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Sample records for comparative structural spectral

  1. [Comparative Study on the Molecular Structures and Spectral Properties of Ponceau 4R and Amaranth].

    PubMed

    Zhang, Yong; Chen, Guo-qing; Zhu, Chun; Hu, Yang-jun

    2015-11-01

    The Edinburgh FLS920P steady-instantaneous fluorescence spectrometer was applied on the detection of the absorption and the emission spectra of ponceau 4R and amaranth, which are isomers to each other. After that, the spectral parameters of them were compared. Then, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used on the optimization of ponceau 4R and amaranth under the ground and excited state, respectively, in order to compare the differences in configurations of them under different states. On the base of the results above, the absorption and emission spectra of the two isomers were calculated with TD-DFT, and the polarized continuum model (PCM) was applied on the base of 6-311++G (d, p). The fluorescence mechanism, the relationships between the properties of fluorescence spectra and the molecular geometry were all analyzed. The results shows that, the structures of the two molecules are non-planar, these two naphthalene rings are not co-planar, respectively, and there's hydrogen bond in amaranth. When the two isomers were on the ground state, the planarity of the naphthalene ring which exists the hydrogen bond mentioned above in amaranth is better than the corresponding part of ponceau 4R. The two isomers are nearly co-planar when they're on the excited state. The molecular structures of ponceau 4R and amaranth optimized above are basically reasonable, for the quantum chemistry calculation spectral results are agree with the experiments. The planarity of the naphthalene rings on the right side in ponceau 4R is worse than that in amaranth, the ponceau 4R molecule experienced more vibration and rotation from the excited to the ground state, lost more energy, which lead to the reduction of energy for emitting fluorescent photons. So ponceau 4R has longer fluorescence emission wave- length than amaranth. In this paper, the molecular structure information of ponceau 4R and amaranth were obtained, and the differences

  2. Non-traditional spectral clustering algorithms for the detection of community structure in complex networks: a comparative analysis

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoke; Gao, Lin

    2011-05-01

    The detection of community structure in complex networks is crucial since it provides insight into the substructures of the whole network. Spectral clustering algorithms that employ the eigenvalues and eigenvectors of an appropriate input matrix have been successfully applied in this field. Despite its empirical success in community detection, spectral clustering has been criticized for its inefficiency when dealing with large scale data sets. This is confirmed by the fact that the time complexity for spectral clustering is cubic with respect to the number of instances; even the memory efficient iterative eigensolvers, such as the power method, may converge slowly to the desired solutions. In efforts to improve the complexity and performance, many non-traditional spectral clustering algorithms have been proposed. Rather than using the real eigenvalues and eigenvectors as in the traditional methods, the non-traditional clusterings employ additional topological structure information characterized by the spectrum of a matrix associated with the network involved, such as the complex eigenvalues and their corresponding complex eigenvectors, eigenspaces and semi-supervised labels. However, to the best of our knowledge, no work has been devoted to comparison among these newly developed approaches. This is the main goal of this paper, through evaluating the effectiveness of these spectral algorithms against some benchmark networks. The experimental results demonstrate that the spectral algorithm based on the eigenspaces achieves the best performance but is the slowest algorithm; the semi-supervised spectral algorithm is the fastest but its performance largely depends on the prior knowledge; and the spectral method based on the complement network shows similar performance to the conventional ones.

  3. Synthesis, Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study

    PubMed Central

    Shawkataly, Omar bin; Goh, Chin-Ping; Tariq, Abu; Khan, Imthyaz Ahmad; Fun, Hoong-Kun; Rosli, Mohd Mustaqim

    2015-01-01

    A series of complexes of the type LAuCl where L = tris(p-tolylarsane), tris(m-tolylarsane), bis(diphenylarsano)ethane, and tris(naphthyl)arsane have been synthesized. All of the new complexes, 1-4, have been fully characterized by means of 1H NMR and 13C NMR spectroscopy and single crystal X-ray crystallography. The structures of complexes 1-4 have been determined from X-ray diffraction data. The linear molecules have an average bond distance between gold-arsenic and gold-chlorine of 2.3390Å and 2.2846Å, respectively. Aurophilic interaction was prominent in complex 1 and 3, whereas complex 2 and 4 do not show any such interaction. The intermolecular gold interaction bond length was affected by the electronegativity of the molecule. The computed values calculated at DFT level using B3LYP function are in good agreement with the experimental results. PMID:25798915

  4. Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: a comparative experimental and DFT study.

    PubMed

    Karabacak, M; Asiri, A M; Al-Youbi, A O; Qusti, A H; Cinar, M

    2014-01-01

    The synthesized three dye derivatives of cyano-stilbene monomer were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic transitions along with the nonlinear optical (NLO) properties of those compounds were presented in this study. The vibrational spectra of investigated compounds were recorded in solid state with FT-IR and FT-Raman spectrometry in the range of 4000-400 cm(-1) and 3600-50 cm(-1), respectively. The theoretical ground state equilibrium conformations and vibrational wavenumbers were carried out by using density functional method with 6-311G(d,p) basis set. Assignments of the fundamental vibrational modes were examined on the basis of the measured data and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The UV absorption spectra of monomers were observed in the range of 200-600 nm in chloroform, acetonitrile and toluene, and time dependent DFT method was used to obtain the electronic properties. The linear polarizability and first hyperpolarizability of the studied molecules indicates that the title compounds can be used as a good nonlinear optical material. A detailed description of spectroscopic behaviors of compounds was given based on the comparison of experimental measurements and theoretical computations. PMID:24177881

  5. Thematic Mapper Spectral Dimensionality and Data Structure

    NASA Technical Reports Server (NTRS)

    Crist, E. P.; Cicone, R. C.

    1985-01-01

    A simulated LANDSAT 4 TM and MSS data set, representing three crops over three growing seasons and a wide variety of soil types, was used to evaluate the structure of TM data and to compare its characteristics to those of MSS data. TM bands 2, 3, and 4, transformed to tasseled cap-like coordinates, provide an equivalent data space to MSS tasseled cap data, with greater dynamic range and no apparent loss of information resulting from the exclusion of the 0.9 to 1.1 micron region. Data from the six reflective TM bands (excluding the thermal band) primarily occupy two planes and a transition zone between them. The plane of vegetation is comparable to the MSS tasseled cap plane, while the plane of soils and transition zone provide a new dimension of information unavailable from the MSS. This added dimension offers promise of improved ability to determine the relative mix of vegetation and soil in the sensor field of view and to estimate soil moisture status. The improvement in spectral characteristics of the TM over the MSS, not to mention the greater spatial resolution, have resulted in a significant increase in the information content of the data.

  6. Spectral Response of Multilayer Optical Structures to Dynamic Loading

    NASA Astrophysics Data System (ADS)

    Scripka, David; Lecroy, Garrett; Lee, Gyuhyon; Sun, Changyan; Kang, Zhitao; Summers, Christopher J.; Thadhani, Naresh N.

    2015-06-01

    Distributed Bragg Reflectors and optical microcavities are multilayer optical structures with spectral properties that are intrinsically sensitive to external perturbations. With nanometer to micrometer dimensions and near instantaneous optical response, these structures show significant potential as the basis for mesoscale time-resolved diagnostics that can be used to probe the dynamic behavior of mesoscale heterogeneous materials. In order to characterize the optical and mechanical behavior of the multilayer structures, a coupled computational-experimental study is underway. A mechanistic analysis of the spectral response of the structures to dynamic loading will be presented, along with computational simulations illustrating the observable spectral effects of 1D shock compression. Results from fabrication of specific multilayer designs and initial laser-driven shock loading experiments will be shown and compared to the simulation results. Preliminary results indicate that the magnitude of dynamic loading can be directly correlated to the altered spectral response. Potential applications of the theoretical diagnostics and challenges associated with spatially resolved data collection methodology will also be discussed. DTRA grant HDTRA-1-12-1-0052 is acknowledged. David Scripka is supported by the Department of Defense through the National Defense Science and Engineering Graduate Fellowship Program.

  7. Instrumentation considerations in spectral imaging for tissue demarcation: comparing three methods of spectral resolution

    NASA Astrophysics Data System (ADS)

    Gebhart, Steven C.; Stokes, David L.; Vo-Dinh, Tuan; Mahadevan-Jansen, Anita

    2005-03-01

    Multiple methodologies exist to implement spectral imaging for tissue demarcation and disease diagnosis. In this paper, benchtop acousto-optic tunable filter (AOTF), liquid-crystal tunable filter (LCTF) and Fourier interferometric spectral imaging systems were quantitatively compared in terms of imaging speed of soft tissue autofluorescence. Optical throughput, image signal-to-noise ratio (SNR), and collagen autofluorescence imaging in chicken breast were assessed. Within this comparison, the Fourier system possessed the largest optical throughput (~50%) relative to the tunable-filter imaging systems; however, its throughput advantage failed to correlate to improved image SNR over the LCTF system. Further, while the autofluorescence imaging capability of the Fourier system exceeded that of the LCTF system for comparable total image integration times, the LCTF is capable of producing equivalent autofluorescence SNR with superior SNR when interrogations at only a few wavelengths are required and the random access filter tuning of the LCTF can be exploited. Therefore, the simple, rugged design and random-access filter-tuning capability of LCTF-based spectral imaging makes it best-suited for clinical development of soft tissue autofluorescence imaging.

  8. Spectrally formulated modeling of a cable-harnessed structure

    NASA Astrophysics Data System (ADS)

    Choi, Jiduck; Inman, Daniel J.

    2014-07-01

    To obtain predictive modeling of the spacecraft, we investigate the effects of adding cables to a simple structure with the goal of developing an understanding of the effects of cables interacting with a structure. In this paper, we present modeling of a cable-harnessed structure by means of the Spectral Element Method (SEM). A double beam model is used to emulate a cable-harnessed structure. SEM modeling can define the location and the number of connections between the two beams in a convenient fashion. The presented modeling is applied and compared with the conventional FEM. The modeling approach was compared and validated with experimental measurements. The validated modeling was implemented to investigate the effect of the number of connections and of the spring stiffness of interconnections. The results show that the proposed modeling can be used as an accurate and efficient solution methodology for a cable-harnessed structure.

  9. Spectral response of multilayer optical structures to dynamic mechanical loading

    NASA Astrophysics Data System (ADS)

    Scripka, David; LeCroy, Garrett; Summers, Christopher J.; Thadhani, Naresh N.

    2015-05-01

    A computational study of Distributed Bragg Reflectors (DBR) and Optical Microcavities (OMC) was conducted to ascertain their potential as time-resolved mesoscale sensors due to their unique structure-driven spectral characteristics. Shock wave propagation simulations of polymer-based DBRs and glass/ceramic-based OMCs were coupled with spectral response calculations to demonstrate the combined dynamic mechanical and spectral response of the structures. Clear spectral shifts in both structures are predicted as a function of dynamic loading magnitude. Potential applications of the structures include high spatial and temporal resolution surface maps of material states, and in-situ probing of material interfaces during dynamic loading.

  10. Spectral differences in real-space electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Jordan, D. K.; Mazziotti, D. A.

    2004-01-01

    Real-space grids for electronic structure calculations are efficient because the potential is diagonal while the second derivative in the kinetic energy may be sparsely evaluated with finite differences or finite elements. In applications to vibrational problems in chemical physics a family of methods known as spectral differences has improved finite differences by several orders of magnitude. In this paper the use of spectral differences for electronic structure is studied. Spectral differences are implemented in two electronic structure programs PARSEC and HARES which currently employ finite differences. Applications to silicon clusters and lattices indicate that spectral differences achieve the same accuracy as finite differences with less computational work.

  11. Passive Microwave Spectral Imaging of Amospheric Structure

    NASA Technical Reports Server (NTRS)

    Staelin, David H.; Rosenkranz, Philip W.

    1998-01-01

    The primary objective of this research was to improve the scientific foundation necessary to full realization of the meteorological potential of the NOAA Advanced Microwave Sounding Unit (AMSU) recently first launched on the NOAA-15 satellite in May, 1998. These advances were made in four main areas: (1) improvements, based on aircraft observations, in the atmospheric transmittance expressions used for interpreting AMSU and similar data; (2) development of neural network retrieval methods for cloud top altitude estimates of approximately 1-km accuracy under cirrus shields--the altitude is that of the larger ice particles aloft, which is related to precipitation rate; (3) analysis of early AMSU flight data with respect to its precipitation sensitivity and fine-scale thermal structure; and (4) improvements to the 54-GHz and 118-GHz MTS aircraft imaging spectrometer now operating on the NASA ER-2 aircraft. More specifically, the oxygen transmittance expressions near 118 GHz were in better agreement with aircraft data when the temperature dependence exponent of the 118.75-GHz linewidth was increased from the MPM92 value (Liebe et al., 1992) of 0.8 to 0.97+/-0.03. In contrast, the observations 52.5-55.8 GHz were consistent with the MPM92 model. Neural networks trained on comparisons of 118-GHz spectral data and coincident stereoscopic video images of convective cells observed from 20-km altitude yielded agreement in their peak altitudes within as little as 1.36 km rms, much of which is stereoscopic error. Imagery using these methods produced useful characterizations for Cyclone Oliver in 1993 and other storms (Schwartz et al., 1996; Spina et al., 1998). Similar neural network techniques yielded simulated rms errors in relative humidity retrievals of 6-14 percent over ocean and 6-15 percent over land at pressure levels from 1013 to 131 mbar (Cabrera-Mercader and Staelin, 1995).

  12. Spectral entropy criteria for structural segmentation in genomic DNA sequences

    NASA Astrophysics Data System (ADS)

    Chechetkin, V. R.; Lobzin, V. V.

    2004-07-01

    The spectral entropy is calculated with Fourier structure factors and characterizes the level of structural ordering in a sequence of symbols. It may efficiently be applied to the assessment and reconstruction of the modular structure in genomic DNA sequences. We present the relevant spectral entropy criteria for the local and non-local structural segmentation in DNA sequences. The results are illustrated with the model examples and analysis of intervening exon-intron segments in the protein-coding regions.

  13. Thematic Mapper Spectral Dimensionality and Data Structure

    NASA Technical Reports Server (NTRS)

    Crist, E. P.; Cicone, R. C.

    1984-01-01

    Thematic Mapper data, simulated from field and laboratory spectrometer measurements of a variety of agricultural crops and a wide range of soils, are analyzed to determine their dispersion in the six space defined by the reflective TM bands (i.e., excluding the thermal band). While similar analyses of MSS data from agricultural scenes show that the vast majority of the MSS data occupy a single plane, the simulated TM data primarily occupy three dimensions, defining two intersecting planes and a zone of transition between the two. Viewing the plane of Vegetation head on provides a projection comparable to the single plane of MSS data. The Plane of Soils and transition zone represent new information made available largely as a result of the longer infrared bands included in the Thematic Mapper. A transformation, named the Thematic Mapper Tasseled Cap, is presented which rotates the TM data such that the described data structure is most readily accessible to view.

  14. The 10 micron spectral structure in comets

    NASA Technical Reports Server (NTRS)

    Lynch, David K.; Russell, Ray W.; Campins, Humberto

    1989-01-01

    The 10 micron spectra of comets Halley (1982i), Wilson (1986l), Kohoutek (1973f) and Bradfield (1987s) are presented and compared. The silicate emission profiles of Halley and Bradfield are seen to be remarkably similar in that both contain a sharp break in the spectrum at 11.3 microns. Comet Bradfield does not show the same double peak structure seen in olivine and reported in Comet Halley be Campins and Ryan (1988) and Bregman, et al. (1987). The authors interpret the 11.3 micron signature as being due to olivine-type dust grains with at least some degree of crystallinity. Olivine alone is not enough to reproduce the shape of the 10 micron structure. However, in view of the authors' past success in fitting interstellar dust features with the emissivity profile obtained from amorphous grains produced by laser-vaporizing olivine, this is a very appealing identification. They note that there are significant variations in olivine spectra due to compositional differences, grain size distribution and related grain temperature variations to make the olivine identification tentative. They further tentatively identify the 9.8 micron feature in Halley as being due to either amorphorous olivine or a phyllosilicate (layer lattice). Neither the spectra of Halley, Kohoutek, nor Bradfield exhibited the 12.2 micron feature seen in Comet Wilson, which may prove diagnostic of the composition or thermal history differences between these comets. IR spectra of various mineral samples are discussed in terms of their match to cometary spectra.

  15. Spectral structure and stability studies on microstructure-fiber continuum

    NASA Astrophysics Data System (ADS)

    Gu, Xun; Kimmel, Mark; Zeek, Erik; Shreenath, Aparna P.; Trebino, Rick P.; Windeler, Robert S.

    2003-07-01

    Although previous direct measurements of the microstructure-fiber continuum have all showed a smooth and stable spectrum, our cross-correlation frequency-resolved optical gating (XFROG) full-intensity-and-phase characterization of the continuum pulse, utilizing sum-frequency-generation with a pre-characterized reference pulse and the angle-dithered-crystal technique, indicates that fine-scale spectral structure exists on a single-shot basis, contrary to previous observations. In particular, deep and fine oscillations are found in the retrieved spectrum, and the retrieved trace contains a "measles" pattern, whereas the measured trace and the independently-measured spectrum are rather smooth. The discrepancy is shown to be the result of unstable single-shot spectral structure. Although the XFROG measurement is not able to directly measure the single-shot fine structure in the trace, the redundancy of information in FROG traces enables the retrieval algorithm to correctly recognize the existence of the spectral fine structure, and restore the structure in the retrieved trace and spectrum. Numerical simulations have supported our hypothesis, and we directly observed the fine spectral structure in single-shot measurements of the continuum spectrum and the structure was seen to be highly unstable, the continuum spectrum appearing smooth only when many shots are averaged. Despite the structure and instability in the continuum spectrum, coherence experiments also reveal that the spectral phase is rather stable, being able to produce well-defined spectral fringes across the entire continuum bandwidth.

  16. A comparative study of the thematic mapper and Landsat spectral bands from field measurement data

    NASA Technical Reports Server (NTRS)

    Badhwar, G. D.; Henderson, K. E.

    1982-01-01

    Principal component and factor analysis techniques were applied to the spectral data collected over 27 field plots of various crops under varying agronomic conditions. The spectral data was integrated over the proposed thematic mapper bands and Landsat MSS spectral bands. The results were examined to compare the discrimination power of the thematic mapper. Previously announced in STAR as N81-33549

  17. Construction of an Ultrahigh Pressure Liquid Chromatography-Tandem Mass Spectral Library of Plant Natural Products and Comparative Spectral Analyses.

    PubMed

    Lei, Zhentian; Jing, Li; Qiu, Feng; Zhang, Hua; Huhman, David; Zhou, Zhiqin; Sumner, Lloyd W

    2015-07-21

    A plant natural product tandem mass spectral library has been constructed using authentic standards and purified compounds. Currently, the library contains 1734 tandem mass spectra for 289 compounds, with the majority (76%) of the compounds being plant phenolics such as flavonoids, isoflavonoids, and phenylpropanoids. Tandem mass spectra and chromatographic retention data were acquired on a triple quadrupole mass spectrometer coupled to an ultrahigh pressure liquid chromatograph using six different collision energies (CEs) (10-60 eV). Comparative analyses of the tandem mass spectral data revealed that the loss of ring substituents preceded the C-ring opening during the fragmentation of flavonoids and isoflavonoids. At lower CE (i.e., 10 and 20 eV), the flavonoids and isoflavonoid central ring structures typically remained intact, and fragmentation was characterized by the loss of the substituents (i.e., methyl and glycosyl groups). At higher CE, the flavonoid and isoflavonoid core ring systems underwent C-ring cleavage and/or rearrangement depending on the structure, particularly hydroxylation patterns. In-source electrochemical oxidation was observed for phenolics that had ortho-diphenol moieties (i.e., vicinal hydroxyl groups on the aromatic rings). The ortho-diphenols were oxidized to ortho-quinones, yielding an intensive and, in most cases, a base ion peak corresponding to a [(M - 2H) - H](-) ion in their mass spectra. The library also contains reverse-phase retention times, allowing for the construction, validation, and testing of an artificial neural network retention prediction of other flavonoids and isoflavonoids not contained within the library. The library is freely available for nonprofit, academic use and it can be downloaded at http://www.noble.org/apps/Scientific/WebDownloadManager/DownloadArea.aspx. PMID:26107650

  18. Comparative analysis of spectral coherence in microresonator frequency combs.

    PubMed

    Torres-Company, Victor; Castelló-Lurbe, David; Silvestre, Enrique

    2014-02-24

    Microresonator combs exploit parametric oscillation and nonlinear mixing in an ultrahigh-Q cavity. This new comb generator offers unique potential for chip integration and access to high repetition rates. However, time-domain studies reveal an intricate spectral coherence behavior in this type of platform. In particular, coherent, partially coherent or incoherent combs have been observed using the same microresonator under different pumping conditions. In this work, we provide a numerical analysis of the coherence dynamics that supports the above experimental findings and verify particular design rules to achieve spectrally coherent microresonator combs. A particular emphasis is placed in understanding the differences between so-called Type I and Type II combs. PMID:24663786

  19. Analysis of InAsSb nBn spectrally filtering photon-trapping structures.

    PubMed

    Schuster, Jonathan; D'Souza, Arvind; Bellotti, Enrico

    2014-08-11

    We have numerically analyzed the electromagnetic and electrical characteristics of InAsSb nBn infrared detectors employing a photon-trapping (PT) structure realized with a periodic array of pyramids intended to provide broadband operation. The three-dimensional numerical simulation model was verified by comparing the simulated dark current and quantum efficiency to experimental data. Then, the power and flexibility of the nBn PT design was used to engineer spectrally filtering PT structures. That is, detectors that have a predetermined spectral response to be more sensitive in certain spectral ranges and less sensitive in others. PMID:25320985

  20. Ion spectral structures observed by the Van Allen Probes

    NASA Astrophysics Data System (ADS)

    Ferradas, C.; Zhang, J.; Spence, H. E.; Kistler, L. M.; Larsen, B.; Reeves, G. D.; Skoug, R. M.; Funsten, H. O.

    2015-12-01

    During the last decades several missions have recorded the presence of dynamic spectral features of energetic ions in the inner magnetosphere. Previous studies have reported single "nose-like" structures occurring alone and simultaneous nose-like structures (up to three). These ion structures are named after the characteristic shapes of energy bands or gaps in the energy-time spectrograms of in situ measured ion fluxes. They constitute the observational signatures of ion acceleration, transport, and loss in the global magnetosphere. The HOPE mass spectrometer onboard the Van Allen Probes measures energetic hydrogen, helium, and oxygen ions near the inner edge of the plasma sheet, where these ion structures are observed. We present a statistical study of nose-like structures, using 2-years measurements from the HOPE instrument. The results provide important details about the spatial distribution (dependence on geocentric distance), spectral features of the structures (differences among species), and geomagnetic conditions under which these structures occur.

  1. Statistical shape analysis of subcortical structures using spectral matching.

    PubMed

    Shakeri, Mahsa; Lombaert, Herve; Datta, Alexandre N; Oser, Nadine; Létourneau-Guillon, Laurent; Lapointe, Laurence Vincent; Martin, Florence; Malfait, Domitille; Tucholka, Alan; Lippé, Sarah; Kadoury, Samuel

    2016-09-01

    Studying morphological changes of subcortical structures often predicate neurodevelopmental and neurodegenerative diseases, such as Alzheimer's disease and schizophrenia. Hence, methods for quantifying morphological variations in the brain anatomy, including groupwise shape analyses, are becoming increasingly important for studying neurological disorders. In this paper, a novel groupwise shape analysis approach is proposed to detect regional morphological alterations in subcortical structures between two study groups, e.g., healthy and pathological subjects. The proposed scheme extracts smoothed triangulated surface meshes from segmented binary maps, and establishes reliable point-to-point correspondences among the population of surfaces using a spectral matching method. Mean curvature features are incorporated in the matching process, in order to increase the accuracy of the established surface correspondence. The mean shapes are created as the geometric mean of all surfaces in each group, and a distance map between these shapes is used to characterize the morphological changes between the two study groups. The resulting distance map is further analyzed to check for statistically significant differences between two populations. The performance of the proposed framework is evaluated on two separate subcortical structures (hippocampus and putamen). Furthermore, the proposed methodology is validated in a clinical application for detecting abnormal subcortical shape variations in Alzheimer's disease. Experimental results show that the proposed method is comparable to state-of-the-art algorithms, has less computational cost, and is more sensitive to small morphological variations in patients with neuropathologies. PMID:27025904

  2. Spectral evolution of pulse structures in gamma-ray bursts

    NASA Technical Reports Server (NTRS)

    Norris, J. P.; Share, G. H.; Messina, D. C.; Dennis, B. R.; Desai, U. D.; Cline, T. L.

    1986-01-01

    The Hard X-Ray Burst Spectrometer (HXRBS) and Gamma-Ray Spectrometer (GRS) data from the Solar Maximum Mission satellite have been searched for gamma-ray bursts with sufficient intensities and relatively simple time profiles such that their spectral behavior may be studied on a time scale of about 1 s. Ten such events were observed with the GRS experiment, and four of these were also detected within the HXRBS field of view. Details are presented for two moderately intense bursts with relatively simple structure. The spectral evolutions of the remaining events are summarized briefly. Results suggest a pattern in the spectral evolution within burst pulses: a tendency for the high-energy emission to lead the low-energy emission, in contrast to the correlation of intensity and spectral hardness reported by Golenetskii et al. (1983).

  3. Electronic structure and spectral properties of RCuSi (R=Nd,Gd) compounds

    NASA Astrophysics Data System (ADS)

    Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, Sachin; Suresh, K. G.

    2016-04-01

    We report a joint experimental and theoretical investigation of optical properties and electronic structure of NdCuSi and GdCuSi compounds. Optical characteristics have been studied employing ellipsometry in a spectral range 0.22-15 μm. Spin-polarized calculations of the electronic structure have been performed using LSDA+U method accounting for electronic correlations in the 4f shell of rare earth elements. Additionally, we probe our electronic structures by calculating the interband optical conductivities and comparing them with spectral measurement. We find that all main features of the experimental curves have been qualitative interpreted using the calculated densities of states.

  4. Comparing passive and active hearing: spectral analysis of transient sounds in bats.

    PubMed

    Goerlitz, Holger R; Hübner, Mathias; Wiegrebe, Lutz

    2008-06-01

    In vision, colour constancy allows the evaluation of the colour of objects independent of the spectral composition of a light source. In the auditory system, comparable mechanisms have been described that allows the evaluation of the spectral shape of sounds independent of the spectral composition of ambient background sounds. For echolocating bats, the evaluation of spectral shape is vitally important both for the analysis of external sounds and the analysis of the echoes of self-generated sonar emissions. Here, we investigated how the echolocating bat Phyllostomus discolor evaluates the spectral shape of transient sounds both in passive hearing and in echolocation as a specialized mode of active hearing. Bats were trained to classify transients of different spectral shape as low- or highpass. We then assessed how the spectral shape of an ambient background noise influenced the spontaneous classification of the transients. In the passive-hearing condition, the bats spontaneously changed their classification boundary depending on the spectral shape of the background. In the echo-acoustic condition, the classification boundary did not change although the background- and spectral-shape manipulations were identical in the two conditions. These data show that auditory processing differs between passive and active hearing: echolocation represents an independent mode of active hearing with its own rules of auditory spectral analysis. PMID:18515714

  5. Spectral properties of a metal-dielectric sensor structure

    NASA Astrophysics Data System (ADS)

    Goldina, N. D.; Terent'ev, V. S.; Simonov, V. A.

    2016-05-01

    Numerical analysis of the spectral characteristics of a two-layer structure is performed in the processes of fabrication, measurement, and application of this structure as a sensor of the refractive index of the external medium. The effect of environmental conditions and parameters of the metal and dielectric layers on the sensor sensitivity is discussed. The results of model calculations are confirmed by experimental studies.

  6. Terahertz time-gated spectral imaging for content extraction through layered structures.

    PubMed

    Redo-Sanchez, Albert; Heshmat, Barmak; Aghasi, Alireza; Naqvi, Salman; Zhang, Mingjie; Romberg, Justin; Raskar, Ramesh

    2016-01-01

    Spatial resolution, spectral contrast and occlusion are three major bottlenecks for non-invasive inspection of complex samples with current imaging technologies. We exploit the sub-picosecond time resolution along with spectral resolution provided by terahertz time-domain spectroscopy to computationally extract occluding content from layers whose thicknesses are wavelength comparable. The method uses the statistics of the reflected terahertz electric field at subwavelength gaps to lock into each layer position and then uses a time-gated spectral kurtosis to tune to highest spectral contrast of the content on that specific layer. To demonstrate, occluding textual content was successfully extracted from a packed stack of paper pages down to nine pages without human supervision. The method provides over an order of magnitude enhancement in the signal contrast and can impact inspection of structural defects in wooden objects, plastic components, composites, drugs and especially cultural artefacts with subwavelength or wavelength comparable layers. PMID:27610926

  7. Dynamic Spectral Structure Specifies Vowels for Adults and Children

    PubMed Central

    Nittrouer, Susan; Lowenstein, Joanna H.

    2014-01-01

    The dynamic specification account of vowel recognition suggests that formant movement between vowel targets and consonant margins is used by listeners to recognize vowels. This study tested that account by measuring contributions to vowel recognition of dynamic (i.e., time-varying) spectral structure and coarticulatory effects on stationary structure. Adults and children (four-and seven-year-olds) were tested with three kinds of consonant-vowel-consonant syllables: (1) unprocessed; (2) sine waves that preserved both stationary coarticulated and dynamic spectral structure; and (3) vocoded signals that primarily preserved that stationary, but not dynamic structure. Sections of two lengths were removed from syllable middles: (1) half the vocalic portion; and (2) all but the first and last three pitch periods. Adults performed accurately with unprocessed and sine-wave signals, as long as half the syllable remained; their recognition was poorer for vocoded signals, but above chance. Seven-year-olds performed more poorly than adults with both sorts of processed signals, but disproportionately worse with vocoded than sine-wave signals. Most four-year-olds were unable to recognize vowels at all with vocoded signals. Conclusions were that both dynamic and stationary coarticulated structures support vowel recognition for adults, but children attend to dynamic spectral structure more strongly because early phonological organization favors whole words. PMID:25536845

  8. Smearing of Observables and Spectral Measures on Quantum Structures

    NASA Astrophysics Data System (ADS)

    Dvurečenskij, Anatolij

    2013-02-01

    An observable on a quantum structure is any σ-homomorphism of quantum structures from the Borel σ-algebra of the real line into the quantum structure which is in our case a monotone σ-complete effect algebra with the Riesz Decomposition Property. We show that every observable is a smearing of a sharp observable which takes values from a Boolean σ-subalgebra of the effect algebra, and we prove that for every element of the effect algebra there corresponds a spectral measure.

  9. Comprehensive spectral approach for community structure analysis on complex networks

    NASA Astrophysics Data System (ADS)

    Danila, Bogdan

    2016-02-01

    A simple but efficient spectral approach for analyzing the community structure of complex networks is introduced. It works the same way for all types of networks, by spectrally splitting the adjacency matrix into a "unipartite" and a "multipartite" component. These two matrices reveal the structure of the network from different perspectives and can be analyzed at different levels of detail. Their entries, or the entries of their lower-rank approximations, provide measures of the affinity or antagonism between the nodes that highlight the communities and the "gateway" links that connect them together. An algorithm is then proposed to achieve the automatic assignment of the nodes to communities based on the information provided by either matrix. This algorithm naturally generates overlapping communities but can also be tuned to eliminate the overlaps.

  10. Refining comparative proteomics by spectral counting to account for shared peptides and multiple search engines

    PubMed Central

    Chen, Yao-Yi; Dasari, Surendra; Ma, Ze-Qiang; Vega-Montoto, Lorenzo J.; Li, Ming

    2013-01-01

    Spectral counting has become a widely used approach for measuring and comparing protein abundance in label-free shotgun proteomics. However, when analyzing complex samples, the ambiguity of matching between peptides and proteins greatly affects the assessment of peptide and protein inventories, differentiation, and quantification. Meanwhile, the configuration of database searching algorithms that assign peptides to MS/MS spectra may produce different results in comparative proteomic analysis. Here, we present three strategies to improve comparative proteomics through spectral counting. We show that comparing spectral counts for peptide groups rather than for protein groups forestalls problems introduced by shared peptides. We demonstrate the advantage and flexibility of this new method in two datasets. We present four models to combine four popular search engines that lead to significant gains in spectral counting differentiation. Among these models, we demonstrate a powerful vote counting model that scales well for multiple search engines. We also show that semi-tryptic searching outperforms tryptic searching for comparative proteomics. Overall, these techniques considerably improve protein differentiation on the basis of spectral count tables. PMID:22552787

  11. Refining comparative proteomics by spectral counting to account for shared peptides and multiple search engines.

    PubMed

    Chen, Yao-Yi; Dasari, Surendra; Ma, Ze-Qiang; Vega-Montoto, Lorenzo J; Li, Ming; Tabb, David L

    2012-09-01

    Spectral counting has become a widely used approach for measuring and comparing protein abundance in label-free shotgun proteomics. However, when analyzing complex samples, the ambiguity of matching between peptides and proteins greatly affects the assessment of peptide and protein inventories, differentiation, and quantification. Meanwhile, the configuration of database searching algorithms that assign peptides to MS/MS spectra may produce different results in comparative proteomic analysis. Here, we present three strategies to improve comparative proteomics through spectral counting. We show that comparing spectral counts for peptide groups rather than for protein groups forestalls problems introduced by shared peptides. We demonstrate the advantage and flexibility of this new method in two datasets. We present four models to combine four popular search engines that lead to significant gains in spectral counting differentiation. Among these models, we demonstrate a powerful vote counting model that scales well for multiple search engines. We also show that semi-tryptic searching outperforms tryptic searching for comparative proteomics. Overall, these techniques considerably improve protein differentiation on the basis of spectral count tables. PMID:22552787

  12. Morphological, structural, and spectral characteristics of amorphous iron sulfates

    NASA Astrophysics Data System (ADS)

    Sklute, E. C.; Jensen, H. B.; Rogers, A. D.; Reeder, R. J.

    2015-04-01

    Current or past brine hydrologic activity on Mars may provide suitable conditions for the formation of amorphous ferric sulfates. Once formed, these phases would likely be stable under current Martian conditions, particularly at low- to mid-latitudes. Therefore, we consider amorphous iron sulfates (AIS) as possible components of Martian surface materials. Laboratory AIS were created through multiple synthesis routes and characterized with total X-ray scattering, thermogravimetric analysis, scanning electron microscopy, visible/near-infrared (VNIR), thermal infrared (TIR), and Mössbauer techniques. We synthesized amorphous ferric sulfates (Fe(III)2(SO4)3 · ~ 6-8H2O) from sulfate-saturated fluids via vacuum dehydration or exposure to low relative humidity (<11%). Amorphous ferrous sulfate (Fe(II)SO4 · ~ 1H2O) was synthesized via vacuum dehydration of melanterite. All AIS lack structural order beyond 11 Å. The short-range (<5 Å) structural characteristics of amorphous ferric sulfates resemble all crystalline reference compounds; structural characteristics for the amorphous ferrous sulfate are similar to but distinct from both rozenite and szomolnokite. VNIR and TIR spectral data for all AIS display broad, muted features consistent with structural disorder and are spectrally distinct from all crystalline sulfates considered for comparison. Mössbauer spectra are also distinct from crystalline phase spectra available for comparison. AIS should be distinguishable from crystalline sulfates based on the position of their Fe-related absorptions in the visible range and their spectral characteristics in the TIR. In the NIR, bands associated with hydration at ~1.4 and 1.9 µm are significantly broadened, which greatly reduces their detectability in soil mixtures. AIS may contribute to the amorphous fraction of soils measured by the Curiosity rover.

  13. [Comparative investigation of locust's phototactic visual spectrum effect and phototactic response to spectral illumination].

    PubMed

    Liu, Qi-Hang; Zhou, Qiang

    2014-07-01

    To provide theoretical support for determining locust's phototactic spectrum, and explore locust's phototactic mechanism stimulated by light, utilizing AvaSpec fiber-optic spectrometer system and AvaLight-DHS, the investigation of locust's phototactic visual spectrum effect after light energy stimulated locust's vision system was carried out and on this basis, utilizing the investigated device of locust's phototactic response to spectral illumination, the discrepancy of locust's phototactic response to spectral illumination was certificated comparatively. The results show that the degree of locust's vision system absorbing the single spectrum photon of 430, 545 and 610 nm is significant and there exists difference, and the behavioral response to orange, violet, green, and blue spectral light has the difference in selective sensitivity, with the intensity of response to violet light being the strongest. The degree of response to orange light is the maximum, simultaneously, locust's vision system absorbing spectral photon energy has selective difference and requirement of illumination time, moreover, the sensitive degree of locust's visual system to spectrum and the strength of the lighting energy, influencing locust's phototactic response degree, and the micro-response of locust's phototactic vision physiology, led by the photoelectric effect of locust absorbing sensitive photon and converting photon energy, is the reason for locust's phototactic orientation response. In addition, locust's phototactic visual spectrum effect, only when the biological photoelectric effect of locust's visual system is stimulated by spectral illumination, can present the sensitivity of the spectral absorption effect, so, using the stronger ultraviolet stimulation characteristic of violet light, the different sensitive stimulation of orange, green, blue spectral light on locust's phototactic vision, and combining orange, violet, green, blue spectral light field mechanism reasonably, can

  14. Urban, Forest, and Agricultural AIS Data: Fine Spectral Structure

    NASA Technical Reports Server (NTRS)

    Vanderbilt, V. C.

    1985-01-01

    Spectra acquired by the Airborne Imaging Spectrometer (AIS) near Lafayette, IN, Ely, MN, and over the Stanford University campus, CA were analyzed for fine spectral structure using two techniques: the ratio of radiance of a ground target to the radiance of a standard and also the correlation coefficient of radiances at adjacent wavelengths. The results show ramp like features in the ratios. These features are due to the biochemical composition of the leaf and to the optical scattering properties of its cuticle. The size and shape of the ramps vary with ground cover.

  15. Comparative study on the spectral properties of boron clusters Bn(0/-1)(n = 38-40).

    PubMed

    Li, Shixiong; Zhang, Zhengping; Long, Zhengwen; Sun, Guangyu; Qin, Shuijie

    2016-01-01

    The all-boron fullerenes B40(-1) and B39(-1) discovered in recent experiments are characterized and revealed using photoelectron spectroscopy. Except for the photoelectron spectroscopy, one may identify such boron clusters with other spectroscopic techniques, such as infrared spectra and Raman spectra. Insight into the spectral properties of boron clusters is important to understand the boron clusters and find their potential applications. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to comparatively study the vibrational frequencies, infrared spectra, Raman spectra and electronic absorption spectra of boron clusters Bn(0/-1)(n = 38-40). The numerical simulations show that such boron clusters have different and meaningful spectral features. These spectral features are readily compared with future spectroscopy measurements and can be used as fingerprints to distinguish the boron clusters Bn(0/-1) with different structures (cage structure or quasi-planar structure) and with different sizes (n = 38-40). PMID:27113504

  16. Comparative study on the spectral properties of boron clusters Bn0/−1(n = 38–40)

    PubMed Central

    Li, Shixiong; Zhang, Zhengping; Long, Zhengwen; Sun, Guangyu; Qin, Shuijie

    2016-01-01

    The all-boron fullerenes B40−1 and B39−1 discovered in recent experiments are characterized and revealed using photoelectron spectroscopy. Except for the photoelectron spectroscopy, one may identify such boron clusters with other spectroscopic techniques, such as infrared spectra and Raman spectra. Insight into the spectral properties of boron clusters is important to understand the boron clusters and find their potential applications. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to comparatively study the vibrational frequencies, infrared spectra, Raman spectra and electronic absorption spectra of boron clusters Bn0/−1(n = 38–40). The numerical simulations show that such boron clusters have different and meaningful spectral features. These spectral features are readily compared with future spectroscopy measurements and can be used as fingerprints to distinguish the boron clusters Bn0/−1 with different structures (cage structure or quasi-planar structure) and with different sizes (n = 38–40). PMID:27113504

  17. Comparative study on the spectral properties of boron clusters Bn0/‑1(n = 38–40)

    NASA Astrophysics Data System (ADS)

    Li, Shixiong; Zhang, Zhengping; Long, Zhengwen; Sun, Guangyu; Qin, Shuijie

    2016-04-01

    The all-boron fullerenes B40‑1 and B39‑1 discovered in recent experiments are characterized and revealed using photoelectron spectroscopy. Except for the photoelectron spectroscopy, one may identify such boron clusters with other spectroscopic techniques, such as infrared spectra and Raman spectra. Insight into the spectral properties of boron clusters is important to understand the boron clusters and find their potential applications. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to comparatively study the vibrational frequencies, infrared spectra, Raman spectra and electronic absorption spectra of boron clusters Bn0/‑1(n = 38–40). The numerical simulations show that such boron clusters have different and meaningful spectral features. These spectral features are readily compared with future spectroscopy measurements and can be used as fingerprints to distinguish the boron clusters Bn0/‑1 with different structures (cage structure or quasi-planar structure) and with different sizes (n = 38–40).

  18. SOLAR RADIO BURSTS WITH SPECTRAL FINE STRUCTURES IN PREFLARES

    SciTech Connect

    Zhang, Yin; Tan, Baolin; Huang, Jing; Tan, Chengming; Karlický, Marian; Mészárosová, Hana; Simões, Paulo J.A.

    2015-01-20

    Good observations of preflare activities are important for us to understand the origin and triggering mechanism of solar flares, and to predict the occurrence of solar flares. This work presents the characteristics of microwave spectral fine structures as preflare activities of four solar flares observed by the Ondřejov radio spectrograph in the frequency range of 0.8-2.0 GHz. We found that these microwave bursts which occurred 1-4 minutes before the onset of flares have spectral fine structures with relatively weak intensities and very short timescales. They include microwave quasi-periodic pulsations with very short periods of 0.1-0.3 s and dot bursts with millisecond timescales and narrow frequency bandwidths. Accompanying these microwave bursts are filament motions, plasma ejection or loop brightening in the EUV imaging observations, and non-thermal hard X-ray emission enhancements observed by RHESSI. These facts may reveal certain independent, non-thermal energy releasing processes and particle acceleration before the onset of solar flares. They may help us to understand the nature of solar flares and to predict their occurrence.

  19. Zebra spectral structures in Jovian decametric radio emissions

    NASA Astrophysics Data System (ADS)

    Rošker, S.; Panchenko, M.; Rucker, H. O.; Brazhenko, A. I.

    2015-10-01

    Jupiter with the largest planetary magnetosphere in the solar system emits intense coherent non-thermal radiation in a wide frequency range. This emission is a result of complicated interactions between the dynamic Jovian magnetosphere and energetic particles supplying free energy from planetary rotation and the interaction between Jupiter and the Galilean moon Io. Decametric radio emission (DAM) is the strongest component of Jovian radiation observed in a frequency range from a few MHz up to 40 MHz. Depending on the time scales the Jovian DAM exhibits different complex spectral structures. Recent observations of the Jovian decametric radio emission using the large ground-based radio telescope URAN-2 (Poltava, Ukraine) enabled the detection of fine spectral structures, specifically zebra stripe-like patterns, never reported before in the Jovian decametric wavelength regime (Figure 1). In this presentation we describe and analyse these new observations by investigating the characteristics of the Jovian decametric zebra patterns. On basis of these findings the possible mechanism of wave generation is discussed and in particular the value of the determination of local plasma densities within the Jovian magnetosphere by remote radio sensing is emphasized.

  20. Dynamic spectral structure specifies vowels for children and adultsa

    PubMed Central

    Nittrouer, Susan

    2008-01-01

    When it comes to making decisions regarding vowel quality, adults seem to weight dynamic syllable structure more strongly than static structure, although disagreement exists over the nature of the most relevant kind of dynamic structure: spectral change intrinsic to the vowel or structure arising from movements between consonant and vowel constrictions. Results have been even less clear regarding the signal components children use in making vowel judgments. In this experiment, listeners of four different ages (adults, and 3-, 5-, and 7-year-old children) were asked to label stimuli that sounded either like steady-state vowels or like CVC syllables which sometimes had middle sections masked by coughs. Four vowel contrasts were used, crossed for type (front/back or closed/open) and consonant context (strongly or only slightly constraining of vowel tongue position). All listeners recognized vowel quality with high levels of accuracy in all conditions, but children were disproportionately hampered by strong coarticulatory effects when only steady-state formants were available. Results clarified past studies, showing that dynamic structure is critical to vowel perception for all aged listeners, but particularly for young children, and that it is the dynamic structure arising from vocal-tract movement between consonant and vowel constrictions that is most important. PMID:17902868

  1. Photon counting spectral CT versus conventional CT: comparative evaluation for breast imaging application

    NASA Astrophysics Data System (ADS)

    Shikhaliev, Polad M.; Fritz, Shannon G.

    2011-04-01

    Spectral CT systems with photon counting detectors have more advantages compared to conventional CT systems. However, clinical applications have been hampered for a long time due to the high demands of clinical systems and limitations of spectroscopic x-ray detectors. Photon counting detector technology has gained considerable improvements in the past decade, and spectral CT has become a hot topic. Several experimental spectral CT systems are under investigation. The purpose of this work was to perform the first direct, side-by-side comparison of existing spectral CT technology with a mature clinical CT system based on a conventional energy integrating detector. We have built an experimental spectral CT system whose main parameters are similar to the parameters of a clinical CT system. The system uses a spectroscopic cadmium zinc telluride (CZT) detector. The detector includes two rows of CZT pixels with 256 pixels in each row. The pixel size is 1 × 1 mm2, and the maximum count rate is 2 Mcounts/pixel/s. The spectral CT system has a magnification factor of 1.62 and the source to detector and source to image distances of 85 and 53 cm, respectively. The above parameters are similar to those of the clinical CT system, Siemens Sensation 16, used for comparison. The two systems were compared by imaging spatial resolution and contrast resolution phantoms made from acrylic cylinders with 14 cm diameters. The resolution phantom included Al wires with 0.3, 0.6, and 1 mm diameters, and 0.25 g cc-1 CaCO3 contrast. The contrast phantom included contrast elements with 1.7, 5, and 15 mg cc-1 iodine, and 1.1, 3.3, and 10 mg cc-1 gadolinium. The phantoms were imaged with the two systems using 120 kVp tube voltage and 470 mR total skin exposure. The spectral CT showed CT numbers, image noise, and spatial and contrast resolutions to be similar within 10% compared to the Siemens 16 system, and provided an average of 10% higher CNR. However, the spectral CT system had a major

  2. Community structure from spectral properties in complex networks

    NASA Astrophysics Data System (ADS)

    Servedio, V. D. P.; Colaiori, F.; Capocci, A.; Caldarelli, G.

    2005-06-01

    We analyze the spectral properties of complex networks focusing on their relation to the community structure, and develop an algorithm based on correlations among components of different eigenvectors. The algorithm applies to general weighted networks, and, in a suitably modified version, to the case of directed networks. Our method allows to correctly detect communities in sharply partitioned graphs, however it is useful to the analysis of more complex networks, without a well defined cluster structure, as social and information networks. As an example, we test the algorithm on a large scale data-set from a psychological experiment of free word association, where it proves to be successful both in clustering words, and in uncovering mental association patterns.

  3. Comparing spatial tuning curves, spectral ripple resolution, and speech perception in cochlear implant users

    PubMed Central

    Anderson, Elizabeth S.; Nelson, David A.; Kreft, Heather; Nelson, Peggy B.; Oxenham, Andrew J.

    2011-01-01

    Spectral ripple discrimination thresholds were measured in 15 cochlear-implant users with broadband (350–5600 Hz) and octave-band noise stimuli. The results were compared with spatial tuning curve (STC) bandwidths previously obtained from the same subjects. Spatial tuning curve bandwidths did not correlate significantly with broadband spectral ripple discrimination thresholds but did correlate significantly with ripple discrimination thresholds when the rippled noise was confined to an octave-wide passband, centered on the STC’s probe electrode frequency allocation. Ripple discrimination thresholds were also measured for octave-band stimuli in four contiguous octaves, with center frequencies from 500 Hz to 4000 Hz. Substantial variations in thresholds with center frequency were found in individuals, but no general trends of increasing or decreasing resolution from apex to base were observed in the pooled data. Neither ripple nor STC measures correlated consistently with speech measures in noise and quiet in the sample of subjects in this study. Overall, the results suggest that spectral ripple discrimination measures provide a reasonable measure of spectral resolution that correlates well with more direct, but more time-consuming, measures of spectral resolution, but that such measures do not always provide a clear and robust predictor of performance in speech perception tasks. PMID:21786905

  4. Structural and Spectral Characteristics of Amorphous Iron Sulfates

    NASA Astrophysics Data System (ADS)

    Sklute, E.; Jensen, H. B.; Rogers, D.; Reeder, R. J.

    2014-12-01

    Substantial evidence points to the existence of hydrated sulfate phases on the Martian surface1-3. In addition, the discovery of recurring slope lineae could point to an active brine hydrologic cycle on the surface4,5. The rapid dehydration of both hydrated sulfates and sulfate-rich brines can lead to the formation of amorphous sulfates. Evidence suggests that the Rocknest soil target and the Sheepbed mudstone interrogated by the Mars Science Laboratory at Gale crater contain ~30 wt.% XRD amorphous material that is rich in both sulfur and iron6. These factors have led us to consider hydrated amorphous iron sulfates as possible components in Martian surface materials. Amorphous iron sulfates were created through multiple synthesis routes, and then characterized with total x-ray scattering, TGA, SEM, visible/near-infrared (VNIR), thermal infrared (TIR), and Mössbauer techniques. We synthesized amorphous ferric sulfates (Fe(III)2(SO4)3•~5-8H2O) from sulfate-saturated fluids via two pathways: vacuum dehydration and exposure to low relative humidity (<11%) using a LiCl buffer. Amorphous ferrous sulfate (Fe(II)SO4•~1H2O) was synthesized via vacuum dehydration of melanterite (Fe(II) SO4•7H2O). We find that both the ferric and ferrous sulfates synthesized from these methods lack long-range (>10Å) order, and thus are truly amorphous. VNIR and TIR spectral data for the amorphous sulfates display broad, muted features consistent with structural disorder and are spectrally distinct from all crystalline sulfates considered for comparison. Mössbauer spectra are also distinct from all crystalline phase spectra available for comparison. The amorphous sulfates should be distinguishable based on the position of their Fe-related absorptions in the visible range and their spectral characteristics in the TIR. In the NIR, which is the spectral range that has primarily been used to detect sulfates on Mars, the bands associated with hydration at ~1.4 and 1.9 μm are significantly

  5. Structural Documentation of Glycan Epitopes: Sequential Mass Spectrometry and Spectral Matching

    NASA Astrophysics Data System (ADS)

    Ashline, David J.; Hanneman, Andrew J. S.; Zhang, Hailong; Reinhold, Vernon N.

    2014-03-01

    Documenting mass spectral data is a fundamental aspect of accepted protocols. In this report, we contrast MSn sequential disassembly spectra obtained from natural and synthetic glycan epitopes. The epitopes considered are clusters found on conjugate termini of lipids and N- and O-glycans of proteins. The latter are most frequently pendant through a CID-labile HexNAc glycosidic linkage. The synthetic samples were supplied by collaborating colleagues and commercial sources and usually possessed a readily released reducing-end linker, a by-product of synthesis. All samples were comparably methylated, extracted, and MSn disassembled to compare their linkage and branching spectral details. Both sample types provide B-ion type fragments early in a disassembly pathway and their compositions are a suggestion of structure. Further steps of disassembly are necessary to confirm the details of linkage and branching. Included in this study were various Lewis and H antigens, 3- and 6-linked sialyl-lactosamine, NeuAc-2,8-NeuAc dimer, and Galα1,3Gal. Sample infusion provided high quality spectral data whereas disassembly to small fragments generates reproducible high signal/noise spectra for spectral matching. All samples were analyzed as sodium adducted positive ions. This study includes comparability statistics and evaluations on several mass spectrometers.

  6. Comparing auditory filter bandwidths, spectral ripple modulation detection, spectral ripple discrimination, and speech recognition: Normal and impaired hearinga)

    PubMed Central

    Davies-Venn, Evelyn; Nelson, Peggy; Souza, Pamela

    2015-01-01

    Some listeners with hearing loss show poor speech recognition scores in spite of using amplification that optimizes audibility. Beyond audibility, studies have suggested that suprathreshold abilities such as spectral and temporal processing may explain differences in amplified speech recognition scores. A variety of different methods has been used to measure spectral processing. However, the relationship between spectral processing and speech recognition is still inconclusive. This study evaluated the relationship between spectral processing and speech recognition in listeners with normal hearing and with hearing loss. Narrowband spectral resolution was assessed using auditory filter bandwidths estimated from simultaneous notched-noise masking. Broadband spectral processing was measured using the spectral ripple discrimination (SRD) task and the spectral ripple depth detection (SMD) task. Three different measures were used to assess unamplified and amplified speech recognition in quiet and noise. Stepwise multiple linear regression revealed that SMD at 2.0 cycles per octave (cpo) significantly predicted speech scores for amplified and unamplified speech in quiet and noise. Commonality analyses revealed that SMD at 2.0 cpo combined with SRD and equivalent rectangular bandwidth measures to explain most of the variance captured by the regression model. Results suggest that SMD and SRD may be promising clinical tools for diagnostic evaluation and predicting amplification outcomes. PMID:26233047

  7. Comparative Protein Structure Modeling Using Modeller

    PubMed Central

    Eswar, Narayanan; Marti-Renom, Marc A.; Madhusudhan, M.S.; Eramian, David; Shen, Min-yi; Pieper, Ursula

    2014-01-01

    Functional characterization of a protein sequence is one of the most frequent problems in biology. This task is usually facilitated by accurate three-dimensional (3-D) structure of the studied protein. In the absence of an experimentally determined structure, comparative or homology modeling can sometimes provide a useful 3-D model for a protein that is related to at least one known protein structure. Comparative modeling predicts the 3-D structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure (templates). The prediction process consists of fold assignment, target-template alignment, model building, and model evaluation. This unit describes how to calculate comparative models using the program MODELLER and discusses all four steps of comparative modeling, frequently observed errors, and some applications. Modeling lactate dehydrogenase from Trichomonas vaginalis (TvLDH) is described as an example. The download and installation of the MODELLER software is also described. PMID:18428767

  8. Spectral analysis and structure preserving preconditioners for fractional diffusion equations

    NASA Astrophysics Data System (ADS)

    Donatelli, Marco; Mazza, Mariarosa; Serra-Capizzano, Stefano

    2016-02-01

    Fractional partial order diffusion equations are a generalization of classical partial differential equations, used to model anomalous diffusion phenomena. When using the implicit Euler formula and the shifted Grünwald formula, it has been shown that the related discretizations lead to a linear system whose coefficient matrix has a Toeplitz-like structure. In this paper we focus our attention on the case of variable diffusion coefficients. Under appropriate conditions, we show that the sequence of the coefficient matrices belongs to the Generalized Locally Toeplitz class and we compute the symbol describing its asymptotic eigenvalue/singular value distribution, as the matrix size diverges. We employ the spectral information for analyzing known methods of preconditioned Krylov and multigrid type, with both positive and negative results and with a look forward to the multidimensional setting. We also propose two new tridiagonal structure preserving preconditioners to solve the resulting linear system, with Krylov methods such as CGNR and GMRES. A number of numerical examples show that our proposal is more effective than recently used circulant preconditioners.

  9. Tunable filter comparator for spectral calibration of near-ambient temperature blackbodies

    NASA Astrophysics Data System (ADS)

    Khromchenko, V. B.; Mekhontsev, S. N.; Hanssen, L. M.

    2007-09-01

    The calibration of infrared (IR) radiometers, thermal imagers and electro-optical systems relies on use of extended area blackbodies (BB) operating in the ambient environment. "Flat plate" designs, typically using a thermoelectric heat pump backed with an air- or liquid-cooled radiator, allow one to adequately meet the requirements of geometrical size and temperature span. The tradeoff comes in the form of limited temperature uniformity and lower emissivity that such an approach can provide given the limitations in achievable thermal conductivity of the plate and reflectance of the black paint, respectively. The availability of spectrally resolved radiance temperature data for infrared calibrators has become especially vital in the last few years with the widespread use of multi- and hyper-spectral electro-optical systems that enable better detection and identification of targets. In an effort to increase the measurement accuracy of IR spectral radiance of near-ambient BB calibrators, NIST has recently built a dedicated capability which is a part of its new AIRI (Advanced Infrared Radiometry and Imaging) facility. The Tunable Filter Comparator (TFC) is a key new element in this setup, allowing us to perform a precise comparison of the unit under test (UUT) with two reference blackbodies of known temperatures and emissivity. The report describes the major design features of the TFC comparator, the algorithm used for signal processing, and results of a performance evaluation of the TFC. The TFC development has enabled us to achieve BB radiance temperature comparisons with a standard deviation of 5 to 15 mK at temperatures of 15-150 C across the 3 to 5 µm and 8 to 12 µm atmospheric band ranges with a relative spectral resolution of 2 to 3%.

  10. Structural investigations of human hairs by spectrally resolved ellipsometry

    NASA Astrophysics Data System (ADS)

    Schulz, Benjamin; Chan, D.; Ruebhausen, M.; Wessel, S.; Wepf, R.

    2006-03-01

    Human hair is a biological layered system composed of two major layers, the cortex and the cuticle. We show spectrally resolved ellipsometry measurements of the ellipsometric parameters ψ and δ of single human hairs. The spectra reflect the layered nature of hair and the optical anisotropy of the hair’s structure. In addition, measurements on strands of human hair show a high reproducibility of the ellipsometric parameters for different hair fiber bundles from the same person. Based on the measurements, we develop a model of the dielectric function of hair that explains the spectra. This model includes the dielectric properties of the cuticle and cortex as well as their associated layer thicknesses. In addition, surface roughness effects modelled by a roughness layer with an complex refractive index given by an effective medium approach can have a significant effect on the measurements. We derive values for the parameters of the cuticle surface roughness layer of the thickness dACu= 273-360 nm and the air inclusion fA= 0.6 -5.7%. [1] accepted for publication in J. Biomed Opt., 2005

  11. Spectral control of spin qubits in diamond photonic structures

    NASA Astrophysics Data System (ADS)

    Acosta, Victor; Santori, Charles; Faraon, Andrei; Huang, Zhihong; Beausoleil, Raymond

    2012-06-01

    Integrated photonic networks based on cavity-coupled spin impurities offer a promising platform for scalable quantum computing. A key ingredient for this technology involves heralding entanglement by interfering indistinguishable photons emitted by pairs of identical spin qubits. The nitrogen-vacancy (NV) center in diamond is an attractive candidate for such a spin-photon interface, as it exhibits long-lived electronic spin coherence, rapid spin manipulation and readout, and the coexistence of both robust cycling and spin-altering Lambda-type transitions. We discuss current research in our lab to control the spectral properties of single NV centers by dynamic Stark tuning [1] and cavity Purcell enhancement [2]. In particular, we report progress on fabricating photonic structures in ultra-pure diamond, where NV centers are likely to have favorable optical properties. [4pt] [1] V. M. Acosta et al., Dynamic stabilization of the optical resonances of single nitrogen-vacancy centers in diamond, arXiv:1112.5490v1 [quant-ph]. [0pt] [2] A. Faraon et al., Coupling of nitrogen-vacancy centers to photonic crystal cavities in monocrystalline diamond, Submitted.

  12. Structure and spectral properties of truxene dye S5

    NASA Astrophysics Data System (ADS)

    Baryshnikov, G. V.; Minaev, B. F.; Minaeva, V. A.; Ning, Z.; Zhang, Q.

    2012-02-01

    On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye.

  13. Comparing spectral resolvability in chinchillas and human listeners using phase discrimination

    NASA Astrophysics Data System (ADS)

    Shofner, William P.; Sparks, Kathryn; Wu, Yuanxing Esther; Pham, Ellen

    2001-05-01

    A tone complex made of harmonic components that are added in cosine-starting phase can be discriminated from complexes comprised of identical harmonics that are added with random-starting phases. Phase discrimination occurs when unresolved harmonics interact within a single auditory channel. When harmonics are resolved, there is less interaction among components resulting in poorer phase discrimination performance. Thus, phase discrimination indirectly reflects spectral resolvability. Performance in a phase discrimination task was measured in chinchillas and human listeners to compare spectral resolvability between the two groups. Subjects discriminated a cosine-phase tone complex from random-phase tone complexes in a go/no-go behavioral paradigm. Tone complexes were comprised of a 250-Hz fundamental frequency and N consecutive higher harmonics, where N was 5, 10, 20, and 40. Performance was evaluated in terms of d'. The results show that the measured d' increased as N increased, and values of d' for each N condition were similar between chinchillas and human listeners. Values of the criterion for each N condition were also similar between chinchillas and humans. The results do not support the hypothesis that spectral resolvability is poorer in chinchillas, but suggest that resolvability is similar between the two groups. [Work supported by NIH/NIDCD.

  14. A comparative study of rhodopsin function in the great bowerbird (Ptilonorhynchus nuchalis): Spectral tuning and light-activated kinetics.

    PubMed

    van Hazel, Ilke; Dungan, Sarah Z; Hauser, Frances E; Morrow, James M; Endler, John A; Chang, Belinda S W

    2016-07-01

    Rhodopsin is the visual pigment responsible for initiating the phototransduction cascade in vertebrate rod photoreceptors. Although well-characterized in a few model systems, comparative studies of rhodopsin function, particularly for nonmammalian vertebrates are comparatively lacking. Bowerbirds are rare among passerines in possessing a key substitution, D83N, at a site that is otherwise highly conserved among G protein-coupled receptors. While this substitution is present in some dim-light adapted vertebrates, often accompanying another unusual substitution, A292S, its functional relevance in birds is uncertain. To investigate functional effects associated with these two substitutions, we use the rhodopsin gene from the great bowerbird (Ptilonorhynchus nuchalis) as a background for site-directed mutagenesis, in vitro expression and functional characterization. We also mutated these sites in two additional rhodopsins that do not naturally possess N83, chicken and bovine, for comparison. Both sites were found to contribute to spectral blue-shifts, but had opposing effects on kinetic rates. Substitutions at site 83 were found to primarily affect the kinetics of light-activated rhodopsin, while substitutions at site 292 had a larger impact on spectral tuning. The contribution of substitutions at site 83 to spectral tuning in particular depended on genetic background, but overall, the effects of substitutions were otherwise surprisingly additive, and the magnitudes of functional shifts were roughly similar across all three genetic backgrounds. By employing a comparative approach with multiple species, our study provides new insight into the joint impact of sites 83 and 292 on rhodopsin structure-function as well as their evolutionary significance for dim-light vision across vertebrates. PMID:26889650

  15. Comparative study of the photopic spectral sensitivity of domestic ducks (Anas platyrhynchos domesticus), turkeys (Meleagris gallopavo gallopavo) and humans.

    PubMed

    Barber, C L; Prescott, N B; Jarvis, J R; Le Sueur, C; Perry, G C; Wathes, C M

    2006-06-01

    1. The photopic spectral sensitivity of domestic ducks and turkeys was determined using an operant psychophysical technique. Spectral sensitivity was determined over a range of specified wavelengths, including UVA, between 326 < lambda < 694 nm and the results were directly compared with human spectral sensitivity measured under similar experimental conditions. 2. Domestic ducks and turkeys had similar spectral sensitivities to each other, and could perceive UVA radiation, although turkeys were more sensitive to UVA than ducks. For both species, peak sensitivity was between 544 < lambda < 577 nm, with reduced sensitivity at lambda = 508 and 600 nm. Both ducks and turkeys had a very different and broader range of spectral sensitivity than the human subjects tested. 3. Spectral sensitivity and UVA perception in these avian species are discussed in relation to their visual ecology and the mechanisms controlling neural processing of colour information. PMID:16787862

  16. A modular approach to the analytic calculation of spectral phase for grisms and other refractive/diffractive structures.

    PubMed

    Durfee, Charles G; Squier, Jeff A; Kane, Steve

    2008-10-27

    Analytic expressions for spectral phase for optical systems are very important for the design of wide-bandwidth optical systems. We describe a general formalism for analytically calculating the spectral phase for arbitrary optical structure made up of nested pairs of plane-parallel interfaces that can be diffractive or refractive. Our primary application is the calculation of the spectral phase of a grism pair, which is then used to analyze the behavior of higher-order phase terms. The analytic expressions for the grism spectral phase provide insight into the tunability of the third-order phase of grisms as well as the fourth-order limits. Our exact and approximate expressions are compared with a raytracing model. PMID:18958079

  17. Structural and spectral comparisons between isomeric benzisothiazole and benzothiazole based aromatic heterocyclic dyes

    NASA Astrophysics Data System (ADS)

    Wang, Yin-Ge; Wang, Yue-Hua; Tao, Tao; Qian, Hui-Fen; Huang, Wei

    2015-09-01

    A pair of isomeric heterocyclic compounds, namely 3-amino-5-nitro-[2,1]-benzisothiazole and 2-amino-6-nitrobenzothiazole, are used as the diazonium components to couple with two N-substituted 4-aminobenzene derivatives. As a result, two pairs of isomeric aromatic heterocyclic azo dyes have been produced and they are structurally and spectrally characterized and compared including single-crystal structures, electronic spectra, solvatochromism and reversible acid-base discoloration, thermal stability and theoretically calculations. It is concluded that both benzisothiazole and benzothiazole based dyes show planar molecular structures and offset π-π stacking interactions, solvatochromism and reversible acid-base discoloration. Furthermore, benzisothiazole based aromatic heterocyclic dyes exhibit higher thermal stability, larger solvatochromic effects and maximum absorption wavelengths than corresponding benzothiazole based ones, which can be explained successfully by the differences of their calculated isomerization energy, dipole moment and molecular band gaps.

  18. Structural templates for comparative protein docking

    PubMed Central

    Anishchenko, Ivan; Kundrotas, Petras J.; Tuzikov, Alexander V.; Vakser, Ilya A.

    2014-01-01

    Structural characterization of protein-protein interactions is important for understanding life processes. Because of the inherent limitations of experimental techniques, such characterization requires computational approaches. Along with the traditional protein-protein docking (free search for a match between two proteins), comparative (template-based) modeling of protein-protein complexes has been gaining popularity. Its development puts an emphasis on full and partial structural similarity between the target protein monomers and the protein-protein complexes previously determined by experimental techniques (templates). The template-based docking relies on the quality and diversity of the template set. We present a carefully curated, non-redundant library of templates containing 4,950 full structures of binary complexes and 5,936 protein-protein interfaces extracted from the full structures at 12Å distance cut-off. Redundancy in the libraries was removed by clustering the PDB structures based on structural similarity. The value of the clustering threshold was determined from the analysis of the clusters and the docking performance on a benchmark set. High structural quality of the interfaces in the template and validation sets was achieved by automated procedures and manual curation. The library is included in the Dockground resource for molecular recognition studies at http://dockground.bioinformatics.ku.edu. PMID:25488330

  19. Spectral analysis of the Forel-Ule Ocean colour comparator scale

    NASA Astrophysics Data System (ADS)

    Wernand, M. R.; van der Woerd, H. J.

    2010-04-01

    François Alphonse Forel (1890) and Willi Ule (1892) composed a colour comparator scale, with tints varying from indigo-blue to coca-cola brown, to quantify the colour of natural waters, like seas, lakes and rivers. For each measurement, the observer compares the colour of the water above a submersed white disc (Secchi disc) with the hand-held scale of pre-defined colours. The scale can be well reproduced from a simple recipe for twenty-one coloured chemical solutions and because the ease of its use, the Forel-Ule (FU) scale has been applied globally and intensively by oceanographers and limnologists from the year 1890. Indeed, the archived FU data belong to the oldest oceanographic data sets and do contain information on the changes in geobiophysical properties of natural waters during the last century. In this article we describe the optical properties of the FU-scale and its ability to cover the colours of natural waters, as observed by the human eye. The recipe of the scale and its reproduction is described. The spectral transmission of the tubes, with belonging chromaticity coordinates, is presented. The FU scale, in all its simplicity, is found to be an adequate ocean colour comparator scale. The scale is well characterized, is stable and observations are reproducible. This supports the idea that the large historic data base of FU measurements is coherent and well calibrated. Moreover, the scale can be coupled to contemporary multi-spectral observations with hand-held and satellite-based spectrometers.

  20. A spectral-structural bag-of-features scene classifier for very high spatial resolution remote sensing imagery

    NASA Astrophysics Data System (ADS)

    Zhao, Bei; Zhong, Yanfei; Zhang, Liangpei

    2016-06-01

    results show that the whole image as the scope of the pooling operator performs better than the scope generated by SP. In addition, SSBFC codes and pools the spectral and structural features separately to avoid mutual interruption between the spectral and structural features. The coding vectors of spectral and structural features are then concatenated into a final coding vector. Finally, SSBFC classifies the final coding vector by support vector machine (SVM) with a histogram intersection kernel (HIK). Compared with the latest scene classification methods, the experimental results with three VHSR datasets demonstrate that the proposed SSBFC performs better than the other classification methods for VHSR image scenes.

  1. Using a spectral approach to compare dynamic and static head driven hyporheic exchange

    NASA Astrophysics Data System (ADS)

    Wörman, Anders; Morén, Ida; Riml, Joakim

    2016-04-01

    Hyporheic exchange is an important process controlling the transportation and fate of solutes in natural streams. The exchange is driven by the hydraulic head gradients over the stream bottom and occurs on a wide range of spatial scales. The hydraulic head gradient is either dominated by the static head, originating from water surface elevation differences or it is dominated by the dynamic head that is created when the velocity head of the stream is transformed to pressure variations along an uneven bed surface. This article uses a power spectral approach to compare the exchange due to the static and dynamic head occurring over a range of spatial scales in the Tullstorps Brook. Prediction of hyporheic exchange is restrained by the complications of performing measurements of high quality and quantity in the field. In this study bottom elevation and water depth was measured with a levelling instrument every 2.56 - 16.83 m along a 500 m long reach of the Tullstorps Brook. The velocity head was calculated at the same sections based on the measured cross section area of the stream and the average discharge during the day when the measurements were done. Parallel to the head investigations a Rhodamine WT tracer test was performed in the reach and the parameters controlling hyporheic exchange was estimated through inverse modelling. These tracer test parameters were compared with theoretical parameters obtained from a spectral model. Hyporheic exchange is often modelled by assuming the head variations to be harmonic with a certain wavelength and amplitude. In the reality the head variation cannot be represented by a single harmonic function, but the representation of head geometry can be improved by superimposing a large number of harmonic functions. Here, to be able to include the whole range of harmonics, we used a power spectral approach to analyse the hydraulic head measurements from the field. The Fourier power spectrum of the data was calculated for the water

  2. Spectral structure of electron antineutrinos from nuclear reactors.

    PubMed

    Dwyer, D A; Langford, T J

    2015-01-01

    Recent measurements of the positron energy spectrum obtained from inverse beta decay interactions of reactor electron antineutrinos show an excess in the 4 to 6 MeV region relative to current predictions. First-principles calculations of fission and beta decay processes within a typical pressurized water reactor core identify prominent fission daughter isotopes as a possible origin for this excess. These calculations also predict percent-level substructures in the antineutrino spectrum due to Coulomb effects in beta decay. Precise measurement of these substructures can elucidate the nuclear processes occurring within reactors. These substructures can be a systematic issue for measurements utilizing the detailed spectral shape. PMID:25615462

  3. Structure and spectral properties of L-histidinium dipicrate dihydrate.

    PubMed

    Sethuram, M; Dhandapani, M; Sethu Raman, M; Amirthaganesan, G; Senthilkumar, K

    2014-01-24

    Non-linear optical active L-histidinium dipicrate dihydrate (LHDD) single crystals were grown by slow evaporation method. The Fourier transform FT-IR, FT-Raman, (1)H and (13)C NMR spectra of the crystal have been recorded and analysed. The spectral analyses confirm the formation of the compound and the stoichiometry. The geometry and spectral characteristics were examined using the density functional theory (DFT) method, B3LYP with 6-31G(d,p) basis set. The first-order hyperpolarisability, energies of frontier molecular orbitals and the Mulliken population analysis were also calculated. The HOMO-LUMO energy gap value 2.73 eV indicates the charge transfer from picrate to histidinium through the hydrogen bond. The second-order NLO properties of the molecule are studied by Kurtz-Perry powder technique. SHG efficiency of the compound is nearly 2.5 times greater than KDP. Theoretical calculations indicate hyperpolarisability of LHDD is 39 times greater than urea. The results show that the title molecule can be used for opto-electronic applications. PMID:24044988

  4. Spectral properties of the temporal evolution of brain network structure

    NASA Astrophysics Data System (ADS)

    Wang, Rong; Zhang, Zhen-Zhen; Ma, Jun; Yang, Yong; Lin, Pan; Wu, Ying

    2015-12-01

    The temporal evolution properties of the brain network are crucial for complex brain processes. In this paper, we investigate the differences in the dynamic brain network during resting and visual stimulation states in a task-positive subnetwork, task-negative subnetwork, and whole-brain network. The dynamic brain network is first constructed from human functional magnetic resonance imaging data based on the sliding window method, and then the eigenvalues corresponding to the network are calculated. We use eigenvalue analysis to analyze the global properties of eigenvalues and the random matrix theory (RMT) method to measure the local properties. For global properties, the shifting of the eigenvalue distribution and the decrease in the largest eigenvalue are linked to visual stimulation in all networks. For local properties, the short-range correlation in eigenvalues as measured by the nearest neighbor spacing distribution is not always sensitive to visual stimulation. However, the long-range correlation in eigenvalues as evaluated by spectral rigidity and number variance not only predicts the universal behavior of the dynamic brain network but also suggests non-consistent changes in different networks. These results demonstrate that the dynamic brain network is more random for the task-positive subnetwork and whole-brain network under visual stimulation but is more regular for the task-negative subnetwork. Our findings provide deeper insight into the importance of spectral properties in the functional brain network, especially the incomparable role of RMT in revealing the intrinsic properties of complex systems.

  5. Spectral properties of the temporal evolution of brain network structure.

    PubMed

    Wang, Rong; Zhang, Zhen-Zhen; Ma, Jun; Yang, Yong; Lin, Pan; Wu, Ying

    2015-12-01

    The temporal evolution properties of the brain network are crucial for complex brain processes. In this paper, we investigate the differences in the dynamic brain network during resting and visual stimulation states in a task-positive subnetwork, task-negative subnetwork, and whole-brain network. The dynamic brain network is first constructed from human functional magnetic resonance imaging data based on the sliding window method, and then the eigenvalues corresponding to the network are calculated. We use eigenvalue analysis to analyze the global properties of eigenvalues and the random matrix theory (RMT) method to measure the local properties. For global properties, the shifting of the eigenvalue distribution and the decrease in the largest eigenvalue are linked to visual stimulation in all networks. For local properties, the short-range correlation in eigenvalues as measured by the nearest neighbor spacing distribution is not always sensitive to visual stimulation. However, the long-range correlation in eigenvalues as evaluated by spectral rigidity and number variance not only predicts the universal behavior of the dynamic brain network but also suggests non-consistent changes in different networks. These results demonstrate that the dynamic brain network is more random for the task-positive subnetwork and whole-brain network under visual stimulation but is more regular for the task-negative subnetwork. Our findings provide deeper insight into the importance of spectral properties in the functional brain network, especially the incomparable role of RMT in revealing the intrinsic properties of complex systems. PMID:26723151

  6. Earlier timbre processing of instrumental tones compared to equally complex spectrally rotated sounds as revealed by the mismatch negativity.

    PubMed

    Christmann, Corinna A; Lachmann, Thomas; Berti, Stefan

    2014-10-01

    Harmonically rich sounds have been shown to be processed more efficiently by the human brain compared to single sinusoidal tones. To control for stimulus complexity as a potentially confounding factor, tones and equally complex spectrally rotated sounds, have been used in the present study to investigate the role of the overtone series in sensory auditory processing in non-musicians. Timbre differences in instrumental tones with equal pitch elicited a MMN which was earlier compared to that elicited by the spectrally rotated sounds, indicating that harmonically rich tones are processed faster compared to non-musical sounds without an overtone series, even when pitch is not the relevant information. PMID:25173970

  7. Structural, spectral and thermal analysis of some metallocephradines

    NASA Astrophysics Data System (ADS)

    Masoud, Mamdouh S.; Ali, Alaa E.; Ghareeb, Doaa A.; Nasr, Nessma M.

    2015-11-01

    A series of cephradine metal complexes were prepared and investigated by elemental analysis, IR, electronic spectra, magnetic susceptibility, ESR spectra, 1HNMR spectral studies and mass spectra. EDX patterns were carried out to emphasis the nature of the particles and the purity of products, while SEM is a sensitive tool used to justify on the microstructure and surface morphology. Thermal behavior of the synthesized complexes was illustrated by different techniques (TGA, DTA and DSC). The thermal decomposition of all the complexes ended with the formation of metal oxides and carbon residue as a final product. Also, the thermodynamic parameters and thermal transitions, such as glass transitions, crystallization and melting temperatures for cephradine and its metal complexes were evaluated and discussed. The entropy change values, ΔS#, showed that the transition states are more ordered than the reacting complexes.

  8. Introducing Spectral Proper Orthogonal Decomposition: Superior identification of coherent structures in turbulent flows

    NASA Astrophysics Data System (ADS)

    Sieber, Moritz; Oberleithner, Kilian; Paschereit, C. Oliver

    2015-11-01

    The identification of coherent structures from experimental or numerical data is an essential task in fluid dynamics. Today's commonly used approaches employ the construction of a modal base that captures the dominant flow structures. Typically, these modes are either energy (POD) or frequency (Fourier decomposition) ranked. However, there are numerous examples where the relevant coherent structures occur at low energies or at multiple frequencies. To overcome the shortcoming of the current ``rigid'' approaches, we propose a new method - Spectral Proper Orthogonal Decomposition (SPOD). It is based on classical POD and it applies to spatially and temporally resolved data. The new method involves an additional temporal constraint that enables a clear separation of phenomena that occur at multiple frequencies and energies. It allows for a continuous shifting from the energy ranked POD to the frequency ranked Fourier decomposition by changing a single parameter. In this presentation we demonstrate the SPOD on experimental data of some flow cases, where the commonly used methods fail to assign the relevant coherent structures to single modes. The SPOD, however, achieves a proper separation of spatially and temporally coherent structures that might be hidden in noise or spread over a wide frequency range. In spite of all these benefits, the algorithmic complexity and computational cost of the SPOD is still comparable to the snapshot POD.

  9. Mineralogical and spectral analysis of Vesta's Gegania and Lucaria quadrangles and comparative analysis of their key features

    NASA Astrophysics Data System (ADS)

    Longobardo, Andrea; Palomba, Ernesto; De Sanctis, Maria Cristina; Zinzi, Angelo; Scully, Jennifer E. C.; Capaccioni, Fabrizio; Tosi, Federico; Zambon, Francesca; Ammannito, Eleonora; Combe, Jean-Philippe; Raymond, Carol A.; Russell, Cristopher T.

    2015-10-01

    This work is aimed at developing and interpreting infrared albedo, pyroxene and OH band depths, and pyroxene band center maps of Vesta's Gegania and Lucaria quadrangles, obtained from data provided by the Visible and InfraRed (VIR) mapper spectrometer on board NASA's Dawn spacecraft. The Gegania and Lucaria quadrangles span latitudes from 22°S to 22°N and longitudes from 0°E to 144°E. The mineralogical and spectral maps identify two large-scale units on this area of Vesta, which extend eastwards and westward of about 60°E, respectively. The two regions are not associated to large-scale geological units, which have a latitudinal distribution rather than longitudinal, but are defined by different contents of carbonaceous chondrites (CC): the eastern region, poor in CCs, is brighter and OH-depleted, whereas the western one, rich in CCs, is darker and OH-enriched. A detailed analysis of the small-scale units in these quadrangles is also performed. Almost all the units show the typical correspondence between high albedo, deep pyroxene bands, short band centers and absence of OH and vice versa. Only a few exceptions occur, such as the ejecta from the Aelia crater, where dark and bright materials are intimately mixed. The most characteristic features of these quadrangles are the equatorial troughs and the Lucaria tholus. The equatorial troughs consist of graben, i.e. a depression limited by two conjugate faults. The graben do not present their own spectral signatures, but spectral parameters similar to their surroundings, in agreement to their structural origin. This is observed also in graben outside the Gegania and Lucaria quadrangles. However, it is possible to observe other structural features, such as tectonic grooves, characterized by a changing composition and hence an albedo variation. This result is confirmed not only by mineralogical maps of Vesta, but also by analyzing the VIRTIS-Rosetta observations of Lutetia. The albedo change is instead a typical

  10. Fold assessment for comparative protein structure modeling.

    PubMed

    Melo, Francisco; Sali, Andrej

    2007-11-01

    Accurate and automated assessment of both geometrical errors and incompleteness of comparative protein structure models is necessary for an adequate use of the models. Here, we describe a composite score for discriminating between models with the correct and incorrect fold. To find an accurate composite score, we designed and applied a genetic algorithm method that searched for a most informative subset of 21 input model features as well as their optimized nonlinear transformation into the composite score. The 21 input features included various statistical potential scores, stereochemistry quality descriptors, sequence alignment scores, geometrical descriptors, and measures of protein packing. The optimized composite score was found to depend on (1) a statistical potential z-score for residue accessibilities and distances, (2) model compactness, and (3) percentage sequence identity of the alignment used to build the model. The accuracy of the composite score was compared with the accuracy of assessment by single and combined features as well as by other commonly used assessment methods. The testing set was representative of models produced by automated comparative modeling on a genomic scale. The composite score performed better than any other tested score in terms of the maximum correct classification rate (i.e., 3.3% false positives and 2.5% false negatives) as well as the sensitivity and specificity across the whole range of thresholds. The composite score was implemented in our program MODELLER-8 and was used to assess models in the MODBASE database that contains comparative models for domains in approximately 1.3 million protein sequences. PMID:17905832

  11. 2D Spatial Frequency Considerations in Comparing 1D Power Spectral Density Measurements

    SciTech Connect

    Takacs, P.Z.; Barber, S.; Church, E.L.; Kaznatcheev, K.; McKinney, W.R.; Yashchuk, V.Y.

    2010-06-14

    The frequency footprint of ID and 2D profiling instruments needs to be carefully considered in comparing ID surface roughness spectrum measurements made by different instruments. Contributions from orthogonal direction frequency components can not be neglected. The use of optical profiling instruments is ubiquitous in the measurement of the roughness of optical surfaces. Their ease-of-use and non-contact measurement method found widespread use in the optics industry for measuring the quality of delicate optical surfaces. Computerized digital data acquisition with these instruments allowed for quick and easy calculation of surface roughness statistics, such as root-mean-square (RMS) roughness. The computing power of the desktop computer allowed for the rapid conversion of spatial domain data into the frequency domain, enabling the application of sophisticated signal processing techniques to be applied to the analysis of surface roughness, the most powerful of which is the power spectral density (PSP) function. Application of the PSD function to surface statistics introduced the concept of 'bandwidth-limited' roughness, where the value of the RMS roughness depends critically upon the spatial frequency response of the instrument. Different instruments with different spatial frequency response characteristics give different answers when measuring the same surface.

  12. The complex ion structure of warm dense carbon measured by spectrally resolved x-ray scattering

    SciTech Connect

    Kraus, D.; Barbrel, B.; Falcone, R. W.; Vorberger, J.; Helfrich, J.; Frydrych, S.; Ortner, A.; Otten, A.; Roth, F.; Schaumann, G.; Schumacher, D.; Siegenthaler, K.; Wagner, F.; Roth, M.; Gericke, D. O.; Wünsch, K.; Bachmann, B.; Döppner, T.; Bagnoud, V.; Blažević, A.; and others

    2015-05-15

    We present measurements of the complex ion structure of warm dense carbon close to the melting line at pressures around 100 GPa. High-pressure samples were created by laser-driven shock compression of graphite and probed by intense laser-generated x-ray sources with photon energies of 4.75 keV and 4.95 keV. High-efficiency crystal spectrometers allow for spectrally resolving the scattered radiation. Comparing the ratio of elastically and inelastically scattered radiation, we find evidence for a complex bonded liquid that is predicted by ab-initio quantum simulations showing the influence of chemical bonds under these conditions. Using graphite samples of different initial densities we demonstrate the capability of spectrally resolved x-ray scattering to monitor the carbon solid-liquid transition at relatively constant pressure of 150 GPa. Showing first single-pulse scattering spectra from cold graphite of unprecedented quality recorded at the Linac Coherent Light Source, we demonstrate the outstanding possibilities for future high-precision measurements at 4th Generation Light Sources.

  13. A Comparative Lab-field-aerial Spectral Study of the Painted Desert, AZ: Implications for CRISM Data Interpretation

    NASA Astrophysics Data System (ADS)

    McKeown, N. K.; Bishop, J. L.; Noe Dobrea, E. Z.

    2011-12-01

    The Painted Desert, AZ has been proposed as an analog site for Mawrth Vallis, Mars [1]. In this study, we compare spectra of the Painted Desert from HyMap, from an ASD spectrometer in the field, and of Painted Desert samples measured in the lab. This comparison will aid in the interpretation of CRISM data by identifying consistent differences between lab measurements, field measurements, and aerial measurements of the same site. Our field sites were located near Five Buttes on Navajo land and at the Teepee site of the Petrified Forest National Park. Rocks in these areas are composed of feldspar, chert, smectite, kaolinite, calcite and dolomite. In comparing our three datasets, the most consistent difference is that the absorption band near 2.2 μm is weaker in the aerial (HyMap) data than both the field and lab data, which are of similar magnitude (Figs. 1 and 2). The weaker bands could be due to the larger footprint of the aerial data (4 m x 4 m), resulting in spectra that may sample a larger variety of materials. The spectral features in the 2-2.5 μm region are due to combinations and overtones of the metal-OH vibration within the mineral structure. That the bands are consistently weaker in the aerial data than the lab and field data could mean that modal estimates based on satellite data from Mars could be underestimating the percentage of phyllosilicates.

  14. Investigation on spectral response of micro-cavity structure by symmetrical tapered fiber tips

    NASA Astrophysics Data System (ADS)

    Liu, Yan; Li, Yang; Yan, Xiaojun; Li, Weidong

    2016-06-01

    We proposed and experimentally demonstrated a micro-cavity structure made of symmetrical tapered fiber tips. The waist of a conventional fiber taper fabricated from heating and stretching technique is symmetrically cleaved, and the aligned fiber tips with air gap constitute a Fabry-Perot micro-cavity due to the reflection at the tip facet. The spectral responses of such micro-cavity structure have been investigated both in beam propagation models and experiments. The multibeam interference in the micro-cavity and the impact of the waist diameter and cavity length on the spectral response has been successfully demonstrated. And a micro-cavity structure with 45 μm waist diameter was experimentally achieved, the measured spectra agree well with the simulation ones, indicating that the spectral response of the micro-cavity structure is contributed by both the multibeam interference and the Fabry-Perot micro-cavity.

  15. Structural and spectral investigation of terbium molybdate nanophosphor

    NASA Astrophysics Data System (ADS)

    Mani, Kamal P.; Vimal, G.; Biju, P. R.; Joseph, Cyriac; Unnikrishnan, N. V.; Ittyachen, M. A.

    2015-09-01

    Terbium molybdate nanophosphors were synthesized through a facile sol-gel route. The structure of the phosphors was characterized by X-ray diffraction, Raman spectra and Fourier transform infrared spectroscopy analysis. The X-ray diffraction studies revealed that the structure of the nanophosphor gradually changes from monoclinic to orthorhombic phase as heated from 700 to 900 °C. High resolution transmission electron microscopy, SAED and EDS were also employed to characterize the size, crystallinity and composition of the samples. Detailed spectroscopic investigations were carried out by Judd-Ofelt analysis based on UV-Visible-NIR absorption and emission spectra. The luminescence spectra suggest that phosphors with orthorhombic structure have better luminescence properties than the monoclinic structure. The phosphors showed intense green emission under near-UV excitation due to the energy transfer from the host lattice to Tb3+ ions. The CIE coordinates suggest enhanced color purity for green emission and short fluorescence decay values proposes the suitability for LED applications. These phosphors can be applied as promising candidates for blue and near-UV excited WLEDs.

  16. A Better Sunscreen: Structural Effects on Spectral Properties

    ERIC Educational Resources Information Center

    Huck, Lawrence A.; Leigh, William J.

    2010-01-01

    A modification of the mixed-aldol synthesis of dibenzylideneacetone, prepared from acetone and benzaldehyde, is described wherein acetone is replaced with a series of cyclic ketones with ring sizes of 5-7 carbons. The structural variations in the resulting conjugated ketones produce regular variations in the UV-vis absorption spectra. The choice…

  17. Structural and spectral investigation of terbium molybdate nanophosphor.

    PubMed

    Mani, Kamal P; Vimal, G; Biju, P R; Joseph, Cyriac; Unnikrishnan, N V; Ittyachen, M A

    2015-09-01

    Terbium molybdate nanophosphors were synthesized through a facile sol-gel route. The structure of the phosphors was characterized by X-ray diffraction, Raman spectra and Fourier transform infrared spectroscopy analysis. The X-ray diffraction studies revealed that the structure of the nanophosphor gradually changes from monoclinic to orthorhombic phase as heated from 700 to 900 °C. High resolution transmission electron microscopy, SAED and EDS were also employed to characterize the size, crystallinity and composition of the samples. Detailed spectroscopic investigations were carried out by Judd-Ofelt analysis based on UV-Visible-NIR absorption and emission spectra. The luminescence spectra suggest that phosphors with orthorhombic structure have better luminescence properties than the monoclinic structure. The phosphors showed intense green emission under near-UV excitation due to the energy transfer from the host lattice to Tb(3+) ions. The CIE coordinates suggest enhanced color purity for green emission and short fluorescence decay values proposes the suitability for LED applications. These phosphors can be applied as promising candidates for blue and near-UV excited WLEDs. PMID:25919330

  18. [Comparative hierarchic structure of the genetic language].

    PubMed

    Ratner, V A

    1993-05-01

    The genetical texts and genetic language are built according to hierarchic principle and contain no less than 6 levels of coding sequences, separated by marks of punctuation, separation and indication: codons, cistrons, scriptons, replicons, linkage groups, genomes. Each level has all the attributes of the language. This hierarchic system expresses some general properties and regularities. The rules of genetic language being determined, the variability of genetical texts is generated by block-modular combinatorics on each level. Between levels there are some intermediate sublevels and module types capable of being combined. The genetic language is compared with two different independent linguistic systems: human natural languages and artificial programming languages. Genetic language is a natural one by its origin, but it is a typical technical language of the functioning genetic regulatory system--by its predestination. All three linguistic systems under comparison have evident similarity of the organization principles and hierarchical structures. This argues for similarity of their principles of appearance and evolution. PMID:8335232

  19. Spectral and structural comparison between bright and dim green fluorescent proteins in Amphioxus

    PubMed Central

    Bomati, Erin K.; Haley, Joy E.; Noel, Joseph P.; Deheyn, Dimitri D.

    2014-01-01

    The cephalochordate Amphioxus naturally co-expresses fluorescent proteins (FPs) with different brightness, which thus offers the rare opportunity to identify FP molecular feature/s that are associated with greater/lower intensity of fluorescence. Here, we describe the spectral and structural characteristics of green FP (bfloGFPa1) with perfect (100%) quantum efficiency yielding to unprecedentedly-high brightness, and compare them to those of co-expressed bfloGFPc1 showing extremely-dim brightness due to low (0.1%) quantum efficiency. This direct comparison of structure-function relationship indicated that in the bright bfloGFPa1, a Tyrosine (Tyr159) promotes a ring flipping of a Tryptophan (Trp157) that in turn allows a cis-trans transformation of a Proline (Pro55). Consequently, the FP chromophore is pushed up, which comes with a slight tilt and increased stability. FPs are continuously engineered for improved biochemical and/or photonic properties, and this study provides new insight to the challenge of establishing a clear mechanistic understanding between chromophore structural environment and brightness level. PMID:24968921

  20. Spectral and structural comparison between bright and dim green fluorescent proteins in Amphioxus.

    PubMed

    Bomati, Erin K; Haley, Joy E; Noel, Joseph P; Deheyn, Dimitri D

    2014-01-01

    The cephalochordate Amphioxus naturally co-expresses fluorescent proteins (FPs) with different brightness, which thus offers the rare opportunity to identify FP molecular feature/s that are associated with greater/lower intensity of fluorescence. Here, we describe the spectral and structural characteristics of green FP (bfloGFPa1) with perfect (100%) quantum efficiency yielding to unprecedentedly-high brightness, and compare them to those of co-expressed bfloGFPc1 showing extremely-dim brightness due to low (0.1%) quantum efficiency. This direct comparison of structure-function relationship indicated that in the bright bfloGFPa1, a Tyrosine (Tyr159) promotes a ring flipping of a Tryptophan (Trp157) that in turn allows a cis-trans transformation of a Proline (Pro55). Consequently, the FP chromophore is pushed up, which comes with a slight tilt and increased stability. FPs are continuously engineered for improved biochemical and/or photonic properties, and this study provides new insight to the challenge of establishing a clear mechanistic understanding between chromophore structural environment and brightness level. PMID:24968921

  1. Spectral and total temperature-dependent emissivities of few-layer structures on a metallic substrate.

    PubMed

    Blandre, Etienne; Chapuis, Pierre-Olivier; Vaillon, Rodolphe

    2016-01-25

    We investigate the thermal radiative emission of few-layer structures deposited on a metallic substrate and its dependence on temperature with the Fluctuational Electrodynamics approach. We highlight the impact of the variations of the optical properties of metallic layers on their temperature-dependent emissivity. Fabry-Pérot spectral selection involving at most two transparent layers and one thin reflective layer leads to well-defined peaks and to the amplification of the substrate emission. For a single Fabry-Pérot layer on a reflective substrate, an optimal thickness that maximizes the emissivity of the structure can be determined at each temperature. A thin lossy layer deposited on the previous structure can enhance interference phenomena, and the analysis of the participation of each layer to the emission shows that the thin layer is the main source of emission. Eventually, we investigate a system with two Fabry-Pérot layers and a metallic thin layer, and we show that an optimal architecture can be found. The total hemispherical emissivity can be increased by one order of magnitude compared to the substrate emissivity. PMID:26832589

  2. SPECTRAL PROPERTIES OF REGIONS AND STRUCTURES IN THE INTERSTELLAR BOUNDARY EXPLORER (IBEX) SKY MAPS

    SciTech Connect

    Dayeh, M. A.; McComas, D. J.; Livadiotis, G.; Ebert, R. W.; Schwadron, N. A.; Funsten, H. O.; Janzen, P.; Reisenfeld, D. B.

    2011-06-10

    We study the spectral properties of different regions and structures in the energetic neutral atom (ENA) maps at energies from {approx}0.5 keV to {approx}6 keV from the Interstellar Boundary Explorer (IBEX) mission. We find that (1) an ankle-shaped break (spectrum hardens) between {approx}1 keV and {approx}2 keV characterizes the polar spectra and the right flank, while a knee-shaped break (spectrum softens) describes the ribbon, nose, and the front region spectra; (2) the spectral indices across full latitudinal range (tail and poles) comprise a dependence reflecting a knee break at mid latitudes and an ankle break at high latitudes. This latitudinal evolution has inflection points at {approx}40 deg. S and {approx}36 deg. N, and is strongly correlated with the solar wind speed structure obtained by the Ulysses/SWOOPS instrument during its fast latitude scan in 2007. Our study confirms that the ecliptic latitude predominantly orders the spectral signatures of ENA distributions. This ordering may reflect the average solar wind properties that vary characteristically with latitude around solar minimum. We report on the spectral analyses of six regions and two structures in the IBEX maps. We also discuss the spectral asymmetries between the north and the south polar regions, their correlation with solar wind measurements, and the implications of these observations. Thus, we show detailed connections between the IBEX energy spectra and latitudinal properties of solar wind.

  3. Spectral Graph Analyses of Water Hydrogen-Bonding Network and Osmolyte Aggregate Structures in Osmolyte-Water Solutions.

    PubMed

    Lee, Hochan; Choi, Jun-Ho; Verma, Pramod Kumar; Cho, Minhaeng

    2015-11-12

    Recently, it was shown that the spectral graph theory is exceptionally useful for understanding not only morphological structural differences in ion aggregates but also similarities between an ion network and a water H-bonding network in highly concentrated salt solutions. Here, we present spectral graph analysis results on osmolyte aggregates and water H-bonding network structures in aqueous renal osmolyte solutions. The quantitative analyses of the adjacency matrices that are graph-theoretical representations of aggregates of osmolyte molecules and water H-bond structures provide the ensemble average eigenvalue spectra and degree distribution. We show that urea molecules form quite different morphological structures compared to other protecting renal osmolyte molecules in water, particularly sorbitol and trimethylglycine, which are well-known protecting osmolytes, and at high concentrations exhibit a strong propensity to form morphological structures that are graph-theoretically similar to that of the water H-bond network. Conversely, urea molecules, even at similarly high concentrations, form separated clusters instead of extended osmolyte-osmolyte networks. This difference in morphological structure of osmolyte-osmolyte aggregates between protecting and destabilizing osmolytes is considered to be an important observation that led us to propose a hypothesis on the osmolyte aggregate growth mechanism via either osmolyte network formation or segregated osmolyte cluster formation. We anticipate that the present spectral graph analyses of osmolyte aggregate structures and their interplay with the water H-bond network structure in highly concentrated renal osmolyte solutions could provide important information on the osmolyte effects of not only water structures but also protein stability in biologically relevant osmolyte solutions. PMID:26473387

  4. Comparing Factor Structures of Adolescent Psychopathology

    ERIC Educational Resources Information Center

    Verona, Edelyn; Javdani, Shabnam; Sprague, Jenessa

    2011-01-01

    Research on the structure of adolescent psychopathology can provide information on broad factors that underlie different forms of maladjustment in youths. Multiple studies from the literature on adult populations suggest that 2 factors, Internalizing and Externalizing, meaningfully comprise the factor structure of adult psychopathology (e.g.,…

  5. Molecular structure, spectral constants, and fermi resonances in chlorine nitrate

    NASA Astrophysics Data System (ADS)

    Petkie, Douglas T.; Butler, Rebecca A. H.; Helminger, Paul; De Lucia, Frank C.

    2004-06-01

    Chlorine nitrate has two low-lying vibrational modes that lead to a series of Fermi resonances in the 9 υ97 υ7 family of levels that include the 9 2⇔7 1 and 9 3⇔7 19 1 dyads and the 9 4⇔9 27 1⇔7 2 and 9 5⇔9 37 1⇔9 17 2 triads. These states, along with the ground and 9 1 vibrational states, have been previously analyzed with millimeter and submillimeter wave spectroscopy and provide a substantial body of data for the investigation of these resonances and their impact on calculated spectroscopic constants and structural parameters. Due to fitting indeterminacies, these previous analyses did not include the main Fermi resonance interaction term. Consequently, the fitted rotational constants are linear combinations of the unmixed rotational constants of the basis vibrational states. In this paper, we have calculated the contributions of the Fermi resonances to the observed rotational constants in a model that determines the vibrational-rotational constants, the Fermi term and the mixing between interacting vibrational states, the cubic potential constant ( φ997) that connects interacting levels through a Fermi resonance, and the inertial defects. These results agree with predictions from ab initio and harmonic force field calculations and provide further experimental information for the determination of the fundamental molecular properties of chlorine nitrate.

  6. Spectral structure near the 11.3 micron emission feature

    NASA Technical Reports Server (NTRS)

    Witteborn, Fred C.; Sandford, Scott A.; Bregman, Jesse D.; Allamandola, Louis J.; Cohen, M.; Wooden, Diane

    1989-01-01

    If the 11.3 micron emission feature seen in the spectra of many planetary nebulae, H II regions, and reflection nebulae is attributable to polycyclic aromatic hydrocarbons (PAHs), then additional features should be present between 11.3 and 13.0 microns. Moderate resolution spectra of NGC 7027, HD 44179, BD+30 deg 3639, and IRAS 21282+5050 are presented which show evidence for new emission features centered near 12.0 and 12.7 microns. These are consistent with an origin from PAHs and can be used to constrain the molecular structure of the family of PAHs responsible for the infrared features. There is an indication that coronene-like PAHs contribute far more to the emission from NGC 7027 than to the emission from HD 44179. The observed asymmetric profile of the 11.3 micron band in all the spectra is consistent with the slight anharmonicity expected in the C-H out-of-plane bending mode in PAHs. A series of repeating features between 10 and 11 microns in the spectrum of HD 44179 suggests a simple hydride larger than 2 atoms is present in the gas phase in this object.

  7. Protein structure, spectral properties, and photobiological function of lumazine protein

    NASA Astrophysics Data System (ADS)

    Lee, John W.; Bradley, Elizabeth A.; O'Kane, Dennis J.

    1992-04-01

    Protein sequence analysis, nuclear magnetic resonance, and fluorescence dynamics have been applied in a determination of the interactions of the lumazine derivative with the amino acid residues in the proposed ligand binding site of lumazine protein. It is these interactions that `tune' the excited state properties of the bound lumazine so that it can perform its photobiological function as the emitter of bioluminescence in Photobacterium species. A three- way sequence alignment shows that lumazine protein is homologous with the yellow- fluorescent protein of Vibrio fischeri and the riboflavin synthase from Bacillus subtilis. This last enzyme is ubiquitous in procaryotes, and utilizes two of these same lumazines as substrates for the production of riboflavin. By analogy with riboflavin synthase, a short sequence in the lumazine protein has been suggested as the ligand binding site. In riboflavin synthase there is a second binding site, but this is absent in lumazine protein, thus negating any synthase activity for this protein. Hydrogen bonds to the residues in this binding domain and `freeze' the lumazine structure into the highly polar tautomer deduced from NMR evidence. This also accounts for the rigidity of binding shown by the 23 ns (2 degree(s)C) rotational correlation time of the bound ligand as well as the strong blue shift of the fluorescence maximum, from 490 nm free to 475 nm when bound.

  8. Spectral structure across the syllable specifies final-stop voicing for adults and children alike

    PubMed Central

    Nittrouer, Susan; Lowenstein, Joanna H.

    2008-01-01

    Traditional accounts of speech perception generally hold that listeners use isolable acoustic “cues” to label phonemes. For syllable-final stops, duration of the preceding vocalic portion and formant transitions at syllable’s end have been considered the primary cues to voicing decisions. The current experiment tried to extend traditional accounts by asking two questions concerning voicing decisions by adults and children: (1) What weight is given to vocalic duration versus spectral structure, both at syllable’s end and across the syllable? (2) Does the naturalness of stimuli affect labeling? Adults and children (4, 6, and 8 years old) labeled synthetic stimuli that varied in vocalic duration and spectral structure, either at syllable’s end or earlier in the syllable. Results showed that all listeners weighted dynamic spectral structure, both at syllable’s end and earlier in the syllable, more than vocalic duration, and listeners performed with these synthetic stimuli as listeners had performed previously with natural stimuli. The conclusion for accounts of human speech perception is that rather than simply gathering acoustic cues and summing them to derive strings of phonemic segments, listeners are able to attend to global spectral structure, and use it to help recover explicitly phonetic structure. PMID:18177167

  9. Spectral structure across the syllable specifies final-stop voicing for adults and children alike.

    PubMed

    Nittrouer, Susan; Lowenstein, Joanna H

    2008-01-01

    Traditional accounts of speech perception generally hold that listeners use isolable acoustic "cues" to label phonemes. For syllable-final stops, duration of the preceding vocalic portion and formant transitions at syllable's end have been considered the primary cues to voicing decisions. The current experiment tried to extend traditional accounts by asking two questions concerning voicing decisions by adults and children: (1) What weight is given to vocalic duration versus spectral structure, both at syllable's end and across the syllable? (2) Does the naturalness of stimuli affect labeling? Adults and children (4, 6, and 8 years old) labeled synthetic stimuli that varied in vocalic duration and spectral structure, either at syllable's end or earlier in the syllable. Results showed that all listeners weighted dynamic spectral structure, both at syllable's end and earlier in the syllable, more than vocalic duration, and listeners performed with these synthetic stimuli as listeners had performed previously with natural stimuli. The conclusion for accounts of human speech perception is that rather than simply gathering acoustic cues and summing them to derive strings of phonemic segments, listeners are able to attend to global spectral structure, and use it to help recover explicitly phonetic structure. PMID:18177167

  10. Extracting structural features of rat sciatic nerve using polarization-sensitive spectral domain optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Islam, M. Shahidul; Oliveira, Michael C.; Wang, Yan; Henry, Francis P.; Randolph, Mark A.; Park, B. Hyle; de Boer, Johannes F.

    2012-05-01

    We present spectral domain polarization-sensitive optical coherence tomography (SD PS-OCT) imaging of peripheral nerves. Structural and polarization-sensitive OCT imaging of uninjured rat sciatic nerves was evaluated both qualitatively and quantitatively. OCT and its functional extension, PS-OCT, were used to image sciatic nerve structure with clear delineation of the nerve boundaries to muscle and adipose tissues. A long-known optical effect, bands of Fontana, was also observed. Postprocessing analysis of these images provided significant quantitative information, such as epineurium thickness, estimates of extinction coefficient and birefringence of nerve and muscle tissue, frequency of bands of Fontana at different stretch levels of nerve, and change in average birefringence of nerve under stretched condition. We demonstrate that PS-OCT combined with regular-intensity OCT (compared with OCT alone) allows for a clearer determination of the inner and outer boundaries of the epineurium and distinction of nerve and muscle based on their birefringence pattern. PS-OCT measurements on normal nerves show that the technique is promising for studies on peripheral nerve injury.

  11. Recovery of forest structure and spectral properties after selective logging in lowland Bolivia.

    PubMed

    Broadbent, Eben N; Zarin, Daniel J; Asner, Gregory P; Peña-Claros, Marielos; Cooper, Amanda; Littell, Ramon

    2006-06-01

    Effective monitoring of selective logging from remotely sensed data requires an understanding of the spatial and temporal thresholds that constrain the utility of those data, as well as the structural and ecological characteristics of forest disturbances that are responsible for those constraints. Here we assess those thresholds and characteristics within the context of selective logging in the Bolivian Amazon. Our study combined field measurements of the spatial and temporal dynamics of felling gaps and skid trails ranging from <1 to 19 months following reduced-impact logging in a forest in lowland Bolivia with remote-sensing measurements from simultaneous monthly ASTER satellite overpasses. A probabilistic spectral mixture model (AutoMCU) was used to derive per-pixel fractional cover estimates of photosynthetic vegetation (PV), non-photosynthetic vegetation (NPV), and soil. Results were compared with the normalized difference in vegetation index (NDVI). The forest studied had considerably lower basal area and harvest volumes than logged sites in the Brazilian Amazon where similar remote-sensing analyses have been performed. Nonetheless, individual felling-gap area was positively correlated with canopy openness, percentage liana coverage, rates of vegetation regrowth, and height of remnant NPV. Both liana growth and NPV occurred primarily in the crown zone of the felling gap, whereas exposed soil was limited to the trunk zone of the gap. In felling gaps >400 m2, NDVI, and the PV and NPV fractions, were distinguishable from unlogged forest values for up to six months after logging; felling gaps <400 m2 were distinguishable for up to three months after harvest, but we were entirely unable to distinguish skid trails from our analysis of the spectral data. PMID:16827009

  12. Measurements of the spectral location of the structured target resonance for ultrarelativistic electrons

    NASA Astrophysics Data System (ADS)

    Andersen, K. K.; Andersen, S. L.; Knudsen, H.; Mikkelsen, R. E.; Thomsen, H. D.; Uggerhøj, U. I.; Wistisen, T. N.; Esberg, J.; Sona, P.; Mangiarotti, A.; Ketel, T. J.

    2014-05-01

    When an ultrarelativistic electron traverses two closely spaced foils, a radiation spectrum 'resonance' appears, arising from the photon formation length extending from one foil, across the gap and into the second foil. Several theoretical approaches yield quite different answers to the spectral location of this 'resonance', and we have therefore in the CERN NA63 collaboration addressed the question experimentally with a 178 GeV electron beam. The experimental technique used - where a variable gap separates two thin gold foils - allows for a direct measurement of a length that is closely related to the distance over which the photon formation takes place. These are the first measurements to observe the gap dependence of the energy of the 'resonance' in the radiation spectrum from a structured target on a truly macroscopic scale up to 0.5 mm. The results are compared with the theory of Baier and Katkov, with both the modified and unmodified theories of Blankenbecler as well as with a naïve, straightforward expectation. Surprisingly, the experiment shows a clear preference for the two latter, comparatively unsophisticated, approaches.

  13. Spectral structures and their generation mechanisms for solar radio type-I bursts

    SciTech Connect

    Iwai, K.; Miyoshi, Y.; Masuda, S.; Tsuchiya, F.; Morioka, A.; Misawa, H.

    2014-07-01

    The fine spectral structures of solar radio type-I bursts were observed by the solar radio telescope AMATERAS. The spectral characteristics, such as the peak flux, duration, and bandwidth, of the individual burst elements were satisfactorily detected by the highly resolved spectral data of AMATERAS with the burst detection algorithm that is improved in this study. The peak flux of the type-I bursts followed a power-law distribution with a spectral index of 2.9-3.3, whereas their duration and bandwidth were distributed more exponentially. There were almost no correlations between the peak flux, duration, and bandwidth. That means there was no similarity in the shapes of the burst spectral structures. We defined the growth rate of a burst as the ratio between its peak flux and duration. There was a strong correlation between the growth rate and peak flux. These results suggest that the free energy of type-I bursts that is originally generated by nonthermal electrons is modulated in the subsequent stages of the generation of nonthermal electrons, such as plasma wave generation, radio wave emissions, and propagation. The variation of the timescale of the growth rate is significantly larger than that of the coronal environments. These results can be explained by the situation wherein the source region may have the inhomogeneity of an ambient plasma environment, such as the boundary of open and closed field lines, and the superposition of entire emitted bursts was observed by the spectrometer.

  14. Uncertainty of Comparative Judgments and Multidimensional Structure

    ERIC Educational Resources Information Center

    Sjoberg, Lennart

    1975-01-01

    An analysis of preferences with respect to silhouette drawings of nude females is presented. Systematic intransitivities were discovered. The dispersions of differences (comparatal dispersons) were shown to reflect the multidimensional structure of the stimuli, a finding expected on the basis of prior work. (Author)

  15. Reactance, Restoration, and Cognitive Structure: Comparative Statics

    ERIC Educational Resources Information Center

    Bessarabova, Elena; Fink, Edward L.; Turner, Monique

    2013-01-01

    This study (N = 143) examined the effects of freedom threat on cognitive structures, using recycling as its topic. The results of a 2(Freedom Threat: low vs. high) x 2(Postscript: restoration vs. filler) plus 1(Control) experiment indicated that, relative to the control condition, high freedom threat created a boomerang effect for the targeted…

  16. Compare, Contrast, Comprehend: Using Compare-Contrast Text Structures with ELLs in K-3 Classrooms

    ERIC Educational Resources Information Center

    Dreher, Mariam Jean; Gray, Jennifer Letcher

    2009-01-01

    In this article, we describe how to help primary-grade English language learners use compare-contrast text structures. Specifically, we explain (a) how to teach students to identify the compare-contrast text structure, and to use this structure to support their comprehension, (b) how to use compare-contrast texts to activate and extend students'…

  17. Electronic structure and spectral-luminescent properties of 1,2,4,6-tetrasubstituted pyridinium salts

    SciTech Connect

    Korunova, A.F.; Krainov, I.P.; Protsenko, E.G.

    1985-09-01

    The structure of the electronic excitation of 1,2,4,6-tetrasubstituted pyridinium salts was studied by quantum-chemical calculations carried out by the SCF PPP CI method, using excitation-localization numbers on the atoms and fragments, and interfragmentary charge transfer numbers. The nature of the absorption bands observed in the spectra and certain structural factors causing the spectral-luminescent properties were established.

  18. Half-spectral unidirectional invisibility in non-Hermitian periodic optical structures.

    PubMed

    Longhi, Stefano

    2015-12-01

    The phenomenon of half-spectral unidirectional invisibility is introduced for one-dimensional periodic optical structures with tailored real and imaginary refractive index distributions in a non PT-symmetric configuration. The effect refers to the property in which the optical medium appears to be invisible, both in reflection and transmission, below the Bragg frequency when probed from one side and above the Bragg frequency when probed from the opposite side. Half-spectral invisibility is obtained by a combination of in-phase index and gain gratings whose spatial envelopes are related to each other by a Hilbert transform. PMID:26625084

  19. Comparative analysis of combined spectral and optical tomography methods for detection of skin and lung cancers

    NASA Astrophysics Data System (ADS)

    Zakharov, Valery P.; Bratchenko, Ivan A.; Artemyev, Dmitry N.; Myakinin, Oleg O.; Kornilin, Dmitry V.; Kozlov, Sergey V.; Moryatov, Alexander A.

    2015-02-01

    Malignant skin tumors of different types were studied in vivo using optical coherence tomography (OCT), backscattering (BS), and Raman spectroscopy (RS). A multimodal method is proposed for early cancer detection based on complex analysis of OCT images by their relative alteration of scattered-radiation spectral intensities between malignant and healthy tissues. An increase in average accuracy of diagnosis was observed for a variety of cancer types (9% sensitivity, 8% specificity) by a multimodal RS-BS-OCT system in comparison with any of the three methods used separately. The proposed approach equalizes the processing rates for all methods and allows for simultaneous imaging and classification of tumors.

  20. On comparing two structured RNA multiple alignments.

    PubMed

    Patel, Vandanaben; Wang, Jason T L; Setia, Shefali; Verma, Anurag; Warden, Charles D; Zhang, Kaizhong

    2010-12-01

    We present a method, called BlockMatch, for aligning two blocks, where a block is an RNA multiple sequence alignment with the consensus secondary structure of the alignment in Stockholm format. The method employs a quadratic-time dynamic programming algorithm for aligning columns and column pairs of the multiple alignments in the blocks. Unlike many other tools that can perform pairwise alignment of either single sequences or structures only, BlockMatch takes into account the characteristics of all the sequences in the blocks along with their consensus structures during the alignment process, thus being able to achieve a high-quality alignment result. We apply BlockMatch to phylogeny reconstruction on a set of 5S rRNA sequences taken from fifteen bacteria species. Experimental results showed that the phylogenetic tree generated by our method is more accurate than the tree constructed based on the widely used ClustalW tool. The BlockMatch algorithm is implemented into a web server, accessible at http://bioinformatics.njit.edu/blockmatch. A jar file of the program is also available for download from the web server. PMID:21121021

  1. Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

    PubMed Central

    Putz, Mihai V.; Lacrămă, Ana-Maria

    2007-01-01

    A novel quantitative structure-activity (property) relationship model, namely Spectral-SAR, is presented in an exclusive algebraic way replacing the old-fashioned multi-regression one. The actual S-SAR method interprets structural descriptors as vectors in a generic data space that is further mapped into a full orthogonal space by means of the Gram-Schmidt algorithm. Then, by coordinated transformation between the data and orthogonal spaces, the S-SAR equation is given under simple determinant form for any chemical-biological interactions under study. While proving to give the same analytical equation and correlation results with standard multivariate statistics, the actual S-SAR frame allows the introduction of the spectral norm as a valid substitute for the correlation factor, while also having the advantage to design the various related SAR models through the introduced “minimal spectral path” rule. An application is given performing a complete S-SAR analysis upon the Tetrahymena pyriformis ciliate species employing its reported eco-toxicity activities among relevant classes of xenobiotics. By representing the spectral norm of the endpoint models against the concerned structural coordinates, the obtained S-SAR endpoints hierarchy scheme opens the perspective to further design the ecotoxicological test batteries with organisms from different species.

  2. a Comparative Study of Alto Saxophone Reeds Through Spectral and Subjective Analyses.

    NASA Astrophysics Data System (ADS)

    Henderson, Caroline Blythe

    The purpose of this study was to analyze six brands of cane reeds and five brands of synthetic reeds to determine the differences in tone quality produced by each. Spectral analysis was used to determine the individual reed which conformed most closely to the average profile of each brand. A panel of seven saxophone performers then presented their opinions of the each reed's tone quality upon hearing a live performance of an excerpt from Eugene Bozza's Aria for alto saxophone and piano performed on the reeds most representative of each brand. The evaluation form used by the judges included ten sets of bipolar adjectives: good-bad, harmonious-dissonant, clean-dirty, light-dark, pleasurable-painful, beautiful-ugly, strong-weak, complex -simple, masculine-feminine, and interesting-boring. The results indicated that the primary factors influencing the tone quality of a given reed were the strength of the overtones present regardless of their order and the dominance of either the fundamental or the first overtone. Although professional musicians normally hand-select their reeds for performance, this research based on both spectral and subjective analyses provides clear evidence for both musicians and music educators to refine and improve their reed selection process.

  3. Spectral ratio techniques as a tool for soil-structure interaction assessment

    NASA Astrophysics Data System (ADS)

    Ladina, C.; Lovati, S.; Marzorati, S.; Massa, M.

    2009-04-01

    structure, is built on lithological units characterized by alluvial deposits. All noise measurements, characterized by a minimum duration of 30 minutes (sampling rate 100 Hz), were performed using a Lennartz LE3D-5s seismometer (flat response 0.2 - 40 Hz) coupled with a 24 bits Reftek 130/01 digital recorder. To investigate the dynamic characterization of buildings both standard spectral ratio (SSR) and horizontal to vertical spectral ratio (HVNR) techniques were applied to the recorded data; in the first case two simultaneous measures, computed at the bottom and at the top of the structure were considered. For the stations where earthquakes recordings were available, the results from ambients noise were compared, to those obtained from earthquakes (HVSR). For all records the linear trend and the instrumental response were removed and a band-pass Butterworth 4 poles filter between 0.2 and 25 Hz was applied. Then each component of noise was windowed in time series of 120 s length (cosine taper 5%), the horizontal components were rotated between 0° and 175° with step of 5° and the power spectral density (PSD) were calculated using a Konno and Ohmachi (1998) window (b=20). Finally, for each considered azimuth average HVNRs were computed calculating for each time window the spectral ratio between the spectrum of the radial component over the spectrum of the vertical one. For earthquake the data processing were performed as described for noise but considering different portion of signal: 5 s and 15 s of S waves, starting 0.5 s before the S-waves picking, and 20 s of coda were selected. Also in this case for each selected window HVSR were calculated through a directional analysis as that described for HVNR. The results highlight the fundamental role of the installation. For BAG8 and AUL, where the sensors are directly installed on rock, the vibrations of the structure do not affect HVNR at the bottom, which show flat responses in the whole frequency range: in both cases the

  4. Comparative analysis of normalised difference spectral indices derived from MODIS for detecting surface water in flooded rice cropping systems.

    PubMed

    Boschetti, Mirco; Nutini, Francesco; Manfron, Giacinto; Brivio, Pietro Alessandro; Nelson, Andrew

    2014-01-01

    Identifying managed flooding in paddy fields is commonly used in remote sensing to detect rice. Such flooding, followed by rapid vegetation growth, is a reliable indicator to discriminate rice. Spectral indices (SIs) are often used to perform this task. However, little work has been done on determining which spectral combination in the form of Normalised Difference Spectral Indices (NDSIs) is most appropriate for surface water detection or which thresholds are most robust to separate water from other surfaces in operational contexts. To address this, we conducted analyses on satellite and field spectral data from an agronomic experiment as well as on real farming situations with different soil and plant conditions. Firstly, we review and select NDSIs proposed in the literature, including a new combination of visible and shortwave infrared bands. Secondly, we analyse spectroradiometric field data and satellite data to evaluate mixed pixel effects. Thirdly, we analyse MODIS data and Landsat data at four sites in Europe and Asia to assess NDSI performance in real-world conditions. Finally, we test the performance of the NDSIs on MODIS temporal profiles in the four sites. We also compared the NDSIs against a combined index previously used for agronomic flood detection. Analyses suggest that NDSIs using MODIS bands 4 and 7, 1 and 7, 4 and 6 or 1 and 6 perform best. A common threshold for each NDSI across all sites was more appropriate than locally adaptive thresholds. In general, NDSIs that use band 7 have a negligible increase in Commission Error over those that use band 6 but are more sensitive to water presence in mixed land cover conditions typical of moderate spatial resolution analyses. The best performing NDSI is comparable to the combined index but with less variability in performance across sites, suggesting a more succinct and robust flood detection method. PMID:24586381

  5. Comparative Analysis of Normalised Difference Spectral Indices Derived from MODIS for Detecting Surface Water in Flooded Rice Cropping Systems

    PubMed Central

    Boschetti, Mirco; Nutini, Francesco; Manfron, Giacinto; Brivio, Pietro Alessandro; Nelson, Andrew

    2014-01-01

    Identifying managed flooding in paddy fields is commonly used in remote sensing to detect rice. Such flooding, followed by rapid vegetation growth, is a reliable indicator to discriminate rice. Spectral indices (SIs) are often used to perform this task. However, little work has been done on determining which spectral combination in the form of Normalised Difference Spectral Indices (NDSIs) is most appropriate for surface water detection or which thresholds are most robust to separate water from other surfaces in operational contexts. To address this, we conducted analyses on satellite and field spectral data from an agronomic experiment as well as on real farming situations with different soil and plant conditions. Firstly, we review and select NDSIs proposed in the literature, including a new combination of visible and shortwave infrared bands. Secondly, we analyse spectroradiometric field data and satellite data to evaluate mixed pixel effects. Thirdly, we analyse MODIS data and Landsat data at four sites in Europe and Asia to assess NDSI performance in real-world conditions. Finally, we test the performance of the NDSIs on MODIS temporal profiles in the four sites. We also compared the NDSIs against a combined index previously used for agronomic flood detection. Analyses suggest that NDSIs using MODIS bands 4 and 7, 1 and 7, 4 and 6 or 1 and 6 perform best. A common threshold for each NDSI across all sites was more appropriate than locally adaptive thresholds. In general, NDSIs that use band 7 have a negligible increase in Commission Error over those that use band 6 but are more sensitive to water presence in mixed land cover conditions typical of moderate spatial resolution analyses. The best performing NDSI is comparable to the combined index but with less variability in performance across sites, suggesting a more succinct and robust flood detection method. PMID:24586381

  6. Structural and spectral characterizations of C1C2 channelrhodopsin and its mutants by molecular simulations

    NASA Astrophysics Data System (ADS)

    Kamiya, Motoshi; Kato, Hideaki E.; Ishitani, Ryuichiro; Nureki, Osamu; Hayashi, Shigehiko

    2013-01-01

    Molecular dynamics (MD) simulations and excitation energy calculations of C1C2 chimera channelrhodopsin, a light-gated ion channel protein utilized as a biotechnological tool for optogenetics, based on a protein structure determined recently by X-ray crystallography were performed to investigate its structural and spectral properties. The MD simulations showed stability of hydrogen-bonds responsible for the channel gating observed in the crystallographic structural model. Analysis of electrostatic contribution of the surrounding protein groups to the absorption energy proposes several site-specific mutations that shift absorption maxima significantly, and provides a clear and controlled guide for engineering design of color variant proteins utilized in optogenetics.

  7. Differential visualisation of a spectrally selective structure of strongly scattering objects

    SciTech Connect

    Kuratov, A S; Rudenko, V N; Shuvalov, V V

    2014-07-31

    We describe a modification of the algorithm for the fast approximate solution of the diffuse optical tomography inverse problem. In this modification the amount of a priori (auxiliary) information necessary for the visualisation of the internal structure of the object is reduced by using a differential measurement scheme. The experiment is performed at two different wavelengths, and some a priori information, necessary to reconstruct only the spectrally selective component of the internal structure (the difference structure of the spatial distributions of the extinction coefficient at the wavelength employed), is replaced by the data of one of these measurements. (laser biophotonics)

  8. Spectral and structural stability properties of charged particle dynamics in coupled latticesa)

    NASA Astrophysics Data System (ADS)

    Qin, Hong; Chung, Moses; Davidson, Ronald C.; Burby, Joshua W.

    2015-05-01

    It has been realized in recent years that coupled focusing lattices in accelerators and storage rings have significant advantages over conventional uncoupled focusing lattices, especially for high-intensity charged particle beams. A theoretical framework and associated tools for analyzing the spectral and structural stability properties of coupled lattices are formulated in this paper, based on the recently developed generalized Courant-Snyder theory for coupled lattices. It is shown that for periodic coupled lattices that are spectrally and structurally stable, the matrix envelope equation must admit matched solutions. Using the technique of normal form and pre-Iwasawa decomposition, a new method is developed to replace the (inefficient) shooting method for finding matched solutions for the matrix envelope equation. Stability properties of a continuously rotating quadrupole lattice are investigated. The Krein collision process for destabilization of the lattice is demonstrated.

  9. Spectral and structural stability properties of charged particle dynamics in coupled lattices

    SciTech Connect

    Qin, Hong; Chung, Moses; Davidson, Ronald C.; Burby, Joshua W.

    2015-05-15

    It has been realized in recent years that coupled focusing lattices in accelerators and storage rings have significant advantages over conventional uncoupled focusing lattices, especially for high-intensity charged particle beams. A theoretical framework and associated tools for analyzing the spectral and structural stability properties of coupled lattices are formulated in this paper, based on the recently developed generalized Courant-Snyder theory for coupled lattices. It is shown that for periodic coupled lattices that are spectrally and structurally stable, the matrix envelope equation must admit matched solutions. Using the technique of normal form and pre-Iwasawa decomposition, a new method is developed to replace the (inefficient) shooting method for finding matched solutions for the matrix envelope equation. Stability properties of a continuously rotating quadrupole lattice are investigated. The Krein collision process for destabilization of the lattice is demonstrated.

  10. Spectral properties of regions and structures in IBEX's global ENA sky maps

    NASA Astrophysics Data System (ADS)

    Dayeh, M. A.; Ebert, R. W.; Funsten, H. O.; Fuselier, S. A.; Janzen, P. H.; Livadiotis, G.; McComas, D. J.; Reisenfeld, D. B.; Schwadron, N. A.

    2010-12-01

    We study the spectral properties of different regions and structures in the Energetic Neutral Atom (ENA) maps at energies between ~0.5 keV and ~6 keV (FWHM) from the Interstellar Boundary Explorer (IBEX) mission. Our study confirms that the ecliptic latitude predominantly orders the spectral signatures of ENA distributions. This latitudinal ordering may reflect average solar wind properties that vary characteristically with latitude around solar minimum. The tail region shows the clearest latitudinal evolution with an inflection point between ~ 45° S and ~33° N latitude, which is strongly correlated with the solar wind speed variations obtained by Ulysses/SWOOPS instrument during its fast latitude scan in 2007. We report on the spectral analyses of nine regions in the IBEX maps. We also discuss the small-but-consistent spectral differences between the Northern and Southern polar regions in both the noseward and tailward directions, which also correlate with the time-evolution of the polar solar wind velocities reported earlier by Ulysses.

  11. Changes in Spectral Properties, Chlorophyll Content and Internal Mesophyll Structure of Senescing Populus balsamifera and Populus tremuloides Leaves

    PubMed Central

    Castro, Karen L.; Sanchez-Azofeifa, G. Arturo

    2008-01-01

    In this paper we compare leaf traits and spectral reflectance for sunlit and shafded leaves of Populus tremuloides and Populus balsamifera during autumn senescence using information derived from an Analytical Spectral Devise (ASD) Full Range spectrometer. The modified simple ratio (mSR705) and modified normalized difference index (mND705) were effective in describing changes in chlorophyll content over this period. Highly significant (P<0.01) correlation coefficients were found between the chlorophyll indices (mSR705, mND705)) and chlorophyll a, b, total chlorophyll and chlorophyll a/b. Changes in mesophyll structure were better described by the plant senescence reflectance index (PSRI) than by near-infrared wavebands. Overall, P. balsamifera exhibited lower total chlorophyll and earlier senescence than P. tremuloides. Leaves of P. balsamifera were also thicker, had a higher proportion of intercellular space in the spongy mesophyll, and higher reflectance at 800 nm. Further research, using larger sample sizes over a broader range of sites will extend our understanding of the spectral and temporal dynamics of senescence in P. tremuloides and P. balsamifera and will be particularly useful if species differences are detectable at the crown level using remotely sensed imagery.

  12. Spectral Barcoding of Quantum Dots: Deciphering Structural Motifs from the Excitonic Spectra

    SciTech Connect

    Mlinar, V.; Zunger, A.

    2009-01-01

    Self-assembled semiconductor quantum dots (QDs) show in high-resolution single-dot spectra a multitude of sharp lines, resembling a barcode, due to various neutral and charged exciton complexes. Here we propose the 'spectral barcoding' method that deciphers structural motifs of dots by using such barcode as input to an artificial-intelligence learning system. Thus, we invert the common practice of deducing spectra from structure by deducing structure from spectra. This approach (i) lays the foundation for building a much needed structure-spectra understanding for large nanostructures and (ii) can guide future design of desired optical features of QDs by controlling during growth only those structural motifs that decide given optical features.

  13. Rosetta/VIRTIS-M spectral data: Comet 67P/CG compared to other primitive small bodies.

    NASA Astrophysics Data System (ADS)

    De Sanctis, M. C.; Capaccioni, F.; Filacchione, G.; Erard, S.; Tosi, F.; Ciarniello, M.; Raponi, A.; Piccioni, G.; Leyrat, C.; Bockelée-Morvan, D.; Drossart, P.; Fornasier, S.

    2014-12-01

    VIRTIS-M, the Visible InfraRed Thermal Imaging Spectrometer, onboard the Rosetta Mission orbiter (Coradini et al., 2007) acquired data of the comet 67P/Churyumov-Gerasimenko in the 0.25-5.1 µm spectral range. The initial data, obtained during the first mission phases to the comet, allow us to derive albedo and global spectral properties of the comet nucleus as well as spectra of different areas on the nucleus. The characterization of cometary nuclei surfaces and their comparison with those of related populations such as extinct comet candidates, Centaurs, near-Earth asteroids (NEAs), trans-Neptunian objects (TNOs), and primitive asteroids is critical to understanding the origin and evolution of small solar system bodies. The acquired VIRTIS data are used to compare the global spectral properties of comet 67P/CG to published spectra of other cometary nuclei observed from ground or visited by space mission. Moreover, the spectra of 67P/Churyumov-Gerasimenko are also compared to those of primitive asteroids and centaurs. The comparison can give us clues on the possible common formation and evolutionary environment for primitive asteroids, centaurs and Jupiter-family comets. Authors acknowledge the funding from Italian and French Space Agencies. References: Coradini, A., Capaccioni, F., Drossart, P., Arnold, G., Ammannito, E., Angrilli, F., Barucci, A., Bellucci, G., Benkhoff, J., Bianchini, G., Bibring, J. P., Blecka, M., Bockelee-Morvan, D., Capria, M. T., Carlson, R., Carsenty, U., Cerroni, P., Colangeli, L., Combes, M., Combi, M., Crovisier, J., De Sanctis, M. C., Encrenaz, E. T., Erard, S., Federico, C., Filacchione, G., Fink, U., Fonti, S., Formisano, V., Ip, W. H., Jaumann, R., Kuehrt, E., Langevin, Y., Magni, G., McCord, T., Mennella, V., Mottola, S., Neukum, G., Palumbo, P., Piccioni, G., Rauer, H., Saggin, B., Schmitt, B., Tiphene, D., Tozzi, G., Space Science Reviews, Volume 128, Issue 1-4, 529-559, 2007.

  14. Quantitative and comparative examination of the spectral features characteristics of the surface reflectance information retrieved from the atmospherically corrected images of Hyperion

    NASA Astrophysics Data System (ADS)

    Kayadibi, Önder; Aydal, Doğan

    2013-01-01

    The retrieval of surface reflectance information from the same single pixel of the Hyperion image atmospherically corrected by using image-based [internal average relative reflectance (IARR), log residuals, and flat field] and radiative transfer model (RTM)-based [the fast line-of-sight atmospheric analysis of spectral hypercubes (FLAASH) and the Atmospheric and Topographic Correction 2 (ATCOR-2)] approaches and the spectral feature characteristics of this information were quantitatively and comparatively examined based on measured ground spectral reflectance data. The spectral features quantitative analysis results of the reflectance data showed that spectral reflectances that are suitable and best fitting to the ground spectral reflectances which were obtained from the pixels of FLAASH, ATCOR-2, and flat field-corrected images, respectively. The retrieval of surface reflectance from the FLAASH-corrected image pixels, in general, produced high scores in spectral parameter analyses. Of the image-based approaches, only in flat field-derived reflectance data, results were obtained which are high and nearest to those of RTM and ground spectral reflectance data. Generally, low scores obtained in the spectral parameter analyses of the surface reflectance values retrieved from single pixels of IARR and log residuals-corrected images showed the results that fit worst to the measured ground spectral reflectance.

  15. Structural, spectral-luminescent, and lasing properties of nanostructured Tm : CaF{sub 2} ceramics

    SciTech Connect

    Ryabochkina, P A; Lyapin, A A; Osiko, Vyacheslav V; Fedorov, Pavel P; Ushakov, S N; Kruglova, M V; Sakharov, N V; Garibin, E A; Gusev, P E; Krutov, M A

    2012-09-30

    The structure and the spectral-luminescent properties of CaF{sub 2} - TmF{sub 3} fluoride ceramics and single crystals are studied. AFM investigations revealed a layered nanostructure of grains, which was not observed in reference samples of single crystals. It is found that the spectral-luminescent properties of CaF{sub 2} - TmF{sub 3} ceramics and single crystals are similar. Lasing at the {sup 3}F{sub 4} {yields} {sup 3}H{sub 6} transition of Tm{sup 3+} ions in CaF{sub 2} - TmF{sub 3} ceramics (wavelength 1898 nm) under diode pimping is obtained for the first time. (laser applications and other topics in quantum electronics)

  16. Analysing flow structures around a blade using spectral/hp method and HPIV

    NASA Astrophysics Data System (ADS)

    Stoevesandt, Bernhard; Steigerwald, Christian; Shishkin, Andrei; Wagner, Claus; Peinke, Joachim

    2007-07-01

    A still difficult, yet pressing task for blade manufacturers and turbine producers is the correct prediction of the effects of turbulent winds on the blade. Reynolds Averaged Numerical Simulations (RANS) are a limited tool for calculating the effects. For large eddy simulations (LES) boundary layer calculation are still difficult therefore the spectral element method seems to be an approach to improve numerical calculations of flow separation. The flow field around an fx79-w151a airfoil has been calculated by the spectral element code Script NepsilonκScript Tαrusing a direct numerical simulation (DNS) solver. In a first step a laminar inflow on the airfoil at angle of attack of α = 12° and a Reynolds number of Re= 33000 was simulated using the 2D Version of the code. The flow pattern was compared to measurements using holographic particle induced velocimetry (HPIV) in a wind tunnel.

  17. Noninvasive in vivo structural and vascular imaging of human oral tissues with spectral domain optical coherence tomography

    PubMed Central

    Davoudi, Bahar; Lindenmaier, Andras; Standish, Beau A.; Allo, Ghassan; Bizheva, Kostadinka; Vitkin, Alex

    2012-01-01

    A spectral domain optical coherence tomography (SD-OCT) system and an oral imaging probe have been developed to visualize the microstructural morphology and microvasculature in the human oral cavity. Structural OCT images of ex vivo pig oral tissues with the histology of the same sites were acquired and compared for correlations. Structural in vivo OCT images of healthy human tissue as well as a pathologic site (ulcer) were obtained and analyzed based on the results of the ex vivo pig study, drawing on the similarity between human and swine oral tissues. In vivo Doppler and speckle variance OCT images of the oral cavity in human volunteers were also acquired, to demonstrate the feasibility of microvascular imaging of healthy and pathologic (scar) oral tissue. PMID:22567578

  18. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    NASA Astrophysics Data System (ADS)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

  19. Mixed-Grass Prairie Canopy Structure and Spectral Reflectance Vary with Topographic Position

    NASA Astrophysics Data System (ADS)

    Phillips, Rebecca L.; Ngugi, Moffatt K.; Hendrickson, John; Smith, Aaron; West, Mark

    2012-11-01

    Managers of the nearly 0.5 million ha of public lands in North and South Dakota, USA rely heavily on manual measurements of canopy height in autumn to ensure conservation of grassland structure for wildlife and forage for livestock. However, more comprehensive assessment of vegetation structure could be achieved for mixed-grass prairie by integrating field survey, topographic position (summit, mid and toeslope) and spectral reflectance data. Thus, we examined the variation of mixed-grass prairie structural attributes (canopy leaf area, standing crop mass, canopy height, nitrogen, and water content) and spectral vegetation indices (VIs) with variation in topographic position at the Grand River National Grassland (GRNG), South Dakota. We conducted the study on a 36,000-ha herbaceous area within the GRNG, where randomly selected plots (1 km2 in size) were geolocated and included summit, mid and toeslope positions. We tested for effects of topographic position on measured vegetation attributes and VIs calculated from Landsat TM and Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) data collected in July 2010. Leaf area, standing crop mass, canopy height, nitrogen, and water content were lower at summits than at toeslopes. The simple ratio of Landsat Band 7/Band 1 (SR71) was the VI most highly correlated with canopy standing crop and height at plot and landscape scales. Results suggest field and remote sensing-based grassland assessment techniques could more comprehensively target low structure areas at minimal expense by layering modeled imagery over a landscape stratified into topographic position groups.

  20. Spectral characteristics of different structural modifications of Lu1 - x Eu x BO3

    NASA Astrophysics Data System (ADS)

    Shmurak, S. Z.; Kedrov, V. V.; Kiselev, A. P.; Smyt'ko, I. M.

    2015-01-01

    The spectral and structural characteristics of polycrystals of Eu3+-doped lutetium borates Lu1 - x Eu x BO3) annealed at different temperatures have been investigated over a wide range of europium concentrations. The conditions for the preparation of Lu1 - x Eu x BO3 in the calcite and vaterite phases have been determined. It has been found that there is a radical difference between the excitation spectra of the main emission bands of the calcite and vaterite phases of the Lu1 - x Eu x BO3 borates. The influence of the europium concentration on the structure of Lu1 - x Eu x BO3 has been analyzed. It has been established that, at europium concentrations of higher than 15 at %, only the vaterite structure is formed independently of the annealing temperature. Thus, by varying the Eu3+ concentration and the annealing temperature of Lu1 - x Eu x BO3, it is possible to directionally synthesize a specific structural modification and, consequently, to control the spectral characteristics of this compound.

  1. Comparative spectral analysis of commercial fuel-ethanol blends using a low-cost prototype FT-Raman spectrometer

    NASA Astrophysics Data System (ADS)

    Ortega Clavero, Valentin; Weber, Andreas; Schröder, Werner; Meyrueis, Patrick; Javahiraly, Nicolas

    2012-06-01

    The use of bio-fuels and fuel blends, specially in automotive industry, has been increasing substantially in recent years due to market prices and trends on sustainable development policies. Different spectral analysis techniques for quality control, production, purity, and counterfeit detection have been reported as non-invasive, fast, and price accessible. Raman spectra from three different commercial binary E10 fuel-ethanol blends has been obtained by using a low-cost Fourier-Transform Raman spectrometer (FT-Raman). Qualitative comparison between the commercial fuel blends and a laboratory-prepared fuel blend have been performed. The characteristic Raman lines from some additives contained in the commercial gasoline have been also observed. The spectral information is presented in the range of 0 cm-1 to 3500 cm-1 with a resolution of 1.66 cm-1. These Raman spectra shows reduced frequency deviation (less than 0.4 cm-1 when compared to standard Raman spectra from cyclohexane and toluene without compensation for instrumental response). Higher resolution values are possible, since the greater optical path lengths of the FT-Raman are achievable before the instrumental physical effects appear. The robust and highly flexible FT-Raman prototype proposed for the spectral analysis, consisting mainly of a Michelson interferometer and a self-designed photon counter, is able to deliver high resolution and precise Raman spectra with no additional complex hardware or software control. The mechanical and thermal disturbances affecting the FT-Raman system are mathematically compensated by extracting the optical path information from the generated interference pattern of a λ=632.8 nm Helium-Neon laser (HeNe laser), which is used at the spectrum evaluation.

  2. Comparative statistical and spectral studies of seismic and non-seismic sub-ionospheric VLF anomalies

    NASA Astrophysics Data System (ADS)

    Wolbang, Daniel; Biernat, Helfried; Schwingenschuh, Konrad; Eichelberger, Hans; Prattes, Gustav; Besser, Bruno; Boudjada, Mohammed Y.; Rozhnoi, Alexander; Solovieva, Maria; Biagi, Pier Francesco; Friedrich, Martin

    2013-04-01

    We present a comparative study of seismic and non-seismic sub-ionospheric VLF anomalies. Our method is based on parameter variations of the sub-ionospheric VLF waveguide formed by the surface and the lower ionosphere. The used radio links working in the frequency range between 10 and 50 kHz, the receivers are part of the European and Russian networks. Various authors investigated the lithopsheric-atmospheric-ionospheric coupling and predicted the lowering of the ionosphere over earthquake preparation zones [1]. The received nighttime signal of a sub-ionospheric waveguide depends strongly on the height of the ionospheric E-layer, typically 80 to 85 km. This height is characterized by a typical gradient of the electron density near the atmospheric-ionospheric boundary [2]. In the last years it has been turned out that one of the major issues of sub-ionospheric seismo-electromagnetic VLF studies are the non-seismic influences on the links, which have to be carefully characterized. Among others this could be traveling ionospheric disturbances, geomagnetic storms as well as electron precipitation. Our emphasis is on the analysis of daily, monthly and annual variations of the VLF amplitude. To improve the statistics we investigate the behavior and typical variations of the VLF amplitude and phase over a period of more than 2 years. One important parameter considered is the rate how often the fluctuations are falling below a significant level derived from a mean value. The temporal variations and the amplitudes of these depressions are studied for several years for sub-ionospheric VLF radio links with the receivers in Graz and Kamchatka. In order to study the difference between seismic and non-seismic turbulences in the lower ionosphere a power spectrum analysis of the received signal is performed too. We are especially interested in variations T>6 min which are typical for atmospheric gravity waves causing the lithospheric-atmospheric-ionospheric coupling [3]. All

  3. Comparative Analysis of Alternative Spectral Bands of CO2 and O2 for the Sensing of CO2 Mixing Ratios

    NASA Technical Reports Server (NTRS)

    Pliutau, Denis; Prasad, Narasimha S.

    2013-01-01

    We performed comparative studies to establish favorable spectral regions and measurement wavelength combinations in alternative bands of CO2 and O2, for the sensing of CO2 mixing ratios (XCO2) in missions such as ASCENDS. The analysis employed several simulation approaches including separate layers calculations based on pre-analyzed atmospheric data from the modern-era retrospective analysis for research and applications (MERRA), and the line-byline radiative transfer model (LBLRTM) to obtain achievable accuracy estimates as a function of altitude and for the total path over an annual span of variations in atmospheric parameters. Separate layer error estimates also allowed investigation of the uncertainties in the weighting functions at varying altitudes and atmospheric conditions. The parameters influencing the measurement accuracy were analyzed independently and included temperature sensitivity, water vapor interferences, selection of favorable weighting functions, excitations wavelength stabilities and other factors. The results were used to identify favorable spectral regions and combinations of on / off line wavelengths leading to reductions in interferences and the improved total accuracy.

  4. Ultraviolet spectral distribution and erythema-weighted irradiance from indoor tanning devices compared with solar radiation exposures.

    PubMed

    Sola, Yolanda; Baeza, David; Gómez, Miguel; Lorente, Jerónimo

    2016-08-01

    Concern regarding the impact of indoor tanning devices on human health has led to different regulations and recommendations, which set limits on erythema-weighted irradiance. Here, we analyze spectral emissions from 52 tanning devices in Spanish facilities and compare them with surface solar irradiance for different solar zenith angles. Whereas most of the devices emitted less UV-B radiation than the midday summer sun, the unweighted UV-A irradiance was 2-6 times higher than solar radiation. Moreover, the spectral distributions of indoor devices were completely different from that of solar radiation, differing in one order of magnitude at some UV-A wavelengths, depending on the lamp characteristics. In 21% of the devices tested, the erythema-weighted irradiance exceeded 0.3Wm(-2): the limit fixed by the European standard and the Spanish regulation. Moreover, 29% of the devices fall within the UV type 4 classification, for which medical advice is required. The high variability in erythema-weighted irradiance results in a wide range of exposure times to reach 1 standard erythemal dose (SED: 100Jm(-2)), with 62% of devices requiring exposures of <10min to reach 1 SED. Nevertheless, the unweighted UV-A dose during this time period would be from 1.4 to 10.3 times more than the solar UV-A dose. PMID:27318601

  5. Time and spectral study of the internal structure of long Gamma Ray Bursts with z close to 1

    NASA Astrophysics Data System (ADS)

    Alejandro Vasquez, Nicolas; Quirola, Jonathan

    2015-08-01

    We investigated the internal structure of a sample of 5 long GRBs detected by Swift satellite with z close to one. We studied the high resolved temporal and spectral structure of the selected GRBs.. First, we determined the spectral lag applying an exponential model (Norris model, 2005). We fitted the pulses with Norris model in four different energy channels according to the sensitivity of the BAT detector (15-150 KeV) and calculated different lags using the 4 chosen bands. We concluded that high energy photons arrived before low energy photons in 88% of lags. Moreover, we performed spectral analysis in regions of 1 second width; the temporal evolution of spectral parameters such as photon index (α), energy peak (Ep ), among others were determined. In this analysis, we used two spectral models: power law and cutoff power law, thus we determined that the contribution of the synchrotron radiation inside the burst is important to the 45% of the GRBs’ regions. Finally, we investigated possible correlation between the spectral lag and spectral parameters associated to each pulse such as photon index and luminosity. Additionaly, we demostrated the anticorrelation between lag-luminosity. Nevertheless, we did not find a correlation between spectral lag and photon index.

  6. The impact of spatial and spectral frequencies in structured light imaging of thick tissues

    NASA Astrophysics Data System (ADS)

    Weber, Jessie Ruth

    This research focuses on development of structured light imaging (SLI), a new optical imaging technique based on spatial frequency domain modulation. The goal of this method is to quantitatively measure and map tissue optical properties, absorption and scattering, to determine tissue biochemical structure and composition. The work presented here extends the technology's spatial and spectral frequency impact. First, to expand the depth sectioning capability of spatial frequency modulation, a layered tissue model was developed, validated and shown to accurately recover in vivo parameters in skin (epidermis and dermis), effectively filtering out signal from the underlying subcutaneous tissue. Next, to expand the impact of spectral frequency information, the SLI system was combined with a Computed Tomography Imaging Spectrometer (CTIS), which eliminates the need to scan through wavelengths when gathering multispectral information. A single SLI-CTIS measurement gathers 36 absorption maps and 36 scattering maps, with a resulting measurement speed ˜30 times faster than the liquid crystal tunable filter method currently employed in multispectral SLI systems. The multispectral information can be used to determine the concentrations of multiple tissue chromophores and the relative density of the tissue. This is immediately useful for monitoring the brain for signs of trauma, including monitoring of oxygen delivery across the brain, mapping of hemoglobin concentration to detect hemorrhage, mapping of water content to monitor edema, and mapping of tissue density to monitor swelling. A simple in vivo brain injury example is presented to demonstrate recovery of these parameters. Finally, to demonstrate the spatial, spectral and temporal resolution of the SLI-CTIS system, measurements were performed on in vivo mouse brain during seizure with electroencephalography (EEG) confirmation.

  7. Use of spectral acceleration data for determination of three-dimensional attenuation structure in the Pithoragarh region of Kumaon Himalaya

    NASA Astrophysics Data System (ADS)

    Joshi, A.; Mohanty, M.; Bansal, A. R.; Dimri, V. P.; Chadha, R. K.

    2010-04-01

    Three-dimensional attenuation structures are related to the subsurface heterogeneities present in the earth crust. An algorithm for estimation of three-dimensional attenuation structure in the part of Garhwal Himalaya, India has been presented by Joshi (Curr Sci 90:581-585, 2006b; Nat Hazards 43:129-146, 2007). In continuation of our earlier approach, we have presented a method in which strong motion data have been used to estimate frequency-dependent three-dimensional attenuation structure of the region. The border district of Pithoragarh in the Higher Himalaya, India, lies in the central seismic gap region of Himalaya. This region falls in the seismic zones IV and V of the seismic zoning map of India. A dense network consisting of eight accelerographs has been installed in this region. This network has recorded several local events. An algorithm based on inversion of strong motion digital data is developed in this paper to estimate attenuation structure at different frequencies using the data recorded by this network. Twenty strong motion records observed at five stations have been used to estimate the site amplification factors using inversion algorithm defined in this paper. Site effects obtained from inversion has been compared with that obtained using Nakamura (1988) and Lermo et al. (Bull Seis Soc Am 83:1574-1594, 1993) approach. The obtained site amplification term has been used for correcting spectral acceleration data at different stations. The corrected spectral acceleration data have been used as an input to the developed algorithm to avoid effect of near-site soil amplification term. The attenuation structure is estimated by dividing the entire area in several three-dimensional block of different frequency-dependent shear wave quality factor Q β ( f). The input to this algorithm is the spectral acceleration of S phase of the corrected accelerogram. The outcome of the algorithm is given in terms of attenuation coefficient and source acceleration

  8. Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method

    NASA Astrophysics Data System (ADS)

    Rong, Yuzhi; Wu, Jinhong; Liu, Xing; Zhao, Bo; Wang, Zhengwu

    Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the 1H and 13C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.

  9. Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis.

    PubMed

    Böckmann, Marcus; Schemme, Thomas; de Jong, Djurre H; Denz, Cornelia; Heuer, Andreas; Doltsinis, Nikos L

    2015-11-21

    Optical absorption spectra of poly(3-hexylthiophene) (P3HT) are calculated in solution, spin-coated thin films, and the bulk crystal using a multiscale simulation approach. The structure of the amorphous thin film is obtained from coarse grained molecular dynamics (MD) simulations and subsequent back-mapping onto an atomistic force field representation. The absorption spectra are computed using TDDFT by statistically averaging over an ensemble of molecules taken from the MD simulations. Experimental UV/Vis spectra of spin-coated thin films and solutions are recorded with varying ratios of 'good' versus 'poor' solvent. The theoretical approach is able to faithfully predict the spectral position in the various phases and offers fundamental insight into the cause of any spectral shifts. The position of the main absorption peak is found to be chiefly determined by the level of torsion between the thiophene rings inside each molecule, while intermolecular effects are less important. Hence, optical absorption spectra hold valuable clues about the microscopic structure of disordered P3HT phases. PMID:26443229

  10. Structure and spectral properties of triphenylamine dye functionalized with 3,4-propylenedioxythiophene

    NASA Astrophysics Data System (ADS)

    Minaev, B. F.; Baryshnikov, G. V.; Slepets, A. A.

    2012-06-01

    Based on the density functional theory with the B3LYP, BMK, and PBE1PBE hybrid functionals and 6-31G( d) atomic-orbital basis set, the structure and electronic-spectral properties of a triphenylamine dye sensitizer for photoelectric converters that is functionalized with 3,4-propylenedioxythiophene have been studied. The nature of an intense color of the sensitizer is elucidated. The relation of the orbital structure of the first excited state to the mechanism by which the intensity and polarization of the visible absorption band are formed, as well as the electron injection efficiency into the conduction band of titanium oxide, are explained. In terms of the Bader theory, a complete analysis of the electron density distribution in the dye molecule under study has been performed and the role played by nonvalent interactions in its stabilization has been determined.

  11. Spectral tuning of Amazon parrot feather coloration by psittacofulvin pigments and spongy structures.

    PubMed

    Tinbergen, Jan; Wilts, Bodo D; Stavenga, Doekele G

    2013-12-01

    The feathers of Amazon parrots are brightly coloured. They contain a unique class of pigments, the psittacofulvins, deposited in both barbs and barbules, causing yellow or red coloured feathers. In specific feather areas, spongy nanostructured barb cells exist, reflecting either in the blue or blue-green wavelength range. The blue-green spongy structures are partly enveloped by a blue-absorbing, yellow-colouring pigment acting as a spectral filter, thus yielding a green coloured barb. Applying reflection and transmission spectroscopy, we characterized the Amazons' pigments and spongy structures, and investigated how they contribute to the feather coloration. The reflectance spectra of Amazon feathers are presumably tuned to the sensitivity spectra of the visual photoreceptors. PMID:24031051

  12. Mixed-grass prairie canopy structure and spectral reflectance vary with topographic position.

    PubMed

    Phillips, Rebecca L; Ngugi, Moffatt K; Hendrickson, John; Smith, Aaron; West, Mark

    2012-11-01

    Managers of the nearly 0.5 million ha of public lands in North and South Dakota, USA rely heavily on manual measurements of canopy height in autumn to ensure conservation of grassland structure for wildlife and forage for livestock. However, more comprehensive assessment of vegetation structure could be achieved for mixed-grass prairie by integrating field survey, topographic position (summit, mid and toeslope) and spectral reflectance data. Thus, we examined the variation of mixed-grass prairie structural attributes (canopy leaf area, standing crop mass, canopy height, nitrogen, and water content) and spectral vegetation indices (VIs) with variation in topographic position at the Grand River National Grassland (GRNG), South Dakota. We conducted the study on a 36,000-ha herbaceous area within the GRNG, where randomly selected plots (1 km(2) in size) were geolocated and included summit, mid and toeslope positions. We tested for effects of topographic position on measured vegetation attributes and VIs calculated from Landsat TM and Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) data collected in July 2010. Leaf area, standing crop mass, canopy height, nitrogen, and water content were lower at summits than at toeslopes. The simple ratio of Landsat Band 7/Band 1 (SR71) was the VI most highly correlated with canopy standing crop and height at plot and landscape scales. Results suggest field and remote sensing-based grassland assessment techniques could more comprehensively target low structure areas at minimal expense by layering modeled imagery over a landscape stratified into topographic position groups. PMID:22961614

  13. Fine spectral structures in Jovian decametric radio emission observed by ground-based radio telescope.

    NASA Astrophysics Data System (ADS)

    Panchenko, M.; Brazhenko, A. I.; Shaposhnikov, V. E.; Konovalenko, A. A.; Rucker, H. O.

    2014-04-01

    Jupiter with the largest planetary magnetosphere in the solar system emits intense coherent non-thermal radio emission in a wide frequency range. This emission is a result of a complicated interaction between the dynamic Jovian magnetosphere and energetic particles supplying the free energy from planetary rotation and the interaction between Jupiter and the Galilean moons. Decametric radio emission (DAM) is the strongest component of Jovian radiation observed in a frequency range from few MHz up to 40 MHz. This emission is generated via cyclotron maser mechanism in sources located along Jovian magnetic field lines. Depending on the time scales the Jovian DAMexhibits different complex spectral structures. We present the observations of the Jovian decametric radio emission using the large ground-based radio telescope URAN- 2 (Poltava, Ukraine) operated in the decametric frequency range. This telescope is one of the largest low frequency telescopes in Europe equipped with high performance digital radio spectrometers. The antenna array of URAN-2 consists of 512 crossed dipoles with an effective area of 28 000m2 and beam pattern size of 3.5 x 7 deg. (at 25 MHz). The instrument enables continuous observations of the Jovian radio during long period of times. Jovian DAM was observed continuously since Sep. 2012 (depending on Jupiter visibility) with relatively high time-frequency resolution (4 kHz - 100ms) in the broad frequency range (8-32MHz). We have detected a big amount of the fine spectral structures in the dynamic spectra of DAM such as trains of S-bursts, quasi-continuous narrowband emission, narrow-band splitting events and zebra stripe-like patterns. We analyzed mainly the fine structures associated with non-Io controlled DAM. We discuss how the observed narrowband structures which most probably are related to the propagation of the decametric radiation in the Jupiter's ionosphere can be used to study the plasma parameters in the inner Jovian magnetosphere.

  14. Heat-induced changes to lipid molecular structure in Vimy flaxseed: Spectral intensity and molecular clustering

    NASA Astrophysics Data System (ADS)

    Yu, Peiqiang; Damiran, Daalkhaijav

    2011-06-01

    Autoclaving was used to manipulate nutrient utilization and availability. The objectives of this study were to characterize any changes of the functional groups mainly associated with lipid structure in flaxseed ( Linum usitatissimum, cv. Vimy), that occurred on a molecular level during the treatment process using infrared Fourier transform molecular spectroscopy. The parameters included lipid CH 3 asymmetric (ca. 2959 cm -1), CH 2 asymmetric (ca. 2928 cm -1), CH 3 symmetric (ca. 2871 cm -1) and CH 2 symmetric (ca. 2954 cm -1) functional groups, lipid carbonyl C dbnd O ester group (ca. 1745 cm -1), lipid unsaturation group (CH attached to C dbnd C) (ca. 3010 cm -1) as well as their ratios. Hierarchical cluster analysis (CLA) and principal components analysis (PCA) were conducted to identify molecular spectral differences. Flaxseed samples were kept raw for the control or autoclaved in batches at 120 °C for 20, 40 or 60 min for treatments 1, 2 and 3, respectively. Molecular spectral analysis of lipid functional group ratios showed a significant decrease ( P < 0.05) in the CH 2 asymmetric to CH 3 asymmetric stretching band peak intensity ratios for the flaxseed. There were linear and quadratic effects ( P < 0.05) of the treatment time from 0, 20, 40 and 60 min on the ratios of the CH 2 asymmetric to CH 3 asymmetric stretching vibration intensity. Autoclaving had no significant effect ( P > 0.05) on lipid carbonyl C dbnd O ester group and lipid unsaturation group (CH attached to C dbnd C) (with average spectral peak area intensities of 138.3 and 68.8 IR intensity units, respectively). Multivariate molecular spectral analyses, CLA and PCA, were unable to make distinctions between the different treatment original spectra at the CH 3 and CH 2 asymmetric and symmetric region (ca. 2988-2790 cm -1). The results indicated that autoclaving had an impact to the mid-infrared molecular spectrum of flaxseed to identify heat-induced changes in lipid conformation. A future study

  15. Comparative modeling of InP solar cell structures

    NASA Technical Reports Server (NTRS)

    Jain, R. K.; Weinberg, I.; Flood, D. J.

    1991-01-01

    The comparative modeling of p(+)n and n(+)p indium phosphide solar cell structures is studied using a numerical program PC-1D. The optimal design study has predicted that the p(+)n structure offers improved cell efficiencies as compared to n(+)p structure, due to higher open-circuit voltage. The various cell material and process parameters to achieve the maximum cell efficiencies are reported. The effect of some of the cell parameters on InP cell I-V characteristics was studied. The available radiation resistance data on n(+)p and p(+)p InP solar cells are also critically discussed.

  16. Estimating leaf chlorophyll of barley at different growth stages using spectral indices to reduce soil background and canopy structure effects

    NASA Astrophysics Data System (ADS)

    Yu, Kang; Lenz-Wiedemann, Victoria; Chen, Xinping; Bareth, Georg

    2014-11-01

    Monitoring in situ chlorophyll (Chl) content in agricultural crop leaves is of great importance for stress detection, nutritional state diagnosis, yield prediction and studying the mechanisms of plant and environment interaction. Numerous spectral indices have been developed for chlorophyll estimation from leaf- and canopy-level reflectance. However, in most cases, these indices are negatively affected by variations in canopy structure and soil background. The objective of this study was to develop spectral indices that can reduce the effects of varied canopy structure and growth stages for the estimation of leaf Chl. Hyperspectral reflectance data was obtained through simulation by a radiative transfer model, PROSAIL, and measurements from canopies of barley comprising different cultivars across growth stages using spectroradiometers. We applied a comprehensive band-optimization algorithm to explore five types of spectral indices: reflectance difference (RD), reflectance ratio (RR), normalized reflectance difference (NRD), difference of reflectance ratio (DRR) and ratio of reflectance difference (RRD). Indirectly using the multiple scatter correction (MSC) theory, we hypothesized that RRD can eliminate adverse effects of soil background, canopy structure and multiple scattering. Published indices and multivariate models such as optimum multiple band regression (OMBR), partial least squares regression (PLSR) and support vector machines for regression (SVR) were also employed. Results showed that the ratio of reflectance difference index (RRDI) optimized for simulated data significantly improved the correlation with Chl (R2 = 0.98, p < 0.0001) and was insensitive to LAI variations (1-8), compared to widely used indices such as MCARI/OSAVI (R2 = 0.64, p < 0.0001) and TCARI/OSAVI (R2 = 0.74, p < 0.0001). The RRDI optimized for barley explained 76% of the variation in Chl and outperformed multivariate models. However, the accuracy decreased when employing the indices

  17. Spectral Structure of Pc1 Geomagnetic Pulsations under Magnetically Quiet and Disturbed Conditions

    NASA Astrophysics Data System (ADS)

    Feygin, F. Z.; Khabazin, Yu. G.; Kleimenova, N. G.; Malysheva, L. M.

    2016-05-01

    The analysis of geomagnetic Pc1 pulsations recorded in 2006-2010 at the Scandinavian network of the induction magnetometers has been performed. It was found that the spectral structure of Pc1 pulsations was different under the quiet and disturbed magnetic conditions. Analysis of these data showed that in magnetically quiet conditions (Kp ~0-1), in more than 90% of cases, Pc1 pulsations were observed in a narrow frequency band of around 0.2-0.4 Hz with the central oscillation frequency in the series (wave packets) of ~ 0.5-0.7 Hz. Under the disturbed conditions (Kp ~ 2-3), the central frequency of Pc1 waves became almost twice greater (~ 1.0-1.2 Hz) and the spectral width increased up to ~ 0.5-0.7 Hz. The relation of the frequency spectrum width of Pc1 pulsations with magnetospheric parameters was theoretically studied. An analytical expression was obtained and the numerical calculations have been performed. The performed theoretical calculations showed that the evolution of the frequency width of the dynamic spectrum of the Pc1 wave packets depends on the magnetosphere plasma parameters. It was found that the Pc1 spectral width increases with decreasing of the proton thermal anisotropy. We suppose that under quiet conditions, the Pc1 generation can take place inside the plasmasphere but near the plasmapause located at higher L there were small VA values. During the disturbed periods, the Pc1 generation can take place outside the plasmasphere at lower L there were high VA values.

  18. Transregional zones of concentrated deformation: Structure, evolution, and comparative geodynamics

    NASA Astrophysics Data System (ADS)

    Leonov, M. G.

    2016-03-01

    The comparative tectonic characterization of transregional linear structures (zones of concentrated deformations) is given for the Pieniny Klippen Belt, the Main Mongolian Lineament, and the transregional Alpine Fault Zone. They represent significant geodynamic elements of the Earth's crust, which separate large crustal segments and reflect their interaction in time and space. The main features of the structure, evolution, and geodynamics inherent to zones of concentrated deformations are described. It is shown that the similarity of their outlines, morphology, internal structure, and kinematic features is combined with a clearly distinct structural position, set of rock associations, formation mechanism, and their role in the origin of mobile belts.

  19. Characterizing Woody Vegetation Spectral and Structural Parameters with a 3-D Scene Model

    NASA Astrophysics Data System (ADS)

    Qin, W.; Yang, L.

    2004-05-01

    Quantification of structural and biophysical parameters of woody vegetation is of great significance in understanding vegetation condition, dynamics and functionality. Such information over a landscape scale is crucial for global and regional land cover characterization, global carbon-cycle research, forest resource inventories, and fire fuel estimation. While great efforts and progress have been made in mapping general land cover types over large area, at present, the ability to quantify regional woody vegetation structural and biophysical parameters is limited. One approach to address this research issue is through an integration of physically based 3-D scene model with multiangle and multispectral remote sensing data and in-situ measurements. The first step of this work is to model woody vegetation structure and its radiation regime using a physically based 3-D scene model and field data, before a robust operational algorithm can be developed for retrieval of important woody vegetation structural/biophysical parameters. In this study, we use an advanced 3-D scene model recently developed by Qin and Gerstl (2000), based on L-systems and radiosity theories. This 3-D scene model has been successfully applied to semi-arid shrubland to study structure and radiation regime at a regional scale. We apply this 3-D scene model to a more complicated and heterogeneous forest environment dominated by deciduous and coniferous trees. The data used in this study are from a field campaign conducted by NASA in a portion of the Superior National Forest (SNF) near Ely, Minnesota during the summers of 1983 and 1984, and supplement data collected during our revisit to the same area of SNF in summer of 2003. The model is first validated with reflectance measurements at different scales (ground observations, helicopter, aircraft, and satellite). Then its ability to characterize the structural and spectral parameters of the forest scene is evaluated. Based on the results from this study

  20. Laser-induced fluorescence imaging of subsurface tissue structures with a volume holographic spatial-spectral imaging system.

    PubMed

    Luo, Yuan; Gelsinger-Austin, Paul J; Watson, Jonathan M; Barbastathis, George; Barton, Jennifer K; Kostuk, Raymond K

    2008-09-15

    A three-dimensional imaging system incorporating multiplexed holographic gratings to visualize fluorescence tissue structures is presented. Holographic gratings formed in volume recording materials such as a phenanthrenquinone poly(methyl methacrylate) photopolymer have narrowband angular and spectral transmittance filtering properties that enable obtaining spatial-spectral information within an object. We demonstrate this imaging system's ability to obtain multiple depth-resolved fluorescence images simultaneously. PMID:18794943

  1. Tertiary structure and spectral tuning of UV and violet pigments in vertebrates

    PubMed Central

    Yokoyama, Shozo; Starmer, William T.; Takahashi, Yusuke; Tada, Takashi

    2010-01-01

    Many vertebrate species use ultraviolet (UV) vision for such behaviors as mating, foraging, and communication. UV vision is mediated by UV-sensitive visual pigments, which have the wavelengths of maximal absorption (λmax) at ~360 nm, whereas violet (or blue) vision is mediated by orthologous pigments with λmax values of 390–440 nm. It is widely believed that amino acids in transmembrane (TM) I–III are solely responsible for the spectral tuning of these SWS1 pigments. Recent molecular analyses of SWS1 pigments, however, show that amino acids in TM IV–VII are also involved in the spectral tuning of these pigments through synergistic interactions with those in TM I–III. Comparisons of the tertiary structures of UV and violet pigments reveal that the distance between the counterion E113 in TM III and amino acid sites 87–93 in TM II is narrower for UV pigments than for violet pigments, which may restrict the access of water molecules to the Schiff base pocket and deprotonate the Schiff base nitrogen. Both mutagenesis analyses of E113Q and quantum chemical calculations strongly suggest that unprotonated Schiff base-linked chromophore is responsible for detecting UV light. PMID:16343816

  2. Asteroid surface archaeology: Identification of eroded impact structures by spectral properties on (4) Vesta

    NASA Astrophysics Data System (ADS)

    Hoffmann, M.; Nathues, A.; Schäfer, M.; Schmedemann, N.; Vincent, J.; Russell, C.

    2014-07-01

    excavation of deeper layers of Vesta's crust and gradients of space weathering, the latter showing up also at smaller highly eroded craters. As an example of the third type, a global mosaic demonstrates the relationship of reflectance level and band I depth. A non-uniform distribution appears, with an anomaly emerging from the large crater Albana in one of its sectors. This association seems to be caused by ejected material from this crater. Only the spectral signature has remained to identify the original pattern. The spectral properties appear to be related to an enhanced presence of shocked material [3] and impact glass [4]. Conclusions: Today's non-uniformity of impact structures, dominated by the Rheasilvia basin, reflects a singular event in a late stage of Vesta's surface evolution. Some earlier large impacts have left their footprints in specific remnants resembling the cases of lunar cryptomaria [5]. Vesta has escaped the fate of other differentiated protoplanets, which have been disrupted, but the crust has been shattered, which does not change the spatial distribution of the surface material entirely. This is associated with linear fragmentation features of various sizes (grabens, troughs, cracks, pit chains) which are correlated with some of the features described here.

  3. Comparative testing of nondestructive examination techniques for concrete structures

    NASA Astrophysics Data System (ADS)

    Clayton, Dwight A.; Smith, Cyrus M.

    2014-03-01

    A multitude of concrete-based structures are typically part of a light water reactor (LWR) plant to provide foundation, support, shielding, and containment functions. Concrete has been used in the construction of nuclear power plants (NPPs) because of three primary properties, its inexpensiveness, its structural strength, and its ability to shield radiation. Examples of concrete structures important to the safety of LWR plants include containment building, spent fuel pool, and cooling towers. Comparative testing of the various NDE concrete measurement techniques requires concrete samples with known material properties, voids, internal microstructure flaws, and reinforcement locations. These samples can be artificially created under laboratory conditions where the various properties can be controlled. Other than NPPs, there are not many applications where critical concrete structures are as thick and reinforced. Therefore, there are not many industries other than the nuclear power plant or power plant industry that are interested in performing NDE on thick and reinforced concrete structures. This leads to the lack of readily available samples of thick and heavily reinforced concrete for performing NDE evaluations, research, and training. The industry that typically performs the most NDE on concrete structures is the bridge and roadway industry. While bridge and roadway structures are thinner and less reinforced, they have a good base of NDE research to support their field NDE programs to detect, identify, and repair concrete failures. This paper will summarize the initial comparative testing of two concrete samples with an emphasis on how these techniques could perform on NPP concrete structures.

  4. Structural and Spectral Properties of Curcumin and Metal- Curcumin Complex Derived from Turmeric (Curcuma longa)

    NASA Astrophysics Data System (ADS)

    Bich, Vu Thi; Thuy, Nguyen Thi; Binh, Nguyen Thanh; Huong, Nguyen Thi Mai; Yen, Pham Nguyen Dong; Luong, Tran Thanh

    Structural and spectral properties of curcumin and metal- curcumin complex derived from turmeric (Curcuma longa) were studied by SEM and vibrational (FTIR and Raman) techniques. By comparison between curcumin commercial, fresh turmeric and a yellow powder obtained via extraction and purification of turmeric, we have found that this insoluble powder in water is curcumin. The yellow compound could complex with certain ion metal and this metal-curcumin coloring complex is water soluble and capable of producing varying hues of the same colors and having antimicrobial, cytotoxicity activities for use in foodstuffs and pharmacy. The result also demonstrates that Micro-Raman spec-troscopy is a valuable non-destructive tool and fast for investigation of a natural plant even when occurring in low concentrations.

  5. Attractors and Spectral Characteristics of Neural Structures Based on the Model of the Quantum Harmonic Oscillator

    SciTech Connect

    Rigatos, Gerasimos G.

    2007-09-06

    Neural computation based on principles of quantum mechanics can provide improved models of memory processes and brain functioning and is of importance for the realization of quantum computing machines. To this end, this paper studies neural structures with weights that follow the model of the quantum harmonic oscillator. These weights correspond to diffusing particles, which interact to each other as the theory of Brownian motion predicts. The learning of the stochastic weights (convergence of the diffusing particles to an equilibrium) is analyzed. In the case of associative memories the proposed neural model results in an exponential increase of the number of attractors. Spectral analysis shows that the stochastic weights satisfy an equation which is analogous to the principle of uncertainty.

  6. Spectrally encoded optical fibre sensor systems and their application in process control, environmental and structural monitoring

    NASA Astrophysics Data System (ADS)

    Willsch, Reinhardt; Ecke, Wolfgang; Schwotzer, Gunter

    2005-09-01

    Different types of advanced optical fibre sensor systems using similar spectral interrogation principles and potential low-cost polychromator optoelectronic signal processing instrumentation will be presented, and examples of their industrial application are demonstrated. These are such sensors as multimode fibre based humidity, temperature, and pressure sensors with extrinsic microoptical Fabry-Perot transducers for process control in gas industry, UV absorption evanescent field sensors for organic pollution monitoring in groundwater, and single mode fibre Bragg grating (FBG) multiplexed strain & vibration and temperature sensor networks for structural health monitoring applications in electric power facilities, aerospace, railways, geotechnical and civil engineering. Recent results of current investigations applying FBGs and microstructured fibres for chemical sensing will be discussed.

  7. Growth, structure, spectral and optical properties of semiorganic crystal: Pyridine-1-ium-2-carboxylatehydrogenbromide.

    PubMed

    Gowri, S; Devi, T Uma; Priya, S; Dilip, C Surendra; Selvanayagam, S; Lawrence, N

    2015-05-15

    Pyridine-1-ium-2-carboxylatehydrogenbromide (PHBr) crystal was grown from aqueous solution by slow evaporation method. The calculated lattice parameters of single crystal X-ray diffraction have shown the triclinic crystal system with centrosymmetric space group of Pī. The interaction of functional groups and their importance in their application was identified by FTIR spectral analysis. The material is optically transparent and the grown crystal is having lower cut off wavelength as 294nm, thereby confirming the enhancement of non-linear optical (NLO) property and optical band gap of the PHBr have been determined as 2.49eV by UV-Vis-NIR studies. The (1)H NMR spectrum confirms the molecular structure and the presence of different kinds of protons. PMID:25727296

  8. Shallow structure of the Cascadia subduction zone beneath western Washington from spectral ambient noise correlation

    NASA Astrophysics Data System (ADS)

    Calkins, Josh A.; Abers, Geoffrey A.; EkströM, GöRan; Creager, Kenneth C.; Rondenay, StéPhane

    2011-07-01

    High-resolution 3-D shear velocity (Vs) images of the western Washington lithosphere reveal structural segmentation above and below the plate interface correlating with transient deformation patterns. Using a spectral technique, phase velocities are extracted from cross-correlated ambient noise recorded by the densely spaced "CAFE" broadband array. The spectral approach resolves shear velocities at station offsets less than 1 wavelength, significantly shorter than typically obtained by standard group velocity approaches, increasing the number of useable paths and resolution. Tomographic images clearly illuminate the high Vs (>4.5 km/s) subducting slab mantle. The most prominent anomaly is a zone of low Vs (3.0-3.3 km/s) in the middle to lower continental crust, directly above the portion of the slab expected to be undergoing dehydration reactions. This low-velocity zone (LVZ), which is most pronounced beneath the Olympic Peninsula, covers an area both spatially coincident with and updip of the region of most intense episodic tremor and slip (ETS). The low Vs and comparison with published P wave velocity models indicate that Vp/Vs ratios in this region are greater than 1.9, suggesting a fluid-rich lower crust. The LVZ disappears southward, near 47°N, coincident with sharp decreases in intraslab seismicity and ETS activity as well as structural changes in the slab. The spatial coincidence of these features suggests that either underthrusting of hydrated low-velocity material or long-term fluid fluxing of the overriding plate via dewatering of a persistently hydrated patch of the Juan de Fuca slab may partially control slip on the plate interface and impact the rheology of the overriding continental crust.

  9. Structure and comparative morphology of camptotrichia of lungfish fins.

    PubMed

    Geraudie, J; Meunier, F J

    1984-01-01

    The present work is devoted to the organization and ultrastructure of the fin rays or camptotrichia of two living Dipnoi (lungfishes) Protopterus and Neoceratodus. In both species, these rods have a dual structure: only the superficial region facing the stratified epidermis is mineralized while the deep one is made of a dense unmineralized network of collagen fibrils forming a permanent pre-osseous tissue. Only the camptotrichia of Neoceratodus is made of cellular bone. This study confirms the structural peculiarities of these camptotrichia when compared to the dermal skeleton of the Actinopterygii constituted by the bony lepidotrichia and the actinotrichia. These results are discussed and compared to fossil dipnoan fin rays. PMID:6740649

  10. Synthesis, spectral characterization, crystal structure and molecular docking study of 2,7-diaryl-1,4-diazepan-5-ones

    NASA Astrophysics Data System (ADS)

    Sethuvasan, S.; Sugumar, P.; Maheshwaran, V.; Ponnuswamy, M. N.; Ponnuswamy, S.

    2016-07-01

    In this study, a series of variously substituted r-2,c-7-diaryl-1,4-diazepan-5-ones 9-16 have been synthesized using Schmidt rearrangement and are characterized by IR, mass and 1D & 2D NMR spectral data. The proton NMR coupling constant and estimated dihedral angles reveal that the compounds 9-16 prefer a chair conformation with equatorial orientation of alkyl and aryl groups. Single crystal X-ray structure has been solved for compounds 9 and 11 which also indicates the preference for distorted chair conformation with equatorial orientation of substituents. The compounds 9-16 have been docked with the structure of Methicillin-resistant Staphylococcus aureus (MRSA) and the results demonstrate that compound 10 is having better docking score and glide energy than others and it is comparable to co-crystal ligand. Furthermore, all the compounds have been evaluated for their antibacterial and antioxidant activities. All the compounds show moderate antibacterial activity and only 11 exhibits better activity against S. aures and Escherichia coli. The compounds 11, 13 and 14 exhibit half of the antioxidant power when compared to the BHT and the remaining compounds show moderate activity.

  11. Synthesis, spectral characterization, crystal structure and molecular docking study of 2,7-diaryl-1,4-diazepan-5-ones

    NASA Astrophysics Data System (ADS)

    Sethuvasan, S.; Sugumar, P.; Maheshwaran, V.; Ponnuswamy, M. N.; Ponnuswamy, S.

    2016-07-01

    In this study, a series of variously substituted r-2,c-7-diaryl-1,4-diazepan-5-ones 9-16 have been synthesized using Schmidt rearrangement and are characterized by IR, mass and 1D & 2D NMR spectral data. The proton NMR coupling constant and estimated dihedral angles reveal that the compounds 9-16 prefer a chair conformation with equatorial orientation of alkyl and aryl groups. Single crystal X-ray structure has been solved for compounds 9 and 11 which also indicates the preference for distorted chair conformation with equatorial orientation of substituents. The compounds 9-16 have been docked with the structure of Methicillin-resistant Staphylococcus aureus (MRSA) and the results demonstrate that compound 10 is having better docking score and glide energy than others and it is comparable to co-crystal ligand. Furthermore, all the compounds have been evaluated for their antibacterial and antioxidant activities. All the compounds show moderate antibacterial activity and only 11 exhibits better activity against S. aures and Escherichia coli. The compounds 11, 13 and 14 exhibit half of the antioxidant power when compared to the BHT and the remaining compounds show moderate activity.

  12. Micro- and nanophotonic structures in the visible and near infrared spectral region for optical devices

    NASA Astrophysics Data System (ADS)

    Pham, Van Hoi; Bui, Huy; Van Nguyen, Thuy; Nguyen, The Anh; Son Pham, Thanh; Cam Hoang, Thi Hong; Ngo, Quang Minh

    2013-06-01

    In this paper we present some research results on the micro and nano-photonic structures in the visible and near infrared spectral region for optical devices that have been done within the framework of Nanoscience and Nanotechnology Program of Institute of Materials Science. In the first part, we report the design and fabrication of 1D photonic structure based on porous silicon layers fabricated by electrochemical etching method and some of their potential applications such as optical filters, microcavity and optical sensors for distinguishing the content of bio-gasoline. In addition, we demonstrate some results on preparation of the 2D and 3D nanophotonic structures based on silica opal layers prepared by sol-gel and self-assembled methods. In the second part, we demonstrate the results of lasing emissions of erbium ions in the visible and near infrared zone from microcavity. The observation of emission of single-mode green light at the wavelength of 537 nm from erbium ions in the microcavity is interesting for the study of atom-photon interaction phenomenon. In the last part, we will show some new results of design and fabrication of nanocomposite based on nanoscale TiO2 and/or ZnO and nanoparticles of semiconductors and metals, which are oriented to the fabrication of energy conversion and photo-reactor devices. Invited talk at the 6th International Workshop on Advanced Materials Science and Nanotechnology IWAMSN2012, 30 October-2 November, 2012, Ha Long, Vietnam.

  13. Electrically tunable infrared filter based on the liquid crystal Fabry-Perot structure for spectral imaging detection.

    PubMed

    Zhang, Huaidong; Muhammmad, Afzal; Luo, Jun; Tong, Qing; Lei, Yu; Zhang, Xinyu; Sang, Hongshi; Xie, Changsheng

    2014-09-01

    An electrically tunable infrared (IR) filter based on the liquid crystal (LC) Fabry-Perot (FP) key structure, which works in the wavelength range from 5.5 to 12 μm, is designed and fabricated successfully. Both planar reflective mirrors with a very high reflectivity of ∼95%, which are shaped by depositing a layer of aluminum (Al) film over one side of a double-sided polished zinc selenide wafer, are coupled into a dual-mirror FP cavity. The LC materials are filled into the FP cavity with a thickness of ∼7.5  μm for constructing the LC-FP filter, which is a typical type of sandwich architecture. The top and bottom mirrors of the FP cavity are further coated by an alignment layer with a thickness of ∼100  nm over Al film. The formed alignment layer is rubbed strongly to shape relatively deep V-grooves to anchor LC molecules effectively. Common optical tests show some particular properties; for instance, the existing three transmission peaks in the measured wavelength range, the minimum full width at half-maximum being ∼120  nm, and the maximum adjustment extent of the imaging wavelength being ∼500  nm through applying the voltage driving signal with a root mean square (RMS) value ranging from 0 to ∼19.8  V. The experiment results are consistent with the simulation, according to our model setup. The spectral images obtained in the long-wavelength IR range, through the LC-FP device driven by the voltage signal with a different RMS value, demonstrates the prospect of the realization of smart spectral imaging and further integrating the LC-FP filter with IR focal plane arrays. The developed LC-FP filters show some advantages, such as electrically tunable imaging wavelength, very high structural and photoelectronic response stability, small size and low power consumption, and a very high filling factor of more than 95% compared with common MEMS-FP spectral imaging approaches. PMID:25321356

  14. Spectral stratigraphy

    NASA Technical Reports Server (NTRS)

    Lang, Harold R.

    1991-01-01

    A new approach to stratigraphic analysis is described which uses photogeologic and spectral interpretation of multispectral remote sensing data combined with topographic information to determine the attitude, thickness, and lithology of strata exposed at the surface. The new stratigraphic procedure is illustrated by examples in the literature. The published results demonstrate the potential of spectral stratigraphy for mapping strata, determining dip and strike, measuring and correlating stratigraphic sequences, defining lithofacies, mapping biofacies, and interpreting geological structures.

  15. Spectral Interaction of the LES subgrid-stress and coherent structures

    NASA Astrophysics Data System (ADS)

    Calaf, Marc; Hultmark, Marcus; Oldroyd, Holly; Parlange, Marc

    2013-04-01

    Over the last ten to fifteen years the existence of coherent structures in turbulent flows has been subject of many debates. Is turbulence as chaotic as it is thought to be, or does it exist some sort of order and hierarchy? Winter 2012 offered us the occasion to further investigate into this subject given that natural evaporation over lake Geneva acted as a direct PIV tracer of the wind flow. Given the unusual low temperatures over central and northern Europe, and the fact that lake Geneva's water was still warm after an intense summer, large amounts of evaporation took place over lake Geneva. These phenomena coupled with the strong predominating winds on that specific region, made the emanating fog a natural tracer of the turbulent flow. Coherent streaks of water vapor were observed with digital photography and captured together with the flow field by means of Wind LiDar measurements. Proper Orthogonal Decomposition (POD) technique has been used to treat the data. Results show a correlation between the water vapor modes and the turbulent flow field modes, a sign that turbulence might not be as random as we thought. Further, the turbulent spectra has been recomposed with the projection of POD modes back into the original signal, allowing to better understand the influence of these coherent structures into the turbulent energy cascade. The size and distribution of the measured structures overlaps with the spectral region modeled by means of the Large Eddy Simulations subgrid-stress (SGS). In the present study, the role and relevance of these coherent structures into the subgrid-stress will be presented.

  16. Spectrally tuned structural and pigmentary coloration of birdwing butterfly wing scales.

    PubMed

    Wilts, Bodo D; Matsushita, Atsuko; Arikawa, Kentaro; Stavenga, Doekele G

    2015-10-01

    The colourful wing patterns of butterflies play an important role for enhancing fitness; for instance, by providing camouflage, for interspecific mate recognition, or for aposematic display. Closely related butterfly species can have dramatically different wing patterns. The phenomenon is assumed to be caused by ecological processes with changing conditions, e.g. in the environment, and also by sexual selection. Here, we investigate the birdwing butterflies, Ornithoptera, the largest butterflies of the world, together forming a small genus in the butterfly family Papilionidae. The wings of these butterflies are marked by strongly coloured patches. The colours are caused by specially structured wing scales, which act as a chirped multilayer reflector, but the scales also contain papiliochrome pigments, which act as a spectral filter. The combined structural and pigmentary effects tune the coloration of the wing scales. The tuned colours are presumably important for mate recognition and signalling. By applying electron microscopy, (micro-)spectrophotometry and scatterometry we found that the various mechanisms of scale coloration of the different birdwing species strongly correlate with the taxonomical distribution of Ornithoptera species. PMID:26446560

  17. Temperature dependence of aggregated structure of β-carotene by absorption spectral experiment and simulation

    NASA Astrophysics Data System (ADS)

    Lu, Liping; Wu, Jie; Wei, Liangshu; Wu, Fang

    2016-12-01

    β-carotene can self-assemble to form J- or H-type aggregate in hydrophilic environments, which is crucial for the proper functioning of biological system. Although several ways controlling the formation of the two types of aggregate in hydrated ethanol have been investigated in recent years, our study provided another way to control whether J- or H- β-carotene was formed and presented a method to investigate the aggregated structure. For this purpose, the aggregates of β-carotene formed at different temperatures were studied by UV-Vis spectra and a computational method based on Frenkel exciton was applied to simulate the absorption spectra to obtain the aggregated structure of the β-carotene. The analysis showed that β-carotene formed weakly coupled H-aggregate at 15 °C in 1:1 ethanol-water solvent, and with the increase of temperature it tended to form J-type of aggregate. The absorption spectral simulation based on one-dimensional Frenkel exciton model revealed that good fit with the experiment was obtained with distance between neighbor molecules r = 0.82 nm, disorder of the system D = 1500 cm- 1 for H-type and r = 1.04 nm, D = 1800 cm- 1 for J-type.

  18. Temperature dependence of aggregated structure of β-carotene by absorption spectral experiment and simulation.

    PubMed

    Lu, Liping; Wu, Jie; Wei, Liangshu; Wu, Fang

    2016-12-01

    β-carotene can self-assemble to form J- or H-type aggregate in hydrophilic environments, which is crucial for the proper functioning of biological system. Although several ways controlling the formation of the two types of aggregate in hydrated ethanol have been investigated in recent years, our study provided another way to control whether J- or H- β-carotene was formed and presented a method to investigate the aggregated structure. For this purpose, the aggregates of β-carotene formed at different temperatures were studied by UV-Vis spectra and a computational method based on Frenkel exciton was applied to simulate the absorption spectra to obtain the aggregated structure of the β-carotene. The analysis showed that β-carotene formed weakly coupled H-aggregate at 15°C in 1:1 ethanol-water solvent, and with the increase of temperature it tended to form J-type of aggregate. The absorption spectral simulation based on one-dimensional Frenkel exciton model revealed that good fit with the experiment was obtained with distance between neighbor molecules r=0.82nm, disorder of the system D=1500cm(-1) for H-type and r=1.04nm, D=1800cm(-1) for J-type. PMID:27348046

  19. A Spectral Element Approach for Modeling of Wave-Based Structural Health Monitoring Systems

    SciTech Connect

    Schulte, Rolf T.; Fritzen, Claus-Peter

    2010-09-30

    During the last decades, guided waves have shown great potential for Structural Health Monitoring (SHM) applications. These waves can be excited and sensed by piezoelectric elements that can be permanently attached onto a structure offering online monitoring capability. As the setup of wave based SHM systems may be very difficult and time consuming there is a growing demand for efficient simulation tools providing the opportunity to design wave based SHM systems in a virtual environment. As usually high frequency waves are used, the associated short wavelength leads to the necessity of a very dense mesh, which makes conventional finite elements not well suited for this purpose. Therefore a flat shell spectral element approach is presented in this contribution. By including electromechanical coupling an SHM system can be simulated entirely from actuator voltage to sensor voltage. The focus of this contribution is the analysis of the effect of delaminations on propagating waves. A forward increment Lagrange multiplier method is used to simulate contact within the delaminated area. A model validation is performed using measured data of an anisotropic CFRP-plate.

  20. Accuracy of functional surfaces on comparatively modeled protein structures

    PubMed Central

    Zhao, Jieling; Dundas, Joe; Kachalo, Sema; Ouyang, Zheng; Liang, Jie

    2012-01-01

    Identification and characterization of protein functional surfaces are important for predicting protein function, understanding enzyme mechanism, and docking small compounds to proteins. As the rapid speed of accumulation of protein sequence information far exceeds that of structures, constructing accurate models of protein functional surfaces and identify their key elements become increasingly important. A promising approach is to build comparative models from sequences using known structural templates such as those obtained from structural genome projects. Here we assess how well this approach works in modeling binding surfaces. By systematically building three-dimensional comparative models of proteins using Modeller, we determine how well functional surfaces can be accurately reproduced. We use an alpha shape based pocket algorithm to compute all pockets on the modeled structures, and conduct a large-scale computation of similarity measurements (pocket RMSD and fraction of functional atoms captured) for 26,590 modeled enzyme protein structures. Overall, we find that when the sequence fragment of the binding surfaces has more than 45% identity to that of the tempalte protein, the modeled surfaces have on average an RMSD of 0.5 Å, and contain 48% or more of the binding surface atoms, with nearly all of the important atoms in the signatures of binding pockets captured. PMID:21541664

  1. Photovoltaic spectral responsivity measurements

    SciTech Connect

    Emery, K.; Dunlavy, D.; Field, H.; Moriarty, T.

    1998-09-01

    This paper discusses the various elemental random and nonrandom error sources in typical spectral responsivity measurement systems. The authors focus specifically on the filter and grating monochrometer-based spectral responsivity measurement systems used by the Photovoltaic (PV) performance characterization team at NREL. A variety of subtle measurement errors can occur that arise from a finite photo-current response time, bandwidth of the monochromatic light, waveform of the monochromatic light, and spatial uniformity of the monochromatic and bias lights; the errors depend on the light source, PV technology, and measurement system. The quantum efficiency can be a function of he voltage bias, light bias level, and, for some structures, the spectral content of the bias light or location on the PV device. This paper compares the advantages and problems associated with semiconductor-detector-based calibrations and pyroelectric-detector-based calibrations. Different current-to-voltage conversion and ac photo-current detection strategies employed at NREL are compared and contrasted.

  2. Comparative research on the transmission-mode GaAs photocathodes of exponential-doping structures

    NASA Astrophysics Data System (ADS)

    Chen, Liang; Qian, Yun-Sheng; Zhang, Yi-Jun; Chang, Ben-Kang

    2012-03-01

    Early research has shown that the varied doping structures of the active layer of GaAs photocathodes have been proven to have a higher quantum efficiency than uniform doping structures. On the basis of our early research on the surface photovoltage of GaAs photocathodes, and comparative research before and after activation of reflection-mode GaAs photocathodes, we further the comparative research on transmission-mode GaAs photocathodes. An exponential doping structure is the typical varied doping structure that can form a uniform electric field in the active layer. By solving the one-dimensional diffusion equation for no equilibrium minority carriers of transmission-mode GaAs photocathodes of the exponential doping structure, we can obtain the equations for the surface photovoltage (SPV) curve before activation and the spectral response curve (SRC) after activation. Through experiments and fitting calculations for the designed material, the body-material parameters can be well fitted by the SPV before activation, and proven by the fitting calculation for SRC after activation. Through the comparative research before and after activation, the average surface escape probability (SEP) can also be well fitted. This comparative research method can measure the body parameters and the value of SEP for the transmission-mode GaAs photocathode more exactly than the early method, which only measures the body parameters by SRC after activation. It can also help us to deeply study and exactly measure the parameters of the varied doping structures for transmission-mode GaAs photocathodes, and optimize the Cs-O activation technique in the future.

  3. Relation of Spectral and Physiological Properties to Leaf Structural Characteristics of Arsenic Treated Rice Plants

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Arsenic (As) is a widely spread soil contaminant which can cause toxicity in plants. Although many studies have investigated the spectral characteristics of affected plants, the extent to which different toxicities may result in correspondingly different spectral signatures has received little atte...

  4. Crustal Structure of the Iceland Region from Spectrally Correlated Free-air and Terrain Gravity Data

    NASA Technical Reports Server (NTRS)

    Leftwich, T. E.; vonFrese, R. R. B.; Potts, L. V.; Roman, D. R.; Taylor, P. T.

    2003-01-01

    Seismic refraction studies have provided critical, but spatially restricted constraints on the structure of the Icelandic crust. To obtain a more comprehensive regional view of this tectonically complicated area, we spectrally correlated free-air gravity anomalies against computed gravity effects of the terrain for a crustal thickness model that also conforms to regional seismic and thermal constraints. Our regional crustal thickness estimates suggest thickened crust extends up to 500 km on either side of the Greenland-Scotland Ridge with the Iceland-Faeroe Ridge crust being less extended and on average 3-5 km thinner than the crust of the Greenland-Iceland Ridge. Crustal thickness estimates for Iceland range from 25-35 km in conformity with seismic predictions of a cooler, thicker crust. However, the deepening of our gravity-inferred Moho relative to seismic estimates at the thermal plume and rift zones of Iceland suggests partial melting. The amount of partial melting may range from about 8% beneath the rift zones to perhaps 20% above the plume core where mantle temperatures may be 200-400 C above normal. Beneath Iceland, areally limited regions of partial melting may also be compositionally and mechanically layered and intruded. The mantle plume appears to be centered at (64.6 deg N, 17.4 deg W) near the Vatnajokull Glacier and the central Icelandic neovolcanic zones.

  5. Methodology for assessment of structural vibrations by spectral domain optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Gao, Simon S.; Raphael, Patrick; Xia, Anping; Park, Jesung; Carbajal, Esteban; Applegate, Brian E.; Oghalai, John S.

    2012-02-01

    Clinical diagnosis of cochlear dysfunction typically remains incomplete due to a lack of proper diagnostic methods. Medical imaging modalities can only detect gross changes in the cochlea, and non-invasive in vivo cochlear measurements are scarce. As a result, extensive efforts have been made to adapt optical coherence tomography (OCT) techniques to analyze and study the cochlea. Herein, we detail the methods for measuring vibration using OCT. We used spectral domain OCT with ~950 nm as the center wavelength and a bandwidth of ~80 nm. The custom spectrometer used was based on a high speed line scan camera which is capable of line rates up to 28 kHz. The signal-to- noise ratio of the system was ~90 dB. The data collection and processing software was written in LabVIEW and MATLAB. We tested whether streaming directly from the camera, writing the data to multiple hard drives in the RAID- 0 configuration, and processing using the GPU shortened experiment times. We then analyzed the A-line phase noise over several hundred milliseconds and growth curves from a piezoelectric element. We believe this is the first step towards a diagnostic device which generates vibration information of cochlear structures.

  6. Discrimination of the spectral structures of sound signals on the background of interference.

    PubMed

    Supin, A Ya

    2008-06-01

    Presentation of test signals consisting of sounds with rippled spectra allowed measurements of the frequency-resolving ability (FRA) of hearing to be performed in humans without using frequency-dependent masking techniques. This allowed studies of changes in FRA in the presence of noise interference. In conditions of diotic presentation (to both ears in parallel) of the test signal and noise, FRA decreased significantly if the interference frequency was lower or equal to the test signal frequency. The relationship between this effect and the sound intensity and noise:signal ratio varied for low-frequency noise and for noise at the same frequency as the test signal, which indicates that these two types of interference have different mechanisms. However, in both cases, noise of sufficient intensity led to a complete inability to discriminate the fine spectral structure of the test signal. In dichotic presentation (test signal to one ear, noise to the other), noise had virtually no effect on FRA over a wide range of test signal and noise frequencies and noise:signal ratios. Thus, there was essentially complete dichotic release of FRA from the effects noise, which has potential to be used in constructing prosthetic hearing devices. PMID:18607753

  7. Crustal Structure of the Iceland Region from Spectrally Correlated Free-air and Terrain Gravity Data

    NASA Technical Reports Server (NTRS)

    Leftwich, T. E.; vonFrese, R. R. R. B.; Potts, L. V.; Roman, D. R.; Taylor, Patrick T.

    2003-01-01

    Seismic refraction studies have provided critical, but spatially restricted constraints on the structure of the Icelandic crust. To obtain a more comprehensive regional view of this tectonically complicated area, we spectrally correlated free-air gravity anomalies against computed gravity effects of the terrain for a crustal thickness model that also conforms to regional seismic and thermal constraints. Our regional crustal thickness estimates suggest thickened crust extends up to 500 km on either side of the Greenland-Scotland Ridge with the Iceland-Faeroe Ridge crust being less extended and on average 3-5 km thinner than the crust of the Greenland-Iceland Ridge. Crustal thickness estimates for Iceland range from 25-35 km in conformity with seismic predictions of a cooler, thicker crust. However, the deepening of our gravity-inferred Moho relative to seismic estimates at the thermal plume and rift zones of Iceland suggests partial melting. The amount of partial melting may range from about 8% beneath the rift zones to perhaps 20% above the plume core where mantle temperatures may be 200-400 C above normal. Beneath Iceland, areally limited regions of partial melting may also be compositionally and mechanically layered

  8. Structural and Spectral Features of Selenium Nanospheres Produced by Se-Respiring Bacteria

    USGS Publications Warehouse

    Oremland, R.S.; Herbel, M.J.; Blum, J.S.; Langley, S.; Beveridge, T.J.; Ajayan, P.M.; Sutto, T.; Ellis, A.V.; Curran, S.

    2004-01-01

    Certain anaerobic bacteria respire toxic selenium oxyanions and in doing so produce extracellular accumulations of elemental selenium [Se(0)]. We examined three physiologically and phylogenetically diverse species of selenate- and selenite-respiring bacteria, Sulfurospirillum barnesii, Bacillus selenitireducens, and Selenihalanaerobacter shriftii, for the occurrence of this phenomenon. When grown with selenium oxyanions as the electron acceptor, all of these organisms formed extracellular granules consisting of stable, uniform nanospheres (diameter, ???300 nm) of Se(0) having monoclinic crystalline structures. Intracellular packets of Se(0) were also noted. The number of intracellular Se(0) packets could be reduced by first growing cells with nitrate as the electron acceptor and then adding selenite ions to washed suspensions of the nitrate-grown cells. This resulted in the formation of primarily extracellular Se nanospheres. After harvesting and cleansing of cellular debris, we observed large differences in the optical properties (UV-visible absorption and Raman spectra) of purified extracellular nanospheres produced in this manner by the three different bacterial species. The spectral properties in turn differed substantially from those of amorphous Se(0) formed by chemical oxidation of H2Se and of black, vitreous Se(0) formed chemically by reduction of selenite with ascorbate. The microbial synthesis of Se(0) nanospheres results in unique, complex, compacted nanostructural arrangements of Se atoms. These arrangements probably reflect a diversity of enzymes involved in the dissimilatory reduction that are subtly different in different microbes. Remarkably, these conditions cannot be achieved by current methods of chemical synthesis.

  9. Structural and Spectral Features of Selenium Nanospheres Produced by Se-Respiring Bacteria

    PubMed Central

    Oremland, Ronald S.; Herbel, Mitchell J.; Blum, Jodi Switzer; Langley, Sean; Beveridge, Terry J.; Ajayan, Pulickel M.; Sutto, Thomas; Ellis, Amanda V.; Curran, Seamus

    2004-01-01

    Certain anaerobic bacteria respire toxic selenium oxyanions and in doing so produce extracellular accumulations of elemental selenium [Se(0)]. We examined three physiologically and phylogenetically diverse species of selenate- and selenite-respiring bacteria, Sulfurospirillum barnesii, Bacillus selenitireducens, and Selenihalanaerobacter shriftii, for the occurrence of this phenomenon. When grown with selenium oxyanions as the electron acceptor, all of these organisms formed extracellular granules consisting of stable, uniform nanospheres (diameter, ∼300 nm) of Se(0) having monoclinic crystalline structures. Intracellular packets of Se(0) were also noted. The number of intracellular Se(0) packets could be reduced by first growing cells with nitrate as the electron acceptor and then adding selenite ions to washed suspensions of the nitrate-grown cells. This resulted in the formation of primarily extracellular Se nanospheres. After harvesting and cleansing of cellular debris, we observed large differences in the optical properties (UV-visible absorption and Raman spectra) of purified extracellular nanospheres produced in this manner by the three different bacterial species. The spectral properties in turn differed substantially from those of amorphous Se(0) formed by chemical oxidation of H2Se and of black, vitreous Se(0) formed chemically by reduction of selenite with ascorbate. The microbial synthesis of Se(0) nanospheres results in unique, complex, compacted nanostructural arrangements of Se atoms. These arrangements probably reflect a diversity of enzymes involved in the dissimilatory reduction that are subtly different in different microbes. Remarkably, these conditions cannot be achieved by current methods of chemical synthesis. PMID:14711625

  10. a Comparative Study of the Timing and the Spectral Properties during Two Recent Outbursts (2010 and 2011) of H 1743-322

    NASA Astrophysics Data System (ADS)

    Debnath, Dipak; Chakrabarti, Sandip. K.; Nandi, Anuj

    2015-01-01

    The Galactic black hole candidate (BHC) H 1743-322 recently exhibited two outbursts in X-rays in August 2010 & April 2011. The nature (outburst profile, evolution of quasi-periodic oscillation (QPO) frequency and spectral states, etc.) of these two successive outbursts, which continued for around two months each, are very similar. We present the results obtained from a comparative study on the temporal and the spectral properties of the source during these two outbursts. The evolutions of QPOs observed in both the outbursts were well fitted with propagating oscillatory shock (POS) model. During both the outbursts, the observed spectral states (i.e, hard, hard-intermediate, soft-intermediate and soft) follow the `standard' type of hysteresis-loop, which could be explained with two component advective flow (TCAF) model.

  11. Whole-mantle radially anisotropic shear velocity structure from spectral-element waveform tomography

    NASA Astrophysics Data System (ADS)

    French, S. W.; Romanowicz, B. A.

    2014-12-01

    The radially anisotropic shear velocity structure of the Earth's mantle provides a critical window on the interior dynamics of the planet, with isotropic variations that are interpreted in terms of thermal and compositional heterogeneity and anisotropy in terms of flow. While significant progress has been made in the more than 30 yr since the advent of global seismic tomography, many open questions remain regarding the dual roles of temperature and composition in shaping mantle convection, as well as interactions between different dominant scales of convective phenomena. We believe that advanced seismic imaging techniques, such as waveform inversion using accurate numerical simulations of the seismic wavefield, represent a clear path forwards towards addressing these open questions through application to whole-mantle imaging. To this end, we employ a `hybrid' waveform-inversion approach, which combines the accuracy and generality of the spectral finite element method (SEM) for forward modelling of the global wavefield, with non-linear asymptotic coupling theory for efficient inverse modelling. The resulting whole-mantle model (SEMUCB-WM1) builds on the earlier successful application of these techniques for global modelling at upper mantle and transition-zone depths (≤800 km) which delivered the models SEMum and SEMum2. Indeed, SEMUCB-WM1 is the first whole-mantle model derived from fully numerical SEM-based forward modelling. Here, we detail the technical aspects of the development of our whole-mantle model, as well as provide a broad discussion of isotropic and radially anisotropic model structure. We also include an extensive discussion of model uncertainties, specifically focused on assessing our results at transition-zone and lower-mantle depths.

  12. Spectral and Structure Modeling of Low and High Mass Young Stars Using a Radiative Trasnfer Code

    NASA Astrophysics Data System (ADS)

    Robson Rocha, Will; Pilling, Sergio

    The spectroscopy data from space telescopes (ISO, Spitzer, Herchel) shows that in addition to dust grains (e.g. silicates), there is also the presence of the frozen molecular species (astrophysical ices, such as H _{2}O, CO, CO _{2}, CH _{3}OH) in the circumstellar environments. In this work we present a study of the modeling of low and high mass young stellar objects (YSOs), where we highlight the importance in the use of the astrophysical ices processed by the radiation (UV, cosmic rays) comes from stars in formation process. This is important to characterize the physicochemical evolution of the ices distributed by the protostellar disk and its envelope in some situations. To perform this analysis, we gathered (i) observational data from Infrared Space Observatory (ISO) related with low mass protostar Elias29 and high mass protostar W33A, (ii) absorbance experimental data in the infrared spectral range used to determinate the optical constants of the materials observed around this objects and (iii) a powerful radiative transfer code to simulate the astrophysical environment (RADMC-3D, Dullemond et al, 2012). Briefly, the radiative transfer calculation of the YSOs was done employing the RADMC-3D code. The model outputs were the spectral energy distribution and theoretical images in different wavelengths of the studied objects. The functionality of this code is based on the Monte Carlo methodology in addition to Mie theory for interaction among radiation and matter. The observational data from different space telescopes was used as reference for comparison with the modeled data. The optical constants in the infrared, used as input in the models, were calculated directly from absorbance data obtained in the laboratory of both unprocessed and processed simulated interstellar samples by using NKABS code (Rocha & Pilling 2014). We show from this study that some absorption bands in the infrared, observed in the spectrum of Elias29 and W33A can arises after the ices

  13. Imaging the crustal structure of the valley of Mexico and higher mode identification using H/V spectral ratio

    NASA Astrophysics Data System (ADS)

    Rivet, D.; Campillo, M.; Sanchez-Sesma, F.; Singh, S. K.

    2012-04-01

    We reconstruct Rayleigh and Love waves from cross-correlations of ambient seismic noise recorded at 19 broad-band stations of the MesoAmerica Seismic Experiment (MASE) and Valley of Mexico Experiment (VMEX). The cross-correlations are computed over 2 years of noise records for the 8 MASE stations and over 1 year for the 11 VMEX stations. We use surface waves with sufficient signal-to-noise ratio to measure group velocity dispersion curves at period of 0.5 to 3 seconds. For paths within the soft quaternary sediments basin, the maximum energy is observed at velocity higher than expected for the fundamental mode. This observation suggests the importance of higher modes as the main vectors of energy in such complex structures. To perform a reliable inversion of the velocity structure beneath the valley, an identification of these dominants modes is required. To identify the modes of surface waves we use the spectral ratio of the horizontal components over the vertical component (H/V) measured on seismic coda. We compare the observed values with the theoretical H/V for the velocity model deduced from surface wave dispersion when assuming a particular mode. H/V ratio in the coda is computed under the hypothesis of equipartition of a diffuse field in a layered medium following Margerin et al. [2009] and Sánchez-Sesma et al. [2011]. We processed several events to ensure that the observed H/V is stable. The comparison of the modelled dispersion and H/V ratio allows for mode identification, and consequently to recover the velocity model of the structure. We conclude on the predominance of higher modes in our observations. The excitation of higher modes is key element of explanation for the long duration and amplification of the seismic signals observed in the Valley of Mexico.

  14. Comparative study of medium damped and detuned linear accelerator structures

    SciTech Connect

    Jean-Francois Ostiguy et al.

    2001-08-22

    Long range wakefields are a serious concern for a future linear collider based on room temperature accelerating structures. They can be suppressed either by detuning and or local damping or with some combination of both strategies. Detuning relies on precisely phasing the contributions of the dipole modes excited by the passage of a single bunch. This is accomplished by controlling individual mode frequencies, a process which dictates individual cell dimensional tolerances. Each mode must be excited with the correct strength; this in turn, determines cell-to-cell alignment tolerances. In contrast, in a locally damped structure, the modes are attenuated at the cell level. Clearly, mode frequencies and relative excitation become less critical in that context; mechanical fabrication tolerances can be relaxed. While local damping is ideal from the stand-point of long range wakefield suppression, this comes at the cost of reducing the shunt impedance and possibly unacceptable localized heating. Recently, the Medium Damped Structure (MDS), a compromise between detuning and local damping, has generated some interest. In this paper, we compare a hypothetical MDS to the NLC Rounded Damped Detuned Structure (RDDS) and investigate possible advantages from the standpoint fabrication tolerances and their relation to beam stability and emittance preservation.

  15. A comparative structural study of wet and dried ettringite

    SciTech Connect

    Renaudin, G.; Filinchuk, Y.; Neubauer, J.; Goetz-Neunhoeffer, F.

    2010-03-15

    Two different techniques were used to compare structural characteristics of 'wet' ettringite (stored in the synthesis mother liquid) and 'dried' ettringite (dried to 35% relative humidity over saturated CaCl{sub 2} solution). Lattice parameters and the water content in the channel region of the structure (site occupancy factor of the water molecule not bonded to cations) as well as microstructure parameters (size and strain) were determined from a Rietveld refinement on synchrotron powder diffraction data. Local environment of sulphate anions and of the hydrogen bonding network was characterized by Raman spectroscopy. Both techniques led to the same conclusion: the 'wet' ettringite sample immersed in the mother solution from the synthesis presents similar structural features as ettringite dried to 35% relative humidity. An increase of the a lattice parameter combined with a decrease of the c lattice parameter occurs on drying. The amount of structural water, the point symmetry of sulphate and the hydrogen bond network are unchanged when passing from the wet to the dried ettringite powder. Ettringite does not form a high-hydrate polymorph in equilibrium with alkaline solution, in contrast to the AFm phases that lose water molecules on drying. According to these results we conclude that ettringite precipitated in aqueous solution at the early hydration stages is of the same chemical composition as ettringite present in the hardening concrete.

  16. Comparing molecules and solids across structural and alchemical space.

    PubMed

    De, Sandip; Bartók, Albert P; Csányi, Gábor; Ceriotti, Michele

    2016-05-18

    Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is crucial for classifying structures, searching chemical space for better compounds and materials, and driving the next generation of machine-learning techniques for predicting the stability and properties of molecules and materials. In the last few years several strategies have been designed to compare atomic coordination environments. In particular, the smooth overlap of atomic positions (SOAPs) has emerged as an elegant framework to obtain translation, rotation and permutation-invariant descriptors of groups of atoms, underlying the development of various classes of machine-learned inter-atomic potentials. Here we discuss how one can combine such local descriptors using a regularized entropy match (REMatch) approach to describe the similarity of both whole molecular and bulk periodic structures, introducing powerful metrics that enable the navigation of alchemical and structural complexities within a unified framework. Furthermore, using this kernel and a ridge regression method we can predict atomization energies for a database of small organic molecules with a mean absolute error below 1 kcal mol(-1), reaching an important milestone in the application of machine-learning techniques for the evaluation of molecular properties. PMID:27101873

  17. Direct Microlensing-Reverberation Observations of the Intrinsic Magnetic Structure of Active Galactic Nuclei in Different Spectral States: A Tale of Two Quasars

    NASA Astrophysics Data System (ADS)

    Schild, Rudolph E.; Leiter, Darryl J.; Robertson, Stanley L.

    2008-03-01

    We show how direct microlensing-reverberation analysis performed on two well-known quasars (Q2237, the Einstein Cross, and Q0957, the Twin) can be used to observe the inner structure of two quasars which are in significantly different spectral states. These observations allow us to measure the detailed internal structure of Q2237 in a radio-quiet high-soft state, and compare it to Q0957 in a radio-loud low-hard state. When taken together we find that the observed differences in the spectral states of these two quasars can be understood as being due to the location of the inner radii of their accretion disks relative to the co-rotation radii of the magnetospheric eternally collapsing objects (MECO) in the centers of these quasars. The radiating structures observed in these quasars are associated with standard accretion disks and outer outflow structures, where the latter are the major source of UV-optical continuum radiation. While the observed inner accretion disk structure of the radio-quiet quasar Q2237 is consistent with either a MECO or a black hole, the observed inner structure of the radio-loud quasar Q0957 can only be explained by the action of the intrinsic magnetic propeller of a MECO with its accretion disk. Hence a simple and unified answer to the long-standing question: "Why are some quasars radio loud?" is found if the central objects of quasars are MECO, with radio-loud and radio-quiet spectral states similar to the case of galactic black hole candidates.

  18. Comparative population structure of cavity-nesting sea ducks

    USGS Publications Warehouse

    Pearce, John M.; Eadie, John M.; Savard, Jean-Pierre L.; Christensen, Thomas K.; Berdeen, James; Taylor, Eric J.; Boyd, Sean; Einarsson, Árni

    2014-01-01

    A growing collection of mtDNA genetic information from waterfowl species across North America suggests that larger-bodied cavity-nesting species exhibit greater levels of population differentiation than smaller-bodied congeners. Although little is known about nest-cavity availability for these species, one hypothesis to explain differences in population structure is reduced dispersal tendency of larger-bodied cavity-nesting species due to limited abundance of large cavities. To investigate this hypothesis, we examined population structure of three cavity-nesting waterfowl species distributed across much of North America: Barrow's Goldeneye (Bucephala islandica), Common Goldeneye (B. clangula), and Bufflehead (B. albeola). We compared patterns of population structure using both variation in mtDNA control-region sequences and band-recovery data for the same species and geographic regions. Results were highly congruent between data types, showing structured population patterns for Barrow's and Common Goldeneye but not for Bufflehead. Consistent with our prediction, the smallest cavity-nesting species, the Bufflehead, exhibited the lowest level of population differentiation due to increased dispersal and gene flow. Results provide evidence for discrete Old and New World populations of Common Goldeneye and for differentiation of regional groups of both goldeneye species in Alaska, the Pacific Northwest, and the eastern coast of North America. Results presented here will aid management objectives that require an understanding of population delineation and migratory connectivity between breeding and wintering areas. Comparative studies such as this one highlight factors that may drive patterns of genetic diversity and population trends.

  19. Structure, thermal and spectral study of 16α,17-epoxypregn-4-ene-3,11,20-trione monohydate

    NASA Astrophysics Data System (ADS)

    Nie, Qiang; Wang, JingKang

    2005-10-01

    16α,17-epoxypregn-4-ene-3,11,20-trione is an important steroid intermediate in synthesis of many hormone pharmaceuticals, such as cortisone acetate and betamethason. It does not dissolve in water, but the single crystals grown from acetone with some water shows evident hydration behavior. The thermal analyses by DSC and TG-DTA and the IR spectra characterization of the anhydrous and hydrous crystals were performed and compared. The hydrate was also proved by IR spectral and thermal analyses. Single crystal structure of the hydrate indicates one water molecule per host molecule is included into the host lattice. The incorporation of water molecules does not change the crystal cell dimensions significantly, except for some increment of the cell along the axis b. In the crystal cell, two steroid molecules are linked through the water molecules as a bridge by forming two different hydrogen bonds. The incorporation of one water molecule makes some conformation changes of the molecules in the crystal unit cell.

  20. Spectral stratigraphy

    NASA Astrophysics Data System (ADS)

    Lang, Harold R.

    1991-09-01

    Stratigraphic and structural studies of the Wind River and Bighorn basins, Wyoming, and the Guerrero-Morelos basin, Mexico, have resulted in development of ''spectral stratigraphy.'' This approach to stratigraphic analysis uses photogeologic and spectral interpretation of multispectral remote sensing data combined with topographic information to determine the attitude, thickness, and lithology of strata exposed at the surface. This paper reviews selected published examples that illustrate this new stratigraphic procedure. Visible to thermal infrared laboratory, spectral measurements of sedimentary rocks are the physical basis for spectral stratigraphy. Results show that laboratory, field, and remote spectroscopy can augment conventional laboratory and field methods for petrologic analysis, stratigraphic correlation, interpretation of depositional environments, and construction of facies models. Landsat thematic mapper data are used to map strata and construct stratigraphic columns and structural cross sections at 1:24,000 scale or less. Experimental multispectral thermal infrared aircraft data facilitate lithofacies/biofacies analyses. Visible short-wavelength infrared imaging spectrometer data allow remote determination of the stratigraphic distribution of iron oxides, quartz, calcite, dolomite, gypsum, specific clay species, and other minerals diagnostic of environments of deposition. Development of a desk-top, computer-based, geologic analysis system that provides for automated application of these approaches to coregistered digital image and topographic data portends major expansion in the use of spectral stratigraphy for purely scientific (lithospheric research) or practical (resource exploration) objectives.

  1. Control of spectral interference patterns in broad Rabi sidebands toward quasi-comb structures.

    PubMed

    Romanov, D A; Filin, A I; Levis, R J

    2015-03-01

    The pattern of spectral interference fringes in broad dynamic Rabi sidebands allows for a considerable degree of control by shaping the picosecond driving pulse. We demonstrate experimental evidence of such control and report an analytic and numerical investigation of possibilities to control the fringe pattern to produce a comb-like optical structure. The temporal phase and amplitude shaping of a picosecond driving pulse influence the spectrum envelope, fringe contrast, and fringe spacing variation in the sideband spectra. The sideband spectrum envelope depends on the sharpness of the driving pulse, that is, on the rate at which the temporal distance between the leading and trailing edges grows away from the pulse maximum. Increasing this parameter reduces the variation of the envelope amplitude across the sideband. The fringe contrast, defined by the maximum-to-minimum difference, depends strongly on the asymmetry of the driving pulse. The imbalance between the leading and trailing edges leads to a decrease of the contrast. The variation of interpeak distance within a sideband was controlled using the temporal shape of the driving pulse. In the particular case of a blue-shifted sideband emitted by excited oxygen atoms driven by a picosecond pulse of 800 nm carrier wavelength and ∼5×10¹⁰ W cm⁻² intensity, a Gaussian pulse shape results in an interpeak distance increasing almost five times over the interval from 1.60 to 1.66 eV, whereas a super-Gaussian shape leads to almost equidistant fringes producing a comb-like spectrum. PMID:25723415

  2. Synthesis, structure, and spectral and electrochemical properties of chromium(III) tris-(8-hydroxyquinolinate).

    PubMed

    Freitas, Ana R; Silva, Mónica; Ramos, M Luísa; Justino, Licínia L G; Fonseca, Sofia M; Barsan, Madalina M; Brett, Christopher M A; Silva, M Ramos; Burrows, Hugh D

    2015-07-01

    The kinetically inert chromium(III) tris-(8-hydroxyquinolinate), Crq3, has been synthesized, crystallized from 90% methanol-water, and characterized by MALDI-TOF mass spectrometry, thermogravimetry, FTIR, NMR spectroscopy, and X-ray powder diffraction. It is formed as a methanol solvate, but the solvent can be removed by heating. Large paramagnetic shifts and spectral broadening in (1)H NMR spectra indicate electron delocalization between the metal and the ligand. DFT calculations show it is present as the meridional isomer, with the HOMO largely based on one of the metal 3d orbitals and the LUMO essentially localized on the ligands. Cyclic voltammetry (CV) in acetonitrile solutions shows four oxidation peaks and two, less intense reduction waves on the first scan. The HOMO energy determined from the first oxidation peak is fairly close to that obtained by DFT, in agreement with this being mainly metal based. Although the number of peaks decreases on subsequent CV scans, the complex shows markedly enhanced electrochemical stability compared with aluminium(III) tris-(8-hydroxyquinolinate). Solution UV/visible absorption and solid diffuse reflectance spectra have a weak, long wavelength band, assigned to the metal based d-d transition, in addition to the normal, ligand based bands seen in metal quinolates. The energy of the lowest energy band is identical to the HOMO-LUMO separation obtained by cyclic voltammetry, in agreement with the above description. The compound is only weakly luminescent, in contrast to many other metal quinolates, due to the lowest energy transition being metal rather than ligand based. The potential of this compound as an electron transporting/hole blocking layer in optoelectronic devices is indicated. PMID:26030802

  3. Refining Upper Mantle Structure in the North American continent using Spectral Element method

    NASA Astrophysics Data System (ADS)

    Romanowicz, B. A.; Yuan, H.; Cupillard, P.

    2011-12-01

    Our recently published azimuthally anisotropic tomographic model of North America has revealed a rapid change of fast axis direction at mid-lithospheric depths in the North American craton (Yuan and Romanowicz, 2010). Shear wave receiver functions also report a sharp negative velocity gradient in this depth range at many of the cratonic stations (Abt et al., 2010; Fischer et al., 2010), marking a mid-lithospheric-discontinuity (MLD; Fischer et al., 2010). The MLD is also found in other continents (e.g., Ford et al., 2010) and may reflect a global feature associated with the shear wave velocity drop around 100 km found from long range profiles (Thybo, 2006; Romanowicz, 2009). Further exploring the nature of this mid-lithospheric boundary, and better constraining the absolute values of shear velocities of the lithospheric layers becomes a timely endeavor as the Transportable Array (TA) sweeps across the continental US. We conduct a refined 3D tomographic inversion of the cratonic North American upper mantle. The new inversion utilizes shorter period waveforms (down to 40 s) from over 100 local and regional events, and a regional Spectral Element code, RegSEM (Cupillard et al., 2011) to compute the forward synthetics. RegSEM includes ellipticity, attenuation, arbitrary anisotropy, non-conformal mapping of discontinuities, and can accurately represent scattering and focusing/defocusing effects caused by the 3D Earth structure. We apply a hybrid iterative inversion approach that uses accurate RegSEM synthetics and computationally efficient 2D finite frequency kernels based on NACT normal mode perturbation theory (Li and Romanowicz, 1995). We also test the use of much more time-consuming numerical Frechet kernels computed using RegSEM and the adjoint formalism. Our initial results confirm a lithospheric thickness in the craton of ~200-250 km. Along the eastern margin of the craton, a noticeable band of low velocity structure closely follows the Grenville

  4. Hyperspectral bands prediction based on inter-band spectral correlation structure

    NASA Astrophysics Data System (ADS)

    Ahmed, Ayman M.; Sharkawy, Mohamed El.; Elramly, Salwa H.

    2013-02-01

    Hyperspectral imaging has been widely studied in many applications; notably in climate changes, vegetation, and desert studies. However, such kind of imaging brings a huge amount of data, which requires transmission, processing, and storage resources for both airborne and spaceborne imaging. Compression of hyperspectral data cubes is an effective solution for these problems. Lossless compression of the hyperspectral data usually results in low compression ratio, which may not meet the available resources; on the other hand, lossy compression may give the desired ratio, but with a significant degradation effect on object identification performance of the hyperspectral data. Moreover, most hyperspectral data compression techniques exploits the similarities in spectral dimensions; which requires bands reordering or regrouping, to make use of the spectral redundancy. In this paper, we analyze the spectral cross correlation between bands for AVIRIS and Hyperion hyperspectral data; spectral cross correlation matrix is calculated, assessing the strength of the spectral matrix, we propose new technique to find highly correlated groups of bands in the hyperspectral data cube based on "inter band correlation square", and finally, we propose a new technique of band regrouping based on correlation values weights for different group of bands as network of correlation.

  5. Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

    NASA Technical Reports Server (NTRS)

    Weisskopf, Martin C.; Hester, J. Jeff; Tennant, Allyn F.; Elsner, Ronald F.; Schulz, Norbert S.; Marshall, Herman L.; Karovska, Margarita; Nichols, Joy S.; Swartz, Douglas A.; Kolodziejczak, Jeffery J.

    2000-01-01

    The Chandra X-Ray Observatory observed the Crab Nebula and pulsar during orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) readout by the Advanced Charge Coupled Devices (CCD) Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray inner ring within the X-ray torus, the suggestion of a hollow-tube structure for the torus, and X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the nebula.

  6. Fine structure of spectral properties for random correlation matrices: An application to financial markets

    NASA Astrophysics Data System (ADS)

    Livan, Giacomo; Alfarano, Simone; Scalas, Enrico

    2011-07-01

    We study some properties of eigenvalue spectra of financial correlation matrices. In particular, we investigate the nature of the large eigenvalue bulks which are observed empirically, and which have often been regarded as a consequence of the supposedly large amount of noise contained in financial data. We challenge this common knowledge by acting on the empirical correlation matrices of two data sets with a filtering procedure which highlights some of the cluster structure they contain, and we analyze the consequences of such filtering on eigenvalue spectra. We show that empirically observed eigenvalue bulks emerge as superpositions of smaller structures, which in turn emerge as a consequence of cross correlations between stocks. We interpret and corroborate these findings in terms of factor models, and we compare empirical spectra to those predicted by random matrix theory for such models.

  7. Least-Squares Regression and Spectral Residual Augmented Classical Least-Squares Chemometric Models for Stability-Indicating Analysis of Agomelatine and Its Degradation Products: A Comparative Study.

    PubMed

    Naguib, Ibrahim A; Abdelrahman, Maha M; El Ghobashy, Mohamed R; Ali, Nesma A

    2016-01-01

    Two accurate, sensitive, and selective stability-indicating methods are developed and validated for simultaneous quantitative determination of agomelatine (AGM) and its forced degradation products (Deg I and Deg II), whether in pure forms or in pharmaceutical formulations. Partial least-squares regression (PLSR) and spectral residual augmented classical least-squares (SRACLS) are two chemometric models that are being subjected to a comparative study through handling UV spectral data in range (215-350 nm). For proper analysis, a three-factor, four-level experimental design was established, resulting in a training set consisting of 16 mixtures containing different ratios of interfering species. An independent test set consisting of eight mixtures was used to validate the prediction ability of the suggested models. The results presented indicate the ability of mentioned multivariate calibration models to analyze AGM, Deg I, and Deg II with high selectivity and accuracy. The analysis results of the pharmaceutical formulations were statistically compared to the reference HPLC method, with no significant differences observed regarding accuracy and precision. The SRACLS model gives comparable results to the PLSR model; however, it keeps the qualitative spectral information of the classical least-squares algorithm for analyzed components. PMID:26987554

  8. Rocket experiments for spectral estimation of electron density fine structure in the auroral and equatorial ionosphere and preliminary results

    NASA Technical Reports Server (NTRS)

    Tomei, B. A.; Smith, L. G.

    1986-01-01

    Sounding rockets equipped to monitor electron density and its fine structure were launched into the auroral and equatorial ionosphere in 1980 and 1983, respectively. The measurement electronics are based on the Langmuir probe and are described in detail. An approach to the spectral analysis of the density irregularities is addressed and a software algorithm implementing the approach is given. Preliminary results of the analysis are presented.

  9. Spectral investigation of chiral photonic structure with laser dye-doped isotropic polymer film

    NASA Astrophysics Data System (ADS)

    Alaverdyan, R. B.; Dadalyan, T. K.; Karapetyan, A. S.; Hovhannisyan, T. M.; Hovhannisyan, S. I.; Chilingaryan, Y. Su.

    2012-10-01

    We investigate spectral peculiarities of multilayer system, consisting of two identical CLC layers and a Rhodamine 6G doped polymethyl metacrylate thin film sandwiched between them. We measure transmission and reflection spectra of the system. A small mismatch between Selective reflection band and corresponding dip in transmission spectrum is observed. Also we investigate luminescence spectrum of this system at pulsed and CW mode pumping at various temperatures. The results show that maximal intensity of luminescence spectrum at constant pumping power is observed at 18°C and the weakest luminescence is observed at 20°C, the luminescence spectra at higher and lower temperatures are "confined" between these two spectral curves.

  10. Accurate modeling of spectral fine-structure in Earth radiance spectra measured with the Global Ozone Monitoring Experiment.

    PubMed

    van Deelen, Rutger; Hasekamp, Otto P; Landgraf, Jochen

    2007-01-10

    We present what we believe to be a novel approach to simulating the spectral fine structure (<1 nm) in measurements of spectrometers such as the Global Ozone Monitoring Experiment (GOME). GOME measures the Earth's radiance spectra and daily solar irradiance spectra from which a reflectivity spectrum is commonly extracted. The high-frequency structures contained in such a spectrum are, apart from atmospheric absorption, caused by Raman scattering and by a shift between the solar irradiance and the Earth's radiance spectrum. Normally, an a priori high-resolution solar spectrum is used to simulate these structures. We present an alternative method in which all the required information on the solar spectrum is retrieved from the GOME measurements. We investigate two approaches for the spectral range of 390-400 nm. First, a solar spectrum is reconstructed on a fine spectral grid from the GOME solar measurement. This approach leads to undersampling errors of up to 0.5% in the modeling of the Earth's radiance spectra. Second, a combination of the solar measurement and one of the Earth's radiance measurement is used to retrieve a solar spectrum. This approach effectively removes the undersampling error and results in residuals close to the GOME measurement noise of 0.1%. PMID:17268571

  11. Comparative sequence-structure analysis of Aves insulin

    PubMed Central

    Islam, Md Mirazul; Aktaruzzaman, M; Mohamed, Zahurin

    2015-01-01

    Normal blood glucose level depends on the availability of insulin and its ability to bind insulin receptor (IR) that regulates the downstream signaling pathway. Insulin sequence and blood glucose level usually vary among animals due to species specificity. The study of genetic variation of insulin, blood glucose level and diabetics symptoms development in Aves is interesting because of its optimal high blood glucose level than mammals. Therefore, it is of interest to study its evolutionary relationship with other mammals using sequence data. Hence, we compiled 32 Aves insulin from GenBank to compare its sequence-structure features with phylogeny for evolutionary inference. The analysis shows long conserved motifs (about 14 residues) for functional inference. These sequences show high leucine content (20%) with high instability index (>40). Amino acid position 11, 14, 16 and 20 are variable that may have contribution to binding to IR. We identified functionally critical variable residues in the dataset for possible genetic implication. Structural models of these sequences were developed for surface analysis towards functional representation. These data find application in the understanding of insulin function across species. PMID:25848166

  12. Non-structural carbohydrates in woody plants compared among laboratories.

    PubMed

    Quentin, Audrey G; Pinkard, Elizabeth A; Ryan, Michael G; Tissue, David T; Baggett, L Scott; Adams, Henry D; Maillard, Pascale; Marchand, Jacqueline; Landhäusser, Simon M; Lacointe, André; Gibon, Yves; Anderegg, William R L; Asao, Shinichi; Atkin, Owen K; Bonhomme, Marc; Claye, Caroline; Chow, Pak S; Clément-Vidal, Anne; Davies, Noel W; Dickman, L Turin; Dumbur, Rita; Ellsworth, David S; Falk, Kristen; Galiano, Lucía; Grünzweig, José M; Hartmann, Henrik; Hoch, Günter; Hood, Sharon; Jones, Joanna E; Koike, Takayoshi; Kuhlmann, Iris; Lloret, Francisco; Maestro, Melchor; Mansfield, Shawn D; Martínez-Vilalta, Jordi; Maucourt, Mickael; McDowell, Nathan G; Moing, Annick; Muller, Bertrand; Nebauer, Sergio G; Niinemets, Ülo; Palacio, Sara; Piper, Frida; Raveh, Eran; Richter, Andreas; Rolland, Gaëlle; Rosas, Teresa; Saint Joanis, Brigitte; Sala, Anna; Smith, Renee A; Sterck, Frank; Stinziano, Joseph R; Tobias, Mari; Unda, Faride; Watanabe, Makoto; Way, Danielle A; Weerasinghe, Lasantha K; Wild, Birgit; Wiley, Erin; Woodruff, David R

    2015-11-01

    Non-structural carbohydrates (NSC) in plant tissue are frequently quantified to make inferences about plant responses to environmental conditions. Laboratories publishing estimates of NSC of woody plants use many different methods to evaluate NSC. We asked whether NSC estimates in the recent literature could be quantitatively compared among studies. We also asked whether any differences among laboratories were related to the extraction and quantification methods used to determine starch and sugar concentrations. These questions were addressed by sending sub-samples collected from five woody plant tissues, which varied in NSC content and chemical composition, to 29 laboratories. Each laboratory analyzed the samples with their laboratory-specific protocols, based on recent publications, to determine concentrations of soluble sugars, starch and their sum, total NSC. Laboratory estimates differed substantially for all samples. For example, estimates for Eucalyptus globulus leaves (EGL) varied from 23 to 116 (mean = 56) mg g(-1) for soluble sugars, 6-533 (mean = 94) mg g(-1) for starch and 53-649 (mean = 153) mg g(-1) for total NSC. Mixed model analysis of variance showed that much of the variability among laboratories was unrelated to the categories we used for extraction and quantification methods (method category R(2) = 0.05-0.12 for soluble sugars, 0.10-0.33 for starch and 0.01-0.09 for total NSC). For EGL, the difference between the highest and lowest least squares means for categories in the mixed model analysis was 33 mg g(-1) for total NSC, compared with the range of laboratory estimates of 596 mg g(-1). Laboratories were reasonably consistent in their ranks of estimates among tissues for starch (r = 0.41-0.91), but less so for total NSC (r = 0.45-0.84) and soluble sugars (r = 0.11-0.83). Our results show that NSC estimates for woody plant tissues cannot be compared among laboratories. The relative changes in NSC between treatments measured within a laboratory

  13. Inferring planar disorder in close-packed structures via epsilon-machine spectral reconstruction theory: structure and intrinsic computation in zinc sulfide.

    PubMed

    Varn, D P; Canright, G S; Crutchfield, J P

    2007-04-01

    We apply epsilon-machine spectral reconstruction theory to analyze structure and disorder in four previously published zinc sulfide diffraction spectra and contrast the results with the most common alternative theory, the fault model. In each case we find that the reconstructed epsilon-machine provides a more comprehensive and detailed understanding of the stacking structure, often detecting stacking structures not previously found. Using the epsilon-machines reconstructed for each spectrum, we calculate a number of physical parameters - such as configurational energies, configurational entropies and hexagonality - and several quantities - including statistical complexity and excess entropy - that describe the intrinsic computational properties of the stacking structures. PMID:17374926

  14. Endoscopic autofluorescence micro-spectroimaging of alveoli: comparative spectral analysis of amiodarone-induced pneumonitis patients and healthy smokers

    NASA Astrophysics Data System (ADS)

    Bourg-Heckly, G.; Vever-Bizet, C.; Blondel, W.; Salaün, M.; Thiberville, L.

    2011-03-01

    Fibered confocal fluorescence microscopy (FCFM) with spectroscopic analysis capability was used during bronchoscopy, at 488nm excitation, to record autofluorescence images and associated emission spectra of the alveoli of 5 healthy smoking volunteers and 7 non-smoking amiodarone-induced pneumonitis (AIP) patients. Alveolar fluorescent cellular infiltration was observed in both groups. Our objective was to assess the potential of spectroscopy in differentiating these two groups. Methods: We previously demonstrated that in healthy smokers alveolar elastin backbone and tobacco tar contained in macrophages contribute to the observed signal. Each normalized spectrum was modeled as a linear combination of 3 components: Sexp(λ) = Ce.Se(λ)+Ct.St(λ)+CG.SG(λ), Ce, Ct and CG are amplitude coefficients. Se(λ) and St(λ) are respectively the normalized elastin and tobacco tar emission spectra measured experimentally and SG(λ) a gaussian spectrum with tunable width and central wavelength. Levenbergt-Marquardt algorithm determined the optimal set of coefficients. Results: AIP patient autofluorescence spectra can be uniquely modelized by the linear combination of the elastin spectrum (Ce = 0.61) and of a gaussian spectrum (center wavelength 550nm, width 40nm); the tobacco tar spectrum coefficient Ct is found to be zero. For healthy smoking volunteers, only two spectral components were considered: the tobacco tar component (Ct = 1,03) and the elastin component (Ce = 0). Conclusion: Spectral analysis is able to distinguish cellular infiltrated images from AIP patients and healthy smoking volunteers. It appears as a powerful complementary tool for FCFM.

  15. Vibrational and structural observations upon 3-((1H-benzo[d]imidazol-1-yl)methyl)naphthalen-2-ol from spectral and DFT computing approaches

    NASA Astrophysics Data System (ADS)

    Jone Pradeepa, S.; Tamilvendan, D.; Susai Boobalan, Maria; Sundaraganesan, N.

    2016-05-01

    An aggregate of experimental and computational study on synthesis, molecular structure, vibrational, electronic, nuclear magnetic resonance spectra, electronic structure, NLO activity and thermochemical characterization has been investigated for 3-((1H-benzo[d]imidazol-1-yl)methyl) naphthalen-2-ol (BDMN). The perspective on structural analysis includes the examination of equilibrium geometry, Natural Bond Orbital analysis (NBO), molecular electrostatic potential (MEP) analysis and frontier molecular orbital calculation. Similarly the following spectral analysis such as vibrational (FT-IR and FT-Raman), electronic (UV-Vis) and NMR (1H and 13C) has been interpreted. The FT-IR, FT-Raman spectrum were recorded in the frequency range of 4000-400 cm-1 and 4000-50 cm-1 respectively. A complete potential energy distribution (PED) was achieved to interpret the normal modes by comparing the experimental and theoretical spectral data. The simulation of NMR spectrum was performed using GIAO strategy. The NLO activity of BDMN has been calibrated using hyperpolarizability. In addition, various thermodynamic entities were predicted against different temperatures. The entire computation was executed using appropriate model chemistries such as B3LYP/Sadlej pVTZ, B3LYP/6-311G(d,p) and PBEPBE (TDDFT)/6-311G(d,p) for the respective properties. The overall hand-in-hand analysis by using both theoretical and experimental calculation on BDMN provides interesting observations and inferences.

  16. Structure, function and evolution of the gas exchangers: comparative perspectives

    PubMed Central

    Maina, JN

    2002-01-01

    Over the evolutionary continuum, animals have faced similar fundamental challenges of acquiring molecular oxygen for aerobic metabolism. Under limitations and constraints imposed by factors such as phylogeny, behaviour, body size and environment, they have responded differently in founding optimal respiratory structures. A quintessence of the aphorism that ‘necessity is the mother of invention’, gas exchangers have been inaugurated through stiff cost–benefit analyses that have evoked transaction of trade-offs and compromises. Cogent structural–functional correlations occur in constructions of gas exchangers: within and between taxa, morphological complexity and respiratory efficiency increase with metabolic capacities and oxygen needs. Highly active, small endotherms have relatively better-refined gas exchangers compared with large, inactive ectotherms. Respiratory structures have developed from the plain cell membrane of the primeval prokaryotic unicells to complex multifunctional ones ofthe modern Metazoa. Regarding the respiratory medium used to extract oxygen from, animal life has had only two choices – water or air – within the biological range of temperature and pressure the only naturally occurring respirable fluids. In rarer cases, certain animalshave adapted to using both media. Gills (evaginated gas exchangers) are the primordial respiratory organs: they are the archetypal water breathing organs. Lungs (invaginated gas exchangers) are the model air breathing organs. Bimodal (transitional) breathers occupy the water–air interface. Presentation and exposure of external (water/air) and internal (haemolymph/blood) respiratory media, features determined by geometric arrangement of the conduits, are important features for gas exchange efficiency: counter-current, cross-current, uniform pool and infinite pool designs have variably developed. PMID:12430953

  17. Redox-dependent 1H NMR spectral features and tertiary structural constraints on the C-terminal region of putidaredoxin.

    PubMed

    Pochapsky, T C; Ratnaswamy, G; Patera, A

    1994-05-31

    Putidaredoxin (Pdx) is a 106-residue Fe2S2 ferredoxin which acts as the physiological reductant and effector of cytochrome P-450cam. Pdx has two accessible oxidation states, Fe+3-Fe+3 (oxidized) and Fe+3-Fe+2 (reduced), and exhibits redox-dependent binding affinities for cytochrome P-450cam, with reduced Pdx binding over 100-fold more tightly than oxidized Pdx to the oxidized cytochrome P-450cam [Hintz, M. J., Mock, D. M., Peterson, L. L., Tuttle, K., & Peterson, J. A. (1982) J. Biol. Chem. 257, 14324-14332]. The analysis of two-dimensional 1H NMR experiments has yielded sequential 1H resonance assignments for the diamagnetic regions of the reduced form of Pdx, which are compared to those of oxidized Pdx, described previously [Ye, X. M., Pochapsky, T. C., & Pochapsky, S. S. (1992) Biochemistry 31, 1961-1968]. Increased unpaired electron-spin density on the metal cluster in reduced relative to oxidized Pdx increases the number of 1H resonances which are broadened by the metal cluster, and the pattern of paramagnetic broadening provides information concerning the placement of the metal cluster within the protein. Two-dimensional exchange experiments on half-reduced samples of Pdx indicate that electron self-exchange is slow on the chemical shift time scale, with a second-order rate constant < or = 66 M-1 s-1 at 290 K. Spectral changes unrelated to increases in unpaired electron-spin density are also observed. The largest changes of this type are observed for features structurally contiguous with the C-terminal region Pro 102-Trp 106. The C-terminal residue Trp 106 has been implicated in binding to cytochrome P-450cam.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:8204576

  18. Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

    NASA Technical Reports Server (NTRS)

    Weisskopf, M.; Hester, J. J.; Tennant, A. F.; Elsner, R. F.; Schulz, N. S.; Marshall, H. L.; Karovska, M.; Nichols, J. S.; Swartz, D. A.; Kolodziejczak, J. J.

    2000-01-01

    The Chandra X-ray Observatory observed the Crab Nebula and Pulsar During orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) read-out by the Advanced CCD Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure, at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the Nebula.

  19. Spectral action with zeta function regularization

    NASA Astrophysics Data System (ADS)

    Kurkov, Maxim A.; Lizzi, Fedele; Sakellariadou, Mairi; Watcharangkool, Apimook

    2015-03-01

    In this paper we propose a novel definition of the bosonic spectral action using zeta function regularization, in order to address the issues of renormalizability and spectral dimensions. We compare the zeta spectral action with the usual (cutoff-based) spectral action and discuss its origin and predictive power, stressing the importance of the issue of the three dimensionful fundamental constants, namely the cosmological constant, the Higgs vacuum expectation value, and the gravitational constant. We emphasize the fundamental role of the neutrino Majorana mass term for the structure of the bosonic action.

  20. Study on the Response Coefficient of Setback Structures Compared to Regular Moment Frame Structures

    SciTech Connect

    Mirghaderi, S. Rasoul; Khafaf, Bardia; Epackachi, Siamak

    2008-07-08

    In design practice of many countries, seismic analysis and proportioning of structures are usually based upon linear elastic analysis due to reduced seismic forces by response coefficient; R. Setback structures are one of the most popular shapes of the constructed buildings. In setback structures, the shape and proportions of the building have a major effect on distribution of earthquake forces as they work their way through the building. On the other hand, geometric configuration has a profound effect on the structural-dynamic response of a building. Therefore, when a building has irregular features, such as asymmetric in height or vertical discontinuity, the traditional assumptions used in development of seismic criteria for regular buildings may not be applicable. Inelastic seismic behavior of these types of structures seems to be quite different from the regular steel moment resisting structures in which the overall ductility is localized at beam-ends.In order to investigate the seismic behavior and estimate the Response Coefficient of those structures, nonlinear static analysis (pushover) are used for three categories of setback structures namely low rise, medium rise and high rise buildings with different setbacks in their height. The Response Coefficient are calculated and compared with those taken from regular type of moment frame structures.

  1. Inactivation of yeast hexokinase by Cibacron Blue 3G-A: spectral, kinetic and structural investigations.

    PubMed Central

    Puri, R N; Roskoski, R

    1994-01-01

    mol of the blue dye bound per mol of hexokinase after complete inactivation. The inactivated enzyme could not be re-activated in the presence of 1 M NaCl. These results suggest that Cibacron Blue 3G-A inactivated hexokinase by an irreversible adduct formation at or near the active-site. Spectral and kinetic studies coupled with an analysis of the 3D representations of model compounds corresponding to the substructures of the blue dye suggest that 1-amino-4-(N-phenylamino)anthraquinone-2-sulphonic acid part of the blue dye may represent the minimum structure of Cibacron Blue 3G-A necessary to bind hexokinase.(ABSTRACT TRUNCATED AT 400 WORDS) Images Figure 2 PMID:8198558

  2. Quantitative Analysis of the Variability in Spectral Characteristics of MgSO4 and Na2SO4 Brine Solutions for Europa Surface Comparative Analysis

    NASA Astrophysics Data System (ADS)

    Williams, J. L.; Gregorchuk, H.; Jamieson, C. S.; Vance, S.; Dalton, J. B., III

    2014-12-01

    Observations by the NIMS instrument (Near Infrared Mapping Spectrometer) on the Galileo orbiting spacecraft indicate the surface of Europa is largely dominated by water ice and frost. The dark terrain of Europa is likely to also have highly hydrated salts such as magnesium and sodium sulfate. Various hydration states of these compounds have previously been investigated and spectrally characterized. However, frozen brine solutions, which could more directly represent the subsurface ocean composition, have been largely neglected in these studies. Where frozen brine salts have been considered, changes in their reflectance spectra have not been well characterized with respect to changes in concentration, temperature and grain size. We present a quantitative comparison of spectral reflectance changes (0.35-10 μm) of magnesium and sodium sulfate brines with respect to changes in concentration (0%, 1%, 10%, and saturated solutions in water), temperature (100K, 175K, and 250K), and grain size (5 μm to 200μm). We have also developed a novel technique to simulate very fine grain brine frost that could represent emplaced material on the surface by ejection from plumes. This plume material could have physical properties and composition unique from other regions, providing spectroscopic evidence that is diagnostic of surface activity. Our analysis has shown that the spectral features of the frozen brines are grain size dependent, most noticeably near 3.0μm. We intend to use this grain size dependent spectral feature as a diagnostic tool for comparative analysis of surface spectra and visual imaging of geological features. The implications of this research will allow for a better understanding and validation of theories regarding geological morphology, more precise linear mixture modeling for the determination of exact surface composition, and improved inputs for precipitation and fractional crystallization models of ocean content and ocean concentrations.

  3. A novel approach to represent and compare RNA secondary structures

    PubMed Central

    Mattei, Eugenio; Ausiello, Gabriele; Ferrè, Fabrizio; Helmer-Citterich, Manuela

    2014-01-01

    Structural information is crucial in ribonucleic acid (RNA) analysis and functional annotation; nevertheless, how to include such structural data is still a debated problem. Dot-bracket notation is the most common and simple representation for RNA secondary structures but its simplicity leads also to ambiguity requiring further processing steps to dissolve. Here we present BEAR (Brand nEw Alphabet for RNA), a new context-aware structural encoding represented by a string of characters. Each character in BEAR encodes for a specific secondary structure element (loop, stem, bulge and internal loop) with specific length. Furthermore, exploiting this informative and yet simple encoding in multiple alignments of related RNAs, we captured how much structural variation is tolerated in RNA families and convert it into transition rates among secondary structure elements. This allowed us to compute a substitution matrix for secondary structure elements called MBR (Matrix of BEAR-encoded RNA secondary structures), of which we tested the ability in aligning RNA secondary structures. We propose BEAR and the MBR as powerful resources for the RNA secondary structure analysis, comparison and classification, motif finding and phylogeny. PMID:24753415

  4. MWIR/LWIR filter based on Liquid-Crystal Fabry-Perot structure for tunable spectral imaging detection

    NASA Astrophysics Data System (ADS)

    Zhang, Huaidong; Muhammad, Afzal; Luo, Jun; Tong, Qing; Lei, Yu; Zhang, Xinyu; Sang, Hongshi; Xie, Changsheng

    2015-03-01

    An electrically tunable medium-wave infrared (MWIR)/long-wave infrared (LWIR) filter based on the key structure of Liquid-Crystal (LC) Fabry-Perot (FP), which works in the wavelength range from 2.5 μm to 12 μm, is designed and fabricated successfully in this paper. According to the optical interference principle of the FP cavity and electrically controlled birefringence of nematic LC molecules, the particular functions including spectral selection and spectral staring and spectral adjustment, can be realized by the developed MWIR/LWIR filter driven and controlled electrically. As to the LC-FP filter, both planar reflective mirrors are shaped by depositing a layer of aluminum (Al) film (∼60 nm) over one side of double-side polished Zinc Selenide (ZnSe) wafer (∼1 mm), and then polyimide (PI) layer with the thickness of ∼100 nm is coated directly on Al film. With typical sandwich architecture, the depth of the cavity with nematic LC molecules sealed in is ∼7.5 μm. To make sure the LC molecules parallel aligned and twist regularly under voltage driving signal applied on Al film, which also acts as electrode, the V-grooves are formed in PI layer with the depth of ∼90 nm and the width of ∼350 nm at average by strong rubbing. The typical transmission spectrum in MWIR&LWIR wavelength range and several spectral images in MWIR wavelength range based on the fabricated LC-FP filter, have been obtained through applying a voltage driving-signal with different root-means-square (RMS) value over the electrodes of LC-FP filter in the selected voltage range from 0VRMS to 19.8VRMS. The testing result demonstrates a prospect of realization smart spectral imaging and further integrating the LC-FP filter with infrared focal plane arrays (FPAs) to achieve the purpose infrared multispectral imaging. The developed MWIR&LWIR LC-FP filters show some obvious advantages such as wide working wavelength range, electrically tunable spectral selection, ultra-compact, low cost, being

  5. Crystal structure and spectral photosensitivity of thermally evaporated ZnxCd1-xSe thin films

    NASA Astrophysics Data System (ADS)

    Nesheva, D.; Aneva, Z.; Scepanovic, M. J.; Levi, Z.; Iordanova, I.; Popovic, Z. V.

    2011-10-01

    Single layers of ZnxCd1-xSe with various compositions (x = 0.39, 0.52, 0.59, 0.69 and 0.8) were prepared by thermal vacuum evaporation. Consecutive deposition of films from ZnSe and CdSe with equivalent thickness of 0.12, 0.25 or 0.37 nm was applied and the composition was varied by alloying ZnSe and CdSe films with different equivalent thicknesses. Single layers from ZnSe were prepared for comparison. X-ray diffraction, Raman scattering and spectral photocurrent measurements were carried out to get information on the film crystallinity and spectral photosensitivity. It was observed that both binary and ternary films are of cubic structure and nanocrystalline. No pure CdSe or ZnSe phases were found in the ZnxCd1-xSe films but the Raman data indicated that Cd-enriched nanosized regions can exist. The Raman scattering and spectral photocurrent results showed that the optical band gap of the ternary films gradually increased with increasing x and achieved a value of around 2.4 eV for the films with x = 0.8.

  6. Mean centering of ratio spectra and concentration augmented classical least squares in a comparative approach for quantitation of spectrally overlapped bands of antihypertensives in formulations

    NASA Astrophysics Data System (ADS)

    Hegazy, Maha Abdel Monem; Fayez, Yasmin Mohammed

    2015-04-01

    Two different methods manipulating spectrophotometric data have been developed, validated and compared. One is capable of removing the signal of any interfering components at the selected wavelength of the component of interest (univariate). The other includes more variables and extracts maximum information to determine the component of interest in the presence of other components (multivariate). The applied methods are smart, simple, accurate, sensitive, precise and capable of determination of spectrally overlapped antihypertensives; hydrochlorothiazide (HCT), irbesartan (IRB) and candesartan (CAN). Mean centering of ratio spectra (MCR) and concentration residual augmented classical least-squares method (CRACLS) were developed and their efficiency was compared. CRACLS is a simple method that is capable of extracting the pure spectral profiles of each component in a mixture. Correlation was calculated between the estimated and pure spectra and was found to be 0.9998, 0.9987 and 0.9992 for HCT, IRB and CAN, respectively. The methods were successfully determined the three components in bulk powder, laboratory-prepared mixtures, and combined dosage forms. The results obtained were compared statistically with each other and to those of the official methods.

  7. Raman and Mid-IR Spectral Analysis of the Atacamite-Structure Hydroxyl/Deuteroxyl Nickel Chlorides Ni2(OH/D)3Cl

    NASA Astrophysics Data System (ADS)

    Liu, Xiao-Dong; Hagihala, Masato; Zheng, Xu-Guang; Meng, Dong-Dong; Guo, Qi-Xin

    2011-08-01

    Vibrational spectra (Raman 4000-95 cm-1 and mid-IR 4000-400 cm-1) of the atacamite-structure Ni2(OH)3Cl, including a rarely reported kind of asymmetric trimetric hydrogen bond, as a member of the geometrically frustrated material series and its deuteride Ni2(OD)3Cl are, to the best of our knowledge, reported for the first time and analyzed at room temperature. Through a comparative study of four spectra according to their crystal structural parameters, we assign OH stretching modes v(OH) in a functional group region (3700-3400 cm-1) and their deformation modes δ(NiOH/D) in the correlation peak region (900-600 cm-1) with the corresponding mode frequency ratios ωv(OD)/ωv(OH)≈73% and ωδ(NiOD)/ωδ(NiOH)≈75%, and further self-consistently suggest NiO and Ni-Cl related modes in the fingerprint region (500-200 cm-1 and 200-0 cm-1, respectively) by use of the unified six-ligand NiO5Cl and NiO4Cl2 frames. This report may contribute to the spectral analysis of other hydroxyl transition-metal halides and to the understanding of the fundamental physics of their exotic magnetic geometrical frustration property from the spectral changes around the corresponding low transition temperatures.

  8. Molecular Structure of Cyclopropyl (Isocyanato) Silane: A Combined Microwave Spectral and Theoretical Study.

    PubMed

    Guirgis, Gamil A; Askarian, Sahand M; Morris, Tamia; Palmer, Michael H; Pate, Brooks H; Seifert, Nathan A

    2015-12-10

    The molecular equilibrium structures of two conformers (cis and gauche) of C3H5-SiH2-NCO have been deduced by a combination of microwave (MW) spectra at natural abundance including data from (13)C and (29,30)Si isotopomers and ab initio calculations. The MW rotational constants (RCs) for the most abundant isotopes are cis: A = 4216.3617(64), B = 1225.76654(91), and C = 1037.31468(77) MHz and gauche: A = 4955.55(79), B = 1094.9276(81), and C = 942.7031(80) MHz. The symmetric quartic centrifugal distortion constants have been evaluated for the cis conformer, using the I(r) representation for CS symmetry. Only partial substitution structures (PSSs) could be derived from the spectra after inclusion of the above isotopic combinations at each center. Using the PSSs, the full structures were determined by ab initio calculation of the equilibrium structures using coupled-cluster singles and doubles with selected triples configuration calculations (CCSD(T)); the two conformers have an energy difference of 228 cm(-1) (cis lower than gauche). The similarity of the calculated and MW RC results confirms the identities of the two compounds. The more interesting cis conformer has bond lengths C2-Si3, 1.9072(73), C2-C9 1.464(22), and C9-C10 1.4944(33) Å and angles Si3-C2-C10 119.4(12)° and C9-C2-C10 57.1(12)°, with similar results for the gauche conformer. The Si3N4C5 angle is wide in the cis conformer (145°) and nearly linear in the gauche conformer (179°). New physical insights into the bonding of cis conformers of this type have led the identification of an attractive force between the relatively crowded cyclopropyl and isocyanato groups in the cis conformation. This is demonstrated by three methods: Comparing electronic charges (both AIMALL and Mulliken analyses) in the pair of conformers shows a relative shift of density between these groups in the cis compound. Comparison of the highest occupied molecular orbitals (HOMOs) shows major mixing of density, exemplified by

  9. Optical properties of narrow-band spectral filter coatings related to layer structure and preparation.

    PubMed

    Gibson, D; Lissberger, P H

    1983-01-15

    The optical properties of thirty-five all-dielectric spectral filter coatings for the visible spectrum have been investigated and correlated with the deposition conditions of the constituent layers of cryolite and zinc sulfide and with the processes which occur when the coatings are exposed to atmosphere. It will be shown that the results of measurements of transmittance and reflectance over the passband wavelengths can be predicted theoretically only if account is taken of absorption in the layers and scattering at the rough boundaries and of changes in the refractive indices of the layers due to water penetration. PMID:18195779

  10. Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Arjunan, V.; Kalaivani, M.; Marchewka, M. K.; Mohan, S.

    2013-04-01

    The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G**, cc-pVDZ and 6-311++G** basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak Osbnd H⋯O and Nsbnd H⋯O hydrogen bonds shows notable vibrational effects.

  11. A novel method to compare protein structures using local descriptors

    PubMed Central

    2011-01-01

    Background Protein structure comparison is one of the most widely performed tasks in bioinformatics. However, currently used methods have problems with the so-called "difficult similarities", including considerable shifts and distortions of structure, sequential swaps and circular permutations. There is a demand for efficient and automated systems capable of overcoming these difficulties, which may lead to the discovery of previously unknown structural relationships. Results We present a novel method for protein structure comparison based on the formalism of local descriptors of protein structure - DEscriptor Defined Alignment (DEDAL). Local similarities identified by pairs of similar descriptors are extended into global structural alignments. We demonstrate the method's capability by aligning structures in difficult benchmark sets: curated alignments in the SISYPHUS database, as well as SISY and RIPC sets, including non-sequential and non-rigid-body alignments. On the most difficult RIPC set of sequence alignment pairs the method achieves an accuracy of 77% (the second best method tested achieves 60% accuracy). Conclusions DEDAL is fast enough to be used in whole proteome applications, and by lowering the threshold of detectable structure similarity it may shed additional light on molecular evolution processes. It is well suited to improving automatic classification of structure domains, helping analyze protein fold space, or to improving protein classification schemes. DEDAL is available online at http://bioexploratorium.pl/EP/DEDAL. PMID:21849047

  12. Electronic structure and spectral properties of paramagnetic point defects in Si3N4

    NASA Astrophysics Data System (ADS)

    Pacchioni, Gianfranco; Erbetta, Davide

    1999-11-01

    The geometric and electronic structure and the optical, vibrational, and magnetic properties of paramagnetic point defects in Si3N4 have been studied by means of ab initio quantum-chemical methods. Using cluster models and gradient-corrected density functional theory or configuration interaction (CI) wave functions, we have studied the N3≡Si• and Si2=N• paramagnetic point defects, also known as K0 and N0 centers, respectively. The computed ground-state properties, in particular the hyperfine coupling constants of N3≡Si• and Si2=N•, the vibrational spectra of the corresponding hydrogenated centers, N3≡Si-H and Si2=N-H, and the valence density of states are correctly described, showing the adequacy of the cluster models used for the study of point defects in silicon nitride. The optical transitions associated with N and K centers have been computed by means of CI calculations. The results are compared with those of the analogous defects in SiO2, the nonbridging oxygen and the E' center, respectively.

  13. Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide - A DFT approach

    NASA Astrophysics Data System (ADS)

    Krishnakumar, V.; Murugeswari, K.; Surumbarkuzhali, N.

    2013-10-01

    The FTIR and FT-Raman spectra of 2-fluoro benzamide (2FBA) have been recorded in the region 4000-400 and 4000-100 cm-1, respectively. The structural analysis, hydrogen bonding, optimized geometry, frequency and intensity of the vibrational bands of 2FBA were obtained by the density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G** basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The 13C NMR spectra have been recorded and 13C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method and their respective linear correlations were obtained. The electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The change in electron density (ED) in the σ* antibonding orbitals and stabilization energies E(2) have been calculated by natural bond (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen-bonded interactions.

  14. Unusual isolation of a hemiaminal product from 4-cyclohexyl-3-thiosemicarbazide and di-2-pyridyl ketone: Structural and spectral investigations

    NASA Astrophysics Data System (ADS)

    Suni, V.; Kurup, M. R. Prathapachandra; Nethaji, Munirathinam

    2005-07-01

    Stable hemiaminal product was isolated as single crystals from the condensation reaction of di-2-pyridyl ketone with 4-cyclohexyl-3-thiosemicarbazide and structurally and spectrochemically characterized. The compound is the first report of a stable hemiaminal product of the condensation reaction of a substituted thiosemicarbazone. Spectral characterization was carried out using IR, UV-vis., 1H NMR, 13C NMR, COSY and HMQC. The compound crystallizes into a triclinic lattice with space group P-1. The molecule reveals a highly strained ZE conformation and a one-dimensional packing is effected by a network of intermolecular hydrogen bonding interactions in the unit cell.

  15. Synthesis, growth, vibrational spectral investigations and structure-property relationship of an organic NLO crystal: 3,4-Dimethoxy chalcone

    NASA Astrophysics Data System (ADS)

    Alen, S.; Sajan, D.; Joseph, Lynnette; Chaitanya, K.; Shettigar, Venkataraya; Jothy, V. Bena

    2015-09-01

    3,4-Dimethoxy chalcone, a nonlinear optical material, was synthesized and noncentro symmetric single crystals were grown in solution by slow evaporation technique. Thermal analysis such as DSC revealed a good thermal stability of 3,4-dimethoxy chalcone. The FT-IR and FT-Raman spectral studies were carried out to investigate the structural properties of the title compound. The molecular orbitals and natural bond analysis of this material were calculated by Density Functional Theory calculations. The second harmonic conversion efficiency was determined using the Kurtz powder technique, which is 8 times that of urea.

  16. Alterations in the infrared spectral signature of avian feathers reflect potential chemical exposure: a pilot study comparing two sites in Pakistan.

    PubMed

    Llabjani, Valon; Malik, Riffat N; Trevisan, Júlio; Hoti, Valmira; Ukpebor, Justina; Shinwari, Zabta K; Moeckel, Claudia; Jones, Kevin C; Shore, Richard F; Martin, Francis L

    2012-11-01

    Chemical contamination of ecosystems is a global issue with evidence that pollutants impact on living organisms in a harmful fashion. Developing sensor approaches that would allow the derivation of biomarkers or signatures of effect in target sentinel organisms and monitor environmental chemical contamination in a high throughput manner is of utmost importance. As biomolecules absorb infrared (IR), signature vibrational spectra related to structure and function can be derived. In light of this, we tested the notion that IR spectra of bird feathers might reflect environmental chemical contaminant exposure patterns. Feathers were collected from monospecific heronries of cattle egret based in two independent locations (Trimu vs. Mailsi) in the Punjab province of Pakistan; these sites were found to differ in their chemical contamination patterns. Feather samples were chemically analyzed for polychlorinated biphenyls, polybrominated diphenyl ethers, organochlorines and heavy metals. Attenuated total reflection Fourier-transform IR (ATR-FTIR) spectroscopy was employed to derive a spectral signature of individual feathers. Resultant IR spectra were then subjected to canonical correspondence analysis (CAA) to determine whether feather spectral signatures correlate to chemical exposure. Additionally, we explored if principal component analysis (PCA) and linear discriminant analysis (LDA) could be applied to distinguish site-specific differences; linear discriminant function (LDF) was also applied to classify sites. The sampled feathers varied in their chemical exposure patterns depending on whether they were sourced from one site associated with heavy metal exposure or the other which suggested high organic pollutant exposures. CCA of chemical and spectral data showed a correlation between spectral signatures and chemical exposure. PCA-LDA readily distinguished feathers from the two different sites. Discriminating alterations were identified and these were associated with

  17. Electronic structure, vibrational spectral and intervening orbital interactions studies of NLO material: Guanidinium 4-nitrobenzoate

    NASA Astrophysics Data System (ADS)

    Sasikala, V.; Sajan, D.; Job Sabu, K.; Arumanayagam, T.; Murugakoothan, P.

    2015-03-01

    Single crystals of guanidinium 4-nitrobenzoate (GPNB) have been grown by slow evaporation method. Grown crystals were characterized by FT-IR, FT-Raman, UV-Vis absorption and UV-Vis transmission spectroscopies. Crystal defects and surface morphology were studied by etching method. Dielectric properties of the crystal such as dielectric constant, dielectric loss and AC electrical conductivity as function of frequency (50 Hz-5 MHz) at two temperatures (35 °C and 100 °C) were measured. The frequency and temperature dependence of dielectric behaviour were investigated. The equilibrium geometry, vibrational spectral analysis, intramolecular charge transfer interactions using NBO method, first order hyperpolarizability, molecular electrostatic potential and frontier molecular orbital analysis for GPNB have been studied using density functional theory at B3LYP/cc-pVTZ level. Vibrational spectral study reveals the presence of moderate and weak Nsbnd H⋯O bonds in GPNB. NBO analysis also confirms the presence of intramolecular Nsbnd H⋯O hydrogen bonding and investigates the stability as well as the intervening orbital interactions. The electronic absorption spectrum of the gas and water phases of GPNB were simulated using time dependent density functional theory and NBO transitions for the three lowest excited states were assigned and studied.

  18. Spectral and polarization structure of field-induced photonic bands in cholesteric liquid crystals

    NASA Astrophysics Data System (ADS)

    Palto, S. P.; Barnik, M. I.; Geivandov, A. R.; Kasyanova, I. V.; Palto, V. S.

    2015-09-01

    Transmission of planar layers of cholesteric liquid crystals is studied in pulsed electric fields perpendicular to the helix axis at normal incidence of both linearly polarized and unpolarized light. Spectral and light polarization properties of the primary photonic band and the field-induced bands up to fourth order of Bragg selective reflection are studied in detail. In our experiments we have achieved an electric field strength several times higher than the theoretical values corresponding to the critical field of full helix unwinding. However, the experiments show that despite the high strength of the electric field applied the helix does not unwind, but strongly deforms, keeping its initial spatial period. Strong helix deformation results in distinct spectral band splitting, as well as very high field-induced selective reflectance that can be applied in lasers and other optoelectronic devices. Peculiarities of inducing and splitting the bands are discussed in terms of the scattering coefficient approach. All observed effects are confirmed by numerical simulations. The simulations also show that liquid crystal surface anchoring is not the factor that prevents the helix unwinding. Thus, the currently acknowledged concept of continuous helix unwinding in the electric field should be reconsidered.

  19. No-reference sharpness assessment of camera-shaken images by analysis of spectral structure.

    PubMed

    Oh, Taegeun; Park, Jincheol; Seshadrinathan, Kalpana; Lee, Sanghoon; Bovik, Alan Conrad

    2014-12-01

    The tremendous explosion of image-, video-, and audio-enabled mobile devices, such as tablets and smart-phones in recent years, has led to an associated dramatic increase in the volume of captured and distributed multimedia content. In particular, the number of digital photographs being captured annually is approaching 100 billion in just the U.S. These pictures are increasingly being acquired by inexperienced, casual users under highly diverse conditions leading to a plethora of distortions, including blur induced by camera shake. In order to be able to automatically detect, correct, or cull images impaired by shake-induced blur, it is necessary to develop distortion models specific to and suitable for assessing the sharpness of camera-shaken images. Toward this goal, we have developed a no-reference framework for automatically predicting the perceptual quality of camera-shaken images based on their spectral statistics. Two kinds of features are defined that capture blur induced by camera shake. One is a directional feature, which measures the variation of the image spectrum across orientations. The second feature captures the shape, area, and orientation of the spectral contours of camera shaken images. We demonstrate the performance of an algorithm derived from these features on new and existing databases of images distorted by camera shake. PMID:25350928

  20. Synthesis, structural, spectral, electrochemical and catalytic properties of VO (IV) complexes containing N, O donors

    NASA Astrophysics Data System (ADS)

    Kanmani Raja, K.; Lekha, L.; Hariharan, R.; Easwaramoorthy, D.; Rajagopal, G.

    2014-10-01

    Complexes of the general formula M (X-DPMP)2 [where, (M = VOIV), DPMP = 2-[(2,6-Diisopropyl-phenylimino)-methyl]-phenol and X = Br, BrCl, Ph] have been synthesized and characterized by IR, electronic, ESR spectral, magnetic and cyclic voltammetry measurements. The newly synthesized Schiff bases act as monobasic bidentate ligand in their complexes. The spectral data indicate that the ligand coordinates through the phenolic oxygen and azomethine nitrogen atoms. The observed parameters, hyperfine splitting constant (A) and Landé splitting energy (g) are found to be in good agreement with the values generally observed for the vanadyl complex with square pyramidal geometry. The cyclic voltammetric redox potentials of VO (IV) complexes suggest the existence of irreversible pairs in acetonitrile. The vanadium complexes were screened for sulfide oxidation studies and VO (C19H21BrON)2 or [VO (Br-DPMP)2] was found to be an efficient catalyst for the oxidation of various sulfides to sulfoxides with PhIO terminal oxidant. Both aryl and alkyl sulfides were selected and converted into sulfoxides in good to excellent yields.

  1. Hybrid Finite Element-Fast Spectral Domain Multilayer Boundary Integral Modeling of Doubly Periodic Structures

    SciTech Connect

    T.F. Eibert; J.L. Volakis; Y.E. Erdemli

    2002-03-03

    Hybrid finite element (FE)--boundary integral (BI) analysis of infinite periodic arrays is extended to include planar multilayered Green's functions. In this manner, a portion of the volumetric dielectric region can be modeled via the finite element method whereas uniform multilayered regions can be modeled using a multilayered Green's function. As such, thick uniform substrates can be modeled without loss of efficiency and accuracy. The multilayered Green's function is analytically computed in the spectral domain and the resulting BI matrix-vector products are evaluated via the fast spectral domain algorithm (FSDA). As a result, the computational cost of the matrix-vector products is kept at O(N). Furthermore, the number of Floquet modes in the expansion are kept very few by placing the BI surfaces within the computational unit cell. Examples of frequency selective surface (FSS) arrays are analyzed with this method to demonstrate the accuracy and capability of the approach. One example involves complicated multilayered substrates above and below an inhomogeneous filter element and the other is an optical ring-slot array on a substrate several hundred wavelengths in thickness. Comparisons with measurements are included.

  2. Electronic structure, vibrational spectral and intervening orbital interactions studies of NLO material: guanidinium 4-nitrobenzoate.

    PubMed

    Sasikala, V; Sajan, D; Sabu, K Job; Arumanayagam, T; Murugakoothan, P

    2015-03-15

    Single crystals of guanidinium 4-nitrobenzoate (GPNB) have been grown by slow evaporation method. Grown crystals were characterized by FT-IR, FT-Raman, UV-Vis absorption and UV-Vis transmission spectroscopies. Crystal defects and surface morphology were studied by etching method. Dielectric properties of the crystal such as dielectric constant, dielectric loss and AC electrical conductivity as function of frequency (50 Hz-5 MHz) at two temperatures (35°C and 100°C) were measured. The frequency and temperature dependence of dielectric behaviour were investigated. The equilibrium geometry, vibrational spectral analysis, intramolecular charge transfer interactions using NBO method, first order hyperpolarizability, molecular electrostatic potential and frontier molecular orbital analysis for GPNB have been studied using density functional theory at B3LYP/cc-pVTZ level. Vibrational spectral study reveals the presence of moderate and weak N-H⋯O bonds in GPNB. NBO analysis also confirms the presence of intramolecular N-H⋯O hydrogen bonding and investigates the stability as well as the intervening orbital interactions. The electronic absorption spectrum of the gas and water phases of GPNB were simulated using time dependent density functional theory and NBO transitions for the three lowest excited states were assigned and studied. PMID:25600681

  3. [Spectral analysis of fiber bragg grating modulated by double long period grating and its application in smart structure monitoring].

    PubMed

    Lu, Ji-Yun; Liang, Da-Kai; Zhang, Xiao-Li; Zhu, Zhu

    2009-12-01

    Spectrum of fiber bragg grating (FBG) sensor modulated by double long period grating (LPFG) is proposed in the paper. Double LPFG consists of two LPFGS whose center wavelengths are the same and reflection spectrum of FBG sensor is located in linear range of double LPFG transmission spectrum. Based on spectral analysis of FBG and double LPFG, reflection spectrum of FBG modulated by double LPFG is obtained and studied by use of band-hider filter characteristics for double LPFG. An FBG sensor is attached on the surface of thin steel beam, which is strained by bending, and the center wavelength of FBG sensor will shift. The spectral peak of FBG sensor modulated by double LPFG is changed correspondingly, and the spectral change will lead to variation in exit light intensity from double LPFG. Experiment demonstrates that the relation of filtering light intensity from double LPFG monitored by optical power meter to center wavelength change of FBG sensor is linear and the minimum strain of material (steel beam) detected by the modulation and demodulation system is 1.05 microepsilon. This solution is used in impact monitoring of optical fibre smart structure, and FBG sensor is applied for impulse response signal monitoring induced by low-velocity impact, when impact pendulum is loaded to carbon fiber-reinforced plastics (CFP). The acquired impact response signal and fast Fourier transform of the signal detected by FBG sensor agree with the measurement results of eddy current displacement meter attached to the FBG sensor. From the results, the present method using FBG sensor is found to be effective for monitoring the impact. The research provides a practical reference in dynamic monitoring of optical fiber smart structure field. PMID:20210187

  4. Quantifying variances in comparative RNA secondary structure prediction

    PubMed Central

    2013-01-01

    Background With the advancement of next-generation sequencing and transcriptomics technologies, regulatory effects involving RNA, in particular RNA structural changes are being detected. These results often rely on RNA secondary structure predictions. However, current approaches to RNA secondary structure modelling produce predictions with a high variance in predictive accuracy, and we have little quantifiable knowledge about the reasons for these variances. Results In this paper we explore a number of factors which can contribute to poor RNA secondary structure prediction quality. We establish a quantified relationship between alignment quality and loss of accuracy. Furthermore, we define two new measures to quantify uncertainty in alignment-based structure predictions. One of the measures improves on the “reliability score” reported by PPfold, and considers alignment uncertainty as well as base-pair probabilities. The other measure considers the information entropy for SCFGs over a space of input alignments. Conclusions Our predictive accuracy improves on the PPfold reliability score. We can successfully characterize many of the underlying reasons for and variances in poor prediction. However, there is still variability unaccounted for, which we therefore suggest comes from the RNA secondary structure predictive model itself. PMID:23634662

  5. Structures and spectral variations of the outer heliosphere in IBEX energetic neutral atom maps.

    PubMed

    Funsten, H O; Allegrini, F; Crew, G B; DeMajistre, R; Frisch, P C; Fuselier, S A; Gruntman, M; Janzen, P; McComas, D J; Möbius, E; Randol, B; Reisenfeld, D B; Roelof, E C; Schwadron, N A

    2009-11-13

    The Interstellar Boundary Explorer (IBEX) has obtained all-sky images of energetic neutral atoms emitted from the heliosheath, located between the solar wind termination shock and the local interstellar medium (LISM). These flux maps reveal distinct nonthermal (0.2 to 6 kilo-electron volts) heliosheath proton populations with spectral signatures ordered predominantly by ecliptic latitude. The maps show a globally distributed population of termination-shock-heated protons and a superimposed ribbonlike feature that forms a circular arc in the sky centered on ecliptic coordinate (longitude lambda, latitude beta) = (221 degrees, 39 degrees), probably near the direction of the LISM magnetic field. Over the IBEX energy range, the ribbon's nonthermal ion pressure multiplied by its radial thickness is in the range of 70 to 100 picodynes per square centimeter AU (AU, astronomical unit), which is significantly larger than the 30 to 60 picodynes per square centimeter AU of the globally distributed population. PMID:19833918

  6. Spectrally-resolved Soft X-ray Observations and the Temperature Structure of the Solar Corona

    NASA Astrophysics Data System (ADS)

    Caspi, Amir; Warren, Harry; McTiernan, James; Woods, Thomas N.

    2015-04-01

    Solar X-ray observations provide important diagnostics of plasma heating and particle acceleration, during solar flares and quiescent periods. How the corona is heated to its ~1-3 MK nominal temperature remains one of the fundamental unanswered questions of solar physics; heating of plasma to tens of MK during solar flares -- particularly to the hottest observed temperatures of up to ~50 MK -- is also still poorly understood. Soft X-ray emission (~0.1-10 keV; or ~0.1-10 nm) is particularly sensitive to hot coronal plasma and serves as a probe of the thermal processes driving coronal plasma heating. Spectrally- and temporally-resolved measurements are crucial for understanding these energetic processes, but there have historically been very few such observations. We present new solar soft X-ray spectra from the Amptek X123-SDD, measuring quiescent solar X-ray emission from ~0.5 to ~30 keV with ~0.15 keV FWHM resolution from two SDO/EVE calibration sounding rocket underflights in 2012 and 2013. Combined with observations from RHESSI, GOES/XRS, SDO/EVE, and SDO/AIA, the temperature distribution derived from these data suggest significant hot (5-10 MK) emission from active regions, and the 2013 spectra suggest a low-FIP enhancement of only ~1.6 relative to the photosphere, 40% of the usually-observed value from quiescent coronal plasma. We explore the implications of these findings on coronal heating. We discuss future missions for spectrally-resolved soft X-ray observations using the X123-SDD, including the upcoming MinXSS 3U CubeSat using the X123-SDD and scheduled for deployment in mid-2015, and the CubIXSS 6U CubeSat mission concept.

  7. Platform to investigate aqueous outflow system structure and pressure-dependent motion using high-resolution spectral domain optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Hariri, Sepideh; Johnstone, Murray; Jiang, Yi; Padilla, Steven; Zhou, Zhehai; Reif, Roberto; Wang, Ruikang K.

    2014-10-01

    The aqueous outflow system (AOS) is responsible for maintaining normal intraocular pressure (IOP) in the eye. Structures of the AOS have an active role in regulating IOP in healthy eyes and these structures become abnormal in the eyes with glaucoma. We describe a newly developed system platform to obtain high-resolution images of the AOS structures. By incorporating spectral domain optical coherence tomography (SD-OCT), the platform allows us to systematically control, image, and quantitate the responses of AOS tissue to pressure with a millisecond resolution of pulsed flow. We use SD-OCT to image radial limbal segments from the surface of the trabecular meshwork (TM) with a spatial resolution of ˜5 μm in ex vivo nonhuman primate eyes. We carefully insert a cannula into Schlemm's canal (SC) to control both pressures and flow rates. The experimental results demonstrate the capability of the platform to visualize the unprecedented details of AOS tissue components comparable to that delivered by scanning electron microscopy, as well as to delineate the complex pressure-dependent relationships among the TM, structures within the SC, and collector channel ostia. The described technique provides a new means to characterize the anatomic and pressure-dependent relationships of SC structures, particularly the active motion of collagenous elements at collector channel ostia; such relationships have not previously been amenable to study. Experimental findings suggest that continuing improvements in the OCT imaging of the AOS may provide both insights into the glaucoma enigma and improvements in its management.

  8. Synthesis, crystal structure, vibrational spectral and density functional studies of 4-(1,3-dioxoisoindolin-2-yl)antipyrine

    NASA Astrophysics Data System (ADS)

    Yu, Zongxue; Sun, Gang; Liu, Zengwei; Yu, Cheng; Huang, Changliang; Sun, Yuxi

    2012-12-01

    The 4-(1,3-dioxoisoindolin-2-yl)antipyrine, C19H15N3O3, was synthesized by the condensation reaction of 4-aminoantipyrine and phthalic anhydride in ethanol solution using triethylamine as catalyst, and characterized by X-ray diffraction and spectral techniques. The experimental spectral bands were structurally assigned with the theoretical calculation, and the thermodynamic properties of the studied compound were obtained from the theoretically calculated frequencies. The linear polarizability (α0) and first hyperpolarizabilities (β0) calculated at B3LYP/6-31G(d) level are of 33.6921 Å3 and 2.7835 × 10-30 cm5/esu, respectively. The NBO analysis reveals that the studied molecule presents a structural characteristic of long-range electron-transfer with the energy gap of ⩾3.639 eV. The frontier molecular orbitals are responsible for the electron polarization and long-range electron-transfer properties. The results indicate that the compound might be an excellent candidate of photo-responsive materials.

  9. Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

    NASA Astrophysics Data System (ADS)

    Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C.; Giles, Carlos

    2016-06-01

    X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114]+ and [N1444]+ proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444]+ as to [N1114]+ because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114]+ cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

  10. Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure.

    PubMed

    Lima, Thamires A; Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C; Giles, Carlos

    2016-06-14

    X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114](+) and [N1444](+) proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444](+) as to [N1114](+) because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114](+) cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids. PMID:27306015

  11. Structural evolution of the one-dimensional spectral function from the low- to the high-energy limit

    NASA Astrophysics Data System (ADS)

    Maebashi, Hideaki; Takada, Yasutami

    2014-05-01

    By exactly analyzing the spin-1/2 Luttinger liquid (LL) and numerically solving a model of a mobile impurity electron in the LL, we obtain the one-electron spectral function A (p,ω) in a one-dimensional metal in an entire range of p at zero temperature. For |p| near the Fermi point pF, A (p,ω) is featured by two prominent peaks of spinon and (anti)holon representing spin-charge separation, but we also find an additional cusp structure between them. For |p|≫pF, this structure evolves as a main peak in A (p,ω) by swallowing the antiholon mode and its dispersion relation approaches that of a free electron, implying the existence of an electron excitation in the whole region, but not quite a quasiparticle in the Fermi liquid due to ever existing power-law decay of the excitation.

  12. In vivo early retinal structural alterations following laser photocoagulation using three-dimensional spectral domain optical coherence tomography.

    PubMed

    Saxena, Sandeep; Mishra, Nibha; Ruia, Surabhi; Akduman, Levent

    2016-01-01

    To study the retinal structural alterations and surface topography of retinal pigment epithelium (RPE) immediately following laser photocoagulation up to day 7. Cross-sectional retinal imaging and RPE segmentation maps on spectral domain optical coherence tomography were obtained immediately at hour 1, day 1, day 4 and day 7 following 532 nm neodymium:YAG laser photocoagulation in a 56-year-old male patient for branch retinal vein occlusion. Immediately postlaser, loss of reflectivity of all the retinal layers was observed. At hour 1, hyper-reflectivity of outer retinal layers was observed with increase in hyporeflective spaces by day 1. Immediately postlaser, pitting of the RPE was observed on surface topography which regressed at day 1. On day 4, smooth RPE surface topography was observed with the occurrence of small elevated areas on day 7. The present report provides an insight into the in vivo changes in the retinal structure and RPE surface topography after laser photocoagulation. PMID:27402655

  13. Synchrotron Infrared Spectroscopy with Multivariate Spectral Analyses Potentially Facilitates the Classification of Inherent Structures of Feed-Type of Sorghum

    SciTech Connect

    Yu Peiqiang; Damiran, Daalkhaijav; Liu Dasen

    2010-02-03

    The objective of this study was to investigate the inherent structural-chemical features of Chinese feed-type sorghum seed using synchrotron-radiation Fourier transform infrared microspectroscopy (SRFTIRM) with two multivariate molecular spectral analysis techniques: Agglomerative Hierarchical cluster (AHCA) and principal component analyses (PCA). The results show that by application of these two multivariate techniques with the infrared spectroscopy of the SRFTIRM, it makes possible to discriminate and classify the inherent molecular structural features among the different layers of sorghum with a great efficiency. With the SRFTIRM, images of the molecular chemistry of sorghum could be generated at an ultra-spatial resolution. The features of nutrient matrix and nutrient make-up and interactions could be revealed.

  14. How do disordered regions achieve comparable functions to structured domains?

    PubMed Central

    Latysheva, Natasha S; Flock, Tilman; Weatheritt, Robert J; Chavali, Sreenivas; Babu, M Madan

    2015-01-01

    The traditional structure to function paradigm conceives of a protein's function as emerging from its structure. In recent years, it has been established that unstructured, intrinsically disordered regions (IDRs) in proteins are equally crucial elements for protein function, regulation and homeostasis. In this review, we provide a brief overview of how IDRs can perform similar functions to structured proteins, focusing especially on the formation of protein complexes and assemblies and the mediation of regulated conformational changes. In addition to highlighting instances of such functional equivalence, we explain how differences in the biological and physicochemical properties of IDRs allow them to expand the functional and regulatory repertoire of proteins. We also discuss studies that provide insights into how mutations within functional regions of IDRs can lead to human diseases. PMID:25752799

  15. Comparative study of novel versus conventional two-wavelength spectrophotometric methods for analysis of spectrally overlapping binary mixture

    NASA Astrophysics Data System (ADS)

    Lotfy, Hayam M.; Hegazy, Maha A.; Rezk, Mamdouh R.; Omran, Yasmin Rostom

    2015-09-01

    Smart spectrophotometric methods have been applied and validated for the simultaneous determination of a binary mixture of chloramphenicol (CPL) and prednisolone acetate (PA) without preliminary separation. Two novel methods have been developed; the first method depends upon advanced absorbance subtraction (AAS), while the other method relies on advanced amplitude modulation (AAM); in addition to the well established dual wavelength (DW), ratio difference (RD) and constant center coupled with spectrum subtraction (CC-SS) methods. Accuracy, precision and linearity ranges of these methods were determined. Moreover, selectivity was assessed by analyzing synthetic mixtures of both drugs. The proposed methods were successfully applied to the assay of drugs in their pharmaceutical formulations. No interference was observed from common additives and the validity of the methods was tested. The obtained results have been statistically compared to that of official spectrophotometric methods to give a conclusion that there is no significant difference between the proposed methods and the official ones with respect to accuracy and precision.

  16. The HIFI spectral survey of AFGL 2591 (CHESS). III. Chemical structure of the protostellar envelope

    NASA Astrophysics Data System (ADS)

    Kaźmierczak-Barthel, M.; Semenov, D. A.; van der Tak, F. F. S.; Chavarría, L.; van der Wiel, M. H. D.

    2015-02-01

    Aims: The aim of this work is to understand the richness of chemical species observed in the isolated high-mass envelope of AFGL 2591, a prototypical object for studying massive star formation. Methods: Based on HIFI and JCMT data, the molecular abundances of species found in the protostellar envelope of AFGL 2591 were derived with a Monte Carlo radiative transfer code (Ratran), assuming a mixture of constant and 1D stepwise radial profiles for abundance distributions. The reconstructed 1D abundances were compared with the results of the time-dependent gas-grain chemical modeling, using the best-fit 1D power-law density structure. The chemical simulations were performed considering ages of 1-5 × 104 years, cosmic ray ionization rates of 5-500 × 10-17 s-1, uniformly-sized 0.1-1 μm dust grains, a dust/gas ratio of 1%, and several sets of initial molecular abundances with C/O < 1 and >1. The most important model parameters varied one by one in the simulations are age, cosmic ray ionization rate, external UV intensity, and grain size. Results: Constant abundance models give good fits to the data for CO, CN, CS, HCO+, H2CO, N2H+, CCH, NO, OCS, OH, H2CS, O, C, C+, and CH. Models with an abundance jump at 100 K give good fits to the data for NH3, SO, SO2, H2S, H2O, HCl, and CH3OH. For HCN and HNC, the best models have an abundance jump at 230 K. The time-dependent chemical model can accurately explain abundance profiles of 15 out of these 24 species. The jump-like radial profiles for key species like HCO+, NH3, and H2O are consistent with the outcome of the time-dependent chemical modeling. The best-fit model has a chemical age of ~10-50 kyr, a solar C/O ratio of 0.44, and a cosmic-ray ionization rate of ~5 × 10-17 s-1. The grain properties and the intensity of the external UV field do not strongly affect the chemical structure of the AFGL 2591 envelope, whereas its chemical age, the cosmic-ray ionization rate, and the initial abundances play an important role

  17. Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

    NASA Astrophysics Data System (ADS)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-10-01

    An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

  18. An Adaptive Spectrally Weighted Structure Tensor Applied to Tensor Anisotropic Nonlinear Diffusion for Hyperspectral Images

    ERIC Educational Resources Information Center

    Marin Quintero, Maider J.

    2013-01-01

    The structure tensor for vector valued images is most often defined as the average of the scalar structure tensors in each band. The problem with this definition is the assumption that all bands provide the same amount of edge information giving them the same weights. As a result non-edge pixels can be reinforced and edges can be weakened…

  19. Comparative Effectiveness of Contextual and Structural Method of Teaching Vocabulary

    ERIC Educational Resources Information Center

    Behlol, Malik; Kaini, Mohammad Munir

    2011-01-01

    The study was conducted to find out effectiveness of contextual an, structural method of teaching vocabulary in English at secondary level. It was an experimental study in which the pretest posttest design was used. The population of the study was the students of secondary classes studying in Government secondary schools of Rawalpindi District.…

  20. The Structure of Women's Employment in Comparative Perspective

    ERIC Educational Resources Information Center

    Pettit, Becky; Hook, Jennifer Lynn

    2005-01-01

    In this paper we analyze social survey data from 19 countries using multi-level modeling methods in an effort to synthesize structural and institutional accounts for variation in women's employment. Observed demographic characteristics show much consistency in their relationship to women's employment across countries, yet there is significant…

  1. Comparative structural biology of eubacterial and archaeal oligosaccharyltransferases.

    PubMed

    Maita, Nobuo; Nyirenda, James; Igura, Mayumi; Kamishikiryo, Jun; Kohda, Daisuke

    2010-02-12

    Oligosaccharyltransferase (OST) catalyzes the transfer of an oligosaccharide from a lipid donor to an asparagine residue in nascent polypeptide chains. In the bacterium Campylobacter jejuni, a single-subunit membrane protein, PglB, catalyzes N-glycosylation. We report the 2.8 A resolution crystal structure of the C-terminal globular domain of PglB and its comparison with the previously determined structure from the archaeon Pyrococcus AglB. The two distantly related oligosaccharyltransferases share unexpected structural similarity beyond that expected from the sequence comparison. The common architecture of the putative catalytic sites revealed a new catalytic motif in PglB. Site-directed mutagenesis analyses confirmed the contribution of this motif to the catalytic function. Bacterial PglB and archaeal AglB constitute a protein family of the catalytic subunit of OST along with STT3 from eukaryotes. A structure-aided multiple sequence alignment of the STT3/PglB/AglB protein family revealed three types of OST catalytic centers. This novel classification will provide a useful framework for understanding the enzymatic properties of the OST enzymes from Eukarya, Archaea, and Bacteria. PMID:20007322

  2. Comparative static curing versus dynamic curing on tablet coating structures.

    PubMed

    Gendre, Claire; Genty, Muriel; Fayard, Barbara; Tfayli, Ali; Boiret, Mathieu; Lecoq, Olivier; Baron, Michel; Chaminade, Pierre; Péan, Jean Manuel

    2013-09-10

    Curing is generally required to stabilize film coating from aqueous polymer dispersion. This post-coating drying step is traditionally carried out in static conditions, requiring the transfer of solid dosage forms to an oven. But, curing operation performed directly inside the coating equipment stands for an attractive industrial application. Recently, the use of various advanced physico-chemical characterization techniques i.e., X-ray micro-computed tomography, vibrational spectroscopies (near infrared and Raman) and X-ray microdiffraction, allowed new insights into the film-coating structures of dynamically cured tablets. Dynamic curing end-point was efficiently determined after 4h. The aim of the present work was to elucidate the influence of curing conditions on film-coating structures. Results demonstrated that 24h of static curing and 4h of dynamic curing, both performed at 60°C and ambient relative humidity, led to similar coating layers in terms of drug release properties, porosity, water content, structural rearrangement of polymer chains and crystalline distribution. Furthermore, X-ray microdiffraction measurements pointed out different crystalline coating compositions depending on sample storage time. An aging mechanism might have occur during storage, resulting in the crystallization and the upward migration of cetyl alcohol, coupled to the downward migration of crystalline sodium lauryl sulfate within the coating layer. Interestingly, this new study clearly provided further knowledge into film-coating structures after a curing step and confirmed that curing operation could be performed in dynamic conditions. PMID:23792043

  3. Structural and Social Psychological Correlates of Prisonization: A Comparative Analysis.

    ERIC Educational Resources Information Center

    Thomas, Charles W.; And Others

    This study considers some aspects of "prisonization," or the process by which inmates adapt to confinement. Specifically, it further examines two ideas suggested by earlier studies. One is the belief that the structural characteristics of many prisons promote rather than inhibit assimilation into an inmate normative system that is opposed to the…

  4. Comparing robust and physics-based sea surface temperature retrievals for high resolution, multi-spectral thermal sensors using one or multiple looks

    SciTech Connect

    Borel, C.C.; Clodius, W.B.; Szymanski, J.J.; Theiler, J.P.

    1999-04-04

    With the advent of multi-spectral thermal imagers such as EOS's ASTER high spatial resolution thermal imagery of the Earth's surface will soon be a reality. Previous high resolution sensors such as Landsat 5 had only one spectral channel in the thermal infrared and its utility to determine absolute sea surface temperatures was limited to 6-8 K for water warmer than 25 deg C. This inaccuracy resulted from insufficient knowledge of the atmospheric temperature and water vapor, inaccurate sensor calibration, and cooling effects of thin high cirrus clouds. The authors will present two studies of algorithms and compare their performance. The first algorithm they call robust since it retrieves sea surface temperatures accurately over a fairly wide range of atmospheric conditions using linear combinations of nadir and off-nadir brightness temperatures. The second they call physics-based because it relies on physics-based models of the atmosphere. It attempts to come up with a unique sea surface temperature which fits one set of atmospheric parameters.

  5. Importance of cross-correlated relaxation in the spectra of simple organofluorine compounds: Spectral complexity of A3B3X spin systems compared to ABX spin systems

    NASA Astrophysics Data System (ADS)

    Alemany, Lawrence B.; Malloy, Thomas B.; Nunes, Megan M.; Zaibaq, Nicholas G.

    2012-09-01

    In a continuation of our initial investigation of the complex 13C and 19F spectra exhibited by two simple organofluorine compounds, additional organofluorine compounds expected to exhibit a wide range of spectral complexity were studied. Spectral simulations are critical for analyzing the more complex spin systems, in particular, A3B3X and A6B3X. Cross-correlated relaxation is commonly observed; examples of 13Csbnd 19F cross-correlated relaxation are shown with the signals for each nucleus exhibiting unequal relaxation rates. Higher order effects are particularly noticeable in the spectra of perfluoro-t-butyl alcohol because of a large 4JFF value in the (13CF3)(12CF3)212COH isotopomer. The many additional transitions in an A3B3X spin system compared to an ABX spin system result in much more complex 19F (A3 and B3) and 13C (X) spectra, even though only three types of nuclei are involved in each spin system. The corresponding protio compounds typically constitute a much simpler A3M3X spin system because the long-range nJHH coupling (n ⩾ 4) is much smaller than the corresponding long-range nJFF coupling. Spectra previously published for ethane-1-13C (A3B3X) and hexafluoroethane-1-13C (A3M3X) are notable exceptions and are discussed.

  6. Prenatal diagnosis of a partial trisomy 13q (q14-->qter): phenotype, cytogenetics and molecular characterization by spectral karyotyping and array comparative genomic hybridization.

    PubMed

    Machado, I N; Heinrich, J K; Campanhol, C; Rodrigues-Peres, R M; Oliveira, F M; Barini, R

    2010-01-01

    Partial trisomy 13q is an uncommon chromosomal abnormality with variable phenotypic expression. We report prenatal diagnosis of partial trisomy 13q in a fetus with partial agenesis of the cerebellar vermis, partial agenesis of the corpus callosum, hydrops and polyhydramnios. G-banding karyotyping, spectral karyotyping and array comparative genomic hybridization (aCGH) analysis of fetal blood were performed. Cytogenetic analysis of fetal blood displayed 46,XX,add(4)(q28). The parental karyotypes were normal. A girl was delivered at 34 weeks gestation; she died within 2 h. Autopsy confirmed all the prenatal findings and also showed agenesis of the diaphragm. Spectral karyotyping identified the additional material's origin as chromosome 13. aCGH was carried out and showed amplification of distal regions of the long arm of chromosome 13 from region 13q14 to qter. This is the first report of a fetus with molecular characterization of a partial trisomy 13q (q14-->qter), present as a de novo unbalanced translocation at chromosome 4q. This case demonstrates the usefulness of molecular characterization of malformed fetuses for prenatal diagnosis and counseling. PMID:20391329

  7. Comparative study of novel versus conventional two-wavelength spectrophotometric methods for analysis of spectrally overlapping binary mixture.

    PubMed

    Lotfy, Hayam M; Hegazy, Maha A; Rezk, Mamdouh R; Omran, Yasmin Rostom

    2015-09-01

    Smart spectrophotometric methods have been applied and validated for the simultaneous determination of a binary mixture of chloramphenicol (CPL) and prednisolone acetate (PA) without preliminary separation. Two novel methods have been developed; the first method depends upon advanced absorbance subtraction (AAS), while the other method relies on advanced amplitude modulation (AAM); in addition to the well established dual wavelength (DW), ratio difference (RD) and constant center coupled with spectrum subtraction (CC-SS) methods. Accuracy, precision and linearity ranges of these methods were determined. Moreover, selectivity was assessed by analyzing synthetic mixtures of both drugs. The proposed methods were successfully applied to the assay of drugs in their pharmaceutical formulations. No interference was observed from common additives and the validity of the methods was tested. The obtained results have been statistically compared to that of official spectrophotometric methods to give a conclusion that there is no significant difference between the proposed methods and the official ones with respect to accuracy and precision. PMID:25909908

  8. Exponents of the spectral functions and dynamical structure factor of the 1D Lieb-Liniger Bose gas

    NASA Astrophysics Data System (ADS)

    Carmelo, J. M. P.; Sacramento, P. D.

    2016-06-01

    We study the (k , ω) -plane finite-energy line shape of the zero-temperature one-boson removal spectral function (ω < 0) , one-boson addition spectral function (ω > 0) , and charge dynamical structure factor (ω > 0) of the 1D Lieb-Liniger Bose gas with repulsive boson interaction c > 0. Our analysis of the problem focuses on the line shape at finite excitation energies in the vicinity of these functions spectrum upper (ω < 0) or lower (ω > 0) threshold. Specifically, we derive the exact momentum, interaction, and density dependences of the exponents controlling such a line shape in each of the N = 1 , 2 , 3 , … momentum subdomains k ∈ [(N - 1) 2 πn , N 2 πn ] . Here n = N / L is the boson density, N the boson number, and L the system length. In the thermodynamic limit considered in our study nearly all spectral weight of the dynamical correlation functions is for large values of n / c contained in the N = 1 momentum subdomain k ∈ [ 0 , 2 πn ] . As n / c decreases a small fraction of that weight is transferred to the remaining set of N = 2 , 3 , 4 , … momentum subdomains, particularly to the N = 2 subdomain. In the case of the momentum subdomain k ∈ [ 0 , 2 πn ] , our exact results agree with those of previous studies. For that subdomain the above exponents are plotted as a function of the momentum for several n / c values. Our derivation of the line shapes of the three dynamical correlation functions relies on the use of a simplified form of the pseudofermion dynamical theory of the fermionic 1D Hubbard model suitably modified in this paper for the 1D Bose gas.

  9. Comparability of red/near-infrared reflectance and NDVI based on the spectral response function between MODIS and 30 other satellite sensors using rice canopy spectra.

    PubMed

    Huang, Weijiao; Huang, Jingfeng; Wang, Xiuzhen; Wang, Fumin; Shi, Jingjing

    2013-01-01

    Long-term monitoring of regional and global environment changes often depends on the combined use of multi-source sensor data. The most widely used vegetation index is the normalized difference vegetation index (NDVI), which is a function of the red and near-infrared (NIR) spectral bands. The reflectance and NDVI data sets derived from different satellite sensor systems will not be directly comparable due to different spectral response functions (SRF), which has been recognized as one of the most important sources of uncertainty in the multi-sensor data analysis. This study quantified the influence of SRFs on the red and NIR reflectances and NDVI derived from 31 Earth observation satellite sensors. For this purpose, spectroradiometric measurements were performed for paddy rice grown under varied nitrogen levels and at different growth stages. The rice canopy reflectances were convoluted with the spectral response functions of various satellite instruments to simulate sensor-specific reflectances in the red and NIR channels. NDVI values were then calculated using the simulated red and NIR reflectances. The results showed that as compared to the Terra MODIS, the mean relative percentage difference (RPD) ranged from -12.67% to 36.30% for the red reflectance, -8.52% to -0.23% for the NIR reflectance, and -9.32% to 3.10% for the NDVI. The mean absolute percentage difference (APD) compared to the Terra MODIS ranged from 1.28% to 36.30% for the red reflectance, 0.84% to 8.71% for the NIR reflectance, and 0.59% to 9.32% for the NDVI. The lowest APD between MODIS and the other 30 satellite sensors was observed for Landsat5 TM for the red reflectance, CBERS02B CCD for the NIR reflectance and Landsat4 TM for the NDVI. In addition, the largest APD between MODIS and the other 30 satellite sensors was observed for IKONOS for the red reflectance, AVHRR1 onboard NOAA8 for the NIR reflectance and IKONOS for the NDVI. The results also indicated that AVHRRs onboard NOAA7-17 showed

  10. Comparability of Red/Near-Infrared Reflectance and NDVI Based on the Spectral Response Function between MODIS and 30 Other Satellite Sensors Using Rice Canopy Spectra

    PubMed Central

    Huang, Weijiao; Huang, Jingfeng; Wang, Xiuzhen; Wang, Fumin; Shi, Jingjing

    2013-01-01

    Long-term monitoring of regional and global environment changes often depends on the combined use of multi-source sensor data. The most widely used vegetation index is the normalized difference vegetation index (NDVI), which is a function of the red and near-infrared (NIR) spectral bands. The reflectance and NDVI data sets derived from different satellite sensor systems will not be directly comparable due to different spectral response functions (SRF), which has been recognized as one of the most important sources of uncertainty in the multi-sensor data analysis. This study quantified the influence of SRFs on the red and NIR reflectances and NDVI derived from 31 Earth observation satellite sensors. For this purpose, spectroradiometric measurements were performed for paddy rice grown under varied nitrogen levels and at different growth stages. The rice canopy reflectances were convoluted with the spectral response functions of various satellite instruments to simulate sensor-specific reflectances in the red and NIR channels. NDVI values were then calculated using the simulated red and NIR reflectances. The results showed that as compared to the Terra MODIS, the mean relative percentage difference (RPD) ranged from −12.67% to 36.30% for the red reflectance, −8.52% to −0.23% for the NIR reflectance, and −9.32% to 3.10% for the NDVI. The mean absolute percentage difference (APD) compared to the Terra MODIS ranged from 1.28% to 36.30% for the red reflectance, 0.84% to 8.71% for the NIR reflectance, and 0.59% to 9.32% for the NDVI. The lowest APD between MODIS and the other 30 satellite sensors was observed for Landsat5 TM for the red reflectance, CBERS02B CCD for the NIR reflectance and Landsat4 TM for the NDVI. In addition, the largest APD between MODIS and the other 30 satellite sensors was observed for IKONOS for the red reflectance, AVHRR1 onboard NOAA8 for the NIR reflectance and IKONOS for the NDVI. The results also indicated that AVHRRs onboard NOAA7

  11. Fabrication and properties of metalo-dielectric photonic crystal structures for infrared spectral region.

    PubMed

    Mizeikis, Vygantas; Juodkazis, Saulius; Tarozaite, Rima; Juodkazyte, Jurga; Juodkazis, Kestutis; Misawa, Hiroaki

    2007-06-25

    We report structural and optical properties of three-dimensional periodic metallic woodpile structures obtained by direct laser writing in dielectric photoresist SU-8 and subsequent electroless coating by a thin Ni film. Signatures of photonic stop gaps were observed in optical reflection spectra of the structures at infrared wavelengths. This study demonstrates that the combination of DLW and chemical infiltration of metals is attractive as a simple and cost-efficient method for the fabrication of metalo-dielectric photonic crystals. PMID:19547177

  12. Multidimensional spectral load balancing

    SciTech Connect

    Hendrickson, B.; Leland, R.

    1993-01-01

    We describe an algorithm for the static load balancing of scientific computations that generalizes and improves upon spectral bisection. Through a novel use of multiple eigenvectors, our new spectral algorithm can divide a computation into 4 or 8 pieces at once. These multidimensional spectral partitioning algorithms generate balanced partitions that have lower communication overhead and are less expensive to compute than those produced by spectral bisection. In addition, they automatically work to minimize message contention on a hypercube or mesh architecture. These spectral partitions are further improved by a multidimensional generalization of the Kernighan-Lin graph partitioning algorithm. Results on several computational grids are given and compared with other popular methods.

  13. Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms

    NASA Astrophysics Data System (ADS)

    Shin, Ilgyou; Park, Mina; Min, Seung Kyu; Lee, Eun Cheol; Suh, Seung Bum; Kim, Kwang S.

    2006-12-01

    The two dimensional (2D) to three dimensional (3D) transition for the protonated water cluster has been controversial, in particular, for H+(H2O)7. For H+(H2O)7 the 3D structure is predicted to be lower in energy than the 2D structure at most levels of theory without zero-point energy (ZPE) correction. On the other hand, with ZPE correction it is predicted to be either 2D or 3D depending on the calculational levels. Although the ZPE correction favors the 3D structure at the level of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using the aug-cc-pVDZ basis set, the result based on the anharmonic zero-point vibrational energy correction favors the 2D structure. Therefore, the authors investigated the energies based on the complete basis set limit scheme (which we devised in an unbiased way) at the resolution of the identity approximation Møller-Plesset second order perturbation theory and CCSD(T) levels, and found that the 2D structure has the lowest energy for H+(H2O)7 [though nearly isoenergetic to the 3D structure for D+(D2O)7]. This structure has the Zundel-type configuration, but it shows the quantum probabilistic distribution including some of the Eigen-type configuration. The vibrational spectra of MP2/aug-cc-pVDZ calculations and Car-Parrinello molecular dynamics simulations, taking into account the thermal and dynamic effects, show that the 2D Zundel-type form is in good agreement with experiments.

  14. Comparative Evaluation of Different Optimization Algorithms for Structural Design Applications

    NASA Technical Reports Server (NTRS)

    Patnaik, Surya N.; Coroneos, Rula M.; Guptill, James D.; Hopkins, Dale A.

    1996-01-01

    Non-linear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Centre, a project was initiated to assess the performance of eight different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using the eight different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems, however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with Sequential Unconstrained Minimizations Technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.

  15. Geometries, Electronic Structures, And Spectral Properties Of Some Metal Free Phthalonitrile Derivatives For Enhancement Of The Dye Sensitized Solar Cells

    SciTech Connect

    Anbarasan, P. M.

    2010-08-06

    .80628, 5.60646, 7.7979 and 1.86216 (in a.u.), respectively. The frequencies of strongest IR absorption for 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are 1614 cm{sup -1}, 290 cm{sup -1}, 387 cm{sup -1} and 846 cm{sup -1} and the frequencies of strongest Raman activity for 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are 2345 cm{sup -1}, 2338 cm{sup -1},2329 cm{sup -1}, 2337cm{sup -1}, respectively. The electronic absorption spectral features in visible and near-UV region were assigned based on the qualitative agreement to TDDFT calculations. The absorptions are all ascribed to {pi}{yields}{pi}* transition. The three excited states with the lowest excited energies of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are photoinduced electron transfer processes that contributes sensitization of photo-to-current conversion processes. The interfacial electron transfer between semiconductor TiO{sub 2} electrode and dye sensitizer 3, 4- Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is electron injection process from excited dyes as donor to the semiconductor conduction band. Based on the comparative analysis of geometries, electronic structures, and spectrum properties between 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile the role of amide and methyl groups in phthalonitrile is as follows: it enlarged the distance between electron donor group and semiconductor surface, and decreased the timescale of the electron injection rate, resulted in giving lower conversion efficiency. This indicates that the choice of the appropriate conjugate bridge in dye sensitizer is very important to enhance the performance of DSSC.

  16. Univariate and multivariate molecular spectral analyses of lipid related molecular structural components in relation to nutrient profile in feed and food mixtures

    NASA Astrophysics Data System (ADS)

    Abeysekara, Saman; Damiran, Daalkhaijav; Yu, Peiqiang

    2013-02-01

    The objectives of this study were (i) to determine lipid related molecular structures components (functional groups) in feed combination of cereal grain (barley, Hordeum vulgare) and wheat (Triticum aestivum) based dried distillers grain solubles (wheat DDGSs) from bioethanol processing at five different combination ratios using univariate and multivariate molecular spectral analyses with infrared Fourier transform molecular spectroscopy, and (ii) to correlate lipid-related molecular-functional structure spectral profile to nutrient profiles. The spectral intensity of (i) CH3 asymmetric, CH2 asymmetric, CH3 symmetric and CH2 symmetric groups, (ii) unsaturation (Cdbnd C) group, and (iii) carbonyl ester (Cdbnd O) group were determined. Spectral differences of functional groups were detected by hierarchical cluster analysis (HCA) and principal components analysis (PCA). The results showed that the combination treatments significantly inflicted modifications (P < 0.05) in nutrient profile and lipid related molecular spectral intensity (CH2 asymmetric stretching peak height, CH2 symmetric stretching peak height, ratio of CH2 to CH3 symmetric stretching peak intensity, and carbonyl peak area). Ratio of CH2 to CH3 symmetric stretching peak intensity, and carbonyl peak significantly correlated with nutrient profiles. Both PCA and HCA differentiated lipid-related spectrum. In conclusion, the changes of lipid molecular structure spectral profiles through feed combination could be detected using molecular spectroscopy. These changes were associated with nutrient profiles and functionality.

  17. Structure, optical properties and thermal stability of Al2O3-WC nanocomposite ceramic spectrally selective solar absorbers

    NASA Astrophysics Data System (ADS)

    Gao, Xiang-Hu; Wang, Cheng-Bing; Guo, Zhi-Ming; Geng, Qing-Fen; Theiss, Wolfgang; Liu, Gang

    2016-08-01

    Traditional metal-dielectric composite coating has found important application in spectrally selective solar absorbers. However, fine metal particles can easily diffuse, congregate, or be oxidized at high temperature, which causes deterioration in the optical properties. In this work, we report a new spectrally selective solar absorber coating, composed of low Al2O3 ceramic volume fraction (Al2O3(L)-WC) layer, high Al2O3 ceramic volume fraction (Al2O3(H)-WC layer) and Al2O3 antireflection layer. The features of our work are: 1) compared with the metal-dielectric composites concept, Al2O3-WC nanocomposite ceramic successfully achieves the all-ceramic concept, which exhibits a high solar absorptance of 0.94 and a low thermal emittance of 0.08, 2) Al2O3 and WC act as filler material and host material, respectively, which are different from traditional concept, 3) Al2O3-WC nanocomposite ceramic solar absorber coating exhibits good thermal stability at 600 °C. In addition, the solar absorber coating is successfully modelled by a commercial optical simulation programme, the result of which agrees with the experimental results.

  18. X-ray structural and spectral study of the cobalt(II) chloride complex with papaverine

    SciTech Connect

    Sabirov, V.Kh.; Struchkov, Yu.T.; Nava, E.U.

    1994-05-01

    A complex of cobalt(II) chloride with papaverine is characterized by x-ray diffraction method (autodiffractometer, 1917 reflections, R = 0.080). Crystals are tetragonal, a = b = 18.393(2) {angstrom}, c = 12.396(4) {angstrom}, Z = 4, space group P{bar 4}/n. The crystal structure is composed of tetrahedral [CoCl{sub 4}]{sup 2-} anions situated in a special position on the {bar 4} axis, cations of the protonated papaverine, and two types of water molecules. The structure exhibits short hydrogen-bond-type contacts C-H...Cl between anions and cations and C-H...O between cations.

  19. Applications of Structural Mass Spectrometry to Metabolomics: Clarifying Bond Specific Spectral Signatures with Isotope Edited Spectroscopy

    NASA Astrophysics Data System (ADS)

    Gorlova, Olga; Wolke, Conrad T.; Fournier, Joseph; Colvin, Sean; Johnson, Mark; Miller, Scott

    2015-06-01

    Comprehensive FTIR, MS/MS and NMR of pharmaceuticals are generally readily available but characterization of their metabolites has been an obstacle. Atorvastatin is a statin drug responsible for the maintenance of cholesterol in the body. Diovan is an angiostensin receptor antagonist used to treat high blood pressure and congestive heart failure. The field of metabolomics, however, is struggling to obtain the identity of their structures. We implement mass spectrometry with cryogenic ion spectroscopy to study gaseous ions of the desired metabolites which, in combination, not only identify the mass of the metabolite but also elucidate their structures through isotope-specific infrared spectroscopy.

  20. A Mass Spectral Chlorine Rule for Use in Structure Determinations in Sophomore Organic Chemistry

    ERIC Educational Resources Information Center

    Gross, Ray A., Jr.

    2004-01-01

    The low-resolution mass spectrum of integral masses is used to determine the number of bromine and chlorine atoms in an organic compound. The chlorine rule is a tool suitable for use in structural determinations in first year organic chemistry and it is supported by the ability of sophomore-level students to successfully determine n and m from the…

  1. Mixed-grass prairie canopy structure and spectral reflectance vary with topographic position

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Managers of the nearly 0.5 million ha of public lands in North and South Dakota rely heavily on manual measurements of canopy height in autumn to ensure conservation of grassland structure for wildlife and forage for livestock. However, more comprehensive assessment tools could be developed for the...

  2. Spectral and structural features of Lu1 - x RE x BO3 compounds

    NASA Astrophysics Data System (ADS)

    Shmurak, S. Z.; Kedrov, V. V.; Kiselev, A. P.; Fursova, T. N.; Shmyt'ko, I. M.

    2015-08-01

    The luminescence spectra, luminescence excitation spectra, IR absorption spectra, and crystal structure of orthoborates Lu1 - x RE x BO3 ( RE = Eu, Gd, Tb, Y, Dy) have been investigated. It has been found that the solid solution consisting of a LuBO3 orthoborate, which has two stable structural modifications (calcite and vaterite), and an REBO3 orthoborate, which has one structural modification (vaterite), crystallizes only in the vaterite structure when the concentration of a rare-earth ion substituting for lutetium exceeds 15-20 at %. The investigation of the photoluminescence spectra has demonstrated that, for rare-earth ions Lu3+, Eu3+, Y3+, and Gd3+ in the vaterite modification of Lu1 - x RE x BO3 orthoborates, there are at least two positions that are not equivalent in the symmetry of the local environment. It has been established that the maximum intensity of the luminescence of the vaterite modification of Lu1 - x Tb x BO3 compounds synthesized at 970°C, which is observed at a terbium concentration of 15 at %, is several times higher than the maximum intensity of the luminescence of the calcite modification.

  3. Comparative structural and optical properties of different ceria nanoparticles.

    PubMed

    Nikolic, A S; Boskovic, M; Fabian, M; Bozanic, D K; Vucinic-Vasic, M; Kremenovic, A; Antic, B

    2013-10-01

    Herein a comparative study of five nanocrystalline cerium oxides (CeO(2-delta)) synthesised by different methods and calcined at 500 degrees C is reported. XRPD analysis showed that stoichiometry parameter delta, crystallite size/strain and lattice constant were only slightly affected by the method utilized. All ceria nanoparticles are nearly spherical in shape with faceted morphology, free of defects and with a relatively uniform size distribution. The average microstrain was found to be approximately 10 times higher than that of bulk counterpart. The absorption edge of nanocrystalline materials was shifted towards a higher wavelengths (red shift) in comparison with bulk counterpart, and band gap values were in the range 2.7-3.24 eV (3.33 eV for bulk counterpart). PMID:24245144

  4. Haemonchus contortus: Genome Structure, Organization and Comparative Genomics.

    PubMed

    Laing, R; Martinelli, A; Tracey, A; Holroyd, N; Gilleard, J S; Cotton, J A

    2016-01-01

    One of the first genome sequencing projects for a parasitic nematode was that for Haemonchus contortus. The open access data from the Wellcome Trust Sanger Institute provided a valuable early resource for the research community, particularly for the identification of specific genes and genetic markers. Later, a second sequencing project was initiated by the University of Melbourne, and the two draft genome sequences for H. contortus were published back-to-back in 2013. There is a pressing need for long-range genomic information for genetic mapping, population genetics and functional genomic studies, so we are continuing to improve the Wellcome Trust Sanger Institute assembly to provide a finished reference genome for H. contortus. This review describes this process, compares the H. contortus genome assemblies with draft genomes from other members of the strongylid group and discusses future directions for parasite genomics using the H. contortus model. PMID:27238013

  5. Is racism dead? Comparing (expressive) means and (structural equation) models.

    PubMed

    Leach, C W; Peng, T R; Volckens, J

    2000-09-01

    Much scholarship suggests that racism--belief in out-group inferiority--is unrelated to contemporary attitudes. Purportedly, a new form of racism, one which relies upon a belief in cultural difference, has become a more acceptable basis for such attitudes. The authors argue that an appropriate empirical assessment of racism (both 'old' and 'new') depends upon (1) clear conceptualization and operationalization, and (2) attention to both mean-level expression and explanatory value in structural equation models. This study assessed the endorsement of racism and belief in cultural difference as well as their association with a measure of general attitude in a secondary analysis of parallel representative surveys of attitudes toward different ethnic out-groups in France, The Netherlands, Western Germany and Britain (N = 3242; see Reif & Melich, 1991). For six of the seven out-group targets, racism was strongly related to ethnic majority attitudes, despite low mean-level endorsement. In a pattern consistent with a 'new', indirect racism, the relationship between British racism and attitudes toward Afro-Caribbeans was mediated by belief in cultural difference. PMID:11041013

  6. Realization of spectral tunable filter based on thermal effect in microfiber structure

    NASA Astrophysics Data System (ADS)

    Nodehi, S.; Mohammed, W. S.; Ahmad, H.; Harun, S. W.

    2016-03-01

    This paper demonstrates a new approach for tuning the extinction ratio of a complex microfiber structure output using thermal effect. The microfiber filter device comprises of a microfiber Mach-Zehnder interferometer followed a knot structure, where temperature is controlled by a DC current applied to a copper wire placed inside the knot. This enables electrical tuning, where applying electrical current increases the temperature and affects the optical path. The change of temperature facilitates the fine tuning of the resonance output spectrum. From the experiment, it was observed that the extinction ratio of the output comb spectrum can be controlled within 2 dB to 10 dB by varying the current rating from 0 A to 1.22 A.

  7. Structure elucidation and complete NMR spectral assignments of four new diterpenoids from Smallantus sonchifolius.

    PubMed

    Dou, De-Qiang; Tian, Fang; Qiu, Ying-Kun; Kang, Ting-Guo; Dong, Feng

    2008-08-01

    Four new diterpenoids, named smaditerpenic acid A-D, together with five known compounds, were isolated from the H(2)O extract of the leaves of Smallantus sonchifolius (yacon) cultivated in Liaoning, China and their structures were elucidated on the basis of one- and two-dimensional NMR (including (1)H, (13)C-NMR, (1)H-(1)H COSY, HSQC, TOCSY, HMBC, and ROESY), electrospray ionization mass spectrometry (ESI-MS), and chemical methods. PMID:18470882

  8. Molecular-structural aspects of formation of spectral-luminescent properties of the arylsubstituted pyridinium cations

    SciTech Connect

    Tymyansky, Ya.P.; Knyazhansky, M.I.; Feigelman, V.M.; Kharlanov, V.A.

    1985-04-01

    Using the structure modelling method, the nature of different bands in the absorption spectra of arylsubstituted pyridinium cations has been ascertained. The nature and localization of radiative transitions from singlet and triplet states have been determined. The anomalous Stokes fluorescence shift at room temperature has been explained by adiabatic twist of 2,6-aryl substituents around C-C bond in an excited state. The general scheme of the excited state energy deactivation photophysical processes at 293 and 77 K is presented.

  9. Comparative connective tissue structure-function relationships in biologic pumps.

    PubMed

    Factor, S M; Robinson, T F

    1988-02-01

    A complex connective tissue framework exists in mammalian hearts that surrounds and interconnects individual myocytes and fascicles of cells. Recent evidence suggests that this connective tissue plays a role in maintaining shape, modulating contractile forces, and mediating elastic recoil during cavity filling and contraction. In order to analyze the involvement of connective tissue in pump contraction and recoil, we examined silver impregnated connective tissue in rat hearts which spontaneously jet through fluid ex vivo by contracting their cavities forcefully and then sucking fluid for the next cycle, and compared them to frog hearts which beat actively under the same conditions, but do not demonstrate jet propulsion. A further analysis was carried out in unrelated but analogous models: the squid and octopus. The former jets rapidly through the ocean, while the latter moves sinuously along the seabed. We observed highly interconnected myocytes in the rat heart, whereas frog myocytes are individually wrapped by connective tissue but are not interconnected. The squid mantle muscle is surrounded by a complex connective tissue grid that is tethered to each muscle cell, whereas the octopus mantle muscle cells are surrounded by connective tissue but are not tethered. These observations suggest that myocyte connective tissue tethering may be necessary for muscle cavities to generate forceful and coordinated contractions sufficient for rapid ejection and suction of fluid. PMID:2448546

  10. Hospital profitability and capital structure: a comparative analysis.

    PubMed Central

    Valvona, J; Sloan, F A

    1988-01-01

    This article compares the financial performance of hospitals by ownership type and of five publicly traded hospital companies with other industries, using such indicators as profit margins, return on equity (ROE) and total capitalization, and debt-to-equity ratios. We also examine stock returns to investors for the five hospital companies versus other industries, as well as the relative roles of debt and equity in new financing. Investor-owned hospitals had substantially greater margins and ROE than did other hospital types. In 1982, investor-owned chain hospitals had a ROE of 26 percent, 18 points above the average for all hospitals. Stock returns on the five selected hospital companies were more than twice as large as returns on other industries between 1972 and 1983. However, after 1983, returns for these companies fell dramatically in absolute terms and relative to other industries. We also found investor-owned hospitals to be much more highly levered than their government and voluntary counterparts, and more highly levered than other industries as well. PMID:3403274

  11. Alteration of citrine structure by hydrostatic pressure explains the accompanying spectral shift

    PubMed Central

    Barstow, Buz; Ando, Nozomi; Kim, Chae Un; Gruner, Sol M.

    2008-01-01

    A protein molecule is an intricate system whose function is highly sensitive to small external perturbations. However, no examples that correlate protein function with progressive subangstrom structural perturbations have thus far been presented. To elucidate this relationship, we have investigated a fluorescent protein, citrine, as a model system under high-pressure perturbation. The protein has been compressed to produce deformations of its chromophore by applying a high-pressure cryocooling technique. A closely spaced series of x-ray crystallographic structures reveals that the chromophore undergoes a progressive deformation of up to 0.8 Å at an applied pressure of 500 MPa. It is experimentally demonstrated that the structural motion is directly correlated with the progressive fluorescence shift of citrine from yellow to green under these conditions. This protein is therefore highly sensitive to subangstrom deformations and its function must be understood at the subangstrom level. These results have significant implications for protein function prediction and biomolecule design and engineering, because they suggest methods to tune protein function by modification of the protein scaffold. PMID:18768811

  12. Structural characterization of expressed monoclonal antibodies by single sample mass spectral analysis after IdeS proteolysis.

    PubMed

    Kirley, Terence L; Greis, Kenneth D; Norman, Andrew B

    2016-08-26

    Simple and rapid methods for analysis of monoclonal antibody structure and post-translational modifications are increasingly needed due to the explosion of therapeutic monoclonal antibodies and monoclonal antibody applications. Mass spectral analysis is a powerful method for characterizing monoclonal antibodies. Recent discovery and commercialization of the Immunoglobulin G-degrading enzyme of Streptococcus pyogene (IdeS protease) has facilitated and improved the generation of antibody fragments of suitable size to allow characterization of the structure of the entire antibody molecule via analysis of just a few fragments. In this study, we coupled IdeS fragmentation and simultaneous reduction and alkylation of the resultant fragments using tributylphosphine and iodoacetamide to prepare samples in about 2 h. Following simple introduction of a single, unseparated mixture of alkylated fragments into a mass spectrometer, detailed structural information is obtained, covering the entire antibody molecule. The large majority of the glycoforms present on the single, conserved N-linked glycosylation site of the heavy chain is elucidated, although some of the very low abundance glycoforms are not determined by this protocol. The ease, simplicity, speed, and power of this method make it attractive for analysis of the developmental stages and production batches of therapeutic monoclonal antibodies. PMID:27342663

  13. Retinal Structure of Birds of Prey Revealed by Ultra-High Resolution Spectral-Domain Optical Coherence Tomography

    PubMed Central

    Ruggeri, Marco; Major, James C.; McKeown, Craig; Knighton, Robert W.; Puliafito, Carmen A.

    2010-01-01

    Purpose. To reveal three-dimensional (3-D) information about the retinal structures of birds of prey in vivo. Methods. An ultra-high resolution spectral-domain optical coherence tomography (SD-OCT) system was built for in vivo imaging of retinas of birds of prey. The calibrated imaging depth and axial resolution of the system were 3.1 mm and 2.8 μm (in tissue), respectively. 3-D segmentation was performed for calculation of the retinal nerve fiber layer (RNFL) map. Results. High-resolution OCT images were obtained of the retinas of four species of birds of prey: two diurnal hawks (Buteo platypterus and Buteo brachyurus) and two nocturnal owls (Bubo virginianus and Strix varia). These images showed the detailed retinal anatomy, including the retinal layers and the structure of the deep and shallow foveae. The calculated thickness map showed the RNFL distribution. Traumatic injury to one bird's retina was also successfully imaged. Conclusions. Ultra-high resolution SD-OCT provides unprecedented high-quality 2-D and 3-D in vivo visualization of the retinal structures of birds of prey. SD-OCT is a powerful imaging tool for vision research in birds of prey. PMID:20554605

  14. Synthesis, crystal structure, spectral characterization and biological exploration of water soluble Cu(II) complexes of vitamin B6 derivative.

    PubMed

    Annaraj, B; Neelakantan, M A

    2015-09-18

    The synthesis and characterization of Copper(II) complexes of a Schiff base derived from vitamin B6 component (pyridoxal) and ethanol amine [CuL2] (1), and its mixed ligand complexes [Cu(L)(N,N')]NO3, where N,N' is bipyridine (2) and 1,10-phenanthroline (3) are reported, including the X-ray crystal structures of [CuL2] (1). The crystal structure of 1 has square planar geometry with ligand to the metal ratio 2:1. The molecules are assembled in 3D supramolecular structure through hydrogen bonding interactions. DNA is considered as the major pharmacological target of metal based drugs, the objective of the present work includes the understanding of DNA binding mode of the synthesized compounds. The complexes bind with DNA through non intercalative interaction has been evidenced from the results of UV-Visible and fluorescence spectral titrations. It is further validated by molecular docking studies. Bovine serum albumin (BSA) binding studies revealed that the complexes can strongly quench the intrinsic fluorescence of BSA through a static quenching mechanism. The complexes promote the DNA cleavage even in the absence of additives which follows the order 2 > 1 > 3. Further, the complexes show potential cytotoxicity towards human breast cancer cell MCF-7 and induce the cell death. PMID:26241872

  15. Synthesis, spectral characterization, molecular structure and pharmacological studies of N'-(1, 4-naphtho-quinone-2yl) isonicotinohyWdrazide

    NASA Astrophysics Data System (ADS)

    Kavitha Rani, P. R.; Fernandez, Annette; George, Annie; Remadevi, V. K.; Sudarsanakumar, M. R.; Laila, Shiny P.; Arif, Muhammed

    2015-01-01

    A simple and efficient procedure was employed for the synthesis of N'-(1,4-naphtho-quinone-2-yl) isonicotinohydrazide (NIH) by the reaction of 2-hydroxy-1,4-naphthaquinone (lawsone) and isonicotinoyl hydrazine in methanol using ultrasonic irradiation. Lawsone is the principal dye, isolated from the leaves of henna (Lawsonia inermis). Structural modification was done on the molecule aiming to get a more active derivative. The structure of the parent compound and the derivative was characterized by elemental analyses, infrared, electronic, 1H, 13C NMR and GC-MS spectra. The fluorescence spectral investigation of the compound was studied in DMSO and ethanol. Single crystal X-ray diffraction studies reveal that NIH crystallizes in monoclinic space group. The DNA cleavage study was monitored by gel electrophoresis method. The synthesized compound was found to have significant antioxidant activity against DPPH radical (IC50 = 58 μM). The in vitro cytotoxic studies of the derivative against two human cancer cell lines MCF-7 (human breast cancer) and HCT-15 (human colon carcinoma cells) using MTT assay revealed that the compound exhibited higher cytotoxic activity with a lower IC50 value indicating its efficiency in killing the cancer cells even at low concentrations. These results suggest that the structural modifications performed on lawsone could be considered a good strategy to obtain a more active drug.

  16. Comparability of higher order structure in proteins: chemometric analysis of second-derivative amide I Fourier transform infrared spectra.

    PubMed

    Stockdale, Gregory; Murphy, Brian M; D'Antonio, Jennifer; Manning, Mark Cornell; Al-Azzam, Wasfi

    2015-01-01

    Comparing higher order structure (HOS) in therapeutic proteins is a significant challenge. Previously, we showed that changes in solution conditions produced detectable changes in the second-derivative amide I Fourier transform infrared (FTIR) spectra for a variety of model proteins. Those comparisons utilized vector-based approaches, such as spectral overlap and spectral correlation coefficients to quantify differences between spectra. In this study, chemometric analyses of the same data were performed, to classify samples into different groups based on the solution conditions received. The solution conditions were composed of various combinations of temperature, pH, and salt types. At first, principal component analysis (PCA) was used to visually demonstrate that FTIR spectra respond to changes in solution conditions, which, presumably indicates variations in HOS. This observed when samples from the same solution condition form clusters within a PCA score plot. The second approach, called soft independent modeling of class analogy (SIMCA), was conducted to account for the within-class experimental error for the lysozyme spectra. The DModX values, indicative of the distance of each spectra to their respective class models, was found to be a more sensitive quantitative indicator of changes in HOS, when compared with the modified area of overlap algorithm. The SIMCA approach provides a metric to determine whether new observations do, or do not belong to a particular class or group. Thus, SIMCA is the recommended approach when multiple samples from each condition are available. PMID:25382804

  17. Anion directed structural diversity in zinc complexes with conformationally flexible quinazoline ligand: structural, spectral and theoretical studies.

    PubMed

    Dwivedi, Nidhi; Panja, Sumit Kumar; Monika; Saha, Satyen; Sunkari, Sailaja S

    2016-08-14

    In this paper, we report the synthesis, structure and photophysical studies of four new complexes of conformationally flexible 6-chloro-4-phenyl-2-(pyridin-2-yl)quinazoline ligand (L) with Zn(ii). The coordinating ability of the ligand and geometrical preferences of the resultant complexes are tuned by varying the anion of the metal salt as confirmed by structural and DFT studies. The choice of the metal salt (especially anion) directs the stabilisation of different conformations of the ligand arising out of twisting of the pyridyl ring with respect to the quinazoline ring, resulting in complexes with different nuclearity (monomer/dimer) as well as different coordination geometries (tetrahedral/trigonal bipyramidal/octahedral). Photophysical properties are also found to be tuned due to conformational changes on complexation. DFT studies on the ligand establish the conformationally stable forms as observed in the reported structures. PMID:27397771

  18. The Sun-Earth connect 1: A fractional d-matrix of solar emissions compared to spectral analysis evidence of solar measurements and climate proxies

    NASA Astrophysics Data System (ADS)

    Baker, Robert G. V.

    2016-02-01

    The possibility that there is a constant ratio underpinning published solar cycles provides an opportunity to explore the harmonics within emission processes. This idea is initially developed by a phenomenological matrix where the elements or emission phases are underpinned by a cyclic fractional dimension d (0.39807) which is shown here to include the fine structure constant (1/137.0356). The Sun's Carrington synodic rotation (27.275d) multiplied by the inverse of the fine structure constant creates elements of this d-matrix which yields possible sequences of self-similar phase periods between harmonic elements of solar emissions. The periodicities of the Carrington rotation is defined by row 1 (R1) and subsequent rows R2,R3,R4 are the potential phase periods of possible twisting permutations of the tachocline. For solar measurements, the first four rows of the matrix predict at least 98% of the top hundred significant periodicities determined from multi-taper spectral analysis of solar data sets (the satellite ACRIM composite irradiance; the terrestrial 10.7cm Penticton Adjusted Daily Radio Flux, Series D; and the historical mean monthly International Sunspot Number). At centennial and millennial time scales, the same matrix predicts 'average' significant periodicities (greater than 95%) reported in 23 published climate data sets. This discovery suggests there is strong empirical evidence for a d-cyclic fractional 'solar clock', where the corresponding spectrum of cycles and switching events are embedded into the historical, climatic and geological records of the Earth.

  19. A spectral theory of color perception.

    PubMed

    Clark, James J; Skaff, Sandra

    2009-12-01

    The paper adopts the philosophical stance that colors are real and can be identified with spectral models based on the photoreceptor signals. A statistical setting represents spectral profiles as probability density functions. This permits the use of analytic tools from the field of information geometry to determine a new kind of color space and structure deriving therefrom. In particular, the metric of the color space is shown to be the Fisher information matrix. A maximum entropy technique for spectral modeling is proposed that takes into account measurement noise. Theoretical predictions provided by our approach are compared with empirical colorfulness and color similarity data. PMID:19956315

  20. Spectral analysis of structure functions and their scaling exponents in forced isotropic turbulence

    NASA Astrophysics Data System (ADS)

    Linkmann, Moritz; McComb, W. David; Yoffe, Samuel; Berera, Arjun

    2014-11-01

    The pseudospectral method, in conjunction with a new technique for obtaining scaling exponents ζn from the structure functions Sn (r) , is presented as an alternative to the extended self-similarity (ESS) method and the use of generalized structure functions. We propose plotting the ratio | Sn (r) /S3 (r) | against the separation r in accordance with a standard technique for analysing experimental data. This method differs from the ESS technique, which plots the generalized structure functions Gn (r) against G3 (r) , where G3 (r) ~ r . Using our method for the particular case of S2 (r) we obtain the new result that the exponent ζ2 decreases as the Taylor-Reynolds number increases, with ζ2 --> 0 . 679 +/- 0 . 013 as Rλ --> ∞ . This supports the idea of finite-viscosity corrections to the K41 prediction for S2, and is the opposite of the result obtained by ESS. The pseudospectral method permits the forcing to be taken into account exactly through the calculation of the energy input in real space from the work spectrum of the stirring forces. The combination of the viscous and the forcing corrections as calculated by the pseudospectral method is shown to account for the deviation of S3 from Kolmogorov's ``four-fifths''-law at all scales. This work has made use of the resources provided by the UK supercomputing service HECToR, made available through the Edinburgh Compute and Data Facility (ECDF). A. B. is supported by STFC, S. R. Y. and M. F. L. are funded by EPSRC.

  1. The acidic pH-induced structural changes in Pin1 as revealed by spectral methodologies

    NASA Astrophysics Data System (ADS)

    Wang, Jing-Zhang; Xi, Lei; Zhu, Guo-Fei; Han, Yong-Guang; Luo, Yue; Wang, Mei; Du, Lin-Fang

    2012-12-01

    Pin1 is closely associated with the pathogenesis of cancers and Alzheimer's disease (AD). Previously, we have shown the characteristics of the thermal denaturation of Pin1. Herein, the acid-induced denaturation of Pin1 was determined by means of fluorescence emission, synchronous fluorescence, far-UV CD, ANS fluorescence and RLS spectroscopies. The fluorescence emission spectra and the synchronous fluorescence spectra suggested the partially reversible unfolding (approximately from pH 7.0 to 4.0) and refolding (approximately from pH 4.0 to 1.0) of the structures around the chromophores in Pin1, apparently with an intermediate state at about pH 4.0-4.5. The far-UV CD spectra indicated that acidic pH (below pH 4.0) induced the structural transition from α-helix and random coils to β-sheet in Pin1. The ANS fluorescence and the RLS spectra further suggested the exposure of the hydrophobic side-chains of Pin1 and the aggregation of it especially below pH 2.3, and the aggregation possibly resulted in the formation of extra intermolecular β-sheet. The present work primarily shows that acidic pH can induce kinds of irreversible structural changes in Pin1, such as the exposure of the hydrophobic side-chains, the transition from α-helix to β-sheet and the aggregation of Pin1, and also explains why Pin1 loses most of its activity below pH 5.0. The results emphasize the important role of decreased pH in the pathogenesis of some Pin1-related diseases, and support the therapeutic approach for them by targeting acidosis and modifying the intracellular pH gradients.

  2. Large tree species richness is associated with topography, forest structure and spectral heterogeneity in a neotropical rainforest

    NASA Astrophysics Data System (ADS)

    Fricker, G. A.; Wolf, J. A.; Gillespie, T.; Meyer, V.; Hubbell, S. P.; Santo, F. E.; Saatchi, S. S.

    2013-12-01

    Large tropical canopy trees contain the majority of forest biomass in addition to being the primary producers in the forest ecosystem in terms of both food and structural habitat. The spatial distributions of large tropical trees are non-randomly distributed across environmental gradients in light, water and nutrients. These environmental gradients are a result of the biophysical processes related to topography and three-dimensional forest structure. In this study we examine large (>10 cm) diameter tree species richness across Barro Colorado Nature Monument in a tropical moist forest in Panama using active and passive remote sensing. Airborne light detection and ranging and high-resolution satellite imagery were used to quantify spectral heterogeneity, sub-canopy topography and vertical canopy structure across existing vegetation plots to model the extent to which remote sensing variables can be used to explain variation in large tree species richness. Plant species richness data was calculated from the stem mapped 50-ha forest dynamics plot on Barro Colorado Island in addition to 8 large tree plots across the Barro Colorado Nature Monument at 1.0 ha and 0.25 ha spatial scales. We investigated four statistical models to predict large tree species richness including spectral, topographic, vertical canopy structure and a combined ';global' model which includes all remote sensing derived variables. The models demonstrate that remote sensing derived variables can capture a significant fraction (R2= 0.54 and 0.36) of observed variation in tree species richness across the 1.0 and 0.25 ha spatial scales respectively. A selection of remote sensing derived predictor variables. A) World View-2 satellite imagery in RGB/true color. B) False color image of the principal component analysis. C) Normalized Difference Vegetation Index (NDVI). D) Simple Ratio Index. E) Quickbird satellite imagery in RGB/true color. F) False color image of the principal component analysis. G) NDVI. H

  3. Self-similar spectral structures and edge-locking hierarchy in open-boundary spin chains

    SciTech Connect

    Haque, Masudul

    2010-07-15

    For an anisotropic Heisenberg (XXZ) spin chain, we show that an open boundary induces a series of approximately self-similar features at different energy scales, high up in the eigenvalue spectrum. We present a nonequilibrium phenomenon related to this fractal structure, involving states in which a connected block near the edge is polarized oppositely to the rest of the chain. We show that such oppositely polarized blocks can be 'locked' to the edge of the spin chain and that there is a hierarchy of edge-locking effects at various orders of the anisotropy. The phenomenon enables dramatic control of quantum-state transmission and magnetization control.

  4. Fine structure of transient waves in a random medium: The correlation and spectral density functions

    NASA Technical Reports Server (NTRS)

    Wenzel, Alan R.

    1994-01-01

    This is essentially a progress report on a theoretical investigation of the propagation of transient waves in a random medium. The emphasis in this study is on applications to sonic-boom propagation, particularly as regards the effect of atmospheric turbulence on the sonic-boom waveform. The analysis is general, however, and is applicable to other types of waves besides sonic-boom waves. The phenomenon of primary concern in this investigation is the fine structure of the wave. A figure is used to illustrate what is meant by finestructure.

  5. Manganese(II) complexes of substituted di-2-pyridyl ketone thiosemicarbazones: Structural and spectral studies

    NASA Astrophysics Data System (ADS)

    Philip, Varughese; Suni, V.; Kurup, Maliyeckal R. Prathapachandra; Nethaji, Munirathinam

    2006-05-01

    The reaction between manganese(II) acetate and two substituted thiosemicarbazones derived from di-2-pyridyl ketone (HL) in 1:2 molar ratio produces new complexes of general formula [MnL 2]. The thiosemicarbazone moiety in HL deprotonates and gets coordinated to Mn(II) through the azomethine nitrogen, one of the pyridyl nitrogens, and the thiolate sulfur in both the complexes. The crystal structure of [ MnL21] was established by single crystal X-ray diffraction and the compound crystallizes into a monoclinic lattice with P2 1/ c space group. Manganese(II) exists in a distorted octahedral geometry in the complexes.

  6. Application of Adjoint Method and Spectral-Element Method to Tomographic Inversion of Regional Seismological Structure Beneath Japanese Islands

    NASA Astrophysics Data System (ADS)

    Tsuboi, S.; Miyoshi, T.; Obayashi, M.; Tono, Y.; Ando, K.

    2014-12-01

    Recent progress in large scale computing by using waveform modeling technique and high performance computing facility has demonstrated possibilities to perform full-waveform inversion of three dimensional (3D) seismological structure inside the Earth. We apply the adjoint method (Liu and Tromp, 2006) to obtain 3D structure beneath Japanese Islands. First we implemented Spectral-Element Method to K-computer in Kobe, Japan. We have optimized SPECFEM3D_GLOBE (Komatitsch and Tromp, 2002) by using OpenMP so that the code fits hybrid architecture of K-computer. Now we could use 82,134 nodes of K-computer (657,072 cores) to compute synthetic waveform with about 1 sec accuracy for realistic 3D Earth model and its performance was 1.2 PFLOPS. We use this optimized SPECFEM3D_GLOBE code and take one chunk around Japanese Islands from global mesh and compute synthetic seismograms with accuracy of about 10 second. We use GAP-P2 mantle tomography model (Obayashi et al., 2009) as an initial 3D model and use as many broadband seismic stations available in this region as possible to perform inversion. We then use the time windows for body waves and surface waves to compute adjoint sources and calculate adjoint kernels for seismic structure. We have performed several iteration and obtained improved 3D structure beneath Japanese Islands. The result demonstrates that waveform misfits between observed and theoretical seismograms improves as the iteration proceeds. We now prepare to use much shorter period in our synthetic waveform computation and try to obtain seismic structure for basin scale model, such as Kanto basin, where there are dense seismic network and high seismic activity. Acknowledgements: This research was partly supported by MEXT Strategic Program for Innovative Research. We used F-net seismograms of the National Research Institute for Earth Science and Disaster Prevention.

  7. Spectral analysis of structure functions and their scaling exponents in forced isotropic turbulence.

    PubMed

    McComb, W D; Yoffe, S R; Linkmann, M F; Berera, A

    2014-11-01

    The pseudospectral method, in conjunction with a technique for obtaining scaling exponents ζ_{n} from the structure functions S_{n}(r), is presented as an alternative to the extended self-similarity (ESS) method and the use of generalized structure functions. We propose plotting the ratio |S_{n}(r)/S_{3}(r)| against the separation r in accordance with a standard technique for analyzing experimental data. This method differs from the ESS technique, which plots S_{n}(r) against S_{3}(r), with the assumption S_{3}(r)∼r. Using our method for the particular case of S_{2}(r) we obtain the result that the exponent ζ_{2} decreases as the Taylor-Reynolds number increases, with ζ_{2}→0.679±0.013 as R_{λ}→∞. This supports the idea of finite-viscosity corrections to the K41 prediction for S_{2}, and is the opposite of the result obtained by ESS. The pseudospectral method also permits the forcing to be taken into account exactly through the calculation of the energy input in real space from the work spectrum of the stirring forces. PMID:25493884

  8. Synthesis, structure investigation, spectral characteristics and biological activities of some novel azodyes

    NASA Astrophysics Data System (ADS)

    Zayed, M. A.; Mohamed, Gehad G.; Abdullah, S. A. M.

    2011-03-01

    Four novel azo compounds were synthesized; o-phenylazo- (C 14H 13N 3O 2) (I), p-bromo-o-phenylazo- (C 14H 13BrN 3O 2) (II), p-methoxy-o-phenaylazo- (C 15H 16N 3O 3) (III) and p-nitro-o-phenylazo-p-acetamidophenol (C 14H 13N 4O 4) (IV). These compounds were carefully investigated using elemental analyses, UV-vis, FT-IR, 1H NMR and mass spectra. Also, the effects of p-substituents such as bromo, methoxy and nitro groups on the mass fragmentation pathways of these dyes were studied using Hammet's effects. This research aimed chiefly to threw lights on the structures-stability relationship of four novel newly prepared azo derivatives of p-acetoamidophenol. The data obtained referred to the variation of mass fragmentation pathways with the variation of p-substituent of these dyes which can be used in industry for various dyeing purposes. This variation is also correlated and verified by molecular orbital calculations which were done on ionic forms of these dyes using semi empirical PM3 program. The biological activities of these dyes were also investigated and its structure relationship was correlated.

  9. Structural, electronic, and spectral properties of six ZnO bulk polymorphs

    NASA Astrophysics Data System (ADS)

    Sponza, Lorenzo; Goniakowski, Jacek; Noguera, Claudine

    2015-02-01

    Relying on HSE03, G0W0 , and random phase approximation +G0W0 approaches, this study provides a complete characterization of the electronic properties of six ZnO bulk polymorphs, including quasiparticle spectra, absorption, and electron energy-loss spectra. It focuses on the series zinc blende, wurtzite, body-centered tetragonal, sodalite, and cubane structures, along which atoms have similar local tetrahedral environments and decreasing atomic density, to which the hexagonal boron nitride structure was added. All trends in the electronic properties—gap opening, blueshift of low-energy interband transitions, redshift of the main absorption peak, the frequency at which the real part of the dielectric tensor vanishes, and the plasmon energy—were interpreted in terms of the two main effects resulting from the decrease of the atomic density along the series: a bandwidth narrowing close to the gap edge and a decrease (in absolute value) of the electrostatic potential acting on the zinc and oxygen ions. This work gives firm grounds to help and foster spectroscopic experiments on ZnO polymorphs. It represents a preliminary step towards the study of thin-film properties.

  10. Molecular structures of 2-arylaminomethyl-1H-benzimidazole: Spectral, electrochemical, DFT and biological studies

    NASA Astrophysics Data System (ADS)

    Abdel Ghani, Nour T.; Mansour, Ahmed M.

    2012-06-01

    In the present work, structural studies on (1H-benzimidazol-2-ylmethyl)-N-(4-chloro-phenyl)-amine (L1) and (1H-benzimidazol-2-ylmethyl)-N-(4-iodo-phenyl)-amine (L2) have been done extensively by a variety of physico-chemical techniques. Optimized geometrical structures, harmonic vibrational frequencies, natural bonding orbital (NBO) analysis, and Frontier molecular orbitals (FMO) were obtained by DFT/B3LYP method. TD-DFT calculations help to assign the electronic transitions. The polarizable continuum model (PCM) fails to describe the experimental chemical shift associated with the NH protons as calculated by applying Gauge-invariant atomic orbital (GIAO) method, but a very good correlation between the theoretical and experimental values was achieved by taking into account the specific solute-solvent interactions. DFT calculations showed a good agreement between the theoretical and observed results. These compounds exhibited a high biological activity through the inhibition of the metabolic growth of the investigated bacteria.

  11. Iron modified structural and optical spectral properties of bismuth silicate glasses

    NASA Astrophysics Data System (ADS)

    Parmar, Rajesh; Kundu, R. S.; Punia, R.; Aghamkar, P.; Kishore, N.

    2014-10-01

    Iron bismuth silicate glasses have been successfully synthesized by melt quenching technique. The amorphous nature of the glass samples is ascertained by the XRD patterns. The values of density, molar volume and crystalline volume have been measured and are found to decrease with increase in iron content. The glass transition temperature measured using Differential Scanning Calorimetry (DSC) also varies with increase in Fe2O3 content. The Raman and FTIR spectra of the studied glass system taken at room temperature suggests that Fe2O3 modifies the structure of bismuth silicate glasses and it acts as both network modifier as well as network former. Bismuth also plays the role of both network modifier (BiO6 octahedra) as well as network former (BiO3 pyramids) and SiO2 exists in SiO4 tetrahedral structural units with two non-bridging oxygens. The Hydrogenic excitonic model is found to be applicable to the studied glass compositions. The variation in Urbach energy value observed for the studied glass samples suggests the possibility of increase in the number of glass defects. The metallization criterion for the synthesized glass samples is determined and found to be in the range 0.30-0.38.

  12. Structural, spectral and mechanical studies of bimetallic crystal: cadmium manganese thiocyanate single crystals

    NASA Astrophysics Data System (ADS)

    Manikandan, M.; Vijaya Prasath, G.; Bhagavannarayan, G.; Vijayan, N.; Mahalingam, T.; Ravi, G.

    2012-09-01

    A nonlinear optical bimetallic thiocyanate complex crystal, cadmium manganese thiocyanate (CMTC) has been successfully synthesized. The growth of single crystals of cadmium manganese thiocyanate has been accomplished from aqueous solution using slow evaporation method. The presence of manganese and cadmium in the synthesized material was confirmed through energy dispersive spectrum (EDS) analysis. Structural analysis was carried out using powder X-ray diffractometer (PXRD) and crystalline perfection of the grown crystals was ascertained by high-resolution X-ray diffraction (HRXRD) analysis. Fourier transform infrared (FTIR) spectrum was taken to confirm the functional groups. The transmittance spectrum of the crystal in the UV-visible region has been recorded and the cutoff wavelength has been determined. The dielectric measurements for the crystals were performed for various frequencies and temperatures. The mechanical properties were evaluated by Vickers microhardness testing, which reveals hardness and stiffness constant of the crystals.

  13. Two-dimensional binary clusters in a hard-wall trap: Structural and spectral properties

    SciTech Connect

    Yang Wen; Kong Minghui; Milosevic, M. V.; Zeng Zhi; Peeters, F. M.

    2007-10-15

    Within the Monte Carlo formalism supplemented by the modified Newton-Raphson optimization technique, we investigated structural and dynamical properties of two-dimensional binary clusters confined in an external hard-wall potential. Two species of differently charged classical particles, interacting through the repulsive Coulomb force are confined in the cluster. Subtle changes in the energy landscape and the stable cluster configurations are investigated as a function of the total number of particles and the relative number of each of the two particle species. The excitation spectrum and the normal modes corresponding to the ground-state configuration of the system are discussed, and the lowest nonzero eigenfrequency as a measure of the stability of the cluster is analyzed. The influence of the particle mass on the eigenfrequencies and eigenmodes are studied, i.e., we study a binary system of particles with different charge and different mass. Several unique features distinct from a monodisperse system are obtained.

  14. Spectral assignments and structural studies of a warfarin derivative stereoselectively formed by tandem cyclization

    NASA Astrophysics Data System (ADS)

    Velayutham Pillai, M.; Rajeswari, K.; Vidhyasagar, T.

    2015-11-01

    The structural elucidation of a Mannich condensation product of rac-Warfarin with benzaldehyde and methyl amine was carried out using IR, Mass, 1H NMR, 13C NMR, 1H-1H COSY, 1H-13C COSY, DEPT-135, HMBC, NOESY spectra and single crystal X-ray diffraction. Formation of a new pyran ring via a tandem cyclization in the presence of methyl amine was observed. The optimized geometry and HOMO-LUMO energy gap along with other important physical parameters were found by Gaussian 09 program using HF 6-31G (d, p) and B3YLP/DFT 6-31G (d, p) level of theory. The preferred conformation of the piperidine ring in solution state was found to be chair from the NMR spectra. Single crystal X-ray diffraction and optimized geometry (by theoretical study) also confirms the chair conformation in the solid state.

  15. Two novel Cu(II) diphosphonates: Structural, spectral and magnetic studies

    NASA Astrophysics Data System (ADS)

    Ma, Kui-Rong; Zhang, Yu; Kan, Yu-He; Hu, Hua-You; Cong, Ming-Hui; Zhang, Yong-Jun

    2013-11-01

    By introducing the second organic N-heterocyclic ligands 2,2‧-bipyridine (2,2‧-bipy)/1,10-phenanthroline (phen), two mono-/bi-nuclear examples of Cu(II)-diphosphonate coordination polymers based on 1-hydroxyethylidenediphosphonic acid (H5L = CH3C(OH)(PO3H2)2), [Cu(H4L)2(2,2‧-bipy)]·H2O 1 and [Cu(H3L)(phen)]2·(HOCH2CH2OH)0.52, have been solvothermally obtained and characterized by powder X-ray diffraction, elemental analysis, IR, TG-DSC. The single-crystal X-ray diffractions show that both the two compounds possess zero-dimensional structures, built from mononuclear unit [CuO4N2]n for 1 and binuclear unit [-Cu-O-P-O-]2n with a double O-P-O bridge for 2 in syn-anti fashion. Then H-bond or/and π-π interactions further expand the two zero-dimensional structures into the three-dimensional supramolecular frameworks. Fluorescent measurements reveal that the maximum emission peaks of 1-2 centered at 433.5 nm for 1 and 434.5 nm for 2, respectively, are mainly caused by intraligand π*-π emission state of N-heterocyclic ligands (λex = 235 nm). The further magnetic study shows the two coordination polymers exhibit antiferromagnetic behavior for 1 between the mononuclear units, while ferromagnetic behavior for 2 derived from double O-P-O bridges in syn-anti mode between the metal centers.

  16. Synthesis of two new azo-azomethines; spectral characterization, crystal structures, computational and fluorescence studies

    NASA Astrophysics Data System (ADS)

    Eskikanbur, Sevgi; Sayin, Koray; Kose, Muhammet; Zengin, Huseyin; McKee, Vickie; Kurtoglu, Mukerrem

    2015-08-01

    This study describes the preparation, characterization and the photoluminescence properties of novel azo-azomethines (2-{(E)-[(4-ethylphenyl)imino]methyl}-4-[(E)-phenyldiazenyl]phenol, HL1 and 2-{(E)-[(3-ethylphenyl)imino]methyl}-4-[(E)-phenyldiazenyl]phenol, HL2 dyes). The dyes were characterized by elemental analysis, spectroscopic studies such as IR, 1H and 13C NMR, mass and fluorescence spectra. Molecular structures of the dyes were examined by X-ray diffraction analysis. The molecular structures are mostly similar, differing mainly in the position of the ethyl group and dihedral angles between aromatic rings. X-ray data revealed that both HL1 and HL2 favor phenol-imine tautomer in the solid state. An intramolecular phenol-imine hydrogen bond (O1⋯N1) were observed in both compounds resulting in a S(6) hydrogen bonding motif. Molecular packing of both compounds are determined by π⋯π interactions. Quantum chemical investigation of mentioned molecules were performed by using DFT hybrid function (B3LYP) with 6-31+G(d) basis set. The compounds HL1 and HL1 gave intense light emissions upon irradiation by Ultra-Violet light. The photoluminescence quantum yields and long excited-state lifetimes of the compounds HL1 and HL2 were measured. The azo-azomethine dyes HL1 and HL2 have photoluminescence quantum yields of 34% and 32% and excited-state lifetimes of 3.21 and 2.98 ns, respectively. The photoluminescence intensities and quantum yields of these dyes were dependent on the position of alkyl group on the phenyl ring.

  17. A comparative analysis of spectral exponent estimation techniques for 1/fβ processes with applications to the analysis of stride interval time series

    PubMed Central

    Schaefer, Alexander; Brach, Jennifer S.; Perera, Subashan; Sejdić, Ervin

    2013-01-01

    Background The time evolution and complex interactions of many nonlinear systems, such as in the human body, result in fractal types of parameter outcomes that exhibit self similarity over long time scales by a power law in the frequency spectrum S(f) = 1/fβ. The scaling exponent β is thus often interpreted as a “biomarker” of relative health and decline. New Method This paper presents a thorough comparative numerical analysis of fractal characterization techniques with specific consideration given to experimentally measured gait stride interval time series. The ideal fractal signals generated in the numerical analysis are constrained under varying lengths and biases indicative of a range of physiologically conceivable fractal signals. This analysis is to complement previous investigations of fractal characteristics in healthy and pathological gait stride interval time series, with which this study is compared. Results The results of our analysis showed that the averaged wavelet coefficient method consistently yielded the most accurate results. Comparison with Existing Methods: Class dependent methods proved to be unsuitable for physiological time series. Detrended fluctuation analysis as most prevailing method in the literature exhibited large estimation variances. Conclusions The comparative numerical analysis and experimental applications provide a thorough basis for determining an appropriate and robust method for measuring and comparing a physiologically meaningful biomarker, the spectral index β. In consideration of the constraints of application, we note the significant drawbacks of detrended fluctuation analysis and conclude that the averaged wavelet coefficient method can provide reasonable consistency and accuracy for characterizing these fractal time series. PMID:24200509

  18. meso-Phenyltetrabenzotriazaporphyrin based double-decker lanthanide(III) complexes: synthesis, structure, spectral properties and electrochemistry.

    PubMed

    Pushkarev, Victor E; Kalashnikov, Valery V; Tolbin, Alexander Yu; Trashin, Stanislav A; Borisova, Nataliya E; Simonov, Sergey V; Rybakov, Victor B; Tomilova, Larisa G; Zefirov, Nikolay S

    2015-10-01

    A series of half-sandwich and sandwich-type lanthanide(III) complexes have been prepared using tetrabenzotriazaporphyrin ligands. Reaction of 27-phenyl-29H,31H-tetrabenzo[b,g,l,q][5,10,15]-triazaporphyrin (PhTBTAPH2, 1) with salts [LnX3]·nH2O (Ln = Eu (a), Lu (b); X = OAc, acac) afforded the single- and homoleptic double-deckers (PhTBTAP)LnOAc (2) and (PhTBTAP)2Ln (3) respectively. Heteroleptic double-decker compounds (PhTBTAP)LnPc (4a,b) were obtained upon interaction of 1 with the corresponding Ln mono(phthalocyaninates). An unexpected formation of partially and completely dephenylated co-products 5 and 6 has been detected in the synthesis of sandwich 3, while the possibility of the dearylation of the half-sandwich compound 2 has been demonstrated as well. A more predictable yet firstly observed formation of the triple-decker compound (PhTBTAP)3Eu2 (7) has also been found. Structural studies of 3 supported by 1H NMR spectra, XRD analysis and DFT theoretical calculations reveal that the Eu complex 3a is formed as a single isomer, while the lutetium compound 3b represents an inseparable mixture of two rotational isomers with virtually identical spectral characteristics. The double-decker compounds 3 and 4 reveal intrinsic UV-Vis/NIR absorption as well as peculiar electrochromic behavior. The heteroleptic derivatives 4 generally show intermediate spectral and electrochemical properties with respect to their homoleptic relatives. PMID:26332086

  19. Spectral structure of pressure measurements made in a combustion duct. [jet engine noise

    NASA Technical Reports Server (NTRS)

    Miles, J. H.; Raftopoulos, D. D.

    1980-01-01

    A model for acoustic plane wave propagation in a combustion duct through a confined, flowing gas containing soot particles is presented. The model takes into account only heat transfer between the gas and soot particles. As a result, the model depends on only a single parameter which can be written as the ratio of the soot particle thermal relaxation time to the soot particle mass fraction. The model yields expressions for the attenuation and dispersion of the plane wave which depends only on this single parameter. The model was used to calculate pressure spectra in a combustion duct. The results were compared with measured spectra. For particular values of the single free parameter, the calculated spectra resemble the measured spectra. Consequently, the model, to this extent, explains the experimental measurements and provides some insight into the number and type of particles.

  20. The molecular structure of difluoroisocyanato silane: A combined microwave spectral and theoretical study

    NASA Astrophysics Data System (ADS)

    Guirgis, Gamil A.; Wang, Zichao; Lirjoni, Jonel; Palmer, Michael H.; Obenchain, Daniel A.; Peebles, Rebecca A.; Peebles, Sean A.

    2010-11-01

    The microwave (MW) spectrum of HF 2SiNCO (1) has been obtained and analyzed in the I r representation for C S symmetry. The rotational constants (RC) are: A 7111.28104(179), B 1565.77581(49) and C 1347.52275(77) MHz; the centrifugal distortion constants are: Δ J 2.661(11), Δ JK 455.44(25), δ J 0.4237(51), ϕ K -54.96(29) kHz; the 14N nuclear quadrupole coupling constants are: χ aa +1.8833(27) and ( χ bb - χ cc) -0.0214(58) MHz. The low value for ( χ bb - χ cc) implies a nearly linear SiNC structure, while the experimental A value is only consistent with cis-HSiNC and trans-SiNCO orientations. The MW analysis was assisted by calculations of the equilibrium structure. Whilst small bases give a linear SiNCO skeleton, a 6-311G ++ (3df,3pd) basis set calculation shows that the molecule is quasi-linear for all four methodologies: DFT, MP2, MP4 or CCSD(T). However, all these methods find the lowest energy conformer has trans-HSiNC and trans-SiNCO dihedral angles, although the energy difference is very small. The internal rotation barrier for the HF 2Si group is less than 1 cm -1, with the lower energy conformer having a trans-HSiNC moiety. The calculated SiNC angles for the cis-HSiNC conformer are: 171.2 (B3LYP), 167.7 (MP2), 154.9 (MP4) and 154.6° (CCSD(T)), with differences up to 9° (MP2) in the trans-series. The potential energy (PE) surface for SiNC bending ( x) is unsymmetrical, but the differences from a symmetric form are very small. A B3LYP study leads to a polynomial fit of the SiNC angle ( x, radians) with the energy ( E, cm -1), where E = 1993(536) x2 - 422(134) x4 + 27(10) x6 - 0.5(2) x8; the alternating signs indicate a double minimum potential. We have re-determined the PE surfaces for silyl group rotation for several other isocyanates using similar methods.

  1. Platform to investigate aqueous outflow system structure and pressure-dependent motion using high-resolution spectral domain optical coherence tomography

    PubMed Central

    Hariri, Sepideh; Johnstone, Murray; Jiang, Yi; Padilla, Steven; Zhou, Zhehai; Reif, Roberto; Wang, Ruikang K.

    2014-01-01

    Abstract. The aqueous outflow system (AOS) is responsible for maintaining normal intraocular pressure (IOP) in the eye. Structures of the AOS have an active role in regulating IOP in healthy eyes and these structures become abnormal in the eyes with glaucoma. We describe a newly developed system platform to obtain high-resolution images of the AOS structures. By incorporating spectral domain optical coherence tomography (SD-OCT), the platform allows us to systematically control, image, and quantitate the responses of AOS tissue to pressure with a millisecond resolution of pulsed flow. We use SD-OCT to image radial limbal segments from the surface of the trabecular meshwork (TM) with a spatial resolution of ∼5  μm in ex vivo nonhuman primate eyes. We carefully insert a cannula into Schlemm’s canal (SC) to control both pressures and flow rates. The experimental results demonstrate the capability of the platform to visualize the unprecedented details of AOS tissue components comparable to that delivered by scanning electron microscopy, as well as to delineate the complex pressure-dependent relationships among the TM, structures within the SC, and collector channel ostia. The described technique provides a new means to characterize the anatomic and pressure-dependent relationships of SC structures, particularly the active motion of collagenous elements at collector channel ostia; such relationships have not previously been amenable to study. Experimental findings suggest that continuing improvements in the OCT imaging of the AOS may provide both insights into the glaucoma enigma and improvements in its management. PMID:25349094

  2. Computation of dispersion relations for axially symmetric guided waves in cylindrical structures by means of a spectral decomposition method.

    PubMed

    Höhne, Christian; Prager, Jens; Gravenkamp, Hauke

    2015-12-01

    In this paper, a method to determine the complex dispersion relations of axially symmetric guided waves in cylindrical structures is presented as an alternative to the currently established numerical procedures. The method is based on a spectral decomposition into eigenfunctions of the Laplace operator on the cross-section of the waveguide. This translates the calculation of real or complex wave numbers at a given frequency into solving an eigenvalue problem. Cylindrical rods and plates are treated as the asymptotic cases of cylindrical structures and used to generalize the method to the case of hollow cylinders. The presented method is superior to direct root-finding algorithms in the sense that no initial guess values are needed to determine the complex wave numbers and that neither starting at low frequencies nor subsequent mode tracking is required. The results obtained with this method are shown to be reasonably close to those calculated by other means and an estimate for the achievable accuracy is given. PMID:26126952

  3. Synthesis, structure, spectral, thermal analyses and DFT calculation of a hydrogen bonded crystal: 2-Aminopyrimidinium dihydrogenphosphate monohydrate

    NASA Astrophysics Data System (ADS)

    Thangarasu, S.; Suresh Kumar, S.; Athimoolam, S.; Sridhar, B.; Asath Bahadur, S.; Shanmugam, R.; Thamaraichelvan, A.

    2014-09-01

    A proton transfer complex of 2-aminopyrimidine with phosphoric acid was synthesized and crystallized. Single crystal X-ray studies, the vibrational spectral analysis using Laser Raman and FT-IR spectroscopy in the range of 4000-400 cm-1, UV-Vis-NIR studies and thermogravimetric analyses were carried out in the solid crystalline form. The single crystal X-ray studies shows that the crystal packing is dominated by Nsbnd H⋯O and Osbnd H⋯O hydrogen bonds leading to a hydrogen bonded ensemble. The two dimensional cationic layers, connected through the centrosymmetric anionic dimer of R22(8) motif, is extending along ab plane of the crystal leading to zig-zag infinite chain C21(6) and C22(6) motifs. To investigate the strength of the hydrogen bonds, vibrational spectral studies were adopted and the shifting of bands due to the intermolecular interactions were analyzed. Density Functional Theory (DFT) using the B3LYP function with the 6-311++G(d,p) basis set was applied to the solid state molecular geometry obtained from single crystal X-ray studies. The optimized molecular geometry and computed vibrational spectra are compared with experimental results which shows appreciable agreement. NBO analysis has been carried out by DFT level. In this study explains charge delocalization of the present molecule which shows the possible biological/pharmaceutical activity of the molecule. The number of normal modes were also attempted by the factor group analysis method. It is evident that the influence of extensive intermolecular hydrogen bonds reduces the Td symmetry of the phosphate anion to the lower C2v symmetry. The existence of exothermic peaks in DTA iterate the breaking of intermolecular hydrogen bonds and the phase change of the crystal. The presence of water molecule is also confirmed in the thermal analyses.

  4. Structural, spectral, linear and nonlinear optical properties of new nonlinear optical L-histidinium trichloroacetate crystals.

    PubMed

    Raj, S Gokul; Kumar, G Ramesh; Raghavalu, Thenneti; Kumar, P; Mohan, R; Jayavel, R

    2006-12-01

    Single crystals of a new histidinium salt: L-histidinium trichloroacetate {abbreviated as LHTCA; [(C(3)N(2)H(4))CH(2)CH(NH(3))(CO(2))](+)CCl(3)COO(-)} were grown by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in a non-centrosymmetric space group P2(1) of monoclinic system with cell parameters a=5.4505(18) A, b=25.769(8) A, c=9.210(2) A and beta=99.98(2) degrees. The vibrational structure of the compound confirms the presence of various functional groups in the molecule. The UV-vis-NIR spectrum shows a good transparency in the whole of the region from ultraviolet to near IR. The Kurtz powder SHG measurement confirms the frequency doubling of the crystal. Thermal behaviour of the crystals has been investigated by DSC analysis. These preliminary results suggest that LHTCA crystal can act as a potential and promising candidate for frequency doubling applications even from the near UV region to the near IR. PMID:16716647

  5. Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

    NASA Astrophysics Data System (ADS)

    Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

    2015-08-01

    We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

  6. Structural characterization and EPR spectral studies on mononuclear copper(II) complex of saccharin with ethylnicotinate

    NASA Astrophysics Data System (ADS)

    Uçar, İbrahim; Bozkurt, Esat; Kazak, Canan; Bulut, Ahmet

    2009-02-01

    Mononuclear copper(II) saccharinate (sac) complex containing ethylnicotinate (enc), [Cu(enc) 2(sac) 2(H 2O)]·1.4H 2O has been synthesized and characterized by spectroscopic (IR, UV-vis, EPR), X-ray diffraction technique and electrochemical methods. It crystallizes in the tetragonal crystal systems with space group I4 1cd and Z = 8. The copper(II) ion presents a CuN 4O distorted square pyramidal coordination. Based on EPR and optical absorption studies, spin-Hamiltonian and bonding parameters have been calculated. The g-values, calculated for title complex in polycrystalline state at 298 K and in frozen DMF (110 K), indicate the presence of the unpaired electron in the d orbital. The evaluated metal-ligand bonding parameters showed strong in-plane σ and in-plane π-bonding. Some comparisons with related structures are made and the most important features of its IR spectrum were also discussed. The cyclic voltammogram of the title complex investigated in DMF (dimethylformamide) solution exhibits only metal centred electroactivity in the potential range ±1.25 V vs. Ag/AgCl reference electrode.

  7. Synthesis, crystal structure, and spectral studies of 10-(2-Benzothiazolylazo)-9-phenanthrol

    SciTech Connect

    Davydov, V. V.; Sokol, V. I.; Polyanskaya, N. A.; Linko, R. V. Ryabov, M. A.; Sergienko, V. S.

    2012-03-15

    10-(2-Benzothiazolylazo)-9-phenanthrol (L) is prepared by a reaction of 2-hydrazinobenzothiazol with 9,10-phenanthrenequinone. The crystal and molecular structure of the L{center_dot}CHCl{sub 3} solvate is determined by X-ray diffraction. The data of the X-ray diffraction study, as well as IR, {sup 1}H NMR, and electronic absorption spectra, indicate that in the crystal state and solutions the L molecule exists in the form of a quinohydrazone tautomer (b) (s-trans, cis) stabilized by the intramolecular N{sub 2}-HN{sub 2} Horizontal-Ellipsis O1 hydrogen bond. The 'mobile' H atom is located at the N2 atom of the azo group. The benzothiazolyl and phenanthrenequinone fragments are nearly coplanar. Spectroscopic criteria for the state of L in various media are determined based on the data of IR, {sup 1}H NMR, and electronic absorption spectroscopy and the results of the Pariser-Parr-Pople quantum-chemical calculations.

  8. Facile synthesis, structural elucidation and spectral analysis of pyrrole 4-imidazole derivatives

    NASA Astrophysics Data System (ADS)

    Singh, R. N.; Rawat, Poonam; Baboo, Vikas

    2015-12-01

    In this work pyrrole 4-imidazole derivatives (3A-3D): benzimidazoles and pyrrole 4-imidazoline have been synthesized by condensation, cyclization and oxidation of ethyl 4-formyl-3,5-dimethyl-1H-pyrrole carboxylate and phenylene diamine derivatives/ethylene diamine. The structure of these biheterocyclic compounds have been derived by elemental and spectroscopic - IR, UV, MS, 1H and 13C NMR analysis as well as theoretical study. The static first hyperpolarizability, β0 values for pyrrole 4-imidazole derivatives, (3A-3D) have been calculated as 10.901 × 10-31, 19.607 × 10-31, 40.323 × 10-31, 5.686 × 10-31 esu, respectively. The gradual increase in β0 value of synthesized pyrrole-benzimidazole derivatives from 3A to 3C is due to addition of acceptors -Cl atom in 3B to -NO2 group in 3C on benzimidazole side. The experimental absorption spectra found to be in UV region and the high β0 values show that the synthesized pyrrole-imidazoles are suitable as non-linear optical (NLO) materials.

  9. Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative

    NASA Astrophysics Data System (ADS)

    Evecen, Meryem; Duru, Gülcan; Tanak, Hasan; Ağar, Ayşen Alaman

    2016-08-01

    The isoindoline compound, 2-(3-chloro-4-(4-chlorophenoxy)phenyl)isoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P21/c with a = 20.441 (3) Å, b = 4.0258 (4) Å, c = 23.836 (2) Å, β = 121.918 (7)° and Z = 4. The molecular structure and vibrational frequencies in the ground state were calculated using the density functional theory method (B3LYP) with 6-311++G(d,p) basis set. The results obtained from the optimization and vibrational analyses are agree with the experimental results. Using the TD-DFT method, electronic absorption spectra have been calculated, and they are compatible with the experimental ones. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β) values of the compound were calculated theoretically. The first hyperpolarizability of the molecule shows that the compound can be a good candidate of nonlinear optical material. In addition, DFT calculations of the compound, atomic charges, molecular electrostatic potential and thermodynamic properties were also performed at B3LYP/6-311++G(d,p) level of theory.

  10. Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal.

    PubMed

    Sasikala, V; Sajan, D; Vijayan, N; Chaitanya, K; Babu Raj, M S; Selin Joy, B H

    2014-04-01

    Single crystal of l-tartaric acid (LTA) has been grown by slow evaporation technique. The experimental and theoretical studies on molecular structure, vibrational spectra, electronic absorption spectra and non-linear optical property of the crystal are studied. The FT-IR, FT-Raman and UV-Vis-NIR experimental spectra of LTA crystal have been recorded in the range 400-4000cm(-1), 100-3700cm(-1) and 190-1100nm, respectively. Density functional theory calculations with B3LYP/6-311++G(d,p) basis sets was used to determine ground state molecular geometries, vibrational frequencies, ICT interactions, Mulliken population analysis on atomic charge, HOMO-LUMO analysis, non-linear optical response properties and thermodynamic properties for LTA and the results were discussed. Vibrational analysis confirms the formation of intramolecular OH⋯O hydrogen bonding. The stability of the molecule has been analyzed using NBO analysis. The results of electronic absorptions in gas phase and water phase LTA were calculated using TD-DFT method. The third-order nonlinear absorption behaviour of LTA was studied using open aperture Z-scan technique, with 5ns laser pulses at 532nm and the nonlinear absorption coefficient of the grown crystal was measured. The predicted NLO properties, UV absorption and Z-scan studies indicate that LTA is an attractive material for laser frequency doubling and optical limiting applications. PMID:24394529

  11. Image inpainting on the basis of spectral structure from 2-D nonharmonic analysis.

    PubMed

    Hasegawa, Masaya; Kako, Takahiro; Hirobayashi, Shigeki; Misawa, Tadanobu; Yoshizawa, Toshio; Inazumi, Yasuhiro

    2013-08-01

    The restoration of images by digital inpainting is an active field of research and such algorithms are, in fact, now widely used. Conventional methods generally apply textures that are most similar to the areas around the missing region or use a large image database. However, this produces discontinuous textures and thus unsatisfactory results. Here, we propose a new technique to overcome this limitation by using signal prediction based on the nonharmonic analysis (NHA) technique proposed by the authors. NHA can be used to extract accurate spectra, irrespective of the window function, and its frequency resolution is less than that of the discrete Fourier transform. The proposed method sequentially generates new textures on the basis of the spectrum obtained by NHA. Missing regions from the spectrum are repaired using an improved cost function for 2D NHA. The proposed method is evaluated using the standard images Lena, Barbara, Airplane, Pepper, and Mandrill. The results show an improvement in MSE of about 10-20 compared with the examplar-based method and good subjective quality. PMID:23549889

  12. Integration of spectral domain optical coherence tomography with microperimetry generates unique datasets for the simultaneous identification of visual function and retinal structure in ophthalmological applications

    NASA Astrophysics Data System (ADS)

    Koulen, Peter; Gallimore, Gary; Vincent, Ryan D.; Sabates, Nelson R.; Sabates, Felix N.

    2011-06-01

    Conventional perimeters are used routinely in various eye disease states to evaluate the central visual field and to quantitatively map sensitivity. However, standard automated perimetry proves difficult for retina and specifically macular disease due to the need for central and steady fixation. Advances in instrumentation have led to microperimetry, which incorporates eye tracking for placement of macular sensitivity values onto an image of the macular fundus thus enabling a precise functional and anatomical mapping of the central visual field. Functional sensitivity of the retina can be compared with the observed structural parameters that are acquired with high-resolution spectral domain optical coherence tomography and by integration of scanning laser ophthalmoscope-driven imaging. Findings of the present study generate a basis for age-matched comparison of sensitivity values in patients with macular pathology. Microperimetry registered with detailed structural data performed before and after intervention treatments provides valuable information about macular function, disease progression and treatment success. This approach also allows for the detection of disease or treatment related changes in retinal sensitivity when visual acuity is not affected and can drive the decision making process in choosing different treatment regimens and guiding visual rehabilitation. This has immediate relevance for applications in central retinal vein occlusion, central serous choroidopathy, age-related macular degeneration, familial macular dystrophy and several other forms of retina related visual disability.

  13. Interaction of anisole with 3α-hydroxy-5β-cholan-24-oic acid macrolides. Part 1. Comparative 1H NMR spectral investigation

    NASA Astrophysics Data System (ADS)

    Lappalainen, Kari V.; Kolehmainen, Erkki T.; Šaman, David

    1995-08-01

    1H NMR spectral investigation on the interaction of anisole (methoxybenzene) with five different (varying by ring size and substitution) cyclic 3α-hydroxy-5β-cholan-24-oic acid macrolides were performed. For 3α-hydroxy-5β-cholan-24-oic acid (lithocholic acid) macrolides (from triolide to pentolide) no effect was observed. In contrast, for 7α-trifluoroacetyloxy (7α-TFA) substituted lithocholate triolide obtained from chenodeoxycholic acid and for 12α-trifluoroacetyloxy (12α-TFA) substituted lithocholate triolide obtained from deoxycholic acid, clear site specific effects were observed. In the case of the 7α-TFA derivative, the aromatic guest causes the strongest up-field shift on the angular methyl 19 at the A/B ring junction of the steroid unit, and in 12α-TFA isomer the strongest effect is directed at the angular methyl 18 located at the C/D ring junction of the steroid skeleton. These findings are discussed in terms of steric factors and the size and flexibility of the cavity of the host molecule. Molecular mechanics is used in modeling the structures of three triolides.

  14. Synthesis, spectral, crystal structure, thermal behavior, antimicrobial and DNA cleavage potential of two octahedral cadmium complexes: A supramolecular structure

    NASA Astrophysics Data System (ADS)

    Montazerozohori, M.; Musavi, S. A.; Masoudiasl, A.; Naghiha, A.; Dusek, M.; Kucerakova, M.

    2015-02-01

    Two new cadmium(II) complexes with the formula of CdL2(NCS)2 and CdL2(N3)2 (in which L is 2,2-dimethyl-N,N‧-bis-(3-phenyl-allylidene)-propane-1,3-diamine) have been synthesized and characterized by elemental analysis, molar conductivity measurements, FT/IR, UV-Visible, 1H and 13C NMR spectra and X-ray studies. The crystal structure analysis of CdL2(NCS)2 indicated that it crystallizes in orthorhombic system with space group of Pbca. Two Schiff base ligands are bonded to cadmium(II) ion as N2-donor chelate. Coordination geometry around the cadmium ion was found to be partially distorted octahedron. The Cd-Nimine bond distances are found in the range of 2.363(2)-2.427(2) Å while the Cd-Nisothiocyanate bond distances are 2.287(2) Å and 2.310(2) Å. The existence of C-H⋯π and C-H⋯S interactions in the CdL2(NCS)2 crystal leads to a supramolecular structure in its network. Then cadmium complexes were screened in vitro for their antibacterial and antifungal activities against two Gram-negative and two Gram-positive bacteria and also against Candida albicans as a fungus. Moreover, the compounds were subjected for DNA-cleavage potential by gel electrophoresis method. Finally thermo-gravimetric analysis of the complexes was applied for thermal behavior studies and then some thermo-kinetics activation parameters were evaluated.

  15. Comparing the three-dimensional structures of Dicistroviridae IGR IRES RNAs with other viral RNA structures.

    PubMed

    Kieft, Jeffrey S

    2009-02-01

    The intergenic region (IGR) internal ribosome entry site (IRES) RNAs do not require any of the canonical translation initiation factors to recruit the ribosome to the viral RNA, they eliminate the need for initiator tRNA, and they begin translation from the A-site. The function of these IRESs depends on a specific three-dimensional folded RNA structure. Thus, a complete understanding of the mechanisms of action of these IRESs requires that we understand their structure in detail. Recently, the structures of both domains of the IGR IRES RNAs were solved by X-ray crystallography, providing the first glimpse into an entire IRES RNA structure. Here, I present an analysis of these structures, emphasizing how the structures explain many aspects of IGR IRES function, discussing how these structures have similarities to motifs found in other viral RNAs, and illustrating how these structures give rise to new mechanistic hypotheses. PMID:18672012

  16. Global Full-Waveform Tomography Using the Spectral Element Method: New Constraints on the Structure of Earth's Interior

    NASA Astrophysics Data System (ADS)

    French, Scott Winfield

    The radially anisotropic shear-velocity structure of the earth's mantle provides a critical window on the interior dynamics of the planet, with isotropic variations interpretable in terms of thermal and compositional heterogeneity and anisotropy in terms of flow. Indeed, more than 30 years after the advent of global seismic tomography, many open questions remain regarding the dual roles of temperature and composition in shaping mantle convection, as well as interactions between different dominant scales of convective phenomena. To this end, we use full-waveform inversion of the long-period teleseismic wavefield to image radially anisotropic shear-wave velocity at the scale of the entire globe. In particular, we use a technique which we have termed the "hybrid" waveform-inversion approach, which combines the accuracy and generality of the spectral finite element method (SEM) for forward modeling of the global wavefield, with non-linear asymptotic coupling theory for efficient inverse modeling. This hybrid technique helps considerably in making SEM-based global waveform inversion tractable, as it allows for the use of a rapidly converging Gauss-Newton scheme for optimization of the underlying seismic model. We take additional steps to reduce the cost of these inversions using novel techniques for treatment of the earth's crust. Namely, naive modeling of thinly layered crustal structure can lead to an overly restrictive time-stability condition in the SEM, which in turn drives up the cost these simulations. Instead, taking advantage of the physics of long-period wave propagation, we introduce alternative parameterizations of crustal structure which appear identical to the wavefield, but relax these constraints on stability. We approach this imaging problem in an iterative fashion, hoping to learn something about the earth's interior at each step. First, we present our work focused on the upper mantle and transition zone (≤ 800km depth) in the form of the global

  17. Photoacoustic Study on the Structural Variation of Titania Nanomaterials Using the Pr (III) Ion as a Spectral Probe

    NASA Astrophysics Data System (ADS)

    Zhang, H. X.; Liu, R. Y.; Yang, Y. T.; Wu, X. W.; Zhang, S. Y.; Liu, X. J.

    2016-06-01

    In this work, Pr^{3+}-doped titania nanomaterials were prepared by a sol-gel method. The structural variations of the samples during the phase transitions were studied by using the Pr^{3+} ion as a photoacoustic spectral probe. The result shows that for the gel sample heated at 80°C, the coordination environment of Pr^{3+} is similar to that of its aqueous ion. The f-f transitions of Pr^{3+} exhibit a continuous red shift along with the gel-to-anatase transition, indicating an increase of the `degree of covalency' for the Pr^{3+} bonding. For the sample calcined at 1100°C, however, the f-f transitions of Pr^{3+} show obvious blue shift. This can be attributed to the segregation of Pr^{3+} ions to the external surface during the anatase-to-rutile transition, forming Pr4Ti9O_{24}. The stabilization effect of the doped Pr^{3+ }ions on the anatase phase of the samples is also discussed.

  18. Synthesis, structural and spectral properties of diarylamino-functionalized pyrene derivatives via Buchwald-Hartwig amination reaction

    NASA Astrophysics Data System (ADS)

    Hu, Jian-Yong; Feng, Xing; Seto, Nobuyuki; Do, Jung-Hee; Zeng, Xi; Tao, Zhu; Yamato, Takehiko

    2013-03-01

    A new series of diarylamino-functionalized pyrene derivatives, namely, 1-(N,N-diarylamino)-substituted pyrenes (7), isomer of 1,6-bis- and 1,8-bis(N,N-diarylamino)-substituted pyrenes (8/9) and 1,3,6,8-tetrakis(N,N-diarylamino)-substituted pyrenes (10) have been synthesized. The structures of these synthesized compounds were determined on the basis of spectral data and elemental analysis. All compounds 7-10 have bright fluorescent emissions from sky-blue to green in solution condition (λmax = 464-500 nm in CH2Cl2) and high emission efficiency (Φf = 0.84-0.96 in dichloromethane). All compounds have high thermal stability and good solubility in common organic solvents. The electronic properties of these compounds were determined by spectroscopic methods such as UV-vis absorption spectroscopy and fluorescence emission spectroscopy. Clear evidences were obtained that the longest wavelength bands of these compounds are bathochromically red-shifted as the number of the diarylamino-substituent increased.

  19. Spectral and Spread Spectral Teleportation

    SciTech Connect

    Humble, Travis S

    2010-01-01

    We report how quantum information encoded into the spectral degree of freedom of a single-photon state is teleported using a finite spectrally entangled biphoton state. We further demonstrate how the bandwidth of a teleported waveform can be controllably and coherently dilated using a spread spectral variant of teleportation. We present analytical fidelities for spectral and spread spectral teleportation when complex-valued Gaussian states are prepared using a proposed experimental approach, and we discuss the utility of these techniques for integrating broad-bandwidth photonic qubits with narrow-bandwidth receivers in quantum communication systems.

  20. Emission intensity in the visible and IR spectral ranges from Si-based structures formed by direct bonding with simultaneous doping with erbium (Er) and europium (Eu)

    SciTech Connect

    Mezdrogina, M. M. Kostina, L. S.; Beliakova, E. I.; Kuzmin, R. V.

    2013-09-15

    The photo- and electroluminescence spectra of silicon-based structures formed by direct bonding with simultaneous doping with rare-earth metals are studied. It is shown that emission in the visible and IR spectral ranges can be obtained from n-Si:Er/p-Si and n-Si:Eu/p-Si structures fabricated by the method suggested in the study. The results obtained make this method promising for the fabrication of optoelectronic devices.

  1. Spectral clustering with epidemic diffusion.

    PubMed

    Smith, Laura M; Lerman, Kristina; Garcia-Cardona, Cristina; Percus, Allon G; Ghosh, Rumi

    2013-10-01

    Spectral clustering is widely used to partition graphs into distinct modules or communities. Existing methods for spectral clustering use the eigenvalues and eigenvectors of the graph Laplacian, an operator that is closely associated with random walks on graphs. We propose a spectral partitioning method that exploits the properties of epidemic diffusion. An epidemic is a dynamic process that, unlike the random walk, simultaneously transitions to all the neighbors of a given node. We show that the replicator, an operator describing epidemic diffusion, is equivalent to the symmetric normalized Laplacian of a reweighted graph with edges reweighted by the eigenvector centralities of their incident nodes. Thus, more weight is given to edges connecting more central nodes. We describe a method that partitions the nodes based on the componentwise ratio of the replicator's second eigenvector to the first and compare its performance to traditional spectral clustering techniques on synthetic graphs with known community structure. We demonstrate that the replicator gives preference to dense, clique-like structures, enabling it to more effectively discover communities that may be obscured by dense intercommunity linking. PMID:24229231

  2. Spectral clustering with epidemic diffusion

    NASA Astrophysics Data System (ADS)

    Smith, Laura M.; Lerman, Kristina; Garcia-Cardona, Cristina; Percus, Allon G.; Ghosh, Rumi

    2013-10-01

    Spectral clustering is widely used to partition graphs into distinct modules or communities. Existing methods for spectral clustering use the eigenvalues and eigenvectors of the graph Laplacian, an operator that is closely associated with random walks on graphs. We propose a spectral partitioning method that exploits the properties of epidemic diffusion. An epidemic is a dynamic process that, unlike the random walk, simultaneously transitions to all the neighbors of a given node. We show that the replicator, an operator describing epidemic diffusion, is equivalent to the symmetric normalized Laplacian of a reweighted graph with edges reweighted by the eigenvector centralities of their incident nodes. Thus, more weight is given to edges connecting more central nodes. We describe a method that partitions the nodes based on the componentwise ratio of the replicator's second eigenvector to the first and compare its performance to traditional spectral clustering techniques on synthetic graphs with known community structure. We demonstrate that the replicator gives preference to dense, clique-like structures, enabling it to more effectively discover communities that may be obscured by dense intercommunity linking.

  3. Nano structure zinc (II) Schiff base complexes of a N3-tridentate ligand as new biological active agents: Spectral, thermal behaviors and crystal structure of zinc azide complex

    NASA Astrophysics Data System (ADS)

    Montazerozohori, M.; Mojahedi Jahromi, S.; Masoudiasl, A.; McArdle, P.

    2015-03-01

    In this work, synthesis of some new five coordinated zinc halide/pseudo-halide complexes of a N3-tridentate ligand is presented. All complexes were subjected to spectroscopic and physical methods such as FT-IR, UV-visible, 1H and 13C NMR spectra, thermal analyses and conductivity measurements for identification. Based on spectral data, the general formula of ZnLX2 (X = Cl-, Br-, I-, SCN- and N3-) was proposed for the zinc complexes. Zinc complexes have been also prepared in nano-structure sizes under ultrasonic irradiation. X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were applied for confirmation of nano-structure character for the complexes. Among the complexes, zinc azide complex structure was analyzed by X-ray crystallography. This complex crystallizes as a triplet in trigonal system with space group of P31. The coordination sphere around the zinc center is well shown as a distorted trigonal bipyramidal with three nitrogen atoms from Schiff base ligand and two terminal azide nitrogen atoms attached to zinc ion. Various intermolecular interactions such as Nsbnd H⋯N, Csbnd H⋯N and Csbnd H⋯π hydrogen bonding interactions stabilize crystalline lattice so that they causes a three dimensional supramolecular structure for the complex. In vitro screening of the compounds for their antimicrobial activities showed that ZnLI2, ZnL(N3)2, ZnLCl2 and ZnL(NCS)2 were found as the most effective compound against bacteria of Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa and Escherichia coli respectively. Also ZnLI2 and ZnLCl2 complexes were found more effective against two selected fungi than others. Finally, thermal behaviors of the zinc complexes showed that they are decomposed via 2-4 thermal steps from room temperature up to 1000 °C.

  4. Synthesis, spectral (IR, UV-Vis and variable temperature NMR) characterization and crystal structure of (N-benzyl-N-furfuryldithicarbamato-S,S‧)(thiocyanato-N)(triphenylphosphine)nickel(II)

    NASA Astrophysics Data System (ADS)

    Valarmathi, P.; Thirumaran, S.; Sarmal, Lovely; Kant, Rajni

    2014-08-01

    Planar (N-benzyl-N-furfuryldithiocarbamato-S,S‧)(thiocyanato-N)(triphenylphospine)nickel(II), [Ni(bfdtc)(NCS)(PPh3)], (1) was prepared from bis(N-benzyl-N-furfuryldithiocarbamato-S,S‧)nickel(II), [Ni(bfdtc)2], (2) and characterized by elemental analysis, cyclic voltammetry, electronic, IR and variable temperature 1H and 13C NMR spectra. For complex 1, the thioureide vCsbnd N value is shifted to higher wavenumber compared to 2 and N13CS2 carbon signal observed for 1 is additionally shielded compared to the parent complex 2, suggesting increased strength of the thioureide bond due to the presence of the π-accepting phosphine. In the room temperature 13C NMR spectrum of 1, two pseudo doublets are observed in the aliphatic region. Variable temperature 13C NMR spectral studies suggest that the fast thiocyanate exchange appears to be responsible for the appearance of pseudo doublets. Single crystal X-ray structural analysis of 1 and 2 confirm the presence of four coordinated nickel in a distorted square planar arrangement with the NiS2PN and NiS4 chromophores, respectively. The Nisbnd S bonds are symmetric in 2 (2.1914(14) and 2.2073(13) Å). But significant asymmetry in Nisbnd S bond distances was observed in 1 (2.2202(8) Å and 2.1841 Å). This observation clearly supports the less effective trans effect of SCN- over PPh3. Cyclic voltammetric studies revealed easier reduction of nickel(II) to nickel(I) in complex 1 compared to 2.

  5. Synthesis, spectral (IR, UV-Vis and variable temperature NMR) characterization and crystal structure of (N-benzyl-N-furfuryldithicarbamato-S,S')(thiocyanato-N)(triphenylphosphine)nickel(II).

    PubMed

    Valarmathi, P; Thirumaran, S; Sarmal, Lovely; Kant, Rajni

    2014-08-14

    Planar (N-benzyl-N-furfuryldithiocarbamato-S,S')(thiocyanato-N)(triphenylphospine)nickel(II), [Ni(bfdtc)(NCS)(PPh3)], (1) was prepared from bis(N-benzyl-N-furfuryldithiocarbamato-S,S')nickel(II), [Ni(bfdtc)2], (2) and characterized by elemental analysis, cyclic voltammetry, electronic, IR and variable temperature (1)H and (13)C NMR spectra. For complex 1, the thioureide vCN value is shifted to higher wavenumber compared to 2 and N(13)CS2 carbon signal observed for 1 is additionally shielded compared to the parent complex 2, suggesting increased strength of the thioureide bond due to the presence of the π-accepting phosphine. In the room temperature (13)C NMR spectrum of 1, two pseudo doublets are observed in the aliphatic region. Variable temperature (13)C NMR spectral studies suggest that the fast thiocyanate exchange appears to be responsible for the appearance of pseudo doublets. Single crystal X-ray structural analysis of 1 and 2 confirm the presence of four coordinated nickel in a distorted square planar arrangement with the NiS2PN and NiS4 chromophores, respectively. The NiS bonds are symmetric in 2 (2.1914(14) and 2.2073(13)Å). But significant asymmetry in NiS bond distances was observed in 1 (2.2202(8)Å and 2.1841Å). This observation clearly supports the less effective trans effect of SCN(-) over PPh3. Cyclic voltammetric studies revealed easier reduction of nickel(II) to nickel(I) in complex 1 compared to 2. PMID:24747850

  6. Principal Component Analysis Coupled with Artificial Neural Networks—A Combined Technique Classifying Small Molecular Structures Using a Concatenated Spectral Database

    PubMed Central

    Gosav, Steluţa; Praisler, Mirela; Birsa, Mihail Lucian

    2011-01-01

    In this paper we present several expert systems that predict the class identity of the modeled compounds, based on a preprocessed spectral database. The expert systems were built using Artificial Neural Networks (ANN) and are designed to predict if an unknown compound has the toxicological activity of amphetamines (stimulant and hallucinogen), or whether it is a nonamphetamine. In attempts to circumvent the laws controlling drugs of abuse, new chemical structures are very frequently introduced on the black market. They are obtained by slightly modifying the controlled molecular structures by adding or changing substituents at various positions on the banned molecules. As a result, no substance similar to those forming a prohibited class may be used nowadays, even if it has not been specifically listed. Therefore, reliable, fast and accessible systems capable of modeling and then identifying similarities at molecular level, are highly needed for epidemiological, clinical, and forensic purposes. In order to obtain the expert systems, we have preprocessed a concatenated spectral database, representing the GC-FTIR (gas chromatography-Fourier transform infrared spectrometry) and GC-MS (gas chromatography-mass spectrometry) spectra of 103 forensic compounds. The database was used as input for a Principal Component Analysis (PCA). The scores of the forensic compounds on the main principal components (PCs) were then used as inputs for the ANN systems. We have built eight PC-ANN systems (principal component analysis coupled with artificial neural network) with a different number of input variables: 15 PCs, 16 PCs, 17 PCs, 18 PCs, 19 PCs, 20 PCs, 21 PCs and 22 PCs. The best expert system was found to be the ANN network built with 18 PCs, which accounts for an explained variance of 77%. This expert system has the best sensitivity (a rate of classification C = 100% and a rate of true positives TP = 100%), as well as a good selectivity (a rate of true negatives TN = 92.77%). A

  7. [Review of digital ground object spectral library].

    PubMed

    Zhou, Xiao-Hu; Zhou, Ding-Wu

    2009-06-01

    A higher spectral resolution is the main direction of developing remote sensing technology, and it is quite important to set up the digital ground object reflectance spectral database library, one of fundamental research fields in remote sensing application. Remote sensing application has been increasingly relying on ground object spectral characteristics, and quantitative analysis has been developed to a new stage. The present article summarized and systematically introduced the research status quo and development trend of digital ground object reflectance spectral libraries at home and in the world in recent years. Introducing the spectral libraries has been established, including desertification spectral database library, plants spectral database library, geological spectral database library, soil spectral database library, minerals spectral database library, cloud spectral database library, snow spectral database library, the atmosphere spectral database library, rocks spectral database library, water spectral database library, meteorites spectral database library, moon rock spectral database library, and man-made materials spectral database library, mixture spectral database library, volatile compounds spectral database library, and liquids spectral database library. In the process of establishing spectral database libraries, there have been some problems, such as the lack of uniform national spectral database standard and uniform standards for the ground object features as well as the comparability between different databases. In addition, data sharing mechanism can not be carried out, etc. This article also put forward some suggestions on those problems. PMID:19810544

  8. Structure of haptoglobin heavy chain and other serine protease homologs by comparative model building

    SciTech Connect

    Grer, J.

    1980-10-01

    Proteins often occur in families whose structure is closely similar, even though the proteins may come from widely different sources and have quite distinct functions. It would be useful to be able to construct the three-dimensional structure of these proteins from the known structure of one or more of them without having to solve the structure of each protein ab initio. We have been using comparative model building to derive the structure of an unusual protein of the trypsin-like serine protease family. We have recently extended this comparison to include other serine protease homologs for which a primary structure is available. To generate structures for the different members of the serine protease family, it is necessary to extract the common structural features of the molecule. Fortunately, three independently determined protein structures are available: schymotrypsin, trypsin, and elastase. These three structures were compared in detail and the structurally conserved regions in all three, mainly the BETA-sheet and the ..cap alpha..-helix, were identified. The variable portions occur in the loops on the surface of the molecule. By using these structures, the primary sequences of these three proteins were aligned. From this alignment, it is clear that sequence homology between the proteins occurs mainly in the structurally conserved regions of the molecule, while the variable portions show very little sequence homology.

  9. Spectral fitting inversion of low-frequency normal modes with self-coupling and cross-coupling of toroidal and spheroidal multiplets: Numerical experiments to estimate the isotropic and anisotropic velocity structures

    NASA Astrophysics Data System (ADS)

    Oda, Hitoshi

    2016-03-01

    The aspherical structure of the Earth is described in terms of lateral heterogeneity and anisotropy of the P- and S-wave velocities, density heterogeneity, ellipticity and rotation of the Earth, and undulation of the discontinuity interfaces of the seismic wave velocities. Its structure significantly influences the normal mode spectra of the Earth's free oscillation in the form of cross-coupling between toroidal and spheroidal multiplets and self-coupling between the singlets forming them. Thus, the aspherical structure must be conversely estimated from the free oscillation spectra influenced by the cross-coupling and self-coupling. In the present study, we improve a spectral fitting inversion algorithm which was developed in a previous study to retrieve the global structures of the isotropic and anisotropic velocities of the P and S waves from the free oscillation spectra. The main improvement is that the geographical distribution of the intensity of the S-wave azimuthal anisotropy is represented by a non-linear combination of structure coefficients for the anisotropic velocity structure, whereas in the previous study it was expanded into a generalized spherical harmonic series. Consequently, the improved inversion algorithm reduces the number of unknown parameters that must be determined compared to the previous inversion algorithm, and employs a one-step inversion method by which the structure coefficients for the isotropic and anisotropic velocities are directly estimated from the fee oscillation spectra. The applicability of the improved inversion is examined by several numerical experiments using synthetic spectral data, which are produced by supposing a variety of isotropic and anisotropic velocity structures, earthquake source parameters and station-event pairs. Furthermore, the robustness of the inversion algorithm is investigated with respect to the back-ground noise contaminating the spectral data as well as truncating the series expansions by finite

  10. Spectral fitting inversion of low-frequency normal modes with self-coupling and cross-coupling of toroidal and spheroidal multiplets: numerical experiments to estimate the isotropic and anisotropic velocity structures

    NASA Astrophysics Data System (ADS)

    Oda, Hitoshi

    2016-06-01

    The aspherical structure of the Earth is described in terms of lateral heterogeneity and anisotropy of the P- and S-wave velocities, density heterogeneity, ellipticity and rotation of the Earth and undulation of the discontinuity interfaces of the seismic wave velocities. Its structure significantly influences the normal mode spectra of the Earth's free oscillation in the form of cross-coupling between toroidal and spheroidal multiplets and self-coupling between the singlets forming them. Thus, the aspherical structure must be conversely estimated from the free oscillation spectra influenced by the cross-coupling and self-coupling. In the present study, we improve a spectral fitting inversion algorithm which was developed in a previous study to retrieve the global structures of the isotropic and anisotropic velocities of the P and S waves from the free oscillation spectra. The main improvement is that the geographical distribution of the intensity of the S-wave azimuthal anisotropy is represented by a nonlinear combination of structure coefficients for the anisotropic velocity structure, whereas in the previous study it was expanded into a generalized spherical harmonic series. Consequently, the improved inversion algorithm reduces the number of unknown parameters that must be determined compared to the previous inversion algorithm and employs a one-step inversion method by which the structure coefficients for the isotropic and anisotropic velocities are directly estimated from the fee oscillation spectra. The applicability of the improved inversion is examined by several numerical experiments using synthetic spectral data, which are produced by supposing a variety of isotropic and anisotropic velocity structures, earthquake source parameters and station-event pairs. Furthermore, the robustness of the inversion algorithm is investigated with respect to the back-ground noise contaminating the spectral data as well as truncating the series expansions by finite terms

  11. Macro- and microscopic spectral-polarization characteristics of the structure of normal and abnormally located chordae tendianeae of left ventricular

    NASA Astrophysics Data System (ADS)

    Malyk, Yu. Yu.; Prydij, O. G.; Zymnyakov, D. A.; Alonova, M. V.; Ushakova, O. V.

    2013-12-01

    The morphological peculiarities of TS mitral valve of the heart of man in normal and abnormal spaced strings of the left ventricle and the study of their structural features depending on the location was studied. There are given the results of comparative statistics, correlation and fractal study population Mueller-matrix images (MMI) of healthy and abnormal (early forms that are not diagnosed by histological methods) BT normal and abnormally located tendon strings left ventricle of the human heart. Abnormalities in the structure of the wings, tendon strings (TS), mastoid muscle (MM) in inconsistencies elements and harmonized operation of all valve complex shown in the features of the polarization manifestations of it laser images.

  12. Preparation and Absorption Spectral Property of a Multifunctional Water-Soluble Azo Compound with D-π-A Structure, 4-(4- Hydroxy-1-Naphthylazo)Benzoic Acid

    NASA Astrophysics Data System (ADS)

    Hu, L.; Lv, H.; Xie, C. G.; Chang, W. G.; Yan, Z. Q.

    2015-07-01

    A multifunctional water-soluble azo dye with the D-π-A conjugated structure, 4-(4-hydroxy-1-naphthylazo) benzoic acid ( HNBA), was designed and synthesized using 1-naphanol as the electron donator, benzoic acid as the electron acceptor, and -N=N- as the bridging group. After its structure was characterized by FTIR, 1H NMR, and element analysis, the UV-Vis absorption spectral performance of the target dye was studied in detail. The results showed that the dye, combining hydroxyl group, azo group, and carboxyl group, possessed excellent absorption spectral properties (ɛ = 1.2·104 l·mol-1·cm-1) changing with pH and solvents. In particular, in polar and protonic water, it had excellent optical response to some metal ions, i.e., Fe3+ and Pb2+, which might make it a latent colorimetric sensor for detecting heavy metal ions.

  13. Multilevel Structural Equation Models for the Analysis of Comparative Data on Educational Performance

    ERIC Educational Resources Information Center

    Goldstein, Harvey; Bonnet, Gerard; Rocher, Thierry

    2007-01-01

    The Programme for International Student Assessment comparative study of reading performance among 15-year-olds is reanalyzed using statistical procedures that allow the full complexity of the data structures to be explored. The article extends existing multilevel factor analysis and structural equation models and shows how this can extract richer…

  14. Synthesis, NMR spectral and structural studies on mixed ligand complexes of Pd(II) dithiocarbamates: First structural report on palladium(II) dithiocarbamate with SCN-ligand

    NASA Astrophysics Data System (ADS)

    Prakasam, Balasubramaniam Arul; Lahtinen, Manu; Peuronen, Anssi; Muruganandham, Manickavachagam; Kolehmainen, Erkki; Haapaniemi, Esa; Sillanpää, Mika

    2016-03-01

    Three new mixed ligand complexes of palladium(II) dithiocarbamates; [Pd(4-dpmpzdtc)(PPh3)(SCN)] (1), [Pd(4-dpmpzdtc)(PPh3)Cl] (2) and [Pd(bzbudtc)(PPh3)Cl] (3), (where, 4-dpmpzdtc = 4-(diphenylmethyl)piperazinecarbodithioato anion, bzbudtc = N-benzyl-N-butyldithiocarbamato anion and PPh3 = triphenylphosphine) have been synthesized from their respective parent dithiocarbamates by ligand exchange reactions and characterized by IR and NMR (1H, 13C and 31P) spectroscopy. IR and NMR spectral data support the isobidentate coordination of the dithiocarbamate ligands in all complexes (1-3) in solid and in solution, respectively. Single crystal diffraction analysis of complexes 1-3 evidences that all three complexes are exhibiting distorted square planar geometry. The Pd-S distances in 1-3 vary in accordance with the differences in trans influences of PPh3, SCN- and Cl- and it is in the order of PPh3 > SCN- > and Cl-. Interchange of the anionic auxiliary ligand (SCN- to Cl-) induces asymmetry to the dithiocarbamate-metal bonds. Thioureide C-N bond distances are short in 1-3, supporting a contribution of thioureide form to the structures. The observed distortions in the square planar geometry for 1-3, are in the order of 1 > 2 > 3.

  15. Evaluation of Various Spectral Inputs for Estimation of Forest Biochemical and Structural Properties from Airborne Imaging Spectroscopy Data

    NASA Astrophysics Data System (ADS)

    Homolová, L.; Janoutová, R.; Malenovský, Z.

    2016-06-01

    In this study we evaluated various spectral inputs for retrieval of forest chlorophyll content (Cab) and leaf area index (LAI) from high spectral and spatial resolution airborne imaging spectroscopy data collected for two forest study sites in the Czech Republic (beech forest at Štítná nad Vláří and spruce forest at Bílý Kříž). The retrieval algorithm was based on a machine learning method - support vector regression (SVR). Performance of the four spectral inputs used to train SVR was evaluated: a) all available hyperspectral bands, b) continuum removal (CR) 645 - 710 nm, c) CR 705 - 780 nm, and d) CR 680 - 800 nm. Spectral inputs and corresponding SVR models were first assessed at the level of spectral databases simulated by combined leaf-canopy radiative transfer models PROSPECT and DART. At this stage, SVR models using all spectral inputs provided good performance (RMSE for Cab < 10 μg cm-2 and for LAI < 1.5), with consistently better performance for beech over spruce site. Since application of trained SVRs on airborne hyperspectral images of the spruce site produced unacceptably overestimated values, only the beech site results were analysed. The best performance for the Cab estimation was found for CR bands in range of 645 - 710 nm, whereas CR bands in range of 680 - 800 nm were the most suitable for LAI retrieval. The CR transformation reduced the across-track bidirectional reflectance effect present in airborne images due to large sensor field of view.

  16. A multiwavelength study of the Magellanic-type galaxy NGC 4449 - I. Modelling the spectral energy distribution, the ionization structure and the star formation history

    NASA Astrophysics Data System (ADS)

    Karczewski, O. Ł.; Barlow, M. J.; Page, M. J.; Kuin, N. P. M.; Ferreras, I.; Baes, M.; Bendo, G. J.; Boselli, A.; Cooray, A.; Cormier, D.; De Looze, I.; Galametz, M.; Galliano, F.; Lebouteiller, V.; Madden, S. C.; Pohlen, M.; Rémy-Ruyer, A.; Smith, M. W. L.; Spinoglio, L.

    2013-05-01

    We present an integrated photometric spectral energy distribution (SED) of the Magellanic-type galaxy NGC 4449 from the far-ultraviolet (UV) to the submillimetre, including new observations acquired by the Herschel Space Observatory. We include integrated UV photometry from the Swift Ultraviolet and Optical Telescope using a measurement technique which is appropriate for extended sources with coincidence loss. In this paper, we examine the available multiwavelength data to infer a range of ages, metallicities and star formation rates for the underlying stellar populations, as well as the composition and the total mass of dust in NGC 4449. Our analysis of the global optical spectrum of NGC 4449 fitted using the spectral fitting code STARLIGHT suggests that the majority of stellar mass resides in old (≳1 Gyr old) and metal-poor (Z/Z⊙ ˜ 0.2) populations, with the first onset of star formation activity deduced to have taken place at an early epoch, approximately 12 Gyr ago. A simple chemical evolution model, suitable for a galaxy continuously forming stars, suggests a ratio of carbon to silicate dust mass comparable to that of the Large Magellanic Cloud over the inferred time-scales. We present an iterative scheme, which allows us to build an in-depth and multicomponent representation of NGC 4449 `bottom-up', taking advantage of the broad capabilities of the photoionization and radiative transfer code MOCASSIN (MOnte CArlo SimulationS of Ionized Nebulae). We fit the observed SED, the global ionization structure and the emission line intensities, and infer a recent star formation rate of 0.4 M⊙ yr- 1 and a total stellar mass of ≈ 1 × 109 M⊙ emitting with a bolometric luminosity of 5.7 × 109 L⊙. Our fits yield a total dust mass of 2.9 ± 0.5 × 106 M⊙ including 2 per cent attributed to polycyclic aromatic hydrocarbons. We deduce a dust to gas mass ratio of 1/190 within the modelled region. While we do not consider possible additional contributions from

  17. Biosimilar structural comparability assessment by NMR: from small proteins to monoclonal antibodies.

    PubMed

    Japelj, Boštjan; Ilc, Gregor; Marušič, Jaka; Senčar, Jure; Kuzman, Drago; Plavec, Janez

    2016-01-01

    Biosimilar drug products must have a demonstrated similarity with respect to the reference product's molecules in order to ensure both the effectiveness of the drug and the patients' safety. In this paper the fusion framework of a highly sensitive NMR fingerprinting approach for conformational changes and mathematically-based biosimilarity metrics is introduced. The final goal is to translate the complex spectral information into biosimilarity scores, which are then used to estimate the degree of similarity between the biosimilar and the reference product. The proposed method was successfully applied to a small protein, i.e., filgrastim (neutropenia treatment), which is the first biosimilar approved in the United States, and a relatively large protein, i.e., monoclonal antibody rituximab (lymphoma treatment). This innovative approach introduces a new level of sensitivity to structural changes that are induced by, e.g., a small pH shift or other changes in the protein formulation. PMID:27578487

  18. Biosimilar structural comparability assessment by NMR: from small proteins to monoclonal antibodies

    PubMed Central

    Japelj, Boštjan; Ilc, Gregor; Marušič, Jaka; Senčar, Jure; Kuzman, Drago; Plavec, Janez

    2016-01-01

    Biosimilar drug products must have a demonstrated similarity with respect to the reference product’s molecules in order to ensure both the effectiveness of the drug and the patients’ safety. In this paper the fusion framework of a highly sensitive NMR fingerprinting approach for conformational changes and mathematically-based biosimilarity metrics is introduced. The final goal is to translate the complex spectral information into biosimilarity scores, which are then used to estimate the degree of similarity between the biosimilar and the reference product. The proposed method was successfully applied to a small protein, i.e., filgrastim (neutropenia treatment), which is the first biosimilar approved in the United States, and a relatively large protein, i.e., monoclonal antibody rituximab (lymphoma treatment). This innovative approach introduces a new level of sensitivity to structural changes that are induced by, e.g., a small pH shift or other changes in the protein formulation. PMID:27578487

  19. Sublimation of Ices Containing Organics and/or Minerals and Implications for Icy Bodies Surface Structure and Spectral Properties

    NASA Astrophysics Data System (ADS)

    Poch, O.; Pommerol, A.; Jost, B.; Yoldi, Z.; Carrasco, N.; Szopa, C.; Thomas, N.

    2015-12-01

    The surfaces of many objects in the Solar System comprise substantial quantities of water ice either in pure form or mixed with minerals and/or organic molecules. Sublimation is a process responsible for shaping and changing the reflectance properties of these objects. We present laboratory data on the evolution of the structure and the visible and near-infrared spectral reflectance of icy surfaces made of mixtures of water ice and non-volatile components (complex organic matter and silicates), as they undergo sublimation of the water ice under low temperature and pressure conditions (Poch et al., under review). We prepared icy surfaces which are potential analogues of ices found on comets, icy satellites or trans-neptunian objects (TNOs). The experiments were carried out in the SCITEAS simulation setup recently built as part of the Laboratory for Outflow Studies of Sublimating Materials (LOSSy) at the University of Bern (Pommerol et al., 2015a). As the water ice sublimated, we observed in situ the formation of a sublimation lag deposit, or sublimation mantle, made of the non-volatiles at the top of the samples. The texture (porosity, internal cohesiveness etc.), the activity (outbursts and ejection of mantle fragments) and the spectro-photometric properties of this mantle are found to differ strongly depending on the chemical nature of the non-volatiles, the size of their particles, the way they are mixed with the volatile component and the dust/ice mass ratio. The results also indicate how the band depths of the sub-surface water ice evolve during the build-up of the sublimation mantle. These data provide useful references for interpreting remote-sensing observations of Rosetta (see Pommerol et al., 2015b), and also New Horizons. Poch, O., et al., under review in IcarusPommerol, A., et al., 2015a, Planet. Space Sci. 109-110, 106-122. http://dx.doi.org/10.1016/j.pss.2015.02.004Pommerol, A., et al., 2015b, Astronomy and Astrophysics, in press. http://dx.doi.org/10.1051/0004-6361/201525977

  20. Monte Carlo modelling of photodynamic therapy treatments comparing clustered three dimensional tumour structures with homogeneous tissue structures.

    PubMed

    Campbell, C L; Wood, K; Brown, C T A; Moseley, H

    2016-07-01

    We explore the effects of three dimensional (3D) tumour structures on depth dependent fluence rates, photodynamic doses (PDD) and fluorescence images through Monte Carlo radiation transfer modelling of photodynamic therapy. The aim with this work was to compare the commonly used uniform tumour densities with non-uniform densities to determine the importance of including 3D models in theoretical investigations. It was found that fractal 3D models resulted in deeper penetration on average of therapeutic radiation and higher PDD. An increase in effective treatment depth of 1 mm was observed for one of the investigated fractal structures, when comparing to the equivalent smooth model. Wide field fluorescence images were simulated, revealing information about the relationship between tumour structure and the appearance of the fluorescence intensity. Our models indicate that the 3D tumour structure strongly affects the spatial distribution of therapeutic light, the PDD and the wide field appearance of surface fluorescence images. PMID:27273196

  1. Monte Carlo modelling of photodynamic therapy treatments comparing clustered three dimensional tumour structures with homogeneous tissue structures

    NASA Astrophysics Data System (ADS)

    Campbell, C. L.; Wood, K.; Brown, C. T. A.; Moseley, H.

    2016-07-01

    We explore the effects of three dimensional (3D) tumour structures on depth dependent fluence rates, photodynamic doses (PDD) and fluorescence images through Monte Carlo radiation transfer modelling of photodynamic therapy. The aim with this work was to compare the commonly used uniform tumour densities with non-uniform densities to determine the importance of including 3D models in theoretical investigations. It was found that fractal 3D models resulted in deeper penetration on average of therapeutic radiation and higher PDD. An increase in effective treatment depth of 1 mm was observed for one of the investigated fractal structures, when comparing to the equivalent smooth model. Wide field fluorescence images were simulated, revealing information about the relationship between tumour structure and the appearance of the fluorescence intensity. Our models indicate that the 3D tumour structure strongly affects the spatial distribution of therapeutic light, the PDD and the wide field appearance of surface fluorescence images.

  2. [Research on ground scenery spectral radiation source with tunable spectra].

    PubMed

    Xiang, Jin-rong; Ren, Jian-wei; Li, Bao-yong; Wan, Zhi; Liu, Ze-xun; Liu, Hong-xing; Li, Xian-sheng; Sun, Jing-xu

    2015-02-01

    A spectrum-tunable ground scenery spectrum radiation source, using LEDs and bromine tungsten lamp as luminescence media, was introduced. System structure and control of the spectrum radiation source was expounded in detail. In order to simulate various ground scenery spectrum distribution with different shapes, a ground scenery spectral database was established in the control system. An improved genetic algorithm was proposed, and a large number of ground scenery spectra were produced by the simulator. Spectral similarity and the average spectral matching error of several typical ground scenery spectra were further analyzed. Spectral similarity of red bands, green bands, blue bands and near-infrared spectral band also was discussed. When the radiance of the target was 50 W x (m2 x sr)(-1), the average spectral matching error was less than 10% and spectral similarity was greater than 0.9, up to 0.983. Spectral similarity of red band, green band, blue band and near-infrared band (especially green band and near-infrared band) was less than that of full-band. Compared with blue band and red band, spectral similarity of green band and near-infrared band low-amplitude maximum can rearch 50%. Ground scenery spectrum radiation source can be used as radiometric calibration source for optical remote sensor, and calibration error, which is caused by objectives and calibration sources spectral mismatch, can be effectively reduced. PMID:25970881

  3. Comparative structural analysis of the caspase family with other clan CD cysteine peptidases

    PubMed Central

    McLuskey, Karen; Mottram, Jeremy C.

    2015-01-01

    Clan CD forms a structural group of cysteine peptidases, containing seven individual families and two subfamilies of structurally related enzymes. Historically, it is most notable for containing the mammalian caspases, on which the structures of the clan were founded. Interestingly, the caspase family is split into two subfamilies: the caspases, and a second subfamily containing both the paracaspases and the metacaspases. Structural data are now available for both the paracaspases and the metacaspases, allowing a comprehensive structural analysis of the entire caspase family. In addition, a relative plethora of structural data has recently become available for many of the other families in the clan, allowing both the structures and the structure–function relationships of clan CD to be fully explored. The present review compares the enzymes in the caspase subfamilies with each other, together with a comprehensive comparison of all the structural families in clan CD. This reveals a diverse group of structures with highly conserved structural elements that provide the peptidases with a variety of substrate specificities and activation mechanisms. It also reveals conserved structural elements involved in substrate binding, and potential autoinhibitory functions, throughout the clan, and confirms that the metacaspases are structurally diverse from the caspases (and paracaspases), suggesting that they should form a distinct family of clan CD peptidases. PMID:25697094

  4. Effect of Bioaccumulation of Cs and Sr Natural Isotopes on Foliar Structure and Plant Spectral Reflectance of Indian Mustard (Brassica juncea)

    SciTech Connect

    Maruthi Sridhar, Y.S.B.B.; Han, F.X.; Monts, D.L.; Diehl, S.V.

    2008-07-01

    The objectives of this study are: 1.) evaluate the capacity of Indian mustard (Brassica juncea) for uptake and accumulation of Cs and Sr natural isotopes; 2.) identify foliar structural and other physiological changes (biomass, relative water content, etc.) resulting from the accumulation of these two elements; and 3.) monitor Cs and Sr uptake and bioaccumulation process by spectral reflectance. Potted Indian mustard plants were exposed to different concentrations of Cs (50 and 600 ppm) and Sr (50 and 300 ppm) natural isotopes in solution form for 23 days. Bioaccumulation of Cs and Sr was found in the order of leaves > stems > roots for both Cs- and Sr-treated plants. The highest leaf Sr accumulation is observed to be 2708 mg kg{sup -1}, and the highest leaf Cs accumulation is 12251 mg kg{sup -1}. High translocation efficiency for both elements is documented by shoot/root concentration ratios greater than one. Relative water content (RWC) of the plants showed a significant (p < 0.05) decrease in Cs-treated plants. Cs accumulation also affected the pigment concentration and internal structure of the leaf and the spectral characteristics of plants. Within the applied concentration range, Sr accumulation resulted in no significant changes in RWC, structural and spectral characteristics of mustard plants. Cs shoot concentration showed significant negative correlation with relative water content RWC (r = -0.88) and Normalized Difference Vegetation Index (NDVI) (r = -0.68) of plant shoots. The canopy spectral reflectance and NDVI analysis clearly revealed (p < 0.05) the stress caused by Cs accumulation. (authors)

  5. Comparative analysis of different uni- and multi-variate methods for estimation of vegetation water content using hyper-spectral measurements

    NASA Astrophysics Data System (ADS)

    Mirzaie, M.; Darvishzadeh, R.; Shakiba, A.; Matkan, A. A.; Atzberger, C.; Skidmore, A.

    2014-02-01

    Assessment of vegetation water content is critical for monitoring vegetation condition, detecting plant water stress, assessing the risk of forest fires and evaluating water status for irrigation. The main objective of this study was to investigate the performance of various mono- and multi-variate statistical methods for estimating vegetation water content (VWC) from hyper-spectral data. Hyper-spectral data is influenced by multi-collinearity because of a large number of (independent) spectral bands being modeled by a small number of (dependent) biophysical variables. Therefore, some full spectrum methods that are known to be suitable for analyzing multi-collinear data set were chosen. Canopy spectral reflectance was obtained with a GER 3700 spectro-radiometer (400-2400 nm) in a laboratory setting and VWC was measured by calculating wet/dry weight difference per unit of ground area (g/m2) of each plant canopy (n = 95). Three multivariate statistical methods were applied to estimate VWC: (1) partial least square regression, (2) artificial neural network and (3) principal component regression. They were selected to minimize the problem related to multi-collinearity. For comparison, uni-variate techniques including narrow band ratio water index (RWI), normalized difference water index (NDWI), second soil adjusted vegetation index (SAVI2) and transferred soil adjusted vegetation index (TSAVI) were applied. For each type of vegetation index, all two-band combinations were evaluated to determine the best band combination. Validation of the methods was based on the cross validation procedure and using three statistical indicators: R2, RMSE and relative RMSE. The cross-validated results identified PLSR as the regression model providing the most accurate estimates of VWC among the various methods. The result revealed that this model is highly recommended for use with multi-collinear datasets (RCV2=0.94, RRMSECV = 0.23). Principal component regression exhibited the lowest

  6. A comparative study of the timing and the spectral properties during two similar outbursts of 2010 & 2011 of H 1743-322

    NASA Astrophysics Data System (ADS)

    Debnath, Dipak; Nandi, Anuj; Chakrabarti, Sandip Kumar

    2012-07-01

    The Galactic black hole candidate H 1743-322 exhibited two X-ray outbursts in August 2010 and April 2011. The nature (light curve, evolution of quasi-periodic oscillation frequency, spectral evolution, etc.) of these two successive outbursts, which continued for around two months each, are very similar. Similar to other transient black hole candidates, this source also exhibited quasi-periodic oscillations (QPOs) in power-density spectra. Also, similar to other outbursting black hole candidates (for e.g., GX 339-4, GRO J1655-40, XTE J155-564 etc.), this source showed the evolutions of the QPO frequencies during both the rising and declining phases of both the outbursts. During the outbursts, four spectral states are observed: hard, hard-intermediate, soft-intermediate and soft. During these both outbursts, evolution of these spectral states are observed in a cyclic order: hard → hard-intermediate → soft-intermediate → soft → soft-intermediate → hard-intermediate → hard. Using the same argument as in Mandal and Chakrabarti (2010), we show that this hysteresis behaviour cannot be achieved by changing a single parameter, namely the accretion disk of the Keplerian disk and requires the variation of the rates of both the low angular momentum halo (sub-Keplerian) and the Keplerian Disk.

  7. Advanced spectral signature discrimination algorithm

    NASA Astrophysics Data System (ADS)

    Chakravarty, Sumit; Cao, Wenjie; Samat, Alim

    2013-05-01

    This paper presents a novel approach to the task of hyperspectral signature analysis. Hyperspectral signature analysis has been studied a lot in literature and there has been a lot of different algorithms developed which endeavors to discriminate between hyperspectral signatures. There are many approaches for performing the task of hyperspectral signature analysis. Binary coding approaches like SPAM and SFBC use basic statistical thresholding operations to binarize a signature which are then compared using Hamming distance. This framework has been extended to techniques like SDFC wherein a set of primate structures are used to characterize local variations in a signature together with the overall statistical measures like mean. As we see such structures harness only local variations and do not exploit any covariation of spectrally distinct parts of the signature. The approach of this research is to harvest such information by the use of a technique similar to circular convolution. In the approach we consider the signature as cyclic by appending the two ends of it. We then create two copies of the spectral signature. These three signatures can be placed next to each other like the rotating discs of a combination lock. We then find local structures at different circular shifts between the three cyclic spectral signatures. Texture features like in SDFC can be used to study the local structural variation for each circular shift. We can then create different measure by creating histogram from the shifts and thereafter using different techniques for information extraction from the histograms. Depending on the technique used different variant of the proposed algorithm are obtained. Experiments using the proposed technique show the viability of the proposed methods and their performances as compared to current binary signature coding techniques.

  8. New insight into RNase P RNA structure from comparative analysis of the archaeal RNA.

    PubMed Central

    Harris, J K; Haas, E S; Williams, D; Frank, D N; Brown, J W

    2001-01-01

    A detailed comparative analysis of archaeal RNase P RNA structure and a comparison of the resulting structural information with that of the bacterial RNA reveals that the archaeal RNase P RNAs are strikingly similar to those of Bacteria. The differences between the secondary structure models of archaeal and bacterial RNase P RNA have largely disappeared, and even variation in the sequence and structure of the RNAs are similar in extent and type. The structure of the cruciform (P7-11) has been reevaluated on the basis of a total of 321 bacterial and archaeal sequences, leading to a model for the structure of this region of the RNA that includes an extension to P11 that consistently organizes the cruciform and adjacent highly-conserved sequences. PMID:11233979

  9. Azide derivatized anticancer agents of Vitamin K 3: X-ray structural, DSC, resonance spectral and API studies

    NASA Astrophysics Data System (ADS)

    Badave, Kirti; Patil, Yogesh; Gonnade, Rajesh; Srinivas, Darbha; Dasgupta, Rajan; Khan, Ayesha; Rane, Sandhya

    2011-12-01

    Compound 1 [1-imino (acetyl hydrazino)-Vitamin K 3], displays valence tautomerically related electronic isomers as Form I and Form II. Form I exhibits 2D packing fragment with 1D ribbon chains of N-H⋯O hydrogen bonds and shows EPR silent features. While Form II is EPR active and exhibits biradical nature with double quantum transitions at g = 2.0040. 1H NMR of compound 2, [1-imino (hydrazino carboxylate)-Vitamin K 3] and Form II exhibit π delocalization via resonance assisted H-bonding [RAHB] effect compared to Form I. Molecular interactions in Form I and II are visualized by DSC. The electronic structures of compounds 1 and 2 have been correlated to their API values by measuring anticancer activities, mitochondrial potentials and DNA shearing patterns. Form II and compound 2 indicate mitochondria mediated apoptosis (˜75% cell death) while Form I causes 35% cell death.

  10. S-functions, spectral functions of hyperbolic geometry, and vertex operators with applications to structure for Weyl and orthogonal group invariants

    NASA Astrophysics Data System (ADS)

    Bytsenko, A. A.; Chaichian, M.

    2016-06-01

    In this paper we analyze the quantum homological invariants (the Poincaré polynomials of the slN link homology). In the case when the dimensions of homologies of appropriate topological spaces are precisely known, the procedure of the calculation of the Kovanov-Rozansky type homology, based on the Euler-Poincaré formula can be appreciably simplified. We express the formal character of the irreducible tensor representation of the classical groups in terms of the symmetric and spectral functions of hyperbolic geometry. On the basis of Labastida-Mariño-Ooguri-Vafa conjecture, we derive a representation of the Chern-Simons partition function in the form of an infinite product in terms of the Ruelle spectral functions (the cases of a knot, unknot, and links have been considered). We also derive an infinite-product formula for the orthogonal Chern-Simons partition functions and analyze the singularities and the symmetry properties of the infinite-product structures.

  11. Life comparative analysis of energy consumption and CO₂ emissions of different building structural frame types.

    PubMed

    Kim, Sangyong; Moon, Joon-Ho; Shin, Yoonseok; Kim, Gwang-Hee; Seo, Deok-Seok

    2013-01-01

    The objective of this research is to quantitatively measure and compare the environmental load and construction cost of different structural frame types. Construction cost also accounts for the costs of CO₂ emissions of input materials. The choice of structural frame type is a major consideration in construction, as this element represents about 33% of total building construction costs. In this research, four constructed buildings were analyzed, with these having either reinforced concrete (RC) or steel (S) structures. An input-output framework analysis was used to measure energy consumption and CO₂ emissions of input materials for each structural frame type. In addition, the CO₂ emissions cost was measured using the trading price of CO₂ emissions on the International Commodity Exchange. This research revealed that both energy consumption and CO₂ emissions were, on average, 26% lower with the RC structure than with the S structure, and the construction costs (including the CO₂ emissions cost) of the RC structure were about 9.8% lower, compared to the S structure. This research provides insights through which the construction industry will be able to respond to the carbon market, which is expected to continue to grow in the future. PMID:24227998

  12. Comparative analysis of seismic response characteristics of pile-soil-structure interaction system

    NASA Astrophysics Data System (ADS)

    Kong, Desen; Luan, Maotian; Wang, Weiming

    2006-01-01

    The study on the earthquake-resistant performance of a pile-soil-structure interaction system is a relatively complicated and primarily important issue in civil engineering practice. In this paper, a computational model and computation procedures for pile-supported structures, which can duly consider the pile-soil interaction effect, are established by the finite element method. Numerical implementation is made in the time domain. A simplified approximation for the seismic response analysis of pile-soil-structure systems is briefly presented. Then a comparative study is performed for an engineering example with numerical results computed respectively by the finite element method and the simplified method. Through comparative analysis, it is shown that the results obtained by the simplified method well agree with those achieved by the finite element method. The numerical results and findings will offer instructive guidelines for earthquake-resistant analysis and design of pile-supported structures.

  13. Satellite structures in the spectral functions of the two-dimensional electron gas in semiconductor quantum wells: A GW plus cumulant study

    NASA Astrophysics Data System (ADS)

    Lischner, Johannes; Vigil-Fowler, Derek; Louie, Steven G.

    2014-03-01

    We present theoretical calculations for the spectral functions and single-particle densities of states of the two-dimensional electron gas in semiconductor quantum wells at different electron densities using the GW plus cumulant method. We compare our results to GW only calculations and find significant differences in the description of the satellites between the two theories: While GW theory predicts the existence of a plasmaron excitation, no such excitation is found in GW plus cumulant theory. We compare our results to experimental tunneling spectra from semiconductor quantum wells and find good agreement for the satellite properties.

  14. A comparative overview of modal testing and system identification for control of structures

    NASA Technical Reports Server (NTRS)

    Juang, J.-N.; Pappa, R. S.

    1988-01-01

    A comparative overview is presented of the disciplines of modal testing used in structural engineering and system identification used in control theory. A list of representative references from both areas is given, and the basic methods are described briefly. Recent progress on the interaction of modal testing and control disciplines is discussed. It is concluded that combined efforts of researchers in both disciplines are required for unification of modal testing and system identification methods for control of flexible structures.

  15. Examining the structural evolution of bicarbonate-water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies.

    PubMed

    Wen, Hui; Hou, Gao-Lei; Liu, Yi-Rong; Wang, Xue-Bin; Huang, Wei

    2016-07-14

    Bicarbonate plays a crucial biochemical role in the physiological pH buffering system and also has important atmospheric implications. In the current study, HCO3(-)(H2O)n (n = 0-13) clusters were successfully produced via electrospray ionization of the corresponding bulk salt solution, and were characterized by negative ion photoelectron spectroscopy and theoretical calculations. Photoelectron spectra reveal that the electron binding energy monotonically increases with the cluster size up to n = 10 and remains largely the same after n > 10. The photo-detaching feature of the solute HCO3(-) itself, which dominates in the small clusters, diminishes with the increase of water coverage. Based on the charge distribution and molecular orbital analyses, the universal high electron binding energy tail that dominates in the larger clusters can be attributed to the ionization of water. Thus, the transition of ionization from the solute to the solvent at a size larger than n = 10 has been observed. Extensive theoretical structural search based on the basin-hopping unbiased method was carried out, and a plethora of low energy isomers have been obtained for each medium and large-sized cluster. By comparing the simulated photoelectron spectra and calculated electron binding energies with the experiments, as well as by comparing the simulated infrared spectra with previously reported IR spectra, the best fit structures and the structural evolutionary routes are presented. The nature of bicarbonate-water interactions is mainly electrostatic as implied by electron localization function (ELF) analysis. PMID:27302736

  16. Comparing Broad-Band and Red Edge-Based Spectral Vegetation Indices to Estimate Nitrogen Concentration of Crops Using Casi Data

    NASA Astrophysics Data System (ADS)

    Wang, Yanjie; Liao, Qinhong; Yang, Guijun; Feng, Haikuan; Yang, Xiaodong; Yue, Jibo

    2016-06-01

    In recent decades, many spectral vegetation indices (SVIs) have been proposed to estimate the leaf nitrogen concentration (LNC) of crops. However, most of these indices were based on the field hyperspectral reflectance. To test whether they can be used in aerial remote platform effectively, in this work a comparison of the sensitivity between several broad-band and red edge-based SVIs to LNC is investigated over different crop types. By using data from experimental LNC values over 4 different crop types and image data acquired using the Compact Airborne Spectrographic Imager (CASI) sensor, the extensive dataset allowed us to evaluate broad-band and red edge-based SVIs. The result indicated that NDVI performed the best among the selected SVIs while red edge-based SVIs didn't show the potential for estimating the LNC based on the CASI data due to the spectral resolution. In order to search for the optimal SVIs, the band combination algorithm has been used in this work. The best linear correlation against the experimental LNC dataset was obtained by combining the 626.20nm and 569.00nm wavebands. These wavelengths correspond to the maximal chlorophyll absorption and reflection position region, respectively, and are known to be sensitive to the physiological status of the plant. Then this linear relationship was applied to the CASI image for generating an LNC map, which can guide farmers in the accurate application of their N fertilization strategies.

  17. Beyond leaf color: Comparing camera-based phenological metrics with leaf biochemical, biophysical, and spectral properties throughout the growing season of a temperate deciduous forest

    NASA Astrophysics Data System (ADS)

    Yang, Xi; Tang, Jianwu; Mustard, John F.

    2014-03-01

    Plant phenology, a sensitive indicator of climate change, influences vegetation-atmosphere interactions by changing the carbon and water cycles from local to global scales. Camera-based phenological observations of the color changes of the vegetation canopy throughout the growing season have become popular in recent years. However, the linkages between camera phenological metrics and leaf biochemical, biophysical, and spectral properties are elusive. We measured key leaf properties including chlorophyll concentration and leaf reflectance on a weekly basis from June to November 2011 in a white oak forest on the island of Martha's Vineyard, Massachusetts, USA. Concurrently, we used a digital camera to automatically acquire daily pictures of the tree canopies. We found that there was a mismatch between the camera-based phenological metric for the canopy greenness (green chromatic coordinate, gcc) and the total chlorophyll and carotenoids concentration and leaf mass per area during late spring/early summer. The seasonal peak of gcc is approximately 20 days earlier than the peak of the total chlorophyll concentration. During the fall, both canopy and leaf redness were significantly correlated with the vegetation index for anthocyanin concentration, opening a new window to quantify vegetation senescence remotely. Satellite- and camera-based vegetation indices agreed well, suggesting that camera-based observations can be used as the ground validation for satellites. Using the high-temporal resolution dataset of leaf biochemical, biophysical, and spectral properties, our results show the strengths and potential uncertainties to use canopy color as the proxy of ecosystem functioning.

  18. Comparative Studies of Hard X-Ray Spectral Evolution in Solar Flares with High-Energy Proton Events Observed at Earth

    NASA Astrophysics Data System (ADS)

    Kiplinger, Alan L.

    1995-11-01

    This paper presents the results of two extensive studies of hard X-ray spectral evolution in solar flares and their associations with energetic interplanetary proton events. The focus of this work is to establish the degree to which events that display progressively hardening hard X-ray spectra, at any time and over all observable timescales, are associated with high-energy interplanetary proton events. The first study examined a sample of 152 hard X-ray flares well observed with the HXRBS instrument on the Solar Maximum Mission (SMM). The study showed that 22 events revealed a progressive spectral hardening either over flux peaks (i.e., a soft-hard- harder spectral evolution) or during flux decays and that 18 of these 22 events (82%) had associated 10 MeV proton events or enhancements. Conversely, the absence of spectral hardening is associated with the absence of interplanetary protons with 124 of the 130 remaining flares (95.4%). Since the hard X-ray counting rate threshold of the first study was sufficiently high (5000 counts s-1) to exclude many flares (more than 36%) associated with the largest interplanetary proton events, a second study was conducted using 193 less intense HXRBS events (a one out of three sample) and their associations with only large proton events. This study also identifies events with progressive spectral hardening. It also employs selection criteria suggested by the results of the first study to "predict" which flares would or would not have associated large proton events. This prescription for "predicting" proton events did so correctly for four large (SESC qualified) proton events, missed none, and produced only one "false alarm" in which the criteria were met but only a small proton event was seen at earth. Thus, a correct "prediction" was made for all but one of the 193 events. The results of the first study are then combined with the weighted results of the one out of three study, using the same selection criteria, to project

  19. Gender Differences in Structured Risk Assessment: Comparing the Accuracy of Five Instruments

    ERIC Educational Resources Information Center

    Coid, Jeremy; Yang, Min; Ullrich, Simone; Zhang, Tianqiang; Sizmur, Steve; Roberts, Colin; Farrington, David P.; Rogers, Robert D.

    2009-01-01

    Structured risk assessment should guide clinical risk management, but it is uncertain which instrument has the highest predictive accuracy among men and women. In the present study, the authors compared the Psychopathy Checklist-Revised (PCL-R; R. D. Hare, 1991, 2003); the Historical, Clinical, Risk Management-20 (HCR-20; C. D. Webster, K. S.…

  20. How Good Are Trainers' Personal Methods Compared to Two Structured Training Strategies?

    ERIC Educational Resources Information Center

    Walls, Richard T.; And Others

    Training methods naturally employed by trainers were analyzed and compared to systematic structured training procedures. Trainers were observed teaching retarded subjects how to assemble a bicycle brake, roller skate, carburetor, and lawn mower engine. Trainers first taught using their own (personal) method, which was recorded in terms of types of…

  1. Comparing Religious Education in Canadian and Australian Catholic High Schools: Identifying Some Key Structural Issues

    ERIC Educational Resources Information Center

    Rymarz, Richard

    2013-01-01

    Religious education (RE) in Catholic high schools in Australia and Canada is compared by examining some of the underlying structural factors that shape the delivery of RE. It is argued that in Canadian Catholic schools RE is diminished by three factors that distinguish it from the Australian experience. These are: the level and history of…

  2. Structure of poly(ethylene glycol)-modified horseradish peroxidase in organic solvents: infrared amide I spectral changes upon protein dehydration are largely caused by protein structural changes and not by water removal per se.

    PubMed Central

    Al-Azzam, Wasfi; Pastrana, Emil A; Ferrer, Yancy; Huang, Qing; Schweitzer-Stenner, Reinhard; Griebenow, Kai

    2002-01-01

    Fourier transform infrared (FTIR) spectroscopy has emerged as a powerful tool to guide the development of stable lyophilized protein formulations by providing information on the structure of proteins in amorphous solids. The underlying assumption is that IR spectral changes in the amide I and III region upon protein dehydration are caused by protein structural changes. However, it has been claimed that amide I IR spectral changes could be the result of water removal per se. Here, we investigated whether such claims hold true. The structure of horseradish peroxidase (HRP) and poly(ethylene glycol)-modified HRP (HRP-PEG) has been investigated under various conditions (in aqueous solution, the amorphous dehydrated state, and dissolved/suspended in toluene and benzene) by UV-visible (UV-Vis), FTIR, and resonance Raman spectroscopy. The resonance Raman and UV-Vis spectra of dehydrated HRP-PEG dissolved in neat toluene or benzene were very similar to that of HRP in aqueous buffer, and thus the heme environment (heme iron spin, coordination, and redox state) was essentially the same under both conditions. Therefore, the three-dimensional structure of HRP-PEG dissolved in benzene and toluene was similar to that in aqueous solution. The amide I IR spectra of HRP-PEG in aqueous buffer and of dehydrated HRP-PEG dissolved in neat benzene and toluene were also very similar, and the secondary structure compositions (percentages of alpha-helices and beta-sheets) were within the standard error the same. These results are irreconcilable with recent claims that water removal per se could cause substantial amide I IR spectral changes (M. van de Weert, P.I. Haris, W.E. Hennink, and D.J. Crommelin. 2001. Anal. Biochem. 297:160-169). On the contrary, amide I IR spectral changes upon protein dehydration are caused by perturbations in the secondary structure. PMID:12496131

  3. The Influence of the Extreme Ultraviolet Spectral Energy Distribution on the Structure and Composition of the Upper Atmosphere of Exoplanets

    NASA Astrophysics Data System (ADS)

    Guo, J. H.; Ben-Jaffel, Lotfi

    2016-02-01

    By varying the profiles of stellar extreme ultraviolet (EUV) spectral energy distributions (SEDs), we tested the influences of stellar EUV SEDs on the physical and chemical properties of an escaping atmosphere. We apply our model to study four exoplanets: HD 189733b, HD 209458b, GJ 436b, and Kepler-11b. We find that the total mass loss rates of an exoplanet, which are determined mainly by the integrated fluxes, are moderately affected by the profiles of the EUV SED, but the composition and species distributions in the atmosphere can be dramatically modified by the different profiles of the EUV SED. For exoplanets with a high hydrodynamic escape parameter (λ), the amount of atomic hydrogen produced by photoionization at different altitudes can vary by one to two orders of magnitude with the variation of stellar EUV SEDs. The effect of photoionization of H is prominent when the EUV SED is dominated by the low-energy spectral region (400-900 Å), which pushes the transition of H/H+ to low altitudes. In contrast, the transition of H/H+ moves to higher altitudes when most photons are concentrated in the high-energy spectral region (50-400 Å). For exoplanets with a low λ, the lower temperatures of the atmosphere make many chemical reactions so important that photoionization alone can no longer determine the composition of the escaping atmosphere. For HD 189733b, it is possible to explain the time variability of Lyα between 2010 and 2011 by a change in the EUV SED of the host K-type star, yet invoking only thermal H i in the atmosphere.

  4. The Relation between Galaxy Structure and Spectral Type: Implications for the Buildup of the Quiescent Galaxy Population at 0.5 < z < 2.0

    NASA Astrophysics Data System (ADS)

    Yano, Michael; Kriek, Mariska; van der Wel, Arjen; Whitaker, Katherine E.

    2016-02-01

    We present the relation between galaxy structure and spectral type, using a K-selected galaxy sample at 0.5 < z < 2.0. Based on similarities between the UV-to-NIR spectral energy distributions (SEDs), we classify galaxies into 32 spectral types. The different types span a wide range in evolutionary phases, and thus—in combination with available CANDELS/F160W imaging—are ideal to study the structural evolution of galaxies. Effective radii (Re) and Sérsic parameters (n) have been measured for 572 individual galaxies, and for each type, we determine Re at fixed stellar mass by correcting for the mass-size relation. We use the rest-frame U - V versus V - J diagram to investigate evolutionary trends. When moving into the direction perpendicular to the star-forming sequence, in which we see the Hα equivalent width and the specific star formation rate (sSFR) decrease, we find a decrease in Re and an increase in n. On the quiescent sequence we find an opposite trend, with older redder galaxies being larger. When splitting the sample into redshift bins, we find that young post-starburst galaxies are most prevalent at z > 1.5 and significantly smaller than all other galaxy types at the same redshift. This result suggests that the suppression of star formation may be associated with significant structural evolution at z > 1.5. At z < 1, galaxy types with intermediate sSFRs (10-11.5-10-10.5 yr-1) do not have post-starburst SED shapes. These galaxies have similar sizes as older quiescent galaxies, implying that they can passively evolve onto the quiescent sequence, without increasing the average size of the quiescent galaxy population.

  5. Statistical Power of Alternative Structural Models for Comparative Effectiveness Research: Advantages of Modeling Unreliability

    PubMed Central

    Iordache, Eugen; Dierker, Lisa; Fifield, Judith; Schensul, Jean J.; Suggs, Suzanne; Barbour, Russell

    2015-01-01

    The advantages of modeling the unreliability of outcomes when evaluating the comparative effectiveness of health interventions is illustrated. Adding an action-research intervention component to a regular summer job program for youth was expected to help in preventing risk behaviors. A series of simple two-group alternative structural equation models are compared to test the effect of the intervention on one key attitudinal outcome in terms of model fit and statistical power with Monte Carlo simulations. Some models presuming parameters equal across the intervention and comparison groups were underpowered to detect the intervention effect, yet modeling the unreliability of the outcome measure increased their statistical power and helped in the detection of the hypothesized effect. Comparative Effectiveness Research (CER) could benefit from flexible multi-group alternative structural models organized in decision trees, and modeling unreliability of measures can be of tremendous help for both the fit of statistical models to the data and their statistical power. PMID:26640421

  6. Synthesis, spectral characteristics, and the crystal and molecular structures of 2,3-dimethyl-1-phenyl-4-(N-phthalimido)pyrazolone-5

    SciTech Connect

    Sokol, V. I.; Strashnova, S. B. Kovalchukova, O. V.; Sergienko, V. S.; Davydov, V. V.; Zaitsev, B. E.; Evtushenko, Yu. M.

    2008-11-15

    2,3-Dimethyl-1-phenyl-4-(N-phthalimido)pyrazolone-5 (I) is synthesized and isolated in the form of single crystals. The crystal structure of compound I is determined using X-ray diffraction. The phthalimide and pyrazolone rings in the molecule are not coplanar: the angle between their median planes is 56.4{sup o}. The bond lengths in the rings level off, which indicates the delocalization of the electron density. The spectral characteristics (IR and electronic spectra) of molecule I are determined.

  7. Synthesis, spectral characteristics, and the crystal and molecular structures of 2,3-dimethyl-1-phenyl-4-( N-phthalimido)pyrazolone-5

    NASA Astrophysics Data System (ADS)

    Sokol, V. I.; Strashnova, S. B.; Kovalchukova, O. V.; Sergienko, V. S.; Davydov, V. V.; Zaĭtsev, B. E.; Evtushenko, Yu. M.

    2008-11-01

    2,3-Dimethyl-1-phenyl-4-( N-phthalimido)pyrazolone-5 ( I) is synthesized and isolated in the form of single crystals. The crystal structure of compound I is determined using X-ray diffraction. The phthalimide and pyrazolone rings in the molecule are not coplanar: the angle between their median planes is 56.4°. The bond lengths in the rings level off, which indicates the delocalization of the electron density. The spectral characteristics (IR and electronic spectra) of molecule I are determined.

  8. A comprehensive comparative test of seven widely used spectral synthesis models against multi-band photometry of young massive-star clusters

    NASA Astrophysics Data System (ADS)

    Wofford, A.; Charlot, S.; Bruzual, G.; Eldridge, J. J.; Calzetti, D.; Adamo, A.; Cignoni, M.; de Mink, S. E.; Gouliermis, D. A.; Grasha, K.; Grebel, E. K.; Lee, J. C.; Östlin, G.; Smith, L. J.; Ubeda, L.; Zackrisson, E.

    2016-04-01

    We test the predictions of spectral synthesis models based on seven different massive-star prescriptions against Legacy ExtraGalactic UV Survey (LEGUS) observations of eight young massive clusters in two local galaxies, NGC 1566 and NGC 5253, chosen because predictions of all seven models are available at the published galactic metallicities. The high angular resolution, extensive cluster inventory, and full near-ultraviolet to near-infrared photometric coverage make the LEGUS data set excellent for this study. We account for both stellar and nebular emission in the models and try two different prescriptions for attenuation by dust. From Bayesian fits of model libraries to the observations, we find remarkably low dispersion in the median E(B - V) (˜0.03 mag), stellar masses (˜104 M⊙), and ages (˜1 Myr) derived for individual clusters using different models, although maximum discrepancies in these quantities can reach 0.09 mag and factors of 2.8 and 2.5, respectively. This is for ranges in median properties of 0.05-0.54 mag, 1.8-10 × 104 M⊙, and 1.6-40 Myr spanned by the clusters in our sample. In terms of best fit, the observations are slightly better reproduced by models with interacting binaries and least well reproduced by models with single rotating stars. Our study provides a first quantitative estimate of the accuracies and uncertainties of the most recent spectral synthesis models of young stellar populations, demonstrates the good progress of models in fitting high-quality observations, and highlights the needs for a larger cluster sample and more extensive tests of the model parameter space.

  9. Automated spectral classification and the GAIA project

    NASA Technical Reports Server (NTRS)

    Lasala, Jerry; Kurtz, Michael J.

    1995-01-01

    Two dimensional spectral types for each of the stars observed in the global astrometric interferometer for astrophysics (GAIA) mission would provide additional information for the galactic structure and stellar evolution studies, as well as helping in the identification of unusual objects and populations. The classification of the large quantity generated spectra requires that automated techniques are implemented. Approaches for the automatic classification are reviewed, and a metric-distance method is discussed. In tests, the metric-distance method produced spectral types with mean errors comparable to those of human classifiers working at similar resolution. Data and equipment requirements for an automated classification survey, are discussed. A program of auxiliary observations is proposed to yield spectral types and radial velocities for the GAIA-observed stars.

  10. Structures, properties, and functions of the stings of honey bees and paper wasps: a comparative study

    PubMed Central

    Zhao, Zi-Long; Zhao, Hong-Ping; Ma, Guo-Jun; Wu, Cheng-Wei; Yang, Kai; Feng, Xi-Qiao

    2015-01-01

    ABSTRACT Through natural selection, many animal organs with similar functions have evolved different macroscopic morphologies and microscopic structures. Here, we comparatively investigate the structures, properties and functions of honey bee stings and paper wasp stings. Their elegant structures were systematically observed. To examine their behaviors of penetrating into different materials, we performed penetration–extraction tests and slow motion analyses of their insertion process. In comparison, the barbed stings of honey bees are relatively difficult to be withdrawn from fibrous tissues (e.g. skin), while the removal of paper wasp stings is easier due to their different structures and insertion skills. The similarities and differences of the two kinds of stings are summarized on the basis of the experiments and observations. PMID:26002929

  11. Comparative Application of Capacity Models for Seismic Vulnerability Evaluation of Existing RC Structures

    SciTech Connect

    Faella, C.; Lima, C.; Martinelli, E.; Nigro, E.

    2008-07-08

    Seismic vulnerability assessment of existing buildings is one of the most common tasks in which Structural Engineers are currently engaged. Since, its is often a preliminary step to approach the issue of how to retrofit non-seismic designed and detailed structures, it plays a key role in the successful choice of the most suitable strengthening technique. In this framework, the basic information for both seismic assessment and retrofitting is related to the formulation of capacity models for structural members. Plenty of proposals, often contradictory under the quantitative standpoint, are currently available within the technical and scientific literature for defining the structural capacity in terms of force and displacements, possibly with reference to different parameters representing the seismic response. The present paper shortly reviews some of the models for capacity of RC members and compare them with reference to two case studies assumed as representative of a wide class of existing buildings.

  12. Two-component Structure of the Hβ Broad-line Region in Quasars. I. Evidence from Spectral Principal Component Analysis

    NASA Astrophysics Data System (ADS)

    Hu, Chen; Wang, Jian-Min; Ho, Luis C.; Ferland, Gary J.; Baldwin, Jack A.; Wang, Ye

    2012-12-01

    We report on a spectral principal component analysis (SPCA) of a sample of 816 quasars, selected to have small Fe II velocity shifts with spectral coverage in the rest wavelength range 3500-5500 Å. The sample is explicitly designed to mitigate spurious effects on SPCA induced by Fe II velocity shifts. We improve the algorithm of SPCA in the literature and introduce a new quantity, the fractional-contribution spectrum, that effectively identifies the emission features encoded in each eigenspectrum. The first eigenspectrum clearly records the power-law continuum and very broad Balmer emission lines. Narrow emission lines dominate the second eigenspectrum. The third eigenspectrum represents the Fe II emission and a component of the Balmer lines with kinematically similar intermediate-velocity widths. Correlations between the weights of the eigenspectra and parametric measurements of line strength and continuum slope confirm the above interpretation for the eigenspectra. Monte Carlo simulations demonstrate the validity of our method to recognize cross talk in SPCA and firmly rule out a single-component model for broad Hβ. We also present the results of SPCA for four other samples that contain quasars in bins of larger Fe II velocity shift; similar eigenspectra are obtained. We propose that the Hβ-emitting region has two kinematically distinct components: one with very large velocities whose strength correlates with the continuum shape and another with more modest, intermediate velocities that is closely coupled to the gas that gives rise to Fe II emission.

  13. The influence of conceptual model structure on model performance: a comparative study for 237 French catchments

    NASA Astrophysics Data System (ADS)

    van Esse, W. R.; Perrin, C.; Booij, M. J.; Augustijn, D. C. M.; Fenicia, F.; Lobligeois, F.

    2013-04-01

    In hydrological studies models with a fixed structure are commonly used. For various reasons, these models do not always perform well. As an alternative, a flexible modelling approach could be followed, where the identification of the model structure is part of the model set-up procedure. In this study, the performance of twelve different conceptual model structures from the SUPERFLEX framework with varying complexity and the fixed model structure of GR4H were compared on a large set of 237 French catchments. The results showed that in general the flexible approach performs better than the fixed approach. However, the flexible approach has a higher chance of inconsistent results when implemented on two different periods. The same holds for more complex model structures. When for practical reasons a fixed model structure is preferred, this study shows that models with parallel reservoirs and a power function to describe the reservoir outflow perform best. In general, conceptual hydrological models perform better on large or wet catchments than on small or dry catchments. The model structures performed poorly when there was a climatic difference between the calibration and validation period, for catchments with flashy flows or disturbances in low flow measurements.

  14. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

    NASA Astrophysics Data System (ADS)

    Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

  15. Comparative Structural and Functional Analysis of Staphylococcus aureus Glucokinase with other Bacterial Glucokinases

    PubMed Central

    Kumar, P. S.; Kumar, Y. N.; Prasad, U. V.; Yeswanth, S.; Swarupa, V.; Vasu, D.; Venkatesh, K.; Srikanth, L.; Rao, V. K.; Sarma, P. V. G. K.

    2014-01-01

    Glucokinase is classified in bacteria based upon having ATP binding site and ‘repressor/open reading frames of unknown function/sugar kinases’ motif, the sequence of glucokinase gene (JN645812) of Staphylococcus aureus ATCC12600 showed presence of ATP binding site and ‘repressor/open reading frames of unknown function/sugar kinases’ motif. We have earlier observed glucokinase of S. aureus has higher affinity towards the substrate compared to other bacterial glucokinase and under anaerobic condition with increased glucose concentration S. aureus exhibited higher rate of biofilm formation. To establish this, 3D structure of glucokinase was built using homology modeling method, the PROCHECK and ProSA-Web analysis indicated this built glucokinase structure was close to the crystal structure. This structure was superimposed with different bacterial glucokinase structures and from the root-mean-square deviation values, it is concluded that S. aureus glucokinase exhibited very close homology with Enterococcus faecalis and Clostridium difficle while with other bacteria it showed high degree of variations both in domain and nondomain regions. Glucose docking results indicated -12.3697 kcal/mol for S. aureus glucokinase compared with other bacterial glucokinase suggesting higher affinity of glucose which correlates with enzyme kinetics and higher rate of biofilm formation. PMID:25425757

  16. Spectral Predictors

    SciTech Connect

    Ibarria, L; Lindstrom, P; Rossignac, J

    2006-11-17

    Many scientific, imaging, and geospatial applications produce large high-precision scalar fields sampled on a regular grid. Lossless compression of such data is commonly done using predictive coding, in which weighted combinations of previously coded samples known to both encoder and decoder are used to predict subsequent nearby samples. In hierarchical, incremental, or selective transmission, the spatial pattern of the known neighbors is often irregular and varies from one sample to the next, which precludes prediction based on a single stencil and fixed set of weights. To handle such situations and make the best use of available neighboring samples, we propose a local spectral predictor that offers optimal prediction by tailoring the weights to each configuration of known nearby samples. These weights may be precomputed and stored in a small lookup table. We show that predictive coding using our spectral predictor improves compression for various sources of high-precision data.

  17. Spectral Dictionaries

    PubMed Central

    Kim, Sangtae; Gupta, Nitin; Bandeira, Nuno; Pevzner, Pavel A.

    2009-01-01

    Database search tools identify peptides by matching tandem mass spectra against a protein database. We study an alternative approach when all plausible de novo interpretations of a spectrum (spectral dictionary) are generated and then quickly matched against the database. We present a new MS-Dictionary algorithm for efficiently generating spectral dictionaries and demonstrate that MS-Dictionary can identify spectra that are missed in the database search. We argue that MS-Dictionary enables proteogenomics searches in six-frame translation of genomic sequences that may be prohibitively time-consuming for existing database search approaches. We show that such searches allow one to correct sequencing errors and find programmed frameshifts. PMID:18703573

  18. [Plant Spectral Discrimination Based on Phenological Features].

    PubMed

    Zhang, Lei; Zhao, Jian-long; Jia, Kun; Li, Xiao-song

    2015-10-01

    Spectral analysis plays a significant role onplant characteristic identification and mechanism recognition, there were many papers published on the aspects of absorption features in the spectra of chlorophyll and moisture, spectral analysis onvegetation red edge effect, spectra profile feature extraction, spectra profile conversion, vegetation leaf structure and chemical composition impacts on the spectra in past years. However, fewer researches issued on spectral changes caused by plant seasonal changes of life form, chlorophyll, leaf area index. This paper studied on spectral observation of 11 plants of various life form, plant leaf structure and its size, phenological characteristics, they include deciduous forest with broad vertical leaf, needle leaf evergreen forest, needle leaf deciduous forest, deciduous forest with broadflat leaf, high shrub with big leaf, high shrub with little leaf, deciduous forest with broad little leaf, short shrub, meadow, steppe and grass. Field spectral data were observed with SVC-HR768 (Spectra Vista company, USA), the band width covers 350-2 500 nm, spectral resolution reaches 1-4 nm. The features of NDVI, spectral maximum absorption depth in green band, and spectral maximum absorption depth in red band were measured after continuum removal processing, the mean, amplitude and gradient of these features on seasonal change profile were analyzed, meanwhile, separability research on plant spectral feature of growth period and maturation period were compared. The paper presents a calculation method of separability of vegetation spectra which consider feature spatial distances. This index is carried on analysis of the vegetation discrimination. The results show that: the spectral features during plant growth period are easier to distinguish than them during maturation period. With the same features comparison, plant separability of growth period is 3 points higher than it during maturation period. The overall separabilityof vegetation

  19. Synthesis, spectral, thermal, optical, electrical, mechanical and structural characterisations and quantum chemical study of 4-nitrophenol: Urea molecular adduct crystals

    NASA Astrophysics Data System (ADS)

    Muthuraja, P.; Sethuram, M.; Sethu Raman, M.; Dhandapani, M.; Amirthaganesan, G.

    2013-12-01

    Organic non-linear single crystals of 4-Nitrophenol: Urea Adduct (NPUA) have been grown by slow evaporation-solution growth technique. The elemental analysis of the compound satisfies the stoichiometric expectations. Vibrational frequencies of the grown crystals have been identified by using FT-IR analysis. The presence of different protons and carbon atoms of the grown adduct was ascertained by 1H and 13C NMR analyses. The UV-Visible spectroscopy study revealed that the grown crystal has excellent transmittance and has wide band gap in the visible province. The fluorescence emission spectrum has also been recorded. Photoconductivity studies confirm positive photoconductivity nature of the crystals. The crystal belongs to the triclinic system with space group P1. The complete structural analysis of the grown crystal has been done using single crystal X-ray diffraction technique. Thermogravimetry (TG), Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC) were carried out to characterise the thermal behaviour and stability of NPUA. Dielectric studies have been carried out at room temperature. Mechanical behaviour of NPUA was studied by Vickers's microhardness test. The nonlinear optical (NLO) activity test using a Q-switched and pulsed Nd: YAG laser confirms the generation of second harmonics. The Density Functional Theoretical (DFT) study affords further insight on the properties of the compound. Quantum Chemical Calculations (QCC) have been performed through DFT method at B3LYP/6-31G(d) level of theory. The optimised geometric parameters such as bond lengths, bond angles, dipole moment, optimisation energy and vibrational frequencies were reported and compared with the experimental data.

  20. The influence of conceptual model structure on model performance: a comparative study for 237 French catchments

    NASA Astrophysics Data System (ADS)

    van Esse, W. R.; Perrin, C.; Booij, M. J.; Augustijn, D. C. M.; Fenicia, F.; Kavetski, D.; Lobligeois, F.

    2013-10-01

    Models with a fixed structure are widely used in hydrological studies and operational applications. For various reasons, these models do not always perform well. As an alternative, flexible modelling approaches allow the identification and refinement of the model structure as part of the modelling process. In this study, twelve different conceptual model structures from the SUPERFLEX framework are compared with the fixed model structure GR4H, using a large set of 237 French catchments and discharge-based performance metrics. The results show that, in general, the flexible approach performs better than the fixed approach. However, the flexible approach has a higher chance of inconsistent results when calibrated on two different periods. When analysing the subset of 116 catchments where the two approaches produce consistent performance over multiple time periods, their average performance relative to each other is almost equivalent. From the point of view of developing a well-performing fixed model structure, the findings favour models with parallel reservoirs and a power function to describe the reservoir outflow. In general, conceptual hydrological models perform better on larger and/or wetter catchments than on smaller and/or drier catchments. The model structures performed poorly when there were large climatic differences between the calibration and validation periods, in catchments with flashy flows, and in catchments with unexplained variations in low flow measurements.

  1. Ultrafast CARS with Improved Spectral Resolution

    NASA Astrophysics Data System (ADS)

    Lütgens, M.; Chatzipapadopoulos, S.; Lochbrunner, S.

    2013-03-01

    Molecular vibrations are investigated by time and frequency resolved CARS applying ultrafast excitation and picosecond probing for high spectral resolution. Enhanced spectral structure and beating phenomena are demonstrated for coalescing Raman bands.

  2. Comparative Analysis of the Macroscale Structural Connectivity in the Macaque and Human Brain

    PubMed Central

    Bezgin, Gleb; Uylings, Harry B. M.; Roebroeck, Alard; Stiers, Peter

    2014-01-01

    The macaque brain serves as a model for the human brain, but its suitability is challenged by unique human features, including connectivity reconfigurations, which emerged during primate evolution. We perform a quantitative comparative analysis of the whole brain macroscale structural connectivity of the two species. Our findings suggest that the human and macaque brain as a whole are similarly wired. A region-wise analysis reveals many interspecies similarities of connectivity patterns, but also lack thereof, primarily involving cingulate regions. We unravel a common structural backbone in both species involving a highly overlapping set of regions. This structural backbone, important for mediating information across the brain, seems to constitute a feature of the primate brain persevering evolution. Our findings illustrate novel evolutionary aspects at the macroscale connectivity level and offer a quantitative translational bridge between macaque and human research. PMID:24676052

  3. Spectral studies and structure of a 2-hydroxyacetophenone 3-hexamethyleneiminyl thiosemicarbazonate(-2) copper(II) complex containing 1,10-phenanthroline

    NASA Astrophysics Data System (ADS)

    John, Rohith P.; Sreekanth, A.; Prathapachandra Kurup, Maliyeckal R.; Usman, Anwar; Ibrahim, Abdul Razak; Fun, Hoong-Kun

    2003-04-01

    The spectral studies and structure of a ternary complex of copper(II) with 2-hydroxyacetophenone 3-hexamethyliminylthiosemicarbazonate (L 2-) and 1,10-phenanthroline (phen) are reported. The thiosemicarbazone binds to the metal as a dianionic ONS-donor (L 2-) ligand, and forms a complex of the stoichiometry [CuLphen]. The copper(II) complex was characterized by IR and UV/Vis spectroscopies, as well as by solid state room-temperature magnetic susceptibility. Spin Hamiltonian and bonding parameters of the compound are calculated from the EPR spectra. Computer simulation of EPR spectrum in DMF at 77 K aided the calculation of magnetic and bonding parameters of the compound. The structure of the compound is solved by single crystal X-ray diffraction. The geometry around copper is distorted square pyramidal.

  4. Population genetic structure of economically important Tortricidae (Lepidoptera) in South Africa: a comparative analysis.

    PubMed

    Timm, A E; Geertsema, H; Warnich, L

    2010-08-01

    Comparative studies of the population genetic structures of agricultural pests can elucidate the factors by which their population levels are affected, which is useful for designing pest management programs. This approach was used to provide insight into the six Tortricidae of major economic importance in South Africa. The population genetic structure of the carnation worm E. acerbella and the false codling moth T. leucotreta, analyzed using amplified fragment length polymorphism (AFLP) analysis, is presented here for the first time. These results were compared with those obtained previously for the codling moth Cydia pomonella, the oriental fruit moth Grapholita molesta, the litchi moth Cryptophlebia peltastica and the macadamia nut borer T. batrachopa. Locally adapted populations were detected over local geographic areas for all species. No significant differences were found among population genetic structures as result of population history (whether native or introduced) although host range (whether oligophagous or polyphagous) had a small but significant effect. It is concluded that factors such as dispersal ability and agricultural practices have the most important effects on genetically structuring populations of the economically important Tortricidae in South Africa. PMID:19941674

  5. Comparative 3D Genome Structure Analysis of the Fission and the Budding Yeast

    PubMed Central

    Gong, Ke; Tjong, Harianto; Zhou, Xianghong Jasmine; Alber, Frank

    2015-01-01

    We studied the 3D structural organization of the fission yeast genome, which emerges from the tethering of heterochromatic regions in otherwise randomly configured chromosomes represented as flexible polymer chains in an nuclear environment. This model is sufficient to explain in a statistical manner many experimentally determined distinctive features of the fission yeast genome, including chromatin interaction patterns from Hi-C experiments and the co-locations of functionally related and co-expressed genes, such as genes expressed by Pol-III. Our findings demonstrate that some previously described structure-function correlations can be explained as a consequence of random chromatin collisions driven by a few geometric constraints (mainly due to centromere-SPB and telomere-NE tethering) combined with the specific gene locations in the chromosome sequence. We also performed a comparative analysis between the fission and budding yeast genome structures, for which we previously detected a similar organizing principle. However, due to the different chromosome sizes and numbers, substantial differences are observed in the 3D structural genome organization between the two species, most notably in the nuclear locations of orthologous genes, and the extent of nuclear territories for genes and chromosomes. However, despite those differences, remarkably, functional similarities are maintained, which is evident when comparing spatial clustering of functionally related genes in both yeasts. Functionally related genes show a similar spatial clustering behavior in both yeasts, even though their nuclear locations are largely different between the yeast species. PMID:25799503

  6. SiteBinder: an improved approach for comparing multiple protein structural motifs.

    PubMed

    Sehnal, David; Vařeková, Radka Svobodová; Huber, Heinrich J; Geidl, Stanislav; Ionescu, Crina-Maria; Wimmerová, Michaela; Koča, Jaroslav

    2012-02-27

    There is a paramount need to develop new techniques and tools that will extract as much information as possible from the ever growing repository of protein 3D structures. We report here on the development of a software tool for the multiple superimposition of large sets of protein structural motifs. Our superimposition methodology performs a systematic search for the atom pairing that provides the best fit. During this search, the RMSD values for all chemically relevant pairings are calculated by quaternion algebra. The number of evaluated pairings is markedly decreased by using PDB annotations for atoms. This approach guarantees that the best fit will be found and can be applied even when sequence similarity is low or does not exist at all. We have implemented this methodology in the Web application SiteBinder, which is able to process up to thousands of protein structural motifs in a very short time, and which provides an intuitive and user-friendly interface. Our benchmarking analysis has shown the robustness, efficiency, and versatility of our methodology and its implementation by the successful superimposition of 1000 experimentally determined structures for each of 32 eukaryotic linear motifs. We also demonstrate the applicability of SiteBinder using three case studies. We first compared the structures of 61 PA-IIL sugar binding sites containing nine different sugars, and we found that the sugar binding sites of PA-IIL and its mutants have a conserved structure despite their binding different sugars. We then superimposed over 300 zinc finger central motifs and revealed that the molecular structure in the vicinity of the Zn atom is highly conserved. Finally, we superimposed 12 BH3 domains from pro-apoptotic proteins. Our findings come to support the hypothesis that there is a structural basis for the functional segregation of BH3-only proteins into activators and enablers. PMID:22296449

  7. Spectral Automorphisms in Quantum Logics

    NASA Astrophysics Data System (ADS)

    Ivanov, Alexandru; Caragheorgheopol, Dan

    2010-12-01

    In quantum mechanics, the Hilbert space formalism might be physically justified in terms of some axioms based on the orthomodular lattice (OML) mathematical structure (Piron in Foundations of Quantum Physics, Benjamin, Reading, 1976). We intend to investigate the extent to which some fundamental physical facts can be described in the more general framework of OMLs, without the support of Hilbert space-specific tools. We consider the study of lattice automorphisms properties as a “substitute” for Hilbert space techniques in investigating the spectral properties of observables. This is why we introduce the notion of spectral automorphism of an OML. Properties of spectral automorphisms and of their spectra are studied. We prove that the presence of nontrivial spectral automorphisms allow us to distinguish between classical and nonclassical theories. We also prove, for finite dimensional OMLs, that for every spectral automorphism there is a basis of invariant atoms. This is an analogue of the spectral theorem for unitary operators having purely point spectrum.

  8. High spectral response and photoluminescence of Al/sub x/Ga/sub 1-x/As solar cell structures grown by metalorganic chemical vapor deposition (0. 28< or =x< or =0. 53)

    SciTech Connect

    Ludowise, M.J.; Dietze, W.T.

    1984-06-15

    Internal quantum efficiency (spectral response) data are presented for metalorganic chemical vapor deposition-grown Al/sub x/Ga/sub 1-x/As (0.28< or =x< or =0.53) solar cell structures. Quantum efficiencies as high as 90% are obtained for x = 0.28, falling to approx.45% for x = 0.53. Electron diffusion lengths are derived from these data by fitting to theoretical predictions. Photoluminescence data on the samples are also presented showing strong intensity (comparable to GaAs) for 0.28< or =x< or =0.35. Degradation in performance above x = 0.38 is attributed to increased deep level densities and direct-indirect band-edge crossover effects.

  9. [A Terahertz Spectral Database Based on Browser/Server Technique].

    PubMed

    Zhang, Zhuo-yong; Song, Yue

    2015-09-01

    With the solution of key scientific and technical problems and development of instrumentation, the application of terahertz technology in various fields has been paid more and more attention. Owing to the unique characteristic advantages, terahertz technology has been showing a broad future in the fields of fast, non-damaging detections, as well as many other fields. Terahertz technology combined with other complementary methods can be used to cope with many difficult practical problems which could not be solved before. One of the critical points for further development of practical terahertz detection methods depends on a good and reliable terahertz spectral database. We developed a BS (browser/server) -based terahertz spectral database recently. We designed the main structure and main functions to fulfill practical requirements. The terahertz spectral database now includes more than 240 items, and the spectral information was collected based on three sources: (1) collection and citation from some other abroad terahertz spectral databases; (2) collected from published literatures; and (3) spectral data measured in our laboratory. The present paper introduced the basic structure and fundament functions of the terahertz spectral database developed in our laboratory. One of the key functions of this THz database is calculation of optical parameters. Some optical parameters including absorption coefficient, refractive index, etc. can be calculated based on the input THz time domain spectra. The other main functions and searching methods of the browser/server-based terahertz spectral database have been discussed. The database search system can provide users convenient functions including user registration, inquiry, displaying spectral figures and molecular structures, spectral matching, etc. The THz database system provides an on-line searching function for registered users. Registered users can compare the input THz spectrum with the spectra of database, according to

  10. Effect of vegetation structure on subcanopy solar radiation: a comparative study

    NASA Astrophysics Data System (ADS)

    Anand, A.; Dubayah, R.; Hofton, M. A.

    2012-12-01

    Vertical structure of vegetation canopy influences spatial variability of radiation regime under forest canopies. A comparison of transmittance profiles and subcanopy radiation regime for two structurally different forest sites is done based on ray tracing and principles of radiative transfer using Lidar data. Medium footprint waveform Lidar data from Laser Vegetation Imaging Sensor (LVIS) was collected from the sites in Sierra National Forest (SNF), California and Smithsonian Environmental Research Center (SERC), Maryland in 2008 and 2003 respectively. Sites in both forest areas have varying vegetation structure with SNF sites representing mixed conifers whereas the sites in SERC represent eastern broadleaf trees. The Lidar waveform is processed to derive canopy gap probability as a function of height which is used to derive transmittance profiles and solar radiation as a function of canopy height using a 3-D light transmittance model. Geostatistics is applied to compare how the vertical and horizontal distribution of solar radiation under sub-canopy surface varies with varying vertical canopy structures such as foliage density, canopy cover and canopy height. This comparison is expected to increase knowledge on vegetation structure effects forest canopies.

  11. Structural and spectral consequences of ion pairing. 4. Theoretical study of BF sub 4 sup minus M sup + (M = Li, Na, K, and Rb)

    SciTech Connect

    Francisco, J.S. ); Williams, I.H. )

    1990-11-15

    Ion pairs of BR{sub 4}{sup {minus}} anion with the cations Li{sup +}, Na{sup +}, K{sup +}, and Rb{sup +} have been studied by ab initio quantum-chemical methods. Optimized geometries for monodentate, bidentate, and tridentate structures have been determined at the HF/3-21 G and HF/6-31+G,3-21G levels of theory, and the energetics of these modes of coordination have been calculated with the inclusion of electron correlation by the MP2 and MP4 methods. The bidentate and tridentate structures for BF{sub 4}{sup {minus}}Li{sup +} have been studied at various levels of calculation up to MP2/6-311+G*//MP2/6-31G*. Vibrational frequencies, {sup 10}B isotope frequency shifts, and infrared intensities have been calculated at the HF/3-21G level for each ion pair and at the HF/6-31+G,3-21G level for the tridentate BF{sub 4}{sup {minus}}K{sup +} ion pair. The tridentate structure is preferred for Na{sup +}, K{sup +}, and Rb{sup +}, but the bidentate structure is preferred for Li{sup +}. The topological, structural, energetic, and spectral consequences of the changing nature of the cation in the ion pairs are discussed.

  12. Direct glycan structure determination of intact N-linked glycopeptides by low-energy collision-induced dissociation tandem mass spectrometry and predicted spectral library searching.

    PubMed

    Pai, Pei-Jing; Hu, Yingwei; Lam, Henry

    2016-08-31

    Intact glycopeptide MS analysis to reveal site-specific protein glycosylation is an important frontier of proteomics. However, computational tools for analyzing MS/MS spectra of intact glycopeptides are still limited and not well-integrated into existing workflows. In this work, a new computational tool which combines the spectral library building/searching tool, SpectraST (Lam et al. Nat. Methods2008, 5, 873-875), and the glycopeptide fragmentation prediction tool, MassAnalyzer (Zhang et al. Anal. Chem.2010, 82, 10194-10202) for intact glycopeptide analysis has been developed. Specifically, this tool enables the determination of the glycan structure directly from low-energy collision-induced dissociation (CID) spectra of intact glycopeptides. Given a list of possible glycopeptide sequences as input, a sample-specific spectral library of MassAnalyzer-predicted spectra is built using SpectraST. Glycan identification from CID spectra is achieved by spectral library searching against this library, in which both m/z and intensity information of the possible fragmentation ions are taken into consideration for improved accuracy. We validated our method using a standard glycoprotein, human transferrin, and evaluated its potential to be used in site-specific glycosylation profiling of glycoprotein datasets from LC-MS/MS. In addition, we further applied our method to reveal, for the first time, the site-specific N-glycosylation profile of recombinant human acetylcholinesterase expressed in HEK293 cells. For maximum usability, SpectraST is developed as part of the Trans-Proteomic Pipeline (TPP), a freely available and open-source software suite for MS data analysis. PMID:27506355

  13. Comparative evaluation of structured oil systems: Shellac oleogel, HPMC oleogel, and HIPE gel

    PubMed Central

    Patel, Ashok R; Dewettinck, Koen

    2015-01-01

    In lipid-based food products, fat crystals are used as building blocks for creating a crystalline network that can trap liquid oil into a 3D gel-like structure which in turn is responsible for the desirable mouth feel and texture properties of the food products. However, the recent ban on the use of trans-fat in the US, coupled with the increasing concerns about the negative health effects of saturated fat consumption, has resulted in an increased interest in the area of identifying alternative ways of structuring edible oils using non-fat-based building blocks. In this paper, we give a brief account of three alternative approaches where oil structuring was carried out using wax crystals (shellac), polymer strands (hydrophilic cellulose derivative), and emulsion droplets as structurants. These building blocks resulted in three different types of oleogels that showed distinct rheological properties and temperature functionalities. The three approaches are compared in terms of the preparation process (ease of processing), properties of the formed systems (microstructure, rheological gel strength, temperature response, effect of water incorporation, and thixotropic recovery), functionality, and associated limitations of the structured systems. The comparative evaluation is made such that the new researchers starting their work in the area of oil structuring can use this discussion as a general guideline. Practical applications Various aspects of oil binding for three different building blocks were studied in this work. The practical significance of this study includes (i) information on the preparation process and the concentrations of structuring agents required for efficient gelation and (ii) information on the behavior of oleogels to temperature, applied shear, and presence of water. This information can be very useful for selecting the type of structuring agents keeping the final applications in mind. For detailed information on the actual edible applications

  14. Structural and vibrational spectral investigations of melaminium glutarate monohydrate by FTIR, FT-Raman and DFT methods.

    PubMed

    Arjunan, V; Marchewka, M K; Raj, Arushma; Yang, Haifeng; Mohan, S

    2015-01-25

    Melaminium glutarate monohydrate has been synthesised and FTIR and FT-Raman spectral investigations are carried out. The molecular geometry and vibrational frequencies of melaminium glutarate monohydrate in the ground state have been determined by using B3LYP method with 6-31++G(**), 6-31++G and cc-pVDZ basis sets. The stability of the system, inter molecular hydrogen bonding and the electron donor-acceptor interactions of the complex have been investigated by using natural bonding orbital analysis. It reveals that the N-H⋯O and O-H⋯O intermolecular interactions significantly influence crystal packing of this molecular complex. The glutarate anion forms hydrogen bonds to the melaminium cation as the proton donor of the type N-H⋯O with a distance (N⋯O)=2.51 Å. It is also linked by other hydrogen bonds to the water molecule of the type O-H⋯O with (O⋯O)=2.82 Å and to the amino (NH2) group of melaminium cation of the type N-H⋯O with (N⋯O)=2.82 Å as the proton acceptor. The electrostatic potential of the complex is in the range +1.892e×10(-2) to -1.892e×10(-2). The limits of total electron density of the complex is +6.679e×10(-2) to -6.679e×10(-2). PMID:25123944

  15. SPAM- SPECTRAL ANALYSIS MANAGER (UNIX VERSION)

    NASA Technical Reports Server (NTRS)

    Solomon, J. E.

    1994-01-01

    The Spectral Analysis Manager (SPAM) was developed to allow easy qualitative analysis of multi-dimensional imaging spectrometer data. Imaging spectrometers provide sufficient spectral sampling to define unique spectral signatures on a per pixel basis. Thus direct material identification becomes possible for geologic studies. SPAM provides a variety of capabilities for carrying out interactive analysis of the massive and complex datasets associated with multispectral remote sensing observations. In addition to normal image processing functions, SPAM provides multiple levels of on-line help, a flexible command interpretation, graceful error recovery, and a program structure which can be implemented in a variety of environments. SPAM was designed to be visually oriented and user friendly with the liberal employment of graphics for rapid and efficient exploratory analysis of imaging spectrometry data. SPAM provides functions to enable arithmetic manipulations of the data, such as normalization, linear mixing, band ratio discrimination, and low-pass filtering. SPAM can be used to examine the spectra of an individual pixel or the average spectra over a number of pixels. SPAM also supports image segmentation, fast spectral signature matching, spectral library usage, mixture analysis, and feature extraction. High speed spectral signature matching is performed by using a binary spectral encoding algorithm to separate and identify mineral components present in the scene. The same binary encoding allows automatic spectral clustering. Spectral data may be entered from a digitizing tablet, stored in a user library, compared to the master library containing mineral standards, and then displayed as a timesequence spectral movie. The output plots, histograms, and stretched histograms produced by SPAM can be sent to a lineprinter, stored as separate RGB disk files, or sent to a Quick Color Recorder. SPAM is written in C for interactive execution and is available for two different

  16. A spectral study of the mid-latitude sporadic E layer characteristic oscillations comparable to those of the tidal and the planetary waves

    NASA Astrophysics Data System (ADS)

    Pignalberi, A.; Pezzopane, M.; Zuccheretti, E.

    2015-01-01

    In this paper different spectral analyses are employed to investigate the tidal and planetary wave periodicities imprinted in the following two main characteristics of the sporadic E (Es) layer: the top frequency (ftEs) and the lowest virtual height (h‧Es). The study is based on ionograms recorded during the summertime of 2013, and precisely in June, July, August and September, by the Advanced Ionospheric Sounder by Istituto Nazionale di Geofisica e Vulcanologia (AIS-INGV) ionosondes installed at Rome (41.8°N, 12.5°E) and Gibilmanna (37.9°N, 14.0°E), Italy. It was confirmed that the diurnal and semidiurnal atmospheric tides play a fundamental role in the formation of the mid-latitude Es layers, acting through their vertical wind-shear forcing of the long-living metallic ions in the lower thermosphere, and at the same time it was found that the planetary atmospheric waves might affect the Es layers acting through their horizontal wind-shear forcing with periods close to the normal Rossby modes, that is 2, 5, 10 and 16 days. The wavelet analysis shows also that the ftEs and h‧Es tidal oscillations undergo a strong amplitude modulation with periods of several days and with important differences between the two parameters. This amplitude modulation, characterizing markedly the first thirty days of the ftEs spectrogram, suggests that Es layers are affected indirectly by planetary waves through their nonlinear interaction with the atmospheric tides at lower altitudes. This study wants to be a continuation of the Haldoupis et al. (2004) work in order to verify their results for the foEs characteristic and on the other hand to extend the study also to the h‧Es characteristic not yet shown so far. Anyhow, the study confirms that ionosonde data, especially those registered in summertime, represent a powerful tool for studying tidal and planetary waves properties and their climatology in the mesosphere-low-thermosphere region.

  17. Comparability of a Three-Dimensional Structure in Biopharmaceuticals Using Spectroscopic Methods

    PubMed Central

    Abad-Javier, Mario E.; Romero-Díaz, Alexis J.; Villaseñor-Ortega, Francisco; Pérez, Néstor O.; Flores-Ortiz, Luis F.

    2014-01-01

    Protein structure depends on weak interactions and covalent bonds, like disulfide bridges, established according to the environmental conditions. Here, we present the validation of two spectroscopic methodologies for the measurement of free and unoxidized thiols, as an attribute of structural integrity, using 5,5′-dithionitrobenzoic acid (DTNB) and DyLight Maleimide (DLM) as derivatizing agents. These methods were used to compare Rituximab and Etanercept products from different manufacturers. Physicochemical comparability was demonstrated for Rituximab products as DTNB showed no statistical differences under native, denaturing, and denaturing-reducing conditions, with Student's t-test P values of 0.6233, 0.4022, and 0.1475, respectively. While for Etanercept products no statistical differences were observed under native (P = 0.0758) and denaturing conditions (P = 0.2450), denaturing-reducing conditions revealed cysteine contents of 98% and 101%, towards the theoretical value of 58, for the evaluated products from different Etanercept manufacturers. DLM supported equality between Rituximab products under native (P = 0.7499) and denaturing conditions (P = 0.8027), but showed statistical differences among Etanercept products under native conditions (P < 0.001). DLM suggested that Infinitam has fewer exposed thiols than Enbrel, although DTNB method, circular dichroism (CD), fluorescence (TCSPC), and activity (TNFα neutralization) showed no differences. Overall, this data revealed the capabilities and drawbacks of each thiol quantification technique and their correlation with protein structure. PMID:24963443

  18. Comparability of a three-dimensional structure in biopharmaceuticals using spectroscopic methods.

    PubMed

    Pérez Medina Martínez, Víctor; Abad-Javier, Mario E; Romero-Díaz, Alexis J; Villaseñor-Ortega, Francisco; Pérez, Néstor O; Flores-Ortiz, Luis F; Medina-Rivero, Emilio

    2014-01-01

    Protein structure depends on weak interactions and covalent bonds, like disulfide bridges, established according to the environmental conditions. Here, we present the validation of two spectroscopic methodologies for the measurement of free and unoxidized thiols, as an attribute of structural integrity, using 5,5'-dithionitrobenzoic acid (DTNB) and DyLight Maleimide (DLM) as derivatizing agents. These methods were used to compare Rituximab and Etanercept products from different manufacturers. Physicochemical comparability was demonstrated for Rituximab products as DTNB showed no statistical differences under native, denaturing, and denaturing-reducing conditions, with Student's t-test P values of 0.6233, 0.4022, and 0.1475, respectively. While for Etanercept products no statistical differences were observed under native (P = 0.0758) and denaturing conditions (P = 0.2450), denaturing-reducing conditions revealed cysteine contents of 98% and 101%, towards the theoretical value of 58, for the evaluated products from different Etanercept manufacturers. DLM supported equality between Rituximab products under native (P = 0.7499) and denaturing conditions (P = 0.8027), but showed statistical differences among Etanercept products under native conditions (P < 0.001). DLM suggested that Infinitam has fewer exposed thiols than Enbrel, although DTNB method, circular dichroism (CD), fluorescence (TCSPC), and activity (TNF α neutralization) showed no differences. Overall, this data revealed the capabilities and drawbacks of each thiol quantification technique and their correlation with protein structure. PMID:24963443

  19. Structure-reactivity relationship of Amadori rearrangement products compared to related ketoses.

    PubMed

    Kaufmann, Martin; Meissner, Philipp M; Pelke, Daniel; Mügge, Clemens; Kroh, Lothar W

    2016-06-16

    Structure-reactivity relationships of Amadori rearrangement products compared to their related ketoses were derived from multiple NMR spectroscopic techniques. Besides structure elucidation of six Amadori rearrangement products derived from d-glucose and d-galactose with l-alanine, l-phenylalanine and l-proline, especially quantitative (13)C selective saturation transfer NMR spectroscopy was applied to deduce information on isomeric systems. It could be shown exemplarily that the Amadori compound N-(1-deoxy-d-fructos-1-yl)-l-proline exhibits much higher isomerisation rates than d-fructose, which can be explained by C-1 substituent mediated intramolecular catalysis. In combination with a reduced carbonyl activity of Amadori compounds compared to their related ketoses which results in an increased acyclic keto isomer concentration, the results on isomerisation dynamics lead to a highly significant increased reactivity of Amadori compounds. This can be clearly seen, comparing approximated carbohydrate milieu stability time constants (ACuSTiC) which is 1 s for N-(1-deoxy-d-fructos-1-yl)-l-proline and 10 s for d-fructose at pD 4.20 ± 0.05 at 350 K. In addition, first NMR spectroscopic data are provided, which prove that α-pyranose of (amino acid substituted) d-fructose adopts both, (2)C5 and (5)C2 conformation. PMID:27152632

  20. Integration of multi-temporal spectral and structural information to map wetland vegetation in a brackish Connecticut marsh

    NASA Astrophysics Data System (ADS)

    Gilmore, M. S.; Wilson, E. H.; Barrett, N.; Civco, D. L.; Prisloe, S.; Hurd, J. D.; Chadwick, C.

    2008-12-01

    This study utilizes multitemporal QuickBird and single date LiDar canopy height data to classify the common plant communities of a tidal marsh at the mouth of the Connecticut River. A specific goal was to map the expanding distribution of non-native Phragmites australis (Cav.) Trin ex Steud (common reed), which has been outcompeting native species, particularly in disturbed marshes. P. australis spreads vigorously, forming dense monocultures that result in reduced biodiversity of plant, avian and macroinvertebrate species. We collected visible to near-infrared (VNIR) reflectance spectra of the dominant plant species S. patens (salt meadow grass), Typha spp. (cattail), and P. australis over two growing seasons to develop metrics that maximize phenological spectral and canopy height variability to distinguish these plants within a complex marsh community containing >100 plant species. Relative to other species, P. australis is best distinguished by its high NIR response and height late in the growing season. Typha spp. was well distinguished from other species by its high red/green ratio and S. patens by a unique green/blue ratio and low heights throughout the growing season. The field spectra and LiDar-derived heights were used to guide an object-oriented classification methodology using multitemporal QuickBird data collected over the same time interval as the field spectra. The classification was validated using a field inventory of marsh vegetation. Overall maximum fuzzy accuracy for the classification was 97% for Phragmites, 63% for Typha spp. and 80% for S. patens meadows; this improved to 97%, 76%, and 92%, respectively, using a fuzzy acceptable match measure. Image acquisition timing was critical for the identification of targeted plant species in this heterogeneous marsh. These datasets and protocols may provide coastal resource managers, municipal officials and researchers a set of recommended guidelines for remote sensing data collection for marsh inventory

  1. Structural violence in long-term, residential care for older people: Comparing Canada and Scandinavia

    PubMed Central

    Banerjee, Albert; Daly, Tamara; Armstrong, Pat; Szebehely, Marta; Armstrong, Hugh; LaFrance, Stirling

    2014-01-01

    Canadian frontline careworkers are six times more likely to experience daily physical violence than their Scandinavian counterparts. This paper draws on a comparative survey of residential careworkers serving older people across three Canadian provinces (Manitoba, Nova Scotia, Ontario) and four countries that follow a Scandinavian model of social care (Denmark, Finland, Norway, Sweden) conducted between 2005 and 2006. Ninety percent of Canadian frontline careworkers experienced physical violence from residents or their relatives and 43 percent reported physical violence on a daily basis. Canadian focus groups conducted in 2007 reveal violence was often normalized as an inevitable part of elder-care. We use the concept of “structural violence” (Galtung, 1969) to raise questions about the role that systemic and organizational factors play in setting the context for violence. Structural violence refers to indirect forms of violence that are built into social structures and that prevent people from meeting their basic needs or fulfilling their potential. We applied the concept to long-term residential care and found that the poor quality of the working conditions and inadequate levels of support experienced by Canadian careworkers constitute a form of structural violence. Working conditions are detrimental to careworker’s physical and mental health, and prevent careworkers from providing the quality of care they are capable of providing and understand to be part of their job. These conditions may also contribute to the violence workers experience, and further investigation is warranted. PMID:22204839

  2. Comparative metabolomics and structural characterizations illuminate colibactin pathway-dependent small molecules.

    PubMed

    Vizcaino, Maria I; Engel, Philipp; Trautman, Eric; Crawford, Jason M

    2014-07-01

    The gene cluster responsible for synthesis of the unknown molecule "colibactin" has been identified in mutualistic and pathogenic Escherichia coli. The pathway endows its producer with a long-term persistence phenotype in the human bowel, a probiotic activity used in the treatment of ulcerative colitis, and a carcinogenic activity under host inflammatory conditions. To date, functional small molecules from this pathway have not been reported. Here we implemented a comparative metabolomics and targeted structural network analyses approach to identify a catalog of small molecules dependent on the colibactin pathway from the meningitis isolate E. coli IHE3034 and the probiotic E. coli Nissle 1917. The structures of 10 pathway-dependent small molecules are proposed based on structural characterizations and network relationships. The network will provide a roadmap for the structural and functional elucidation of a variety of other small molecules encoded by the pathway. From the characterized small molecule set, in vitro bacterial growth inhibitory and mammalian CNS receptor antagonist activities are presented. PMID:24932672

  3. Sub Angstrom imaging of dislocation core structures: How well areexperiments comparable with theory?

    SciTech Connect

    Kisielowski, C.; Freitag, B.; Xu, X.; Beckman, S.P.; Chrzan, D.C.

    2005-12-16

    During the past 50 years Transmission Electron Microscopy (TEM) has evolved from an imaging tool to a quantitative method that approaches the ultimate goal of understanding the atomic structure of materials atom by atom in three dimensions both experimentally and theoretically. Today's TEM abilities are tested in the special case of a Ga terminated 30 degree partial dislocation in GaAs:Be where it is shown that a combination of high-resolution phase contrast imaging, Scanning TEM, and local Electron Energy Loss Spectroscopy allows for a complete analysis of dislocation cores and associated stacking faults. We find that it is already possible to locate atom column positions with picometer precision in directly interpretable images of the projected crystal structure and that chemically different elements can already be identified together with their local electronic structure. In terms of theory, the experimental results can be quantitatively compared with ab initio electronic structure total energy calculations. By combining elasticity theory methods with atomic theory an equivalent crystal volume can be addressed. Therefore, it is already feasible to merge experiments and theory on a picometer length scale. While current experiments require the utilization of different, specialized instruments it is foreseeable that the rapid improvement of electron optical elements will soon generate a next generation of microscopes with the ability to image and analyze single atoms in one instrument with deep sub Angstrom spatial resolution and an energy resolution better than 100 meV.

  4. Comparative analysis of the friction stir welded aluminum-magnesium alloy joint grain structure

    NASA Astrophysics Data System (ADS)

    Zaikina, A. A.; Sizova, O. V.; Novitskaya, O. S.

    2015-10-01

    A comparative test of the friction stir welded aluminum-magnesium alloy joint microstructure for plates of a different thickness was carried out. Finding out the structuring regularities in the weld nugget zone, that is the strongest zone of the weld, the effects of temperature-deformational conditions on the promotion of a metal structure refinement mechanism under friction stir welding can be determined. In this research friction stir welded rolled plates of an AMg5M alloy; 5 and 8 mm thick were investigated. Material fine structure pictures of the nugget zone were used to identify and measure subgrain and to define a second phase location. By means of optical microscopy it was shown that the fine-grained structure developed in the nugget zone. The grain size was 5 flm despite the thickness of the plates. In the sample 5.0 mm thick grains were coaxial, while in the sample 8.0 mm thick grains were elongate at a certain angle to the tool travel direction.

  5. A comparative structure-function analysis of active-site inhibitors of Vibrio cholerae cholix toxin.

    PubMed

    Lugo, Miguel R; Merrill, A Rod

    2015-09-01

    Cholix toxin from Vibrio cholerae is a novel mono-ADP-ribosyltransferase (mART) toxin that shares structural and functional properties with Pseudomonas aeruginosa exotoxin A and Corynebacterium diphtheriae diphtheria toxin. Herein, we have used the high-resolution X-ray structure of full-length cholix toxin in the apo form, NAD(+) bound, and 10 structures of the cholix catalytic domain (C-domain) complexed with several strong inhibitors of toxin enzyme activity (NAP, PJ34, and the P-series) to study the binding mode of the ligands. A pharmacophore model based on the active pose of NAD(+) was compared with the active conformation of the inhibitors, which revealed a cationic feature in the side chain of the inhibitors that may determine the active pose. Moreover, a conformational search was conducted for the missing coordinates of one of the main active-site loops (R-loop). The resulting structural models were used to evaluate the interaction energies and for 3D-QSAR modeling. Implications for a rational drug design approach for mART toxins were derived. PMID:25756608

  6. Comparing posttraumatic stress disorder's symptom structure between deployed and nondeployed veterans.

    PubMed

    Engdahl, Ryan M; Elhai, Jon D; Richardson, J Don; Frueh, B Christopher

    2011-03-01

    We tested two empirically validated 4-factor models of posttraumatic stress disorder (PTSD) symptoms using the PTSD Checklist: King, Leskin, King, and Weathers' (1998) model including reexperiencing, avoidance, emotional numbing, and hyperarousal factors, and Simms, Watson, and Doebbeling's (2002) model including reexperiencing, avoidance, dysphoria, and hyperarousal. Our aim was to determine which fit better in two groups of military veterans: peacekeepers previously deployed to a war zone (deployed group) and those trained for peacekeeping operations who were not deployed (nondeployed group). We compared the groups using multigroup confirmatory factor analysis. Adequate model fit was demonstrated among the nondeployed group, with no significant difference between King et al.'s (1998) model (separating avoidance and numbing) and Simms et al.'s (2002) similar model involving a dysphoria factor. A better fitting factor structure consistent with Simms et al.'s (2002) model was found in the deployed group. Comprehensive measurement invariance testing demonstrated significant differences between the deployed and nondeployed groups on all structural parameters, except observed variable intercepts (thus indicating similarities only in PTSD item severity). These findings add to researchers' understanding of PTSD's factor structure, given the revision of PTSD that will appear in the forthcoming 5th edition of the Diagnostic and Statistical Manual of Mental Disorders (American Psychiatric Association, 2010)--namely, that the factor structure may be quite different between groups with and without exposure to major traumatic events. PMID:21171785

  7. Comparative study of two structures of shunt active filter suppressing particular harmonics

    NASA Astrophysics Data System (ADS)

    Benchaita, L.; Salem Nia, A.; Saadate, S.

    1998-07-01

    This paper deals with the study of shunt active filters used for suppressing particular harmonics generated by nonlinear loads in utility distribution power systems. Both structures of shunt active filter, voltage source active filter (VSAF) and current source active filter (CSAF), are considered. The analytical study of specific harmonics identification in a given spectrum is first presented. For simulation as well as experimentation the nonlinear load is a conventional three phase thyristor rectifier and harmonics 5 and 7 are selected to be eliminated by active filter. The whole system consisting of the ac power supply network, the SCR rectifier and the shunt active filter (VSAF/CSAF) is then simulated. The simulation results are discussed and the efficiency of the two kinds of active filter are compared. Finally, for the first structure, VSAF, the simulation results are confirmed by experimental test realized by means of a fully digital control active power filter developed in our laboratory.

  8. [Casting faults and structural studies on bonded alloys comparing centrifugal castings and vacuum pressure castings].

    PubMed

    Fuchs, P; Küfmann, W

    1978-07-01

    The casting processes in use today such as centrifugal casting and vacuum pressure casting were compared with one another. An effort was made to answer the question whether the occurrence of shrink cavities and the mean diameter of the grain of the alloy is dependent on the method of casting. 80 crowns were made by both processes from the baked alloys Degudent Universal, Degudent N and the trial alloy 4437 of the firm Degusa. Slice sections were examined for macro and micro-porosity and the structural appearance was evaluated by linear analysis. Statistical analysis showed that casting faults and casting structure is independent of the method used and their causes must be found in the conditions of casting and the composition of the alloy. PMID:352670

  9. A comparative investigation for the nondestructive testing of honeycomb structures by holographic interferometry and infrared thermography

    NASA Astrophysics Data System (ADS)

    Sfarra, S.; Ibarra-Castanedo, C.; Avdelidis, N. P.; Genest, M.; Bouchagier, L.; Kourousis, D.; Tsimogiannis, A.; Anastassopoulous, A.; Bendada, A.; Maldague, X.; Ambrosini, D.; Paoletti, D.

    2010-03-01

    The nondestructive testing (NDT) of honeycomb sandwich structures has been the subject of several studies. Classical techniques such as ultrasound testing and x-rays are commonly used to inspect these structures. Holographic interferometry (HI) and infrared thermography (IT) have shown to be interesting alternatives. Holography has been successfully used to detect debonding between the skin and the honeycomb core on honeycomb panels under a controlled environment. Active thermography has proven to effectively identify the most common types of defects (water ingress, debonding, crushed core, surface impacts) normally present in aeronautical honeycomb parts while inspecting large surfaces in a fast manner. This is very attractive for both the inspection during the manufacturing process and for in situ regular NDT assessment. A comparative experimental investigation is discussed herein to evaluate the performance of HI and IT for the NDT on a honeycomb panel with fabricated defects. The main advantages and limitations of both techniques are enumerated and discussed.

  10. A comparative study of the structure and cytotoxicity of polytetrafluoroethylene after ion etching and ion implantation

    NASA Astrophysics Data System (ADS)

    Shtansky, D. V.; Glushankova, N. A.; Kiryukhantsev-Korneev, F. V.; Sheveiko, A. N.; Sigarev, A. A.

    2011-03-01

    The ion-plasma treatment has been widely used for modifying the surface structure of polymers in order to improve their properties, but it can lead to destruction of the surface and, as a consequence, to an increase in their toxicity. A comparative study of the structure and cytotoxicity of polytetrafluoroethylene (PTFE) after the ion etching (IE) and ion implantation (II) for 10 min with energy densities of 363 and 226 J/cm2, respectively, has been performed. It has been shown that, unlike the ion implantation, the ion etching results in the destruction of the polymer and in the appearance of the cytotoxicity. The factors responsible for this effect, which are associated with the bulk and surface treatment, as well as with the influence of the temperature, have been discussed.

  11. FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 4-hydroxypteridine

    NASA Astrophysics Data System (ADS)

    Govindarajan, M.; Karabacak, M.

    2013-04-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 100-4000 cm-1 and 400-4000 cm-1 respectively, for 4-hydroxypteridine (C6H4N4O, 4HDPETN) molecule. The potential energy curve shows that 4HDPETN molecule has two stable structures. The computational results diagnose the most stable conformer of the 4HDPETN as the S1 structure. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of structure optimizations and normal coordinate force field calculations based density functional theory (DFT) and ab initio HF methods and different basis sets combination. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other method. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) complements with the experimental findings. In addition, molecular electrostatic potential, nonlinear optical and thermodynamic properties of the title compound were performed. Mulliken and natural charges of the title molecule were also calculated and interpreted.

  12. Spectral tunability of realistic plasmonic nanoantennas

    SciTech Connect

    Portela, Alejandro; Matsui, Hiroaki; Tabata, Hitoshi; Yano, Takaaki; Hayashi, Tomohiro; Hara, Masahiko; Santschi, Christian; Martin, Olivier J. F.

    2014-09-01

    Single nanoantenna spectroscopy was carried out on realistic dipole nanoantennas with various arm lengths and gap sizes fabricated by electron-beam lithography. A significant difference in resonance wavelength between realistic and ideal nanoantennas was found by comparing their spectral response. Consequently, the spectral tunability (96 nm) of the structures was significantly lower than that of simulated ideal nanoantennas. These observations, attributed to the nanofabrication process, are related to imperfections in the geometry, added metal adhesion layer, and shape modifications, which are analyzed in this work. Our results provide important information for the design of dipole nanoantennas clarifying the role of the structural modifications on the resonance spectra, as supported by calculations.

  13. Comparative structure analysis of non-polar organic ferrofluids stabilized by saturated mono-carboxylic acids.

    PubMed

    Avdeev, M V; Bica, D; Vékás, L; Aksenov, V L; Feoktystov, A V; Marinica, O; Rosta, L; Garamus, V M; Willumeit, R

    2009-06-01

    The structure of ferrofluids (magnetite in decahydronaphtalene) stabilized with saturated mono-carboxylic acids of different chain lengths (lauric, myristic, palmitic and stearic acids) is studied by means of magnetization analysis and small-angle neutron scattering. It is shown that in case of saturated acid surfactants, magnetite nanoparticles are dispersed in the carrier approximately with the same size distribution whose mean value and width are significantly less as compared to the classical stabilization with non-saturated oleic acid. The found thickness of the surfactant shell around magnetite is analyzed with respect to stabilizing properties of mono-carboxylic acids. PMID:19376524

  14. A comparative study of the inner ear structures of artiodactyls and early cetaceans

    SciTech Connect

    Klingshirn, M.A.; Luo, Z.

    1994-12-31

    It has been suggested that the order Cetacea (whales and porpoises) are closely related to artiodactyls, even-hoofed ungulate mammals such as the pig and cow. Paleontological and molecular data strongly supports this concept of phylogenetic relationships. In a study of DNA sequences of two mitochondrial ribosomal gene segments of cetaceans, the artiodactyls were found to be closest related to Cetaceans. These well accepted studies on the phylogenetic affinities of artiodactyls and cetaceans cause us to conduct a comparative study of the bony structure of the inner ear of these two taxa.

  15. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    NASA Astrophysics Data System (ADS)

    Man-Hong, Zhang

    2016-05-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. Project supported by the National Natural Science Foundation of China (Grant No. 61176080).

  16. Derivatives of Δ 2-pyrazoline-products of 1,5-diaminotetrazole interaction with chalcone: Molecular structure and spectral properties

    NASA Astrophysics Data System (ADS)

    Kolos, N. N.; Paponov, B. V.; Orlov, V. D.; Lvovskaya, M. I.; Doroshenko, A. O.; Shishkin, O. V.

    2006-03-01

    1,5-diaminotetrazole at conditions of its interaction with chalcones (1,3-diphenylpropenones) in hot DMF undergoes Dimroth rearrangement to 5-tetrazolylhydrazine, which results in formation of 1-(5-tetrazolyl)-3,5-diaryl-Δ 2-pyrazolines ( I). Structure of the obtained products was confirmed by their parallel synthesis and X-ray structural analysis. Unusual fluorescence behavior of the tetrazolopyrazolynes in polar solvents was attributed to the dissociation of their highly acidic tetrazole N-H group. The last hypothesis was confirmed at the investigation of the protolytic interactions of I with tertiary amine.

  17. Modified tandem gratings anastigmatic imaging spectrometer with oblique incidence for spectral broadband

    NASA Astrophysics Data System (ADS)

    Cui, Chengguang; Wang, Shurong; Huang, Yu; Xue, Qingsheng; Li, Bo; Yu, Lei

    2015-09-01

    A modified spectrometer with tandem gratings that exhibits high spectral resolution and imaging quality for solar observation, monitoring, and understanding of coastal ocean processes is presented in this study. Spectral broadband anastigmatic imaging condition, spectral resolution, and initial optical structure are obtained based on geometric aberration theory. Compared with conventional tandem gratings spectrometers, this modified design permits flexibility in selecting gratings. A detailed discussion of the optical design and optical performance of an ultraviolet spectrometer with tandem gratings is also included to explain the advantage of oblique incidence for spectral broadband.

  18. Comparative Study of Anterior Eye Segment Measurements with Spectral Swept-Source and Time-Domain Optical Coherence Tomography in Eyes with Corneal Dystrophies

    PubMed Central

    Nowinska, Anna K.; Teper, Sławomir J.; Janiszewska, Dominika A.; Lyssek-Boron, Anita; Dobrowolski, Dariusz; Koprowski, Robert; Wylegala, Edward

    2015-01-01

    Purpose. To compare anterior eye segment measurements and morphology obtained with two optical coherence tomography systems (TD OCT, SS OCT) in eyes with corneal dystrophies (CDs). Methods. Fifty healthy volunteers (50 eyes) and 54 patients (96 eyes) diagnosed with CD (epithelial basement membrane dystrophy, EBMD = 12 eyes; Thiel-Behnke CD = 6 eyes; lattice CD TGFBI type = 15 eyes; granular CD type 1 = 7 eyes, granular CD type 2 = 2 eyes; macular CD = 23 eyes; and Fuchs endothelial CD = 31 eyes) were recruited for the study. Automated and manual central corneal thickness (aCCT, mCCT), anterior chamber depth (ACD), and nasal and temporal trabecular iris angle (nTIA, tTIA) were measured and compared with Bland-Altman plots. Results. Good agreement between the TD and SS OCT measurements was demonstrated for mCCT and aCCT in normal individuals and for mCCT in the CDs group. The ACD, nTIA, and tTIA measurements differed significantly in both groups. TBCD, LCD, and FECD caused increased CCT. MCD caused significant corneal thinning. FECD affected all analyzed parameters. Conclusions. Better agreement between SS OCT and TD OCT measurements was demonstrated in normal individuals compared to the CDs group. OCT provides comprehensive corneal deposits analysis and demonstrates the association of CD with CCT, ACD, and TIA measurements. PMID:26457303

  19. Application of Spectral Analysis Techniques in the Intercomparison of Aerosol Data: Part III. Using Combined PCA to Compare Spatiotemporal Variability of MODIS, MISR and OMI Aerosol Optical Depth

    NASA Technical Reports Server (NTRS)

    Li, Jing; Carlson, Barbara E.; Lacis, Andrew A.

    2014-01-01

    Satellite measurements of global aerosol properties are very useful in constraining aerosol parameterization in climate models. The reliability of different data sets in representing global and regional aerosol variability becomes an essential question. In this study, we present the results of a comparison using combined principal component analysis (CPCA), applied to monthly mean, mapped (Level 3) aerosol optical depth (AOD) product from Moderate Resolution Imaging Spectroradiometer (MODIS), Multiangle Imaging Spectroradiometer (MISR), and Ozone Monitoring Instrument (OMI). This technique effectively finds the common space-time variability in the multiple data sets by decomposing the combined AOD field. The results suggest that all of the sensors capture the globally important aerosol regimes, including dust, biomass burning, pollution, and mixed aerosol types. Nonetheless, differences are also noted. Specifically, compared with MISR and OMI, MODIS variability is significantly higher over South America, India, and the Sahel. MODIS deep blue AOD has a lower seasonal variability in North Africa, accompanied by a decreasing trend that is not found in either MISR or OMI AOD data. The narrow swath of MISR results in an underestimation of dust variability over the Taklamakan Desert. The MISR AOD data also exhibit overall lower variability in South America and the Sahel. OMI does not capture the Russian wild fire in 2010 nor the phase shift in biomass burning over East South America compared to Central South America, likely due to cloud contamination and the OMI row anomaly. OMI also indicates a much stronger (boreal) winter peak in South Africa compared with MODIS and MISR.

  20. Application of spectral analysis techniques in the intercomparison of aerosol data: Part III. Using combined PCA to compare spatiotemporal variability of MODIS, MISR, and OMI aerosol optical depth

    NASA Astrophysics Data System (ADS)

    Li, Jing; Carlson, Barbara E.; Lacis, Andrew A.

    2014-04-01

    Satellite measurements of global aerosol properties are very useful in constraining aerosol parameterization in climate models. The reliability of different data sets in representing global and regional aerosol variability becomes an essential question. In this study, we present the results of a comparison using combined principal component analysis (CPCA), applied to monthly mean, mapped (Level 3) aerosol optical depth (AOD) product from Moderate Resolution Imaging Spectroradiometer (MODIS), Multiangle Imaging Spectroradiometer (MISR), and Ozone Monitoring Instrument (OMI). This technique effectively finds the common space-time variability in the multiple data sets by decomposing the combined AOD field. The results suggest that all of the sensors capture the globally important aerosol regimes, including dust, biomass burning, pollution, and mixed aerosol types. Nonetheless, differences are also noted. Specifically, compared with MISR and OMI, MODIS variability is significantly higher over South America, India, and the Sahel. MODIS deep blue AOD has a lower seasonal variability in North Africa, accompanied by a decreasing trend that is not found in either MISR or OMI AOD data. The narrow swath of MISR results in an underestimation of dust variability over the Taklamakan Desert. The MISR AOD data also exhibit overall lower variability in South America and the Sahel. OMI does not capture the Russian wild fire in 2010 nor the phase shift in biomass burning over East South America compared to Central South America, likely due to cloud contamination and the OMI row anomaly. OMI also indicates a much stronger (boreal) winter peak in South Africa compared with MODIS and MISR.

  1. Comparative analysis of the structure and function of adenovirus virus-associated RNAs.

    PubMed Central

    Ma, Y; Mathews, M B

    1993-01-01

    The protein kinase DAI is an important component of the interferon-induced cellular defense mechanism. In cells infected by adenovirus type 2 (Ad2), activation of the kinase is prevented by the synthesis of a small, highly ordered virus-associated (VA) RNA, VA RNAI. The inhibitory function of this RNA depends on its structure, which has been partially elucidated by a combination of mutagenesis and RNase sensitivity analysis. To gain further insight into the structure and function of this regulatory RNA, we have compared the primary sequences, secondary structures, and functions of seven VA RNA species from five human and animal adenoviruses. The sequences exhibit variable degrees of homology, with a particularly close relationship between the VA RNAII species of Ad2 and Ad7 and notably divergent sequence for the avian (CELO) virus VA RNA. Apart from two pairs of mutually complementary tetranucleotides which are highly conserved, homologies are limited to transcription signals located within the RNA sequence and at its termini. Secondary structure analysis indicated that all seven RNAs conform to the model in which VA RNA possesses three main structural regions, a terminal stem, an apical stem-loop, and a central domain, although these elements vary in size and other details. The apical stem is implicated in binding to DAI, and the central domain is essential for inhibition of DAI activation. One of the pairs of conserved tetranucleotides (CCGG:C/UCGG) provides further evidence for the existence of the apical stem, but the other conserved pair (GGGU:ACCC) strongly suggests a revised structure for the central domain. In two functional assays conducted in vivo, the VA RNAI species of Ad2 and Ad7 were the most active, their corresponding VA RNAII species displayed little activity, and the single VA RNAs of Ad12 and simian adenovirus type 7 exhibited intermediate activity. Correlation of the structural and functional data suggests that the VA RNAII species adopt a

  2. A study of the H-bonded structures and infrared and Raman spectral analysis of carbohydrazide and thiocarbohydrazide

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.; Förner, Wolfgang

    2013-04-01

    The complex conformational profile and the vibrational spectra of carbohydrazide (1,3-diaminourea) and thiocarbohydrazide were investigated by the DFT-B3LYP and ab initio MP2 and MP4(SDQ) levels of theory using the 6-311G** basis set. The planar syn-cis-anti-trans structure of the two molecules with Cs symmetry was predicted to have an imaginary frequency. The corresponding non-planar structure (C1 symmetry) was predicted to be the lowest energy structure and to have a positive real frequency as the real minima of the molecules. The stability of the non-planar structure agrees with the X-ray study of carbohydrazide where significant molecular distortions from planarity were reported for the lowest energy form as a result of strong intermolecular hydrogen bonding in the crystal. The vibrational wavenumbers of the lowest energy non-planar conformer of carbohydrazide and thiocarbohydrazide were computed at the B3LYP level and complete vibrational assignments were provided on the basis of the combined DFT-B3LYP results, normal coordinate calculations and experimental infrared and Raman data.

  3. Spectral and structural density functional theory on 4-ethyl and 4-(p-tolyl)-1-(pyridin-2-yl)thiosemicarbazides and their Pd(II) complexes

    NASA Astrophysics Data System (ADS)

    Abdel-Rhman, Mohamed H.; Hassanian, Mohamed M.; El-Asmy, Ahmed A.

    2012-07-01

    The study deals with the experimental and theoretical calculations of 4-ethyl and 4-(p-tolyl)-1-(pyridin-2-yl)thiosemicarbazides and their Pd(II) complexes. Quantum chemical calculations of geometry, vibrational wavenumbers, 1H NMR and Natural Bond Orbital (NBO) analysis of the ligands and their Pd(II) complexes have been carried out by DFT/B3LYP method combined with 6-311++G(d,p) and DGTZVP basis sets. The geometry optimized structures of the ligands confirming the involvement of N1H in intramolecular H-bond with the. The DFT calculated spectral data showed good agreement with the experimental data supporting the obtained geometries for the ligands and Pd(II) complexes. The NBO analysis confirmed the formation of bonds with sulfur, σ(Pd-S), and nitrogen (N1) described as donation of electron density from a lone pair orbital on each nitrogen atom to palladium orbitals.

  4. Structural investigation of the alpha-1-antichymotrypsin: prostate-specific antigen complex by comparative model building.

    PubMed Central

    Villoutreix, B. O.; Lilja, H.; Pettersson, K.; Lövgren, T.; Teleman, O.

    1996-01-01

    Prostate-specific antigen (PSA), produced by prostate cells, provides an excellent serum marker for prostate cancer. It belongs to the human kallikrein family of enzymes, a second prostate-derived member of which is human glandular kallikrein-1 (hK2). Active PSA and hK2 are both 237-residue kallikrein-like proteases, based on sequence homology. An hK2 model structure based on the serine protease fold is presented and compared to PSA and six other serine proteases in order to analyze in depth the role of the surface-accessible loops surrounding the active site. The results show that PSA and hK2 share extensive structural similarity and that most amino acid replacements are centered on the loops surrounding the active site. Furthermore, the electrostatic potential surfaces are very similar for PSA and hK2. PSA interacts with at least two serine protease inhibitors (serpins): alpha-1-antichymotrypsin (ACT) and protein C inhibitor (PCI). Three-dimensional model structures of the uncleaved ACT molecule were developed based upon the recent X-ray structure of uncleaved antithrombin. The serpin was docked both to PSA and hK2. Amino acid replacements and electrostatic complementarities indicate that the overall orientation of the proteins in these complexes is reasonable. In order to investigate PSA's heparin interaction sites, electrostatic computations were carried out on PSA, hK2, protein C, ACT, and PCI. Two heparin binding sites are suggested on the PSA surface and could explain the enhanced complex formation between PSA and PCI, while inhibiting the formation of the ACT-PSA complex, PSA, hK2, and their preliminary complexes with ACT should facilitate the understanding and prediction of structural and functional properties for these important proteins also with respect to prostate diseases. PMID:8732755

  5. Comparative Analysis of Data Structures for Storing Massive Tins in a Dbms

    NASA Astrophysics Data System (ADS)

    Kumar, K.; Ledoux, H.; Stoter, J.

    2016-06-01

    Point cloud data are an important source for 3D geoinformation. Modern day 3D data acquisition and processing techniques such as airborne laser scanning and multi-beam echosounding generate billions of 3D points for simply an area of few square kilometers. With the size of the point clouds exceeding the billion mark for even a small area, there is a need for their efficient storage and management. These point clouds are sometimes associated with attributes and constraints as well. Storing billions of 3D points is currently possible which is confirmed by the initial implementations in Oracle Spatial SDO PC and the PostgreSQL Point Cloud extension. But to be able to analyse and extract useful information from point clouds, we need more than just points i.e. we require the surface defined by these points in space. There are different ways to represent surfaces in GIS including grids, TINs, boundary representations, etc. In this study, we investigate the database solutions for the storage and management of massive TINs. The classical (face and edge based) and compact (star based) data structures are discussed at length with reference to their structure, advantages and limitations in handling massive triangulations and are compared with the current solution of PostGIS Simple Feature. The main test dataset is the TIN generated from third national elevation model of the Netherlands (AHN3) with a point density of over 10 points/m2. PostgreSQL/PostGIS DBMS is used for storing the generated TIN. The data structures are tested with the generated TIN models to account for their geometry, topology, storage, indexing, and loading time in a database. Our study is useful in identifying what are the limitations of the existing data structures for storing massive TINs and what is required to optimise these structures for managing massive triangulations in a database.

  6. Comparing the performance of different model structures with respect to different hydrological signatures

    NASA Astrophysics Data System (ADS)

    Euser, T.; Winsemius, H. C.; Hrachowitz, M.; Fenicia, F.; Savenije, H. H. G.

    2012-04-01

    Correctly representing the dominant flow generation processes in conceptual rainfall-runoff models is crucial for ensuring adequate predictive power of the models. Recent work showed that on the small scale uniqueness of place requires different model structures for different catchments and that different calibration strategies frequently result in a wide range of model parameter sets. In this study we investigate the following research questions: (1) What is the effect of different calibration objective functions on the model performance? (2) Can the difference in performance of specific objective functions be related to hydrological signatures and physical catchment characteristics. Data from four experimental (approx. 1000 km2) sub-catchments (Alzette, Kyll, Orne and Seille) of the Moselle were used in this study. Eleven conceptual model structures (HBV, GR4J and 9 SUPERFLEX (flexible) model structures) of varying level of complexity are applied on each of the four study catchments. Besides classical objective functions (eg. Nash-Sutcliffe efficiency), additional objective functions are defined based on several hydrological signatures, such as the flow duration curve, rising limb density and auto-correlation. A multi-objective optimization is performed on all the objective functions for each catchment and each model structure considered. The results of the multi-objective optimization are then compared using Principle Component Analysis in order to identify the causes for differences in performance in the objective functions and relate these to physical catchment characteristics such as elevation, shape of the catchment and the height distribution above the nearest drain within a catchment. If such relationships are found then they can help to a priori identify suitable model structures and hydrological signatures in a catchment, given its spatial scale and physical characteristics.

  7. Some issues related to the novel spectral acceleration method for the fast computation of radiation/scattering from one-dimensional extremely large scale quasi-planar structures

    NASA Astrophysics Data System (ADS)

    Torrungrueng, Danai; Johnson, Joel T.; Chou, Hsi-Tseng

    2002-03-01

    The novel spectral acceleration (NSA) algorithm has been shown to produce an $[\\mathcal{O}]$(Ntot) efficient iterative method of moments for the computation of radiation/scattering from both one-dimensional (1-D) and two-dimensional large-scale quasi-planar structures, where Ntot is the total number of unknowns to be solved. This method accelerates the matrix-vector multiplication in an iterative method of moments solution and divides contributions between points into ``strong'' (exact matrix elements) and ``weak'' (NSA algorithm) regions. The NSA method is based on a spectral representation of the electromagnetic Green's function and appropriate contour deformation, resulting in a fast multipole-like formulation in which contributions from large numbers of points to a single point are evaluated simultaneously. In the standard NSA algorithm the NSA parameters are derived on the basis of the assumption that the outermost possible saddle point, φs,max, along the real axis in the complex angular domain is small. For given height variations of quasi-planar structures, this assumption can be satisfied by adjusting the size of the strong region Ls. However, for quasi-planar structures with large height variations, the adjusted size of the strong region is typically large, resulting in significant increases in computational time for the computation of the strong-region contribution and degrading overall efficiency of the NSA algorithm. In addition, for the case of extremely large scale structures, studies based on the physical optics approximation and a flat surface assumption show that the given NSA parameters in the standard NSA algorithm may yield inaccurate results. In this paper, analytical formulas associated with the NSA parameters for an arbitrary value of φs,max are presented, resulting in more flexibility in selecting Ls to compromise between the computation of the contributions of the strong and weak regions. In addition, a ``multilevel'' algorithm

  8. Physcomitrella HMGA-type proteins display structural differences compared to their higher plant counterparts

    SciTech Connect

    Lyngaard, Carina; Stemmer, Christian; Stensballe, Allan; Graf, Manuela; Gorr, Gilbert; Decker, Eva; Grasser, Klaus D.

    2008-10-03

    High mobility group (HMG) proteins of the HMGA family are chromatin-associated proteins that act as architectural factors in nucleoprotein structures involved in gene transcription. To date, HMGA-type proteins have been studied in various higher plant species, but not in lower plants. We have identified two HMGA-type proteins, HMGA1 and HMGA2, encoded in the genome of the moss model Physcomitrella patens. Compared to higher plant HMGA proteins, the two Physcomitrella proteins display some structural differences. Thus, the moss HMGA proteins have six (rather than four) AT-hook DNA-binding motifs and their N-terminal domain lacks similarity to linker histone H1. HMGA2 is expressed in moss protonema and it localises to the cell nucleus. Typical of HMGA proteins, HMGA2 interacts preferentially with A/T-rich DNA, when compared with G/C-rich DNA. In cotransformation assays in Physcomitrella protoplasts, HMGA2 stimulated reporter gene expression. In summary, our data show that functional HMGA-type proteins occur in Physcomitrella.

  9. Comparative study of local structure of two cyanobiphenyl liquid crystals by molecular dynamics method

    SciTech Connect

    Gerts, Egor D. Komolkin, Andrei V.; Burmistrov, Vladimir A.; Alexandriysky, Victor V.; Dvinskikh, Sergey V.

    2014-08-21

    Fully-atomistic molecular dynamics simulations were carried out on two similar cyanobiphenyl nematogens, HO-6OCB and 7OCB, in order to study effects of hydrogen bonds on local structure of liquid crystals. Comparable length of these two molecules provides more evident results on the effects of hydrogen bonding. The analysis of radial and cylindrical distribution functions clearly shows the differences in local structure of two mesogens. The simulations showed that anti-parallel alignment is preferable for the HO-6OCB. Hydrogen bonds between OH-groups are observed for 51% of HO-6OCB molecules, while hydrogen bonding between CN- and OH-groups occurs only for 16% of molecules. The lifetimes of H-bonds differ due to different mobility of molecular fragments (50 ps for N⋅⋅⋅H–O and 41 ps for O⋅⋅⋅H–O). Although the standard Optimized Potentials for Liquid Simulations - All-Atom force field cannot reproduce some experimental parameters quantitatively (order parameters are overestimated, diffusion coefficients are not reproduced well), the comparison of relative simulated results for the pair of mesogens is nevertheless consistent with the same relative experimental parameters. Thus, the comparative study of simulated and experimental results for the pair of similar liquid crystals still can be assumed plausible.

  10. The leader peptide of mutacin 1140 has distinct structural components compared to related class I lantibiotics

    PubMed Central

    Escano, Jerome; Stauffer, Byron; Brennan, Jacob; Bullock, Monica; Smith, Leif

    2014-01-01

    Lantibiotics are ribosomally synthesized peptide antibiotics composed of an N-terminal leader peptide that promotes the core peptide's interaction with the post translational modification (PTM) enzymes. Following PTMs, mutacin 1140 is transported out of the cell and the leader peptide is cleaved to yield the antibacterial peptide. Mutacin 1140 leader peptide is structurally unique compared to other class I lantibiotic leader peptides. Herein, we further our understanding of the structural differences of mutacin 1140 leader peptide with regard to other class I leader peptides. We have determined that the length of the leader peptide is important for the biosynthesis of mutacin 1140. We have also determined that mutacin 1140 leader peptide contains a novel four amino acid motif compared to related lantibiotics. PTM enzyme recognition of the leader peptide appears to be evolutionarily distinct from related class I lantibiotics. Our study on mutacin 1140 leader peptide provides a basis for future studies aimed at understanding its interaction with the PTM enzymes. PMID:25400246

  11. A graph-theoretic algorithm for comparative modeling of protein structure.

    PubMed

    Samudrala, R; Moult, J

    1998-05-29

    The interconnected nature of interactions in protein structures appears to be the major hurdle in preventing the construction of accurate comparative models. We present an algorithm that uses graph theory to handle this problem. Each possible conformation of a residue in an amino acid sequence is represented using the notion of a node in a graph. Each node is given a weight based on the degree of the interaction between its side-chain atoms and the local main-chain atoms. Edges are then drawn between pairs of residue conformations/nodes that are consistent with each other (i.e. clash-free and satisfying geometrical constraints). The edges are weighted based on the interactions between the atoms of the two nodes. Once the entire graph is constructed, all the maximal sets of completely connected nodes (cliques) are found using a clique-finding algorithm. The cliques with the best weights represent the optimal combinations of the various main-chain and side-chain possibilities, taking the respective environments into account. The algorithm is used in a comparative modeling scenario to build side-chains, regions of main chain, and mix and match between different homologs in a context-sensitive manner. The predictive power of this method is assessed by applying it to cases where the experimental structure is not known in advance. PMID:9636717

  12. A p-Type Quantum Dot/Organic Donor:Acceptor Solar-Cell Structure for Extended Spectral Response

    SciTech Connect

    Chen, Hsiang-Yu; Hou, Jianhui; Dayal, Smita; Huo, Lijun; Kopidakis, Nikos; Beard, Matthew C.; Luther, Joseph M.

    2011-06-21

    A coupled PbS quantum dot film and a PSBTBT:PCBM bulk heterojunction layer contribute comparable photocurrent in a new stacked solar-cell architecture with sensitivity in the near infrared and an efficiency >4%. With a focus on the energy level alignment between components, time-resolved microwave photoconductivity is used to elucidate the charge transport pathways for electrons and holes.

  13. Structural and spectral perspectives of a novel thiosemicarbazone synthesized from di-2-pyridyl ketone and 4-phenyl-3-thiosemicarbazide

    NASA Astrophysics Data System (ADS)

    Suni, V.; Prathapachandra Kurup, M. R.; Nethaji, Munirathinam

    2006-01-01

    A new thiosemicarbazone, HL is synthesized from di-2-pyridyl ketone and 4-phenyl-3-thiosemicarbazide and structurally and spectrochemically characterized. 1H NMR, 13C NMR, COSY, HMQC and IR spectra of the compound are studied and the proton magnetic resonance spectrum reveals some unprecedented observations. The thione form is predominant in the solid state, as supported by the crystal structure and IR data, while a thiol-thione equilibrium is proposed in the solution state by NMR studies. The compound crystallizes into a monoclinic lattice with space group C2/c and the ZE conformation is exhibited by the thiosemicarbazone. Intra- and intermolecular hydrogen-bonding interactions give rise to a two-dimensional packing in the crystal lattice.

  14. Synthesis, structural, spectral characterization, DFT analysis and antimicrobial studies of aquabis(L-ornithine)copper(II) picrate

    NASA Astrophysics Data System (ADS)

    Kumar, Rakesh; Obrai, Sangeeta; Sharma, Aparna; Kaur Jassal, Amanpreet; Hundal, Maninder Singh; Mitra, Joyee

    2014-10-01

    The present work consists of synthesis, spectroscopic, DFT studies and crystal structure investigation of complex [Cu(L-orn)2(H2O)](PIC)2 (where L-orn = L-ornithine, PIC = picrate anion). The molecular structure of complex was determined by X-ray crystallography and refined by three-dimensional least squares techniques. Copper atom is five coordinate and two molecules of L-ornithine are coordinating with it through their carboxylate oxygens and amine nitrogens whereas the fifth site is occupied by water molecule. Both of the picrate anions are present outside the coordination sphere of metal ion resulting in formation of charge-separated type complex. EPR spectrum suggests about the distorted square-pyramidal geometry of the complex and is confirmed by X-ray crystallography. The optimized structure of the present complex has been studied using the DFT/B3LYP/6-31G*(d,p)/LANL2DZ level of theory. The vibrational assignments and HOMO-LUMO were theoretically examined by means of the hybrid DFT method. Also the antimicrobial properties of the title complex have been explored in the present work.

  15. A new tetranuclear copper(II) Schiff base complex containing Cu 4O 4 cubane core: Structural and spectral characterizations

    NASA Astrophysics Data System (ADS)

    Shit, Shyamapada; Rosair, Georgina; Mitra, Samiran

    2011-04-01

    A new tetra-nuclear coordination complex [Cu 4(HL) 4] ( 1) containing Cu 4O 4 cubane core has been synthesized by using Schiff base ligand [(OH)C 6H 4CH dbnd N sbnd C(CH 3)(CH 2OH) 2] (H 3L), obtained by the 1:1 condensation of 2-amino-2-methyl-1,3-propanediol with salicylaldehyde and thoroughly characterized by micro-analytical, FT-IR, UV-Vis, thermal and room temperature magnetic susceptibility measurements. Structural characterization of the complex has been done by single crystal X-ray diffraction analysis. Structural elucidation reveals versatile coordination modes for two identical alkoxo oxygen atoms of the Schiff base ligand; one in its deprotonated form exhibits μ 3-bridging to bind three similar copper(II) centers whilst the protonated one remains as monodentate or non-coordinating. Structural analysis also shows that the Cu 4O 4 cubane core in 1 consists of four μ 3-alkoxo oxygen bridged copper(II) atoms giving an approximately cubic array of alternating oxygen atoms and copper(II) atoms where the metal centers display both distorted square pyramidal and distorted octahedral geometries.

  16. Molecular structure of 2-chloromethyl-1H-benzimidazole hydrochloride: Single crystal, spectral, biological studies, and DFT calculations

    NASA Astrophysics Data System (ADS)

    Abdel Ghani, Nour T.; Mansour, Ahmed M.

    2012-02-01

    In the present work, structural studies on 2-chloromethyl-1H-benzimidazole hydrochloride have been performed extensively by X-ray crystallography, 1H NMR, FT-IR, UV/vis, and elemental analysis. The title compound crystallizes in a monoclinic space group P21/c with a = 7.1982 (3) Å, b = 9.4513 (5) Å, c = 14.0485 (7) Å and β = 102.440 (3)° forming an infinite chain structure parallel to " b" axis through the intermolecular hydrogen bond. Optimized geometrical structure, harmonic vibrational frequencies, natural bonding orbital (NBO) and frontier molecular orbitals (FMO) were obtained by DFT/B3LYP method combined with 6-31G(d) basis set. TD-DFT calculations help to assign the electronic transitions. The 1H NMR chemical shifts were computed at the B3LYP/6-311 + G(2d,p) level of theory in different solvents by applying GIAO method using the polarizable continuum model (PCM). The title compound was screened for its antibacterial activity referring to Tetracycline as a standard antibacterial agent.

  17. Structural stability, C-N internal rotations and vibrational spectral analysis of non-planar phenylurea and phenylthiourea

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.

    2009-04-01

    The structural stability and C-N internal rotations of phenylurea and phenylthiourea were investigated by DFT-B3LYP and ab initio MP2 and MP4//MP2 calculations with 6-311G** and/or 6-311+G** basis sets. The complex multirotor internal rotations in phenylurea and phenylthiourea were investigated at the B3LYP/6-311+G** level of theory from which several clear minima were predicted in the calculated potential energy scans of both molecules. For phenylurea two minima that correspond to non-planar- (CNCC dihedral angle of about 45°) cis (CNCO dihedral angle is near 0°) and trans (CNCO dihedral angle is near 180°) structures were predicted to have real frequency. For phenylthiourea only the non- planar- trans structure was predicted to be the low energy minimum for the molecule. The vibrational frequencies of the lowest energy non-planar-trans conformer of each of the two molecules were computed at the B3LYP level and tentative vibrational assignments were provided on the basis of normal coordinate analysis and experimental infrared and Raman data.

  18. Multiscale comparative spectral analysis of satellite total solar irradiance measurements from 2003 to 2013 reveals a planetary modulation of solar activity and its nonlinear dependence on the 11 yr solar cycle

    NASA Astrophysics Data System (ADS)

    Scafetta, N.; Willson, R. C.

    2013-11-01

    Herein we adopt a multiscale dynamical spectral analysis technique to compare and study the dynamical evolution of the harmonic components of the overlapping ACRIMSAT/ACRIM3 (Active Cavity Radiometer Irradiance Monitor Satellite/Active Cavity Radiometer Irradiance Monitor 3), SOHO/VIRGO (Solar and Heliopheric Observatory/Variability of solar Irradiance and Gravity Oscillations), and SORCE/TIM (Solar Radiation and Climate Experiment/Total Irradiance Monitor) total solar irradiance (TSI) records during 2003.15 to 2013.16 in solar cycles 23 and 24. The three TSI time series present highly correlated patterns. Significant power spectral peaks are common to these records and are observed at the following periods: ~ 0.070 yr, ~ 0.097 yr, ~ 0.20 yr, ~ 0.25 yr, ~ 0.30-0.34 yr, and ~ 0.39 yr. Less certain spectral peaks occur at about 0.55 yr, 0.60-0.65 yr and 0.7-0.9 yr. Four main frequency periods at ~ 4.8 days (~ 0.068 yr), ~ 27.3 days (~ 0.075 yr), at ~ 34-35 days (~ 0.093-0.096 yr), and ~ 36-38 days (~ 0.099-0.104 yr) characterize the solar rotation cycle. The amplitude of these oscillations, in particular of those with periods larger than 0.5 yr, appears to be modulated by the ~ 11 yr solar cycle. Similar harmonics have been found in other solar indices. The observed periodicities are found highly coherent with the spring, orbital and synodic periods of Mercury, Venus, Earth and Jupiter. We conclude that solar activity is likely modulated by planetary gravitational and electromagnetic forces acting on the Sun. The strength of the Sun's response to planetary forcing depends nonlinearly on the state of internal solar dynamics; planetary-Sun coupling effects are enhanced during solar activity maxima and attenuated during minima.

  19. Comparative Evaluation for Brain Structural Connectivity Approaches: Towards Integrative Neuroinformatics Tool for Epilepsy Clinical Research.

    PubMed

    Yang, Sheng; Tatsuoka, Curtis; Ghosh, Kaushik; Lacuey-Lecumberri, Nuria; Lhatoo, Samden D; Sahoo, Satya S

    2016-01-01

    Recent advances in brain fiber tractography algorithms and diffusion Magnetic Resonance Imaging (MRI) data collection techniques are providing new approaches to study brain white matter connectivity, which play an important role in complex neurological disorders such as epilepsy. Epilepsy affects approximately 50 million persons worldwide and it is often described as a disorder of the cortical network organization. There is growing recognition of the need to better understand the role of brain structural networks in the onset and propagation of seizures in epilepsy using high resolution non-invasive imaging technologies. In this paper, we perform a comparative evaluation of two techniques to compute structural connectivity, namely probabilistic fiber tractography and statistics derived from fractional anisotropy (FA), using diffusion MRI data from a patient with rare case of medically intractable insular epilepsy. The results of our evaluation demonstrate that probabilistic fiber tractography provides a more accurate map of structural connectivity and may help address inherent complexities of neural fiber layout in the brain, such as fiber crossings. This work provides an initial result towards building an integrative informatics tool for neuroscience that can be used to accurately characterize the role of fiber tract connectivity in neurological disorders such as epilepsy. PMID:27570685

  20. Comparative Evaluation for Brain Structural Connectivity Approaches: Towards Integrative Neuroinformatics Tool for Epilepsy Clinical Research

    PubMed Central

    Yang, Sheng; Tatsuoka, Curtis; Ghosh, Kaushik; Lacuey-Lecumberri, Nuria; Lhatoo, Samden D.; Sahoo, Satya S.

    2016-01-01

    Recent advances in brain fiber tractography algorithms and diffusion Magnetic Resonance Imaging (MRI) data collection techniques are providing new approaches to study brain white matter connectivity, which play an important role in complex neurological disorders such as epilepsy. Epilepsy affects approximately 50 million persons worldwide and it is often described as a disorder of the cortical network organization. There is growing recognition of the need to better understand the role of brain structural networks in the onset and propagation of seizures in epilepsy using high resolution non-invasive imaging technologies. In this paper, we perform a comparative evaluation of two techniques to compute structural connectivity, namely probabilistic fiber tractography and statistics derived from fractional anisotropy (FA), using diffusion MRI data from a patient with rare case of medically intractable insular epilepsy. The results of our evaluation demonstrate that probabilistic fiber tractography provides a more accurate map of structural connectivity and may help address inherent complexities of neural fiber layout in the brain, such as fiber crossings. This work provides an initial result towards building an integrative informatics tool for neuroscience that can be used to accurately characterize the role of fiber tract connectivity in neurological disorders such as epilepsy. PMID:27570685

  1. Comparative Structural and Functional Analysis of Bunyavirus and Arenavirus Cap-Snatching Endonucleases

    PubMed Central

    Reguera, Juan; Gerlach, Piotr; Rosenthal, Maria; Gaudon, Stephanie; Coscia, Francesca; Günther, Stephan; Cusack, Stephen

    2016-01-01

    Segmented negative strand RNA viruses of the arena-, bunya- and orthomyxovirus families uniquely carry out viral mRNA transcription by the cap-snatching mechanism. This involves cleavage of host mRNAs close to their capped 5′ end by an endonuclease (EN) domain located in the N-terminal region of the viral polymerase. We present the structure of the cap-snatching EN of Hantaan virus, a bunyavirus belonging to hantavirus genus. Hantaan EN has an active site configuration, including a metal co-ordinating histidine, and nuclease activity similar to the previously reported La Crosse virus and Influenza virus ENs (orthobunyavirus and orthomyxovirus respectively), but is more active in cleaving a double stranded RNA substrate. In contrast, Lassa arenavirus EN has only acidic metal co-ordinating residues. We present three high resolution structures of Lassa virus EN with different bound ion configurations and show in comparative biophysical and biochemical experiments with Hantaan, La Crosse and influenza ENs that the isolated Lassa EN is essentially inactive. The results are discussed in the light of EN activation mechanisms revealed by recent structures of full-length influenza virus polymerase. PMID:27304209

  2. Comparative Structural and Functional Analysis of Bunyavirus and Arenavirus Cap-Snatching Endonucleases.

    PubMed

    Reguera, Juan; Gerlach, Piotr; Rosenthal, Maria; Gaudon, Stephanie; Coscia, Francesca; Günther, Stephan; Cusack, Stephen

    2016-06-01

    Segmented negative strand RNA viruses of the arena-, bunya- and orthomyxovirus families uniquely carry out viral mRNA transcription by the cap-snatching mechanism. This involves cleavage of host mRNAs close to their capped 5' end by an endonuclease (EN) domain located in the N-terminal region of the viral polymerase. We present the structure of the cap-snatching EN of Hantaan virus, a bunyavirus belonging to hantavirus genus. Hantaan EN has an active site configuration, including a metal co-ordinating histidine, and nuclease activity similar to the previously reported La Crosse virus and Influenza virus ENs (orthobunyavirus and orthomyxovirus respectively), but is more active in cleaving a double stranded RNA substrate. In contrast, Lassa arenavirus EN has only acidic metal co-ordinating residues. We present three high resolution structures of Lassa virus EN with different bound ion configurations and show in comparative biophysical and biochemical experiments with Hantaan, La Crosse and influenza ENs that the isolated Lassa EN is essentially inactive. The results are discussed in the light of EN activation mechanisms revealed by recent structures of full-length influenza virus polymerase. PMID:27304209

  3. Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport

    NASA Astrophysics Data System (ADS)

    van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A.

    2016-03-01

    Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. We investigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green’s functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp2/sp3 buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by ˜50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp3 hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp2 bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a ˜75% decrease for C.

  4. Exploration of new multivariate spectral calibration algorithms.

    SciTech Connect

    Van Benthem, Mark Hilary; Haaland, David Michael; Melgaard, David Kennett; Martin, Laura Elizabeth; Wehlburg, Christine Marie; Pell, Randy J.; Guenard, Robert D.

    2004-03-01

    A variety of multivariate calibration algorithms for quantitative spectral analyses were investigated and compared, and new algorithms were developed in the course of this Laboratory Directed Research and Development project. We were able to demonstrate the ability of the hybrid classical least squares/partial least squares (CLSIPLS) calibration algorithms to maintain calibrations in the presence of spectrometer drift and to transfer calibrations between spectrometers from the same or different manufacturers. These methods were found to be as good or better in prediction ability as the commonly used partial least squares (PLS) method. We also present the theory for an entirely new class of algorithms labeled augmented classical least squares (ACLS) methods. New factor selection methods are developed and described for the ACLS algorithms. These factor selection methods are demonstrated using near-infrared spectra collected from a system of dilute aqueous solutions. The ACLS algorithm is also shown to provide improved ease of use and better prediction ability than PLS when transferring calibrations between near-infrared calibrations from the same manufacturer. Finally, simulations incorporating either ideal or realistic errors in the spectra were used to compare the prediction abilities of the new ACLS algorithm with that of PLS. We found that in the presence of realistic errors with non-uniform spectral error variance across spectral channels or with spectral errors correlated between frequency channels, ACLS methods generally out-performed the more commonly used PLS method. These results demonstrate the need for realistic error structure in simulations when the prediction abilities of various algorithms are compared. The combination of equal or superior prediction ability and the ease of use of the ACLS algorithms make the new ACLS methods the preferred algorithms to use for multivariate spectral calibrations.

  5. Investigation of the quaternary structure of an ABC transporter in living cells using spectrally resolved resonance energy transfer

    NASA Astrophysics Data System (ADS)

    Singh, Deo Raj

    Forster resonance energy transfer (FRET) has become an important tool to study proteins inside living cells. It has been used to explore membrane protein folding and dynamics, determine stoichiometry and geometry of protein complexes, and measure the distance between two molecules. In this dissertation, we use a method based on FRET and optical micro-spectroscopy (OptiMiS) technology, developed in our lab, to probe the structure of dynamic (as opposed to static) protein complexes in living cells. We use this method to determine the association stoichiometry and quaternary structure of an ABC transporter in living cells. Specifically, the transporter we investigate originates from the pathogen Pseudomonas aeruginosa, which is a Gram-negative bacterium with several virulence factors, lipopolysaccharides being one of them. This pathogen coexpresses two unique forms of lipopolysaccharides on its surface, the A- and B-bands. The A-band polysaccharides, synthesized in the cytoplasm, are translocated into the periplasm through an ATP-binding-cassette (ABC) transporter consisting of a transmembranar protein, Wzm, and a nucleotide-binding protein, Wzt. In P. aeruginosa, all of the biochemical studies of A-band LPS are concentrated on the stages of the synthesis and ligation of polysaccharides (PSs), leaving the export stage involving ABC transporter unexplored. The mode of PS export through ABC transporters is still unknown. This difficulty is due to the lack of information about sub-unit composition and structure of this bi-component ABC transporter. Using the FRET-OptiMiS combination method developed by our lab, we found that Wzt forms a rhombus-shaped homo-tetramer which becomes a square upon co-expression with Wzm, and that Wzm forms a square-shaped homo-tetramer both in the presence and absence of Wzt. Based on these results, we propose a structural model for the double-tetramer complex formed by the bi-component ABC transporter in living cells. An understanding of the

  6. Productivity and salinity structuring of the microplankton revealed by comparative freshwater metagenomics.

    PubMed

    Eiler, Alexander; Zaremba-Niedzwiedzka, Katarzyna; Martínez-García, Manuel; McMahon, Katherine D; Stepanauskas, Ramunas; Andersson, Siv G E; Bertilsson, Stefan

    2014-09-01

    Little is known about the diversity and structuring of freshwater microbial communities beyond the patterns revealed by tracing their distribution in the landscape with common taxonomic markers such as the ribosomal RNA. To address this gap in knowledge, metagenomes from temperate lakes were compared to selected marine metagenomes. Taxonomic analyses of rRNA genes in these freshwater metagenomes confirm the previously reported dominance of a limited subset of uncultured lineages of freshwater bacteria, whereas Archaea were rare. Diversification into marine and freshwater microbial lineages was also reflected in phylogenies of functional genes, and there were also significant differences in functional beta-diversity. The pathways and functions that accounted for these differences are involved in osmoregulation, active transport, carbohydrate and amino acid metabolism. Moreover, predicted genes orthologous to active transporters and recalcitrant organic matter degradation were more common in microbial genomes from oligotrophic versus eutrophic lakes. This comparative metagenomic analysis allowed us to formulate a general hypothesis that oceanic- compared with freshwater-dwelling microorganisms, invest more in metabolism of amino acids and that strategies of carbohydrate metabolism differ significantly between marine and freshwater microbial communities. PMID:24118837

  7. Productivity and salinity structuring of the microplankton revealed by comparative freshwater metagenomics

    PubMed Central

    Eiler, Alexander; Zaremba-Niedzwiedzka, Katarzyna; Martínez-García, Manuel; McMahon, Katherine D; Stepanauskas, Ramunas; Andersson, Siv G E; Bertilsson, Stefan

    2014-01-01

    Little is known about the diversity and structuring of freshwater microbial communities beyond the patterns revealed by tracing their distribution in the landscape with common taxonomic markers such as the ribosomal RNA. To address this gap in knowledge, metagenomes from temperate lakes were compared to selected marine metagenomes. Taxonomic analyses of rRNA genes in these freshwater metagenomes confirm the previously reported dominance of a limited subset of uncultured lineages of freshwater bacteria, whereas Archaea were rare. Diversification into marine and freshwater microbial lineages was also reflected in phylogenies of functional genes, and there were also significant differences in functional beta-diversity. The pathways and functions that accounted for these differences are involved in osmoregulation, active transport, carbohydrate and amino acid metabolism. Moreover, predicted genes orthologous to active transporters and recalcitrant organic matter degradation were more common in microbial genomes from oligotrophic versus eutrophic lakes. This comparative metagenomic analysis allowed us to formulate a general hypothesis that oceanic- compared with freshwater-dwelling microorganisms, invest more in metabolism of amino acids and that strategies of carbohydrate metabolism differ significantly between marine and freshwater microbial communities. PMID:24118837

  8. Structural, spectral and magnetic studies of two Co(II)-N-heterocyclic diphosphonates based on multinuclear units.

    PubMed

    Zhao, Chen; Ma, Kui-Rong; Zhang, Yu; Kan, Yu-He; Li, Rong-Qing; Hu, Hua-You

    2016-01-15

    Two examples of Co(II)-N-heterocyclic coordination polymers based on 1-hydroxyethylidenediphosphonic acid (H5L=CH3C(OH)(PO3H2)2), namely 0.5(H3NCH2CH2NH3)·[Co6(Cl2)(H3L)2(H2L)(HL)(2,2'-bipy)6] 1 and 2(NH4)·[Co3(HL)2(H2O)2(phen)2]·2(H2O) 2, have been solvothermally obtained by introducing the second ligands 2,2'-bipyridine/1,10-phenanthroline (2,2'-bipy/phen) and characterized by powder X-ray diffraction (PXRD), elemental analysis, IR, TG-DSC. The single-crystal X-ray diffractions show that compound 1 possesses a 0-D structure with hexa-nuclear cluster [Co6(O-P-O)8] built through single/double O-P-O bridges and compound 2 displays a 1-D ladder-like chain structure with magnetic topology building blocks [Co4(O-P-O)4]n. Then H-bonding and π-π stacking interactions further expand the two low-dimensional structures into three-dimensional supramolecular frameworks. Fluorescent measurements reveal that both the maximum emission peaks of 1-2 are centered at 423nm, mainly deriving from intraligand π*-π transition state of N-heterocyclic ligand 2,2'-bipy/phen, respectively. Magnetism data indicate that 1 exhibits antiferromagnetic behavior within hexa-nuclear Co(II) clusters, while 2 shows weak ferromagnetic interactions in 1-D topology Co(II)-chain, showing promising potential as magnetic materials. PMID:26301543

  9. Structural, spectral and magnetic studies of two Co(II)-N-heterocyclic diphosphonates based on multinuclear units

    NASA Astrophysics Data System (ADS)

    Zhao, Chen; Ma, Kui-Rong; Zhang, Yu; Kan, Yu-He; Li, Rong-Qing; Hu, Hua-You

    2016-01-01

    Two examples of Co(II)-N-heterocyclic coordination polymers based on 1-hydroxyethylidenediphosphonic acid (H5L = CH3C(OH)(PO3H2)2), namely 0.5(H3NCH2CH2NH3)·[Co6(Cl2)(H3L)2(H2L)(HL)(2,2‧-bipy)6] 1 and 2(NH4)·[Co3(HL)2(H2O)2(phen)2]·2(H2O) 2, have been solvothermally obtained by introducing the second ligands 2,2‧-bipyridine/1,10-phenanthroline (2,2‧-bipy/phen) and characterized by powder X-ray diffraction (PXRD), elemental analysis, IR, TG-DSC. The single-crystal X-ray diffractions show that compound 1 possesses a 0-D structure with hexa-nuclear cluster [Co6(O-P-O)8] built through single/double O-P-O bridges and compound 2 displays a 1-D ladder-like chain structure with magnetic topology building blocks [Co4(O-P-O)4]n. Then H-bonding and π-π stacking interactions further expand the two low-dimensional structures into three-dimensional supramolecular frameworks. Fluorescent measurements reveal that both the maximum emission peaks of 1-2 are centered at 423 nm, mainly deriving from intraligand π*-π transition state of N-heterocyclic ligand 2,2‧-bipy/phen, respectively. Magnetism data indicate that 1 exhibits antiferromagnetic behavior within hexa-nuclear Co(II) clusters, while 2 shows weak ferromagnetic interactions in 1-D topology Co(II)-chain, showing promising potential as magnetic materials.

  10. Structural geology investigation in the republics of Dahomey and Togoland, Africa, using ERTS-1 multi-spectral images

    NASA Technical Reports Server (NTRS)

    Weecksteen, G. (Principal Investigator)

    1974-01-01

    The author has identified the following significant results. Recent geological studies in the Republics of Dahomey and Togoland put in light a new chronology and propose a schema indicating that the structural geology of this region is very complicated. The new observations made possible by the ERTS images concern the main orientations, the folded units, and the lithology. The correlation between different types of laterite and the petrology of the basement seems possible, and is the most significant result of this investigation but unfortunately conducted with poor quality images because of atmospheric haze.

  11. Four imidazolium iodocuprates based on anion-π and π-π interactions: Structural and spectral modulation

    NASA Astrophysics Data System (ADS)

    Liu, Fang; Hao, Pengfei; Yu, Tanlai; Guan, Qi; Fu, Yunlong

    2016-09-01

    Four imidazolium iodocuprates, [(1,3-dimethylimidazole)(Cu2I3)]n (1), [(1,2,3-trimethylimidazole)(Cu2I3)]n (2), [(1,3-dimethylimidazole)(Cu3I5)]n (3) and [(1,3-dimethylbenzimidazole)(CuI2)]n (4) have been solvothermally synthesized and optically characterized. Results exhibit that cationic spatial orientation, anion-π and π-π interactions are beneficial to structural diversity and band gap modulation of iodocuprate hybrids. The UV-vis diffuse reflectance spectra show that compounds 1-4 are potential semiconductor materials.

  12. Luminescent piano-stool complexes incorporating 1-(4-cyanophenyl)imidazole: synthesis, spectral, and structural studies.

    PubMed

    Singh, Sanjay K; Trivedi, Manoj; Chandra, M; Sahay, Abhaya N; Pandey, Daya Shankar

    2004-12-27

    Three novel luminescent piano-stool arene ruthenium complexes of general formula [(eta(6)-arene)RuCl(2)(CPI)] (eta(6)-arene = benzene, 1, p-cymene, 2, and hexamethylbenzene, 3; CPI=1-(4-cyanophenyl)imidazole were prepared. The molecular structures of 2 and 3 were determined crystallographically. Reaction of 1-3 with EPh(3) (E = P, As, or Sb) and N-N donor bases such as 2,2'-bipyridine and 1,10-phenanthroline afforded cationic mononuclear complexes of general formula [(eta(6)-arene)RuCl(CPI)(EPh(3))](+) (eta(6)-arene = C(6)H(6), E = P (1a), E = As (1b), E = Sb(1c); eta(6)-arene = C(10)H(14), E = P (2a), E = As (2b), E = Sb (2c); eta(6)-arene = C(6)Me(6), E = P (3a), E = As (3b), E = Sb (3c)) and [(eta(6)-arene)Ru(N-N)(CPI)](2+) (eta(6)-arene = C(6)H(6), N-N = bipy (1d), N-N = phen (1e); eta(6)-arene = C(10)H(14), N-N = bipy (2d), N-N = phen (2e); eta(6)-arene = C(6)Me(6), N-N = bipy (3d), N-N = phen (3e)). Molecular structures of 1a and 2a were also confirmed by X-ray crystallography. Structural studies of the complexes 2, 3, 1a, and 2a supported coordination of CPI through the imidazole nitrogen and the presence of a pendant nitrile group. Structural data also revealed stabilization of crystal packing in the complexes 2, 3, and 2a by C-H...X (X = Cl, F) type inter- and intramolecular interactions and in complex 1a by pi-pi stacking. Moreover, neutral homonuclear bimetallic complexes 2f,g were prepared by using complex 2 as a metallo-ligand, where CPI acts as a bridge between two metal centers. Emission spectra of the mononuclear complexes [(eta(6)-arene)RuCl(2)(CPI)] and its derivatives exhibited intense luminescence when excited in the metal to ligand charge-transfer band. PMID:15606211

  13. The Structure and Dynamics of the Coronal Part of the 06.11.1979 Flare by Ground Spectral Observation

    NASA Astrophysics Data System (ADS)

    Ograpishvili, N. B.; Maghradze, D. A.

    2014-12-01

    The analysis of observational data obtained in the Abastumani Astrophysical Observatory in the form of spectrograms and filter images of formations, related to the limb flare of November, 6th, 1979, is presented. The flare loops system, a late stage development of bright flare loops and post-flare coronal loops received in Hα and coronal lines, were studied. Physical parameters of observable structures, as well as their sizes and interposition were defined. Doppler speeds at different heights are measured. The primary direction of movement of a matter in flare loops upwards from below is revealed.

  14. Novel amide-type ligand bearing bis-pyridine cores: Synthesis, spectral characterizations and X-ray structure analyses

    NASA Astrophysics Data System (ADS)

    Ke, Shaoyong

    2016-08-01

    The novel salicylamide-type ligand containing bis-pyridine moieties, i.e. 2-((6-chloropyridin-3-yl)methoxy)-N-(2-((6-chloropyridin-3-yl)methylthio)phenyl)benzamide, which has been successfully synthesized and characterized by typical spectroscopic techniques mainly including IR, 1H NMR and ESI-MS. The structure of target compound was further determined by single crystal X-ray diffraction method and which crystallized in the monoclinic system with space group P2(1)/c.

  15. Large Spectral Library Problem

    SciTech Connect

    Chilton, Lawrence K.; Walsh, Stephen J.

    2008-10-03

    Hyperspectral imaging produces a spectrum or vector at each image pixel. These spectra can be used to identify materials present in the image. In some cases, spectral libraries representing atmospheric chemicals or ground materials are available. The challenge is to determine if any of the library chemicals or materials exist in the hyperspectral image. The number of spectra in these libraries can be very large, far exceeding the number of spectral channels collected in the ¯eld. Suppose an image pixel contains a mixture of p spectra from the library. Is it possible to uniquely identify these p spectra? We address this question in this paper and refer to it as the Large Spectral Library (LSL) problem. We show how to determine if unique identi¯cation is possible for any given library. We also show that if p is small compared to the number of spectral channels, it is very likely that unique identi¯cation is possible. We show that unique identi¯cation becomes less likely as p increases.

  16. Evaluating the efficiency of spectral resolution of univariate methods manipulating ratio spectra and comparing to multivariate methods: An application to ternary mixture in common cold preparation

    NASA Astrophysics Data System (ADS)

    Moustafa, Azza Aziz; Salem, Hesham; Hegazy, Maha; Ali, Omnia

    2015-02-01

    Simple, accurate, and selective methods have been developed and validated for simultaneous determination of a ternary mixture of Chlorpheniramine maleate (CPM), Pseudoephedrine HCl (PSE) and Ibuprofen (IBF), in tablet dosage form. Four univariate methods manipulating ratio spectra were applied, method A is the double divisor-ratio difference spectrophotometric method (DD-RD). Method B is double divisor-derivative ratio spectrophotometric method (DD-RD). Method C is derivative ratio spectrum-zero crossing method (DRZC), while method D is mean centering of ratio spectra (MCR). Two multivariate methods were also developed and validated, methods E and F are Principal Component Regression (PCR) and Partial Least Squares (PLSs). The proposed methods have the advantage of simultaneous determination of the mentioned drugs without prior separation steps. They were successfully applied to laboratory-prepared mixtures and to commercial pharmaceutical preparation without any interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with the official methods where no significant difference was observed regarding both accuracy and precision.

  17. Evaluating the efficiency of spectral resolution of univariate methods manipulating ratio spectra and comparing to multivariate methods: an application to ternary mixture in common cold preparation.

    PubMed

    Moustafa, Azza Aziz; Salem, Hesham; Hegazy, Maha; Ali, Omnia

    2015-02-25

    Simple, accurate, and selective methods have been developed and validated for simultaneous determination of a ternary mixture of Chlorpheniramine maleate (CPM), Pseudoephedrine HCl (PSE) and Ibuprofen (IBF), in tablet dosage form. Four univariate methods manipulating ratio spectra were applied, method A is the double divisor-ratio difference spectrophotometric method (DD-RD). Method B is double divisor-derivative ratio spectrophotometric method (DD-RD). Method C is derivative ratio spectrum-zero crossing method (DRZC), while method D is mean centering of ratio spectra (MCR). Two multivariate methods were also developed and validated, methods E and F are Principal Component Regression (PCR) and Partial Least Squares (PLSs). The proposed methods have the advantage of simultaneous determination of the mentioned drugs without prior separation steps. They were successfully applied to laboratory-prepared mixtures and to commercial pharmaceutical preparation without any interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with the official methods where no significant difference was observed regarding both accuracy and precision. PMID:25306132

  18. [Photochemical activity, spectral properties, and structure of chloroplasts in leaves of Pisum sativum L. under iron deficit and root anaerobiosis].

    PubMed

    Ladygin, V G

    2005-01-01

    A combined effect of iron deficit and root anaerobiosis on the biochemical composition, functional activity, and structure of chloroplasts in pea leaves was studied. These factors are shown to affect the chlorophyll accumulation, causing leaf chlorosis. Iron deficit makes itself evident in the chlorosis of top leaves. In the case of root anaerobiosis, chlorosis damages lower plant layers. The destructive effects are summarized under the influence of both factors. The light-harvesting complexes of photosystems are reduced to a greater degree under iron deficit; under root anaerobiosis, complexes of reaction centers of photosystem I and II are reduced. Nevertheless, even under the combined effect of these factors, all pigment-protein complexes and their functional activities are preserved in yellow leaves. The ultrastructure of chloroplasts is gradually reduced in the course of developing chlorosis. In the begging, intergranal sites of thylakoids are destroyed, which is typical for iron deficit, then granal sites are broken. However, even in yellow and almost white leaves, small thylakoids capable of forming stacking and small grana of 2-3 thylakoids are preserved. The destructive effects are summarized due to different mechanisms of action of iron deficit and root anaerobiosis on the structure and function of leaves under their combined effect. PMID:15759507

  19. Synthesis, spectral and structural studies of alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylate derivatives: Crystal and molecular structure of methyl 2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarboxylate

    NASA Astrophysics Data System (ADS)

    Udhaya Kumar, C.; Sethukumar, A.; Velayutham Pillai, M.; Arul Prakasam, B.; Ramalingan, C.; Vidhyasagar, T.

    2016-05-01

    An efficient synthetic route with good overall yields to synthesize alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylates (7-14) is reported. All the synthesized compounds were characterized by their analytical and spectral (IR, 1H, 13C and 2D NMR) data. Single crystal X-ray structural analysis of compound 7, evidences that the configuration about Cdbnd N double bond is syn to C5 carbon (E-form) and exists in normal chair conformation with equatorial orientations of all the substituents.

  20. Nonlinear optical method for the investigation of spectral properties of biomolecular complexes: second harmonic generation in ordered structures of bacteriorhodopsin

    NASA Astrophysics Data System (ADS)

    Aktsipetrov, Oleg A.; Fedyanin, Andrew A.; Murzina, Tatyana V.; Borisevich, G. P.; Kononenko, A. A.

    1995-02-01

    For the first time the method of the second harmonic generation was used to study the photo- and electrically induced nonlinear optical transformations in thin oriented films of purple membranes (PM). Variations of the film nonlinear susceptibility were investigated as the bacteriorhodopsin (bR) molecule underwent the cycle of photoinduced transformations for both dry electrically oriented films and bR molecules embedded into poly(vinyl alcohol) matrix. The electrically induced changes of the nonlinear optical properties were studied for the electrostatic field strength up to the values 4 (DOT) 104 V/cm. Nonlinear susceptibilities of oriented and nonoriented dried PM films are compared.

  1. Synthesis, spectral analysis, structural elucidation and quantum chemical studies of (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate

    NASA Astrophysics Data System (ADS)

    Şahin, Zarife Sibel; Şenöz, Hülya; Tezcan, Habibe; Büyükgüngör, Orhan

    2015-05-01

    The title compound, (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate, (I), (C15H14N2O2), has been synthesized by condensation reaction of methyl-4-formylbenzoate and phenylhydrazine. The compound has been characterized by elemental analysis, IR, 1H NMR, 13C NMR, UV-Vis spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, 1H and 13C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). Global chemical reactivity descriptors, natural population analysis (NPA), thermodynamic and non-linear optical (NLO) properties have also been studied. The energetic behavior of the compound has been examined in solvent media using the integral equation formalism polarizable continuum model (IEF-PCM).

  2. Metamorphic distributed Bragg reflectors for the 1440–1600 nm spectral range: Epitaxy, formation, and regrowth of mesa structures

    SciTech Connect

    Egorov, A. Yu. Karachinsky, L. Ya.; Novikov, I. I.; Babichev, A. V.; Berezovskaya, T. N.; Nevedomskiy, V. N.

    2015-10-15

    It is shown that metamorphic In{sub 0.3}Ga{sub 0.7}As/In{sub 0.3}Al{sub 0.7}As distributed Bragg reflectors (DBRs) with a reflection band at 1440–1600 nm and a reflectance of no less than 0.999 can be fabricated by molecular beam epitaxy (MBE) on a GaAs substrate. It is demonstrated that mesa structures formed from metamorphic DBRs on a GaAs substrate can be regrown by MBE and microcavities can be locally formed in two separate epitaxial processes. The results obtained can find wide application in the fabrication of vertical-cavity surface-emitting lasers (VCSELs) with a buried tunnel junction.

  3. Transmission infrared spectroscopy as a probe of Nafion film structure: analysis of spectral regions fundamental to understanding hydration effects.

    PubMed

    Korzeniewski, Carol; Snow, David E; Basnayake, Rukma

    2006-06-01

    Transmission infrared spectroscopy was applied to investigate properties of the perfluorosulfonated polymer Nafion. Measurements were made on thin films formed by casting the polymer from solution onto ZnSe windows. Effects of water vapor permeation were studied. A complex band structure between 1350 and 1100 cm(-1) was analyzed qualitatively by fitting the region to Gaussian functions. Features associated with vibrational modes of -CF(2) and -SO(3)(-) groups were identified and observed to be sensitive to film hydration. The intensities of bands for the -SO(3)(-) modes increased with film hydration, while bands assignable to -CF(2) modes decreased. The results were applied to interpret infrared difference spectra of Nafion and shed light on the complicated features that appear. Vibrational bands for water were also examined. In partially hydrated films, the stretching mode of the free -OH group for interfacial water present in pores and channels of the polymer and bands for hydrated proton clusters were detected. PMID:16808860

  4. Crystal structure of the cytochrome p450cam mutant that exhibits the same spectral perturbations induced by putidaredoxin binding.

    PubMed

    Nagano, Shingo; Tosha, Takehiko; Ishimori, Koichiro; Morishima, Isao; Poulos, Thomas L

    2004-10-01

    The cytochrome P450cam active site is known to be perturbed by binding to its redox partner, putidaredoxin (Pdx). Pdx binding also enhances the camphor monooxygenation reaction (Nagano, S., Shimada, H., Tarumi, A., Hishiki, T., Kimata-Ariga, Y., Egawa, T., Suematsu, M., Park, S.-Y., Adachi, S., Shiro, Y., and Ishimura, Y. (2003) Biochemistry 42, 14507-14514). These effects are unique to Pdx because nonphysiological electron donors are unable to support camphor monooxygenation. The accompanying 1H NMR paper (Tosha, T., Yoshioka, S., Ishimori, K., and Morishima, I. (2004) J. Biol. Chem. 279, 42836-42843) shows that the conformation of active site residues, Thr-252 and Cys-357, and the substrate in the ferrous (Fe(II)) CO complex of the L358P mutant mimics that of the wild-type enzyme complexed to Pdx. To explore how these changes are transmitted from the Pdx-binding site to the active site, we have solved the crystal structures of the ferrous and ferrous-CO complex of wild-type and the L358P mutant. Comparison of these structures shows that the L358P mutation results in the movement of Arg-112, a residue known to be important for putidaredoxin binding, toward the heme. This change could optimize the Pdx-binding site leading to a higher affinity for Pdx. The mutation also pushes the heme toward the substrate and ligand binding pocket, which relocates the substrate to a position favorable for regio-selective hydroxylation. The camphor is held more firmly in place as indicated by a lower average temperature factor. Residues involved in the catalytically important proton shuttle system in the I helix are also altered by the mutation. Such conformational alterations and the enhanced reactivity of the mutant oxy complex with non-physiological electron donors suggest that Pdx binding optimizes the distal pocket for monooxygenation of camphor. PMID:15269210

  5. Comparing investigations on the surface structures of irghizites and pyroclastics by SEM

    NASA Astrophysics Data System (ADS)

    Heide, K.; Volksch, G.; Florenski, P. W.

    1982-03-01

    An electron microscope was used in an investigation which compared the surface structures of irghizites from the Zhamanshin crater in Kazachstan, USSR, with those of such typical tektites as australites and pyroclastics such as obsidians and lapilli. The results indicate no unambiguous genetic relationships between irghizite morphology and tektite and pyroclastic surface features. Irghizite surfaces instead result from simultaneous or successive processes in the course of which variously-dimensioned globules melted, fused and were eaten into by corrosive gases after solidification. The assumption that the verrucose glass globule swellings, which are identical in chemical composition to the glass bulk of the irghizites, were caused by expanding glass bubbles immediately below the glass bulk surface may be discounted.

  6. Comparing of Normal Stress Distribution in Static and Dynamic Soil-Structure Interaction Analyses

    NASA Astrophysics Data System (ADS)

    Kholdebarin, Alireza; Massumi, Ali; Davoodi, Mohammad; Tabatabaiefar, Hamid Reza

    2008-07-01

    It is important to consider the vertical component of earthquake loading and inertia force in soil-structure interaction analyses. In most circumstances, design engineers are primarily concerned about the analysis of behavior of foundations subjected to earthquake-induced forces transmitted from the bedrock. In this research, a single rigid foundation with designated geometrical parameters located on sandy-clay soil has been modeled in FLAC software with Finite Different Method and subjected to three different vertical components of earthquake records. In these cases, it is important to evaluate effect of footing on underlying soil and to consider normal stress in soil with and without footing. The distribution of normal stress under the footing in static and dynamic states has been studied and compared. This Comparison indicated that, increasing in normal stress under the footing caused by vertical component of ground excitations, has decreased dynamic vertical settlement in comparison with static state.

  7. Comparing of Normal Stress Distribution in Static and Dynamic Soil-Structure Interaction Analyses

    SciTech Connect

    Kholdebarin, Alireza; Massumi, Ali; Davoodi, Mohammad; Tabatabaiefar, Hamid Reza

    2008-07-08

    It is important to consider the vertical component of earthquake loading and inertia force in soil-structure interaction analyses. In most circumstances, design engineers are primarily concerned about the analysis of behavior of foundations subjected to earthquake-induced forces transmitted from the bedrock. In this research, a single rigid foundation with designated geometrical parameters located on sandy-clay soil has been modeled in FLAC software with Finite Different Method and subjected to three different vertical components of earthquake records. In these cases, it is important to evaluate effect of footing on underlying soil and to consider normal stress in soil with and without footing. The distribution of normal stress under the footing in static and dynamic states has been studied and compared. This Comparison indicated that, increasing in normal stress under the footing caused by vertical component of ground excitations, has decreased dynamic vertical settlement in comparison with static state.

  8. Comparative toxicity and structure-activity in Chlorella and Tetrahymena: Monosubstituted phenols

    SciTech Connect

    Jaworska, J.S.; Schultz, T.W. )

    1991-07-01

    The relative toxicity of selected monosubstituted phenols has been assessed by Kramer and Truemper in the Chlorella vulgaris assay. The authors examined population growth inhibition of this simple green algae under short-term static conditions for 33 derivatives. However, efforts to develop a strong predictive quantitative structure-activity relationship (QSAR) met with limited success because they modeled across modes of toxic action or segregated derivatives such as positional isomers (i.e., ortho-, meta-, para-). In an effort to further their understanding of the relationships of ecotoxic effects of phenols, the authors have evaluated the same derivatives reported by Kramer and Truemper in the Tetrahymena pyriformis population growth assay, compared the responses in both systems and developed QSARs for the Chlorella vulgaris data based on mechanisms of action.

  9. Comparative Study of 3-Dimensional Woven Joint Architectures for Composite Spacecraft Structures

    NASA Technical Reports Server (NTRS)

    Jones, Justin S.; Polis, Daniel L.; Rowles, Russell R.; Segal, Kenneth N.

    2011-01-01

    The National Aeronautics and Space Administration (NASA) Exploration Systems Mission Directorate initiated an Advanced Composite Technology (ACT) Project through the Exploration Technology Development Program in order to support the polymer composite needs for future heavy lift launch architectures. As an example, the large composite structural applications on Ares V inspired the evaluation of advanced joining technologies, specifically 3D woven composite joints, which could be applied to segmented barrel structures needed for autoclave cured barrel segments due to autoclave size constraints. Implementation of these 3D woven joint technologies may offer enhancements in damage tolerance without sacrificing weight. However, baseline mechanical performance data is needed to properly analyze the joint stresses and subsequently design/down-select a preform architecture. Six different configurations were designed and prepared for this study; each consisting of a different combination of warp/fill fiber volume ratio and preform interlocking method (Z-fiber, fully interlocked, or hybrid). Tensile testing was performed for this study with the enhancement of a dual camera Digital Image Correlation (DIC) system which provides the capability to measure full-field strains and three dimensional displacements of objects under load. As expected, the ratio of warp/fill fiber has a direct influence on strength and modulus, with higher values measured in the direction of higher fiber volume bias. When comparing the Z-fiber weave to a fully interlocked weave with comparable fiber bias, the Z-fiber weave demonstrated the best performance in two different comparisons. We report the measured tensile strengths and moduli for test coupons from the 6 different weave configurations under study.

  10. A comparative fine structural and phylogenetic analysis of resting cysts in oligotrich and hypotrich Spirotrichea (Ciliophora)

    PubMed Central

    Foissner, Wilhelm; Müller, Helga; Agatha, Sabine

    2010-01-01

    So far, neither morphology nor gene sequences have provided a reliable classification of halteriid and hypotrichid spirotrichs. Thus, we performed a comparative study on the fine structure of the resting cysts in some representative species, viz., the oligotrichs Halteria grandinella and Pelagostrombidium fallax and the oxytrichid hypotrichs Laurentiella strenua, Steinia sphagnicola, and Oxytricha granulifera. Main results include: (i) there are three different, very likely non-homologous cyst surface ornamentations, viz., spines (generated by the ectocyst), thorns (generated by the mesocyst), and lepidosomes (produced in the cytoplasm); (ii) Halteria has a perilemma; (iii) Halteria, Meseres and Pelagostrombidium have fibrous lepidosomes, while those of Oxytricha are tubular; (iv) the cyst wall structure of Pelagostrombidium and Strombidium is distinctly different from that of halteriids and oxytrichids, which are rather similar in this respect; (v) cyst ornamentation does not provide a reliable phylogenetic signal in oxytrichid hypotrichs because ectocyst spines occur in both flexible and rigid genera. The new observations and literature data were used to investigate the phylogeny of the core Spirotrichea. The Hennigian argumentation scheme and computer algorithms showed that the spirotrichs are bound together by the macronuclear reorganization band, the subepiplasmic microtubule basket, and the apokinetal stomatogenesis. The Hypotrichida and Oligotrichida are united by a very strong synapomorphy, viz., the perilemma, not found in any other member of the phylum. Halteriid and oligotrichid spirotrichs form a sister group supported by as many as 13 apomorphies. Thus, the molecular data, which classify the halteriids within the core hypotrichs, need to be reconsidered. PMID:17766095

  11. Structure characterization of three polysaccharides and a comparative study of their immunomodulatory activities on chicken macrophage.

    PubMed

    Fan, Wentao; Zhang, Shijie; Hao, Pan; Zheng, Pimiao; Liu, Jianzhu; Zhao, Xiaona

    2016-11-20

    In this study, we evaluated structure characterization and immunomodulatory activity of polysaccharides from Astragalus aboriginum Richardson (RAPS), Atractylodes macrocephala Koidz (RAMPS) and Rumia seseloides Hoffm (RSPS) in vitro on chicken macrophage. We found that molecular weight of RAPS and RAMPS was 122.4 and 109.4kDa higher than 64.71kDa of RSPS. Glucose occupied 83.95% and 66.39% in RAPS and RAMPS, respectively. RSPS mainly contained glucose and galacturonic acid, which accounted for 32.35% and 29.25%, respectively. The NMR results displayed that RAPS and RAMPS contained β- glucose, β-galactose, and β-galacturonic acid. The backbone was 1→6 linked glucose. RSPS showed at least six monosaccharide response signals. In vitro experiment, the results showed that RAPS at dosage of 15.62μgmL(-1) exhibited significant immunological on chicken macrophage compared to RAMPS and RSPS. Interestingly, costimulatory molecules levels in RSPS group were higher than that of RAPS, which may associated with the special structure of RSPS. PMID:27561535

  12. Amination of nitroazoles--a comparative study of structural and energetic properties.

    PubMed

    Zhao, Xiuxiu; Qi, Cai; Zhang, Lubo; Wang, Yuan; Li, Shenghua; Zhao, Fengqi; Pang, Siping

    2014-01-01

    In this work, 3-nitro-1H-1,2,4-triazole (1) and 3,5-dinitro-1H-pyrazole (2) were C-aminated and N-aminated using different amination agents, yielding their respective C-amino and N-amino products. All compounds were fully characterized by NMR (1H, 13C, 15N), IR spectroscopy, differential scanning calorimetry (DSC). X-ray crystallographic measurements were performed and delivered insight into structural characteristics as well as inter- and intramolecular interactions of the products. Their impact sensitivities were measured by using standard BAM fallhammer techniques and their explosive performances were computed using the EXPLO 5.05 program. A comparative study on the influence of those different amino substituents on the structural and energetic properties (such as density, stability, heat of formation, detonation performance) is presented. The results showed that the incorporation of an N-amino group into a nitroazole ring can improve nitrogen content, heat of formation and impact sensitivity, while the introduction of a C-amino group can enhance density, detonation velocity and pressure. The potential of N-amino and C-amino moieties for the design of next generation energetic materials is explored. PMID:24424403

  13. Comparing Different Model Structures for Carbon Allocation in the Community Land Model (CLM)

    NASA Astrophysics Data System (ADS)

    Montane, F.; Fox, A. M.; Arellano, A. F.; Scaven, V. L.; Alexander, M. R.; Moore, D. J.

    2015-12-01

    Quantifying the intensity of feedback mechanisms between terrestrial ecosystems and climate is a central challenge for understanding the global carbon cycle. Part of this challenge includes understanding how climate affects not only NPP, but also C allocation in different plant tissues (leaves, stem and roots) which determines the C residence time. For instance, C could be sequestered over longer time periods if changes in climate increase allocation to long-lived plant tissue (e.g. woody components) with respect to short-lived tissues (e.g. leaves). Networks of eddy covariance towers like AmeriFlux provide the infrastructure necessary to study relationships between ecosystem processes and climate forcing. We ran the Community Land Model (CLM) for six temperate forests in North America (AmeriFlux sites) using different model structures for the C allocation module: i) standard carbon allocation module in CLM, which allocates C to the stem and leaves as a dynamic function of NPP and with fixed coefficients for the rest of parameters; ii) alternative C allocation module, which allocates C to the root and stem as a dynamic function of NPP and with fixed coefficients for the rest of parameters; and iii) alternative C allocation module with fixed coefficients for all the parameters. We compare C allocation patterns and climate sensitivities betwen the different model structures and available observations for the sites. We suggest some future approaches to reduce model uncertainty in the current scheme for C allocation in CLM and its climate sensitivity.

  14. Comparative structural study of N-linked oligosaccharides of urinary and recombinant erythropoietins.

    PubMed

    Tsuda, E; Goto, M; Murakami, A; Akai, K; Ueda, M; Kawanishi, G; Takahashi, N; Sasaki, R; Chiba, H; Ishihara, H

    1988-07-26

    The structures of the N-linked oligosaccharides of the urinary erythropoietin (u-EPO) purified from urine of aplastic anemic patients were analyzed and compared with those for recombinant erythropoietin (r-EPO) prepared with baby hamster kidney (BHK) cells. Asparagine-linked neutral oligosaccharides were released from each EPO protein by N-oligosaccharide glycopeptidase (almond) digestion. The reducing ends of the oligosaccharide chains thus obtained were aminated with a fluorescent reagent, 2-aminopyridine, and the mixture of pyridylamino derivatives of the oligosaccharides was separated by high-performance liquid chromatography (HPLC) on an ODS silica column. More than 8 and 13 kinds of oligosaccharide fractions for u-EPO and r-EPO (BHK), respectively, were completely separated by the one-step HPLC procedure. The structure of each oligosaccharide thus isolated was analyzed by a combination of sequential exoglycosidase digestion and another kind of HPLC with an amide-silica column. Furthermore, high-resolution proton nuclear magnetic resonance (1H NMR) spectroscopy and methylation analyses were carried out in the case of r-EPO (BHK).(ABSTRACT TRUNCATED AT 250 WORDS) PMID:3179269

  15. Synthesis, spectral characterization, structures, and oxidation state distributions in [(corrolato)Fe(III)(NO)](n) (n = 0, +1, -1) complexes.

    PubMed

    Sinha, Woormileela; Deibel, Naina; Agarwala, Hemlata; Garai, Antara; Schweinfurth, David; Purohit, Chandra Shekhar; Lahiri, Goutam Kumar; Sarkar, Biprajit; Kar, Sanjib

    2014-02-01

    Two novel trans-A2B-corroles and three [(corrolato){FeNO}(6)] complexes have been prepared and characterized by various spectroscopic techniques. In the native state, all these [(corrolato){FeNO}(6)] species are diamagnetic and display "normal" chemical shifts in the (1)H NMR spectra. For two of the structurally characterized [(corrolato){FeNO}(6)] derivatives, the Fe-N-O bond angles are 175.0(4)° and 171.70(3)° (DFT: 179.94°), respectively, and are designated as linear nitrosyls. The Fe-N (NO) bond distances are 1.656(4) Å and 1.650(3) Å (DFT: 1.597 Å), which point toward a significant Fe(III) → NO back bonding. The NO bond lengths are 1.159(5) Å and 1.162(3) Å (DFT: 1.162 Å) and depict their elongated character. These structural data are typical for low-spin Fe(III). Electrochemical measurements show the presence of a one-electron oxidation and a one-electron reduction process for all the complexes. The one-electron oxidized species of a representative [(corrolato){FeNO}(6)] complex exhibits ligand to ligand charge transfer (LLCT) transitions (cor(π) → cor(π*)) at 399 and 637 nm, and the one-electron reduced species shows metal to ligand charge transfer (MLCT) transition (Fe(dπ) → cor(π*)) in the UV region at 330 nm. The shift of the νNO stretching frequency of a representative [(corrolato){FeNO}(6)] complex on one-electron oxidation occurs from 1782 cm(-1) to 1820 cm(-1), which corresponds to 38 cm(-1), and on one-electron reduction occurs from 1782 cm(-1) to 1605 cm(-1), which corresponds to 177 cm(-1). The X-band electron paramagnetic resonance (EPR) spectrum of one-electron oxidation at 295 K in CH2Cl2/0.1 M Bu4NPF6 displays an isotropic signal centered at g = 2.005 with a peak-to-peak separation of about 15 G. The in situ generated one-electron reduced species in CH2Cl2/0.1 M Bu4NPF6 at 295 K shows an isotropic signal centered at g = 2.029. The 99% contribution of corrole to the HOMO of native species indicates that oxidation occurs from

  16. Genomic Characterization of Prenatally Detected Chromosomal Structural Abnormalities Using Oligonucleotide Array Comparative Genomic Hybridization

    PubMed Central

    Li, Peining; Pomianowski, Pawel; DiMaio, Miriam S.; Florio, Joanne R.; Rossi, Michael R.; Xiang, Bixia; Xu, Fang; Yang, Hui; Geng, Qian; Xie, Jiansheng; Mahoney, Maurice J.

    2013-01-01

    Detection of chromosomal structural abnormalities using conventional cytogenetic methods poses a challenge for prenatal genetic counseling due to unpredictable clinical outcomes and risk of recurrence. Of the 1,726 prenatal cases in a 3-year period, we performed oligonucleotide array comparative genomic hybridization (aCGH) analysis on 11 cases detected with various structural chromosomal abnormalities. In nine cases, genomic aberrations and gene contents involving a 3p distal deletion, a marker chromosome from chromosome 4, a derivative chromosome 5 from a 5p/7q translocation, a de novo distal 6q deletion, a recombinant chromosome 8 comprised of an 8p duplication and an 8q deletion, an extra derivative chromosome 9 from an 8p/9q translocation, mosaicism for chromosome 12q with added material of initially unknown origin, an unbalanced 13q/15q rearrangement, and a distal 18q duplication and deletion were delineated. An absence of pathogenic copy number changes was noted in one case with a de novo 11q/14q translocation and in another with a familial insertion of 21q into a 19q. Genomic characterization of the structural abnormalities aided in the prediction of clinical outcomes. These results demonstrated the value of aCGH analysis in prenatal cases with subtle or complex chromosomal rearrangements. Furthermore, a retrospective analysis of clinical indications of our prenatal cases showed that approximately 20% of them had abnormal ultrasound findings and should be considered as high risk pregnancies for a combined chromosome and aCGH analysis. PMID:21671377

  17. Zinc(II) complexes with heterocyclic ether, acid and amide. Crystal structure, spectral, thermal and antibacterial activity studies

    NASA Astrophysics Data System (ADS)

    Jabłońska-Wawrzycka, Agnieszka; Rogala, Patrycja; Czerwonka, Grzegorz; Hodorowicz, Maciej; Stadnicka, Katarzyna

    2016-02-01

    The reaction of zinc salts with heterocyclic ether (1-ethoxymethyl-2-methylimidazole (1-ExMe-2-MeIm)), acid (pyridine-2,3-dicarboxylic acid (2,3-pydcH2)) and amide (3,5-dimethylpyrazole-1-carboxamide (3,5-DMePzCONH2)) yielded three new zinc complexes formulated as [Zn(1-ExMe-2-MeIm)2Cl2] 1, fac-[Zn(H2O)6][Zn(2,3-pydcH)3]22 and [Zn(3,5-DMePz)2(NCO)2] 3. Complexes of 1 and 3 are four-coordinated with a tetrahedron as coordination polyhedron. However, compound 2 forms an octahedral cation-anion complex. The complex 3 was prepared by eliminating of the carboxamide group from the ligand and then the 3,5-dimethylpyrazole (3,5-DMePz) and isocyanates formed were employed as new ligands. The IR and X-ray studies have confirmed a bidentate fashion of coordination of the 2,3-pydcH and monodentate fashion of coordination of the 1-ExMe-2-MeIm and 3,5-DMePz to the Zn(II) ions. The crystal packing of Zn(II) complexes are stabilized by intermolecular classical hydrogen bonds of O-H⋯O and N-H⋯O types. The most interesting feature of the supramolecular architecture of complexes is the existence of C-H⋯O, C-H⋯Cl and C-H⋯π interactions and π⋯π stacking, which also contributes to structural stabilisation. The correlation between crystal structure and thermal stability of zinc complexes is observed. In all compounds the fragments of ligands donor-atom containing go in the last steps. Additionally, antimicrobial activities of compounds were carried out against certain Gram-positive and Gram-negative bacteria and counts of CFU (colony forming units) were also determined. The achieved results confirmed a significant antibacterial activity of some tested zinc complexes. On the basis of the Δ log CFU values the antibacterial activity of zinc complexes follows the order: 3 > 2 > 1. Influence a number of N-donor atoms in zinc environment on antibacterial activity is also observed.

  18. Enhanced Spectral Anisotropies Near the Proton-Cyclotron Scale: Possible Two-Component Structure in Hall-FLR MHD Turbulence Simulations

    NASA Technical Reports Server (NTRS)

    Ghosh, Sanjoy; Goldstein, Melvyn L.

    2011-01-01

    Recent analysis of the magnetic correlation function of solar wind fluctuations at 1 AU suggests the existence of two-component structure near the proton-cyclotron scale. Here we use two-and-one-half dimensional and three-dimensional compressible MHD models to look for two-component structure adjacent the proton-cyclotron scale. Our MHD system incorporates both Hall and Finite Larmor Radius (FLR) terms. We find that strong spectral anisotropies appear adjacent the proton-cyclotron scales depending on selections of initial condition and plasma beta. These anisotropies are enhancements on top of related anisotropies that appear in standard MHD turbulence in the presence of a mean magnetic field and are suggestive of one turbulence component along the inertial scales and another component adjacent the dissipative scales. We compute the relative strengths of linear and nonlinear accelerations on the velocity and magnetic fields to gauge the relative influence of terms that drive the system with wave-like (linear) versus turbulent (nonlinear) dynamics.

  19. FT-IR, FT-Raman and UV spectral investigation: computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT.

    PubMed

    Govindarajan, M; Karabacak, M; Udayakumar, V; Periandy, S

    2012-03-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 100-4000 cm(-1) and 400-4000 cm(-1) respectively, for the title molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartree Fock (HF) and density functional theory (DFT) method and different basis sets combination. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other methods. The effects due to the substitution of halogen bond were investigated. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), and thermodynamic properties were performed. The thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between heat capacity (C), entropy (S), and enthalpy changes (H) and temperatures. PMID:22197345

  20. FT-IR, FT-Raman and UV spectral investigation: Computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT

    NASA Astrophysics Data System (ADS)

    Govindarajan, M.; Karabacak, M.; Udayakumar, V.; Periandy, S.

    2012-03-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 100-4000 cm-1 and 400-4000 cm-1 respectively, for the title molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartree Fock (HF) and density functional theory (DFT) method and different basis sets combination. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other methods. The effects due to the substitution of halogen bond were investigated. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), and thermodynamic properties were performed. The thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between heat capacity (C), entropy (S), and enthalpy changes (H) and temperatures.

  1. A new structure for comparing surface passivation materials of GaAs solar cells

    NASA Technical Reports Server (NTRS)

    Desalvo, Gregory C.; Barnett, Allen M.

    1989-01-01

    The surface recombination velocity (S sub rec) for bare GaAs is typically as high as 10 to the 6th power to 10 to the 7th power cm/sec, which dramatically lowers the efficiency of GaAs solar cells. Early attempts to circumvent this problem by making an ultra thin junction (xj less than .1 micron) proved unsuccessful when compared to lowering S sub rec by surface passivation. Present day GaAs solar cells use an GaAlAs window layer to passivate the top surface. The advantages of GaAlAs in surface passivation are its high bandgap energy and lattice matching to GaAs. Although GaAlAs is successful in reducing the surface recombination velocity, it has other inherent problems of chemical instability (Al readily oxidizes) and ohmic contact formation. The search for new, more stable window layer materials requires a means to compare their surface passivation ability. Therefore, a device structure is needed to easily test the performance of different passivating candidates. Such a test device is described.

  2. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation

    PubMed Central

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-01-01

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  3. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation.

    PubMed

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-06-20

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  4. Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals.

    PubMed

    Meenatchi, V; Muthu, K; Rajasekar, M; Meenakshisundaram, S P

    2014-04-24

    Single crystals of 4-benzoylpyridine isonicotinyl hydrazone monohydrate were grown by slow evaporation solution growth technique from ethanol at room temperature. It belongs to triclinic system with space group P1¯ and the cell parameters are, a=8.9250(2) Å, b=9.1540(2) Å, c=10.87500(10) Å and V=797.88(3) Å(3). Powder XRD closely resembles with that of simulated pattern from single crystal XRD. The characteristic functional groups present in the molecule are confirmed by FT-IR and FT-Raman analyses. The crystal is transparent in the visible region having a lower optical cut-off at ∼420 nm and the band gap energies are estimated by the application of Kubelka-Munk algorithm. Thermal analysis by TG/DTA indicates the stability of the material. The scanning electron microscopy studies reveal the surface morphology of the as-grown crystal. Mass spectrometry provides information pertaining to the structure and molecular weight of the compound. Theoretical calculations were performed using Hartree-Fock method with 6-31G(d,p) as the basis set for to derive the optimized geometry, dipole moment and first-order molecular hyperpolarizality (β) values. PMID:24508881

  5. Molecular structure, NBO analysis, electronic absorption and vibrational spectral analysis of 2-Hydroxy-4-Methoxybenzophenone: reassignment of fundamental modes.

    PubMed

    Joseph, Lynnette; Sajan, D; Chaitanya, K; Suthan, T; Rajesh, N P; Isac, Jayakumary

    2014-01-01

    Vibrational frequencies of 2-Hydroxy-4-Methoxybenzophenone (HMB) have been reassigned with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The conformational analyses were performed and the energies of the different possible conformers were determined. The geometry of different conformers of the compounds were optimized with B3LYP method using 6-311++G(d,p) basis set to characterize all stationary points as minima. The optimized structural parameters of the most stable conformer were used in the vibrational frequency calculations. The force constants obtained from the B3LYP/6-311++G(d,p) method have been utilized in the normal coordinate analysis. The temperature dependence of the thermodynamic properties, heat capacity at constant pressure (Cp), entropy (S) and enthalpy change (ΔH) for the compound was also determined by B3LYP/6-311++G(d,p) method. The total electron density and Molecular electrostatic potential surfaces of the molecules were constructed by Natural Bond Orbital analysis using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution, molecular shape, size, and dipole moments of the molecule. The electronic properties, HOMO and LUMO energies were measured. PMID:24184624

  6. [Research on Spectral Polarization Imaging System Based on Static Modulation].

    PubMed

    Zhao, Hai-bo; Li, Huan; Lin, Xu-ling; Wang, Zheng

    2015-04-01

    The main disadvantages of traditional spectral polarization imaging system are: complex structure, with moving parts, low throughput. A novel method of spectral polarization imaging system is discussed, which is based on static polarization intensity modulation combined with Savart polariscope interference imaging. The imaging system can obtain real-time information of spectral and four Stokes polarization messages. Compared with the conventional methods, the advantages of the imaging system are compactness, low mass and no moving parts, no electrical control, no slit and big throughput. The system structure and the basic theory are introduced. The experimental system is established in the laboratory. The experimental system consists of reimaging optics, polarization intensity module, interference imaging module, and CCD data collecting and processing module. The spectral range is visible and near-infrared (480-950 nm). The white board and the plane toy are imaged by using the experimental system. The ability of obtaining spectral polarization imaging information is verified. The calibration system of static polarization modulation is set up. The statistical error of polarization degree detection is less than 5%. The validity and feasibility of the basic principle is proved by the experimental result. The spectral polarization data captured by the system can be applied to object identification, object classification and remote sensing detection. PMID:26197616

  7. STRUCTURES OF LOCAL GALAXIES COMPARED TO HIGH-REDSHIFT STAR-FORMING GALAXIES

    SciTech Connect

    Petty, Sara M.; De Mello, DuIlia F.; Gallagher, John S.; Gardner, Jonathan P.; Lotz, Jennifer M.; Matt Mountain, C.; Smith, Linda J.

    2009-08-15

    The rest-frame far-ultraviolet morphologies of eight nearby interacting and starburst galaxies (Arp 269, M 82, Mrk 8, NGC 520, NGC 1068, NGC 3079, NGC 3310, and NGC 7673) are compared with 54 galaxies at z {approx} 1.5 and 46 galaxies at z {approx} 4 observed in the Great Observatories Origins Deep Survey (GOODS) taken with the Advanced Camera for Surveys onboard the Hubble Space Telescope. The nearby sample is artificially redshifted to z {approx} 1.5 and 4 by applying luminosity and size scaling. We compare the simulated galaxy morphologies to real z {approx} 1.5 and 4 UV-bright galaxy morphologies. We calculate the Gini coefficient (G), the second-order moment of the brightest 20% of the galaxy's flux (M {sub 20}), and the Sersic index (n). We explore the use of nonparametric methods with two-dimensional profile fitting and find the combination of M {sub 20} with n an efficient method to classify galaxies as having merger, exponential disk, or bulge-like morphologies. When classified according to G and M {sub 20} 20/30% of real/simulated galaxies at z {approx} 1.5 and 37/12% at z {approx} 4 have bulge-like morphologies. The rest have merger-like or intermediate distributions. Alternatively, when classified according to the Sersic index, 70% of the z {approx} 1.5 and z {approx} 4 real galaxies are exponential disks or bulge-like with n>0.8, and {approx} 30% of the real galaxies are classified as mergers. The artificially redshifted galaxies have n values with {approx} 35% bulge or exponential at z {approx} 1.5 and 4. Therefore, {approx} 20%-30% of Lyman-break galaxies have structures similar to local starburst mergers, and may be driven by similar processes. We assume merger-like or clumpy star-forming galaxies in the GOODS field have morphological structure with values n < 0.8 and M {sub 20}> - 1.7. We conclude that Mrk 8, NGC 3079, and NGC 7673 have structures similar to those of merger-like and clumpy star-forming galaxies observed at z {approx} 1.5 and 4.

  8. Predictive value of tender joints compared to synovitis for structural damage in rheumatoid arthritis

    PubMed Central

    Cheung, Peter P; Mari, Karine; Devauchelle-Pensec, Valérie; Jousse-Joulin, Sandrine; D'Agostino, Maria Antonietta; Chalès, Gérard; Gaudin, Philippe; Mariette, Xavier; Saraux, Alain; Dougados, Maxime

    2016-01-01

    Objective To evaluate the predictive value of tender joints compared to synovitis for structural damage in rheumatoid arthritis (RA). Methods A post hoc analysis was performed on a prospective 2-year study of 59 patients with active RA starting on antitumour necrosis factor (TNF). Tenderness and synovitis was assessed clinically at baseline, followed by blinded ultrasound assessment (B-mode and power Doppler ultrasound (PDUS)) on the hands and feet (2 wrists, 10 metacarpophalangeal, 10 proximal interphalangeal and 10 metatarsophalangeal (MTP) joints). Radiographs of these joints were performed at baseline and at 2 years. The risk of radiographic progression with respect to the presence of baseline tenderness or synovitis, as well as its persistence (after 4 months of anti-TNF), was estimated by OR (95% CI). Results Baseline tender joints were the least predictive for radiographic progression (OR=1.53 (95% CI 1.02 to 2.29) p<0.04), when compared to synovitis (clinical OR=2.08 (95% CI 1.39 to 3.11) p<0.001 or PDUS OR=1.80 (95% CI 1.20 to 2.71) p=0.005, respectively). Tender joints with the presence of synovitis were predictive of radiographic progression (OR=1.89 (95% CI 1.25 to 2.85) p=0.002), especially seen in the MTP joints. Non-tender joints with no synovitis were negatively predictive (OR=0.57 (95% CI 0.39 to 0.82) p=0.003). Persistence of tender joints was negatively predictive (OR=0.38 (95% CI 0.18 to 0.78) p=0.009) while persistence of synovitis was predictive (OR=2.41 (95% CI 1.24 to 4.67) p=0.01) of radiographic progression. Conclusions Synovitis is better than tenderness to predict for subsequent structural progression. However, coexistence of tenderness and synovitis at the level of an individual joint is predictive of structural damage, particularly in the MTP joints. Trial registration number NCT00444691. PMID:27042336

  9. Comparative Genome Analyses Reveal Distinct Structure in the Saltwater Crocodile MHC

    PubMed Central

    Jaratlerdsiri, Weerachai; Deakin, Janine; Godinez, Ricardo M.; Shan, Xueyan; Peterson, Daniel G.; Marthey, Sylvain; Lyons, Eric; McCarthy, Fiona M.; Isberg, Sally R.; Higgins, Damien P.; Chong, Amanda Y.; John, John St; Glenn, Travis C.; Ray, David A.; Gongora, Jaime

    2014-01-01

    The major histocompatibility complex (MHC) is a dynamic genome region with an essential role in the adaptive immunity of vertebrates, especially antigen presentation. The MHC is generally divided into subregions (classes I, II and III) containing genes of similar function across species, but with different gene number and organisation. Crocodylia (crocodilians) are widely distributed and represent an evolutionary distinct group among higher vertebrates, but the genomic organisation of MHC within this lineage has been largely unexplored. Here, we studied the MHC region of the saltwater crocodile (Crocodylus porosus) and compared it with that of other taxa. We characterised genomic clusters encompassing MHC class I and class II genes in the saltwater crocodile based on sequencing of bacterial artificial chromosomes. Six gene clusters spanning ∼452 kb were identified to contain nine MHC class I genes, six MHC class II genes, three TAP genes, and a TRIM gene. These MHC class I and class II genes were in separate scaffold regions and were greater in length (2–6 times longer) than their counterparts in well-studied fowl B loci, suggesting that the compaction of avian MHC occurred after the crocodilian-avian split. Comparative analyses between the saltwater crocodile MHC and that from the alligator and gharial showed large syntenic areas (>80% identity) with similar gene order. Comparisons with other vertebrates showed that the saltwater crocodile had MHC class I genes located along with TAP, consistent with birds studied. Linkage between MHC class I and TRIM39 observed in the saltwater crocodile resembled MHC in eutherians compared, but absent in avian MHC, suggesting that the saltwater crocodile MHC appears to have gene organisation intermediate between these two lineages. These observations suggest that the structure of the saltwater crocodile MHC, and other crocodilians, can help determine the MHC that was present in the ancestors of archosaurs. PMID:25503521

  10. Comparative genome analyses reveal distinct structure in the saltwater crocodile MHC.

    PubMed

    Jaratlerdsiri, Weerachai; Deakin, Janine; Godinez, Ricardo M; Shan, Xueyan; Peterson, Daniel G; Marthey, Sylvain; Lyons, Eric; McCarthy, Fiona M; Isberg, Sally R; Higgins, Damien P; Chong, Amanda Y; John, John St; Glenn, Travis C; Ray, David A; Gongora, Jaime

    2014-01-01

    The major histocompatibility complex (MHC) is a dynamic genome region with an essential role in the adaptive immunity of vertebrates, especially antigen presentation. The MHC is generally divided into subregions (classes I, II and III) containing genes of similar function across species, but with different gene number and organisation. Crocodylia (crocodilians) are widely distributed and represent an evolutionary distinct group among higher vertebrates, but the genomic organisation of MHC within this lineage has been largely unexplored. Here, we studied the MHC region of the saltwater crocodile (Crocodylus porosus) and compared it with that of other taxa. We characterised genomic clusters encompassing MHC class I and class II genes in the saltwater crocodile based on sequencing of bacterial artificial chromosomes. Six gene clusters spanning ∼452 kb were identified to contain nine MHC class I genes, six MHC class II genes, three TAP genes, and a TRIM gene. These MHC class I and class II genes were in separate scaffold regions and were greater in length (2-6 times longer) than their counterparts in well-studied fowl B loci, suggesting that the compaction of avian MHC occurred after the crocodilian-avian split. Comparative analyses between the saltwater crocodile MHC and that from the alligator and gharial showed large syntenic areas (>80% identity) with similar gene order. Comparisons with other vertebrates showed that the saltwater crocodile had MHC class I genes located along with TAP, consistent with birds studied. Linkage between MHC class I and TRIM39 observed in the saltwater crocodile resembled MHC in eutherians compared, but absent in avian MHC, suggesting that the saltwater crocodile MHC appears to have gene organisation intermediate between these two lineages. These observations suggest that the structure of the saltwater crocodile MHC, and other crocodilians, can help determine the MHC that was present in the ancestors of archosaurs. PMID:25503521

  11. One pot synthesis, structural and spectral analysis of some symmetrical curcumin analogues catalyzed by calcium oxide under microwave irradiation

    NASA Astrophysics Data System (ADS)

    Elavarasan, S.; Bhakiaraj, D.; Chellakili, B.; Elavarasan, T.; Gopalakrishnan, M.

    2012-11-01

    A series of sixteen number of curcumin analogues have been synthesized under microwave irradiation using calcium oxide as a catalyst. The synthesized compounds have been characterized using FT-IR, MS, elemental analysis, 1H and 13C NMR spectroscopic techniques. The UV-Vis absorption studies for these compounds have been studied in order to provide the electronic transitions taking place in the molecule. When compared to the curcumin ((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one), the absorption maxima, λmax for all the synthesized curcumin analogues with a variety of substituents gets blue shifted i.e., hypsochromic shift was observed. This shift may be assigned to the change of dipole moment within the solvated molecule. Theoretical calculations regarding the optimization of the synthesized molecules, electronic properties like highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and mapped electron density surface diagrams were done. The geometrical energy, dipole moments and heat of formation values have also been calculated using the ArgusLab package by AM1 semi-empirical method.

  12. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

    NASA Astrophysics Data System (ADS)

    Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

    2014-09-01

    The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

  13. Spectral estimators in elastography.

    PubMed

    Konofagou, E E; Varghese, T; Ophir, J

    2000-03-01

    Like velocity, strain induces a time delay and a time scaling to the received signal. Elastography typically uses time delay techniques to indirectly (i.e. via the displacement estimate) measure tissue strain induced by an applied compression, and considers time scaling as a source of distortion. More recently, we have shown that the time scaling factor can also be spectrally estimated and used as a direct measure of strain. Strain causes a Doppler-like frequency shift and a change in bandwidth of the bandpass power spectrum of the echo signal. Two frequency shift strain estimators are described that have been proven to be more robust but less precise when compared to time delay estimators, both in simulations and experiments. The increased robustness is due to the insensitivity of the spectral techniques to phase decorrelation noise. In this paper we discuss and compare the theoretical and experimental findings obtained with traditional time delay estimators and with the newly proposed spectral methods. PMID:10829698

  14. Modeling chemical interaction profiles: I. Spectral data-activity relationship and structure-activity relationship models for inhibitors and non-inhibitors of cytochrome P450 CYP3A4 and CYP2D6 isozymes.

    PubMed

    McPhail, Brooks; Tie, Yunfeng; Hong, Huixiao; Pearce, Bruce A; Schnackenberg, Laura K; Ge, Weigong; Valerio, Luis G; Fuscoe, James C; Tong, Weida; Buzatu, Dan A; Wilkes, Jon G; Fowler, Bruce A; Demchuk, Eugene; Beger, Richard D

    2012-01-01

    An interagency collaboration was established to model chemical interactions that may cause adverse health effects when an exposure to a mixture of chemicals occurs. Many of these chemicals--drugs, pesticides, and environmental pollutants--interact at the level of metabolic biotransformations mediated by cytochrome P450 (CYP) enzymes. In the present work, spectral data-activity relationship (SDAR) and structure-activity relationship (SAR) approaches were used to develop machine-learning classifiers of inhibitors and non-inhibitors of the CYP3A4 and CYP2D6 isozymes. The models were built upon 602 reference pharmaceutical compounds whose interactions have been deduced from clinical data, and 100 additional chemicals that were used to evaluate model performance in an external validation (EV) test. SDAR is an innovative modeling approach that relies on discriminant analysis applied to binned nuclear magnetic resonance (NMR) spectral descriptors. In the present work, both 1D ¹³C and 1D ¹⁵N-NMR spectra were used together in a novel implementation of the SDAR technique. It was found that increasing the binning size of 1D ¹³C-NMR and ¹⁵N-NMR spectra caused an increase in the tenfold cross-validation (CV) performance in terms of both the rate of correct classification and sensitivity. The results of SDAR modeling were verified using SAR. For SAR modeling, a decision forest approach involving from 6 to 17 Mold2 descriptors in a tree was used. Average rates of correct classification of SDAR and SAR models in a hundred CV tests were 60% and 61% for CYP3A4, and 62% and 70% for CYP2D6, respectively. The rates of correct classification of SDAR and SAR models in the EV test were 73% and 86% for CYP3A4, and 76% and 90% for CYP2D6, respectively. Thus, both SDAR and SAR methods demonstrated a comparable performance in modeling a large set of structurally diverse data. Based on unique NMR structural descriptors, the new SDAR modeling method complements the existing SAR

  15. Multi-spectral remote sensing of the vortex formerly known as White Oval BA: Temperature structure and cloud properties