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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. [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

  3. Comparative Study of Spectral Flexibilities of Bacterial Light-Harvesting Complexes: Structural Implications

    PubMed Central

    Rutkauskas, Danielis; Olsen, John; Gall, Andrew; Cogdell, Richard J.; Hunter, C. Neil; van Grondelle, Rienk

    2006-01-01

    This work presents a comparative study of the frequencies of spectral jumping of individual light-harvesting complexes of six different types: LH2 of Rhodopseudomonas acidophila, Rhodobacter sphaeroides, and Rhodospirillum molischianum; LH1 of Rhodobacter sphaeroides; and two “domain swap mutants” of LH2 of Rhodobacter sphaeroides: PACLH1 and PACLH2mol, in which the α-polypeptide C-terminus is exchanged with the corresponding sequence from LH1 of Rhodobacter sphaeroides or LH2 of Rhodospirillum molischianum, respectively. The quasistable states of fluorescence peak wavelength that were previously observed for the LH2 of Rps. acidophila were confirmed for other species. We also observed occurrences of extremely blue-shifted spectra, which were associated with reversible bleaching of one of the chromophore rings. Different jumping behavior is observed for single complexes of different types investigated with the same equivalent excitation intensity. The differences in spectral diffusion are associated with subtle differences of the binding pocket of B850 pigments and the structural flexibility of the different types of complexes. PMID:16399835

  4. Comparing Fullerenes by Spectral Moments.

    PubMed

    Taghvaee, F; Ashrafi, A R

    2016-03-01

    Suppose G is a graph, A(G) its adjacency matrix, and μ1(G)≤(G)μ2(G)≤ ... ≤ μ(n)(G)are eigenvalues of A(G). The numbers S(k)(G) = Σ(i) n = 1 μ(i)k (G), 0 ≤ k ≤ n -1 are said to be the k-th spectral moment of G and the sequence S(G) = (S0(G), S1 (G),..., S(n-1)(G)is called the spectral moments sequence of G. Suppose G1 and G2 are graphs. If there exists an integer k, 1 ≤ k ≤ n - 1, such that for each i, 0 ≤ i ≤ k - 1, S(i) (G1) = S(i)(G2) and S(k)(G1) < S(k)(G2) then we write G1 -<(s) G2. The aim of this paper is order some classes of fullerene graphs with respect to the S-order.

  5. 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

  6. 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

  7. Optic nerve head topography and retinal structural changes in eyes with macrodisks: a comparative study with spectral domain optical coherence tomography

    PubMed Central

    Öztürker, Zeynep Kayaarası; Eltutar, Kadir; Karini, Belma; Erkul, Sezin Özdogan; Osmanbaşoğlu, Özen Ayrancı; Sultan, Pınar

    2016-01-01

    Purpose To compare optic nerve head parameters, the thicknesses of the peripapillary retinal nerve fiber layer (pRNFL), the macular retinal nerve fiber layer (mRNFL), the ganglion cell complex (GCC), and the ganglion cell–inner plexiform layer (GCIPL) in macrodisks and normal-sized healthy disks using spectral domain optical coherence tomography. Patients and methods A total of 88 healthy eyes (42 macrodisks and 46 normal-sized disks) were prospectively enrolled in the study. Optic nerve head parameters as well as pRNFL, mRNFL, GCC, and GCIPL thicknesses were measured in all subjects. Optic disk areas (ODAs) >2.70 mm2 were defined as macrodisks. All spectral domain optical coherence tomography parameters were compared between normal-sized disks and macrodisks. Results The mean age of the participants was 49.4±5.7 years in the normal size group and 51.55±6.3 years in the macrodisk group (P=0.65). The average ODAs were 2.23±0.29 mm2 and 3.30±0.59 mm2 in the normal size and the macrodisk groups, respectively. ODA (P<0.001), cup area (P<0.001), cup disk area ratio (P<0.001), horizontal cup disk ratio (P<0.001), vertical cup disk ratio (P<0.001), horizontal disk diameter (P<0.001), vertical disk diameter (P<0.001), and cup volume (P<0.001) were significantly higher in the macrodisk group. The inferior mRNFL thickness was significantly lower (P=0.042), and the GCC inferior and GCIPL inferior thicknesses were found to be lower with low significance (P=0.052, P=0.059, respectively) in the macrodisk group. Rim volume (P=0.622), total pRNFL (P=0.201), superior pRNFL (P=0.123), inferior pRNFL (P=0.168), average macular thickness (P=0.162), total mRNFL (P=0.171), superior mRNFL (P=0.356), total GCC (P=0.080), superior GCC (P=0.261), total GCIPL (P=0.214), and superior GCIPL (P=0.515) thicknesses were similar in both groups. Conclusion Optic disk topography and retinal structures show different characteristics in healthy eyes with macrodisks. These disk size

  8. Optic nerve head topography and retinal structural changes in eyes with macrodisks: a comparative study with spectral domain optical coherence tomography

    PubMed Central

    Öztürker, Zeynep Kayaarası; Eltutar, Kadir; Karini, Belma; Erkul, Sezin Özdogan; Osmanbaşoğlu, Özen Ayrancı; Sultan, Pınar

    2016-01-01

    Purpose To compare optic nerve head parameters, the thicknesses of the peripapillary retinal nerve fiber layer (pRNFL), the macular retinal nerve fiber layer (mRNFL), the ganglion cell complex (GCC), and the ganglion cell–inner plexiform layer (GCIPL) in macrodisks and normal-sized healthy disks using spectral domain optical coherence tomography. Patients and methods A total of 88 healthy eyes (42 macrodisks and 46 normal-sized disks) were prospectively enrolled in the study. Optic nerve head parameters as well as pRNFL, mRNFL, GCC, and GCIPL thicknesses were measured in all subjects. Optic disk areas (ODAs) >2.70 mm2 were defined as macrodisks. All spectral domain optical coherence tomography parameters were compared between normal-sized disks and macrodisks. Results The mean age of the participants was 49.4±5.7 years in the normal size group and 51.55±6.3 years in the macrodisk group (P=0.65). The average ODAs were 2.23±0.29 mm2 and 3.30±0.59 mm2 in the normal size and the macrodisk groups, respectively. ODA (P<0.001), cup area (P<0.001), cup disk area ratio (P<0.001), horizontal cup disk ratio (P<0.001), vertical cup disk ratio (P<0.001), horizontal disk diameter (P<0.001), vertical disk diameter (P<0.001), and cup volume (P<0.001) were significantly higher in the macrodisk group. The inferior mRNFL thickness was significantly lower (P=0.042), and the GCC inferior and GCIPL inferior thicknesses were found to be lower with low significance (P=0.052, P=0.059, respectively) in the macrodisk group. Rim volume (P=0.622), total pRNFL (P=0.201), superior pRNFL (P=0.123), inferior pRNFL (P=0.168), average macular thickness (P=0.162), total mRNFL (P=0.171), superior mRNFL (P=0.356), total GCC (P=0.080), superior GCC (P=0.261), total GCIPL (P=0.214), and superior GCIPL (P=0.515) thicknesses were similar in both groups. Conclusion Optic disk topography and retinal structures show different characteristics in healthy eyes with macrodisks. These disk size

  9. 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.

  10. 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.

  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. Target structure and echo spectral discrimination by echolocating bats.

    PubMed

    Simmons, J A; Lavender, W A; Lavender, B A; Doroshow, C A; Kiefer, S W; Livingston, R; Scallet, A C; Crowley, D E

    1974-12-20

    Echolocating bats can use sonar to discriminate among targets which reflect echoes differing in spectral distribution of energy but not in overall intensity. They can detect differences smaller than 1 millimeter in fine target structure. Bats may be capable of classifying targets from echo spectral signatures and might thus be able to distinguish among flying insect prey by sonar.

  14. Spectral analysis based on compressive sensing in nanophotonic structures.

    PubMed

    Wang, Zhu; Yu, Zongfu

    2014-10-20

    A method of spectral sensing based on compressive sensing is shown to have the potential to achieve high resolution in a compact device size. The random bases used in compressive sensing are created by the optical response of a set of different nanophotonic structures, such as photonic crystal slabs. The complex interferences in these nanostructures offer diverse spectral features suitable for compressive sensing.

  15. 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.

  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. 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.

  19. Tensor Spectral Clustering for Partitioning Higher-order Network Structures

    PubMed Central

    Benson, Austin R.; Gleich, David F.; Leskovec, Jure

    2016-01-01

    Spectral graph theory-based methods represent an important class of tools for studying the structure of networks. Spectral methods are based on a first-order Markov chain derived from a random walk on the graph and thus they cannot take advantage of important higher-order network substructures such as triangles, cycles, and feed-forward loops. Here we propose a Tensor Spectral Clustering (TSC) algorithm that allows for modeling higher-order network structures in a graph partitioning framework. Our TSC algorithm allows the user to specify which higher-order network structures (cycles, feed-forward loops, etc.) should be preserved by the network clustering. Higher-order network structures of interest are represented using a tensor, which we then partition by developing a multilinear spectral method. Our framework can be applied to discovering layered flows in networks as well as graph anomaly detection, which we illustrate on synthetic networks. In directed networks, a higher-order structure of particular interest is the directed 3-cycle, which captures feedback loops in networks. We demonstrate that our TSC algorithm produces large partitions that cut fewer directed 3-cycles than standard spectral clustering algorithms.

  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. 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).

  2. Spectral structure of Earth rotation parameter series (SHA).

    NASA Astrophysics Data System (ADS)

    Zhu, Yuanlan; Zhu, Wenyao

    Using the Marple algorithm of AR spectrum, the authors have analysed the spectral structure of ERP(SHA) series. Some main periodical terms of both polar motion and Earth rotation have been derived well from this series. This shows that the ERP(SHA) series can be reliably applied to astronomical and geophysical researches.

  3. Effects of NMR Spectral Resolution on Protein Structure Calculation

    PubMed Central

    Tikole, Suhas; Jaravine, Victor; Orekhov, Vladislav Yu.; Güntert, Peter

    2013-01-01

    Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods. PMID:23874675

  4. 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.

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

    PubMed Central

    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

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

    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.

  7. 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

  8. 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

  9. 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.

  10. Effect of nuclear hyperfine structure on microwave spectral pressure broadening

    NASA Astrophysics Data System (ADS)

    Green, Sheldon

    1988-06-01

    The spectral pressure broadening formalism of Ben-Reuven [Phys. Rev. 145, 7 (1966)] is applied to rotational transitions of a closed-shell linear molecule with nuclear quadrupole hyperfine structure (hfs) due to a nucleus of spin I. If, as expected, nuclear spin does not affect molecular collision dynamics, generalized pressure broadening cross sections can be expressed in terms of the spin-free collisional S matrices. For the three hfs components of the lowest j=0-1 rotational transition, the line shape is a simple sum of three noninterfering Lorentzians each of which has the same width and shift as would be expected in the absence of nuclear spin. For higher rotational transitions, however, the line shape is no longer so simple; in general, each hfs component is described by a different width and shift, and collisions transfer intensity among them. Numerical results for HCN broadened by He atoms are presented using both the accurate close coupling (CC) collision formalism and also the infinite order sudden (IOS) approximation. For the case that broadening is very large compared with the hfs splittings it is shown (numerically, within the IOS approximation) that the line shape is nearly (but not exactly, except for j=0-1 as noted above) a Lorentzian with the same width as would be expected in the absence of nuclear spin.

  11. A Data Structure for Rapid Mass Spectral Searching

    PubMed Central

    Sweeney, Daniel L.

    2014-01-01

    The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection. PMID:26819878

  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. 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.

  14. UV spectral filtering by surface structured multilayer mirrors.

    PubMed

    Huang, Qiushi; Paardekooper, Daniel Mathijs; Zoethout, Erwin; Medvedev, V V; van de Kruijs, Robbert; Bosgra, Jeroen; Louis, Eric; Bijkerk, Fred

    2014-03-01

    A surface structured extreme ultraviolet multilayer mirror was developed showing full band suppression of UV (λ=100-400  nm) and simultaneously a high reflectance of EUV light (λ=13.5  nm). The surface structure consists of Si pyramids, which are substantially transparent for EUV but reflective for UV light. The reflected UV is filtered out by blazed diffraction, interference, and absorption. A first demonstration pyramid structure was fabricated on a multilayer by using a straightforward deposition technique. It shows an average suppression of 14 times over the whole UV range and an EUV reflectance of 56.2% at 13.5 nm. This robust scheme can be used as a spectral purity solution for all XUV sources that emit longer wavelength radiation as well. PMID:24690702

  15. 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.

  16. [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

  17. 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.

  18. 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

  19. 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

  20. Structural health monitoring using time reversal and cracked rod spectral element

    NASA Astrophysics Data System (ADS)

    Lucena, R. L.; Dos Santos, J. M. C.

    2016-10-01

    Structural health monitoring (SHM) has received substantial attention in the last decades. Damage detection methods based on dynamic analysis seem to be appropriate to detect large damages, but fail for small ones. Alternative methods use elastic wave propagation allowing a quick and long range test. In this paper, a new approach based on the combination of Time Reversal Method (TRM) and Spectral Element Method (SEM) is proposed to perform structural damage detection. The main novelty is to combine wave-based spectral element model together with time reversal signal processing. Although the methodology is evaluated by numerical simulation, this combination of numerical modeling and time reversal signal processing can be applied as an experimental approach to provide a useful tool for damage detection. Simulated examples of the damage detection method using rod-like structures are illustrated and the results discussed and compared with those from literature.

  1. 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

  2. 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

  3. 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

  4. Spectral methods and cluster structure in correlation-based networks

    NASA Astrophysics Data System (ADS)

    Heimo, Tapio; Tibély, Gergely; Saramäki, Jari; Kaski, Kimmo; Kertész, János

    2008-10-01

    We investigate how in complex systems the eigenpairs of the matrices derived from the correlations of multichannel observations reflect the cluster structure of the underlying networks. For this we use daily return data from the NYSE and focus specifically on the spectral properties of weight W=|-δ and diffusion matrices D=W/sj-δ, where C is the correlation matrix and si=∑jW the strength of node j. The eigenvalues (and corresponding eigenvectors) of the weight matrix are ranked in descending order. As in the earlier observations, the first eigenvector stands for a measure of the market correlations. Its components are, to first approximation, equal to the strengths of the nodes and there is a second order, roughly linear, correction. The high ranking eigenvectors, excluding the highest ranking one, are usually assigned to market sectors and industrial branches. Our study shows that both for weight and diffusion matrices the eigenpair analysis is not capable of easily deducing the cluster structure of the network without a priori knowledge. In addition we have studied the clustering of stocks using the asset graph approach with and without spectrum based noise filtering. It turns out that asset graphs are quite insensitive to noise and there is no sharp percolation transition as a function of the ratio of bonds included, thus no natural threshold value for that ratio seems to exist. We suggest that these observations can be of use for other correlation based networks as well.

  5. 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.

  6. Comparative Shotgun Proteomics Using Spectral Count Data and Quasi-Likelihood Modeling

    PubMed Central

    2010-01-01

    Shotgun proteomics provides the most powerful analytical platform for global inventory of complex proteomes using liquid chromatography−tandem mass spectrometry (LC−MS/MS) and allows a global analysis of protein changes. Nevertheless, sampling of complex proteomes by current shotgun proteomics platforms is incomplete, and this contributes to variability in assessment of peptide and protein inventories by spectral counting approaches. Thus, shotgun proteomics data pose challenges in comparing proteomes from different biological states. We developed an analysis strategy using quasi-likelihood Generalized Linear Modeling (GLM), included in a graphical interface software package (QuasiTel) that reads standard output from protein assemblies created by IDPicker, an HTML-based user interface to query shotgun proteomic data sets. This approach was compared to four other statistical analysis strategies: Student t test, Wilcoxon rank test, Fisher’s Exact test, and Poisson-based GLM. We analyzed the performance of these tests to identify differences in protein levels based on spectral counts in a shotgun data set in which equimolar amounts of 48 human proteins were spiked at different levels into whole yeast lysates. Both GLM approaches and the Fisher Exact test performed adequately, each with their unique limitations. We subsequently compared the proteomes of normal tonsil epithelium and HNSCC using this approach and identified 86 proteins with differential spectral counts between normal tonsil epithelium and HNSCC. We selected 18 proteins from this comparison for verification of protein levels between the individual normal and tumor tissues using liquid chromatography−multiple reaction monitoring mass spectrometry (LC−MRM-MS). This analysis confirmed the magnitude and direction of the protein expression differences in all 6 proteins for which reliable data could be obtained. Our analysis demonstrates that shotgun proteomic data sets from different tissue

  7. Comparative Protein Structure Modeling Using MODELLER.

    PubMed

    Webb, Benjamin; Sali, Andrej

    2014-09-08

    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.

  8. Hyperfine structure in stellar spectral lines: a little nothing, a help, or a troublemaker?

    NASA Astrophysics Data System (ADS)

    Huehnermann, H.

    Hyperfine structure is common in spectral lines. Hfs splits lines due to nuclear moments and shifts lines of different isotopes (IS). Both effects, even if they are small compared with the line- and instrumental-width, broaden and shift the lines and alter their shape and may lead to erroneous interpretations of spectra of astrophysical interest. The IS permits in principle the observation of isotope abundances (e.g. for H-D) but - if unresolved - shifts lines particularly if intensities are strongly affected by absorption (a fake Doppler shift, especially of interstellar lines). The hfs-splitting and its influence on spectral-lines is investigated with a momentum analysis of the hfs and the line-profile, and of the convolved curve. It is found that the hfs can be misinterpretated as Doppler broadening. In optically dense media (e.g. in stellar interior) hfs and IS may decrease the average transparency.

  9. 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.

  10. 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

  11. 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.

  12. A comparative analysis of MODIS based spectral indices for drought monitoring over fire prone vegetation types

    NASA Astrophysics Data System (ADS)

    Caccamo, G.; Chisholm, L. A.; Bradstock, R.; Puotinen, M. L.

    2010-12-01

    indices was analysed and the sensitivity of MODIS indices to drought-related vegetation conditions was tested against a series of dry/wet years. Strong relationships between MODIS data and drought conditions were found. All spectral indices showed strong temporal and spatial correlations with SPI, with higher sensitivity to drought among SWIR based indices. The results revealed also that the spectral index routinely used by bushfire authorities in the Sydney Basin for drought monitoring is not the best indicator available, and there are potentials for the development of an enhanced MODIS-based monitoring tool. Our findings confirmed that extensive comparative analysis is necessary prior to implementation of SI in drought monitoring systems.

  13. 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.

  14. Comparative spectral analysis between the functionality of the human eye and of the optical part of a digital camera

    NASA Astrophysics Data System (ADS)

    Toadere, Florin

    2015-02-01

    A software that comparatively analysis the spectral functionality of the optical part of the human eye and of the optical image acquisition system of the digital camera, is presented. Comparisons are done using demonstrative images which present the spectral color transformations of an image that is considered the test object. To perform the simulations are presented the spectral models and are computed their effects on the colors of the spectral image, during the propagation of the D48 sun light through the eye and the optics of the digital camera. The simulations are made using a spectral image processing algorithm which converts the spectral image into XYZ color space, CIE CAM02 color appearance model and then into RGB color space.

  15. Macroscopic effects of the spectral structure in turbulent flows

    NASA Astrophysics Data System (ADS)

    Tran, T.; Chakraborty, P.; Guttenberg, N.; Prescott, A.; Kellay, H.; Goldburg, W.; Goldenfeld, N.; Gioia, G.

    2010-11-01

    There is a missing link between macroscopic properties of turbulent flows, such as the frictional drag of a wall-bounded flow, and the turbulent spectrum. To seek the missing link we carry out unprecedented experimental measurements of the frictional drag in turbulent soap-film flows over smooth walls. These flows are effectively two-dimensional, and we are able to create soap-film flows with the two types of turbulent spectrum that are theoretically possible in two dimensions: the "enstrophy cascade," for which the spectral exponent α= 3, and the "inverse energy cascade," for which the spectral exponent α= 5/3. We find that the functional relation between the frictional drag f and the Reynolds number Re depends on the spectral exponent: where α= 3, f ˜Re-1/2; where α= 5/3, f ˜Re-1/4. Each of these scalings may be predicted from the attendant value of α by using a recently proposed spectral theory of the frictional drag. In this theory the frictional drag of turbulent flows on smooth walls is predicted to be f ˜Re^(1-α)/(1+α).

  16. Comparative Protein Structure Modeling Using MODELLER.

    PubMed

    Webb, Benjamin; Sali, Andrej

    2016-01-01

    Comparative protein structure modeling predicts the three-dimensional 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 how to use the ModBase database of such models, 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. © 2016 by John Wiley & Sons, Inc. PMID:27322406

  17. Comparative Protein Structure Modeling Using MODELLER.

    PubMed

    Webb, Benjamin; Sali, Andrej

    2016-06-20

    Comparative protein structure modeling predicts the three-dimensional 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 how to use the ModBase database of such models, 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. © 2016 by John Wiley & Sons, Inc.

  18. 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.

  19. Atomic spectral methods for molecular electronic structure calculations.

    PubMed

    Langhoff, P W; Boatz, J A; Hinde, R J; Sheehy, J A

    2004-11-15

    Theoretical methods are reported for ab initio calculations of the adiabatic (Born-Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete sets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of aggregate wave function antisymmetry. The nature and attributes of this atomic spectral-product basis are indicated, completeness proofs for representation of antisymmetric states provided, convergence of Schrodinger eigenstates in the basis established, and strategies for computational implemention of the theory described. A diabaticlike Hamiltonian matrix representative is obtained, which is additive in atomic-energy and pairwise-atomic interaction-energy matrices, providing a basis for molecular calculations in terms of the (Coulombic) interactions of the atomic constituents. The spectral-product basis is shown to contain the totally antisymmetric irreducible representation of the symmetric group of aggregate electron coordinate permutations once and only once, but to also span other (non-Pauli) symmetric group representations known to contain unphysical discrete states and associated continua in which the physically significant Schrodinger eigenstates are generally embedded. These unphysical representations are avoided by isolating the physical block of the Hamiltonian matrix with a unitary transformation obtained from the metric matrix of the explicitly antisymmetrized spectral-product basis. A formal proof of convergence is given in the limit of spectral closure to wave functions and energy surfaces obtained employing conventional prior antisymmetrization, but determined without repeated calculations of Hamiltonian matrix elements as integrals over explicitly antisymmetric aggregate basis states. Computational implementations of the theory employ efficient recursive

  20. Systematic, map-scale, comparative structural geology

    SciTech Connect

    Groshong, R.H. Jr.

    1985-01-01

    Interpretation by analogy is the basis of comparative structural geology. A systematic approach to analog selection aids in efficiency and in understanding. The basic interpretive unit for analog selection is the structural family: a map-scale assemblage of genetically related structural forms produced by deformation with approximately constant boundary conditions. A family is specified by the dominant component of its displacement field and by structural levels involved. The differential vertical displacement category includes intrusive and impact structures. The three important basement types are isotropic crystalline, quasisedimentary and metamorphosing. A family is either thin skinned or involves cover plus one of the three basement types. These parameters are arranged into a matrix to produce 20 pigeon holes. Some structures do not fall exactly into one pigeon hole. Other structures link two families; for example, gravity glide links thin-skinned extension and contraction. This system is analogous to end-member rock classifications. Not every example is an end member, but the concept of end members greatly speeds up comparative analysis and clarifies the choice of analogies. Future research will lead to better definition of the key characteristics of certain families, the relationships between families, and the possible existence of additional families.

  1. 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.

  2. Spectral and structural studies of dimethylphenyl betaine hydrate

    NASA Astrophysics Data System (ADS)

    Szafran, M.; Ostrowska, K.; Katrusiak, A.; Dega-Szafran, Z.

    2014-07-01

    Hydrates of betaines can be divided into four groups depending on the interactions of their water molecules with the carboxylate group. Dimethylphenyl betaine crystallizes as monohydrate (1), in which water molecules mediate in hydrogen bonds between the carboxylate groups. The water molecules are H-bonded only to one oxygen atom of the dimethylphenyl betaine molecules and link them into a chain via two O(1 W)sbnd H⋯O hydrogen bonds of the lengths 2.779(2) and 2.846(2) Å. The structures of monomer (2) and dimer (4) hydrates in vacuum, and the structure of monomer (3) in an aqueous environment have been optimized by the B3LYP/6-311++G(d,p) approach and the geometrical results have been compared with the X-ray diffraction data of 1. The calculated IR frequencies for the optimized structure have been used for the assignments of FTIR bands, the broad absorption band in the range 3415-3230 cm-1 has been assigned to the O(1w)sbnd H⋯O hydrogen bonds. The correlations between the experimental 1H and 13C NMR chemical shifts (δexp) of 1 in D2O and the magnetic isotropic shielding constants (σcalc) calculated by the GIAO/B3LYP/6-311G++(d,p) approach, using the screening solvation model (COSMO), δexp = a + b σcalc, for optimized molecule 3 in water solution are linear and well reproduce the experimental chemical shifts.

  3. Saturn's system ices: a comparative spectral study by Cassini-VIMS

    NASA Astrophysics Data System (ADS)

    Filacchione, Gianrico; Capaccioni, Fabrizio; Clark, Roger N.; Cuzzi, Jeff N.; Cruikshank, Dale P.; Coradini, Angioletta; Cerroni, Priscilla; Tosi, Federico; Ciarniello, Mauro; Nicholson, Phil D.; McCord, Thomas B.; Brown, Robert H.; Buratti, Bonnie J.; Jaumann, Ralf; Stephan, Katrin

    2010-05-01

    The Visual and Infrared Mapping Spectrometer (VIMS) has observed the entire population of Saturnian icy objects, allowing a comparative analysis of the VIS-NIR spectral properties of the regular satellites (Mimas, Enceladus, Tethys, Dione, Rhea, Hyperion, Iapetus, Phoebe), minor moons (Atlas, Prometheus, Pandora, Janus, Epimetheus, Telesto, Calypso) and main rings (A, B, C and Cassini division). The results we present are derived from the entire dataset available after about 5 years of the Cassini mission, which consists of more than 2000 full-disk observations of the moons as well as several radial mosaics of the ring system. The spectra of Saturn's satellites are characterized by a step red slope in the 0.35-0.55 µm range, which is highly diagnostic of the presence of organic contaminants and darkening agents on icy surfaces; in the 0.55-0.95 µm range the spectra become more flat and featureless. In the IR range the water ice bands at 1.5-2.0-3.0 µm bands are evident everywhere, while the CO2 ice band at 4.26 µm is seen only on the three external satellites Hyperion, Iapetus and Phoebe. Some specific spectrophotometric indicators are chosen to retrieve the macroscopic properties of the ices: I/F continuum levels, 0.35-0.55 and 0.55-0.95 µm spectral slopes, H2O-CO2 ice band depths and band positions. By using these indicators the Saturn's satellites are grouped in distinct classes, noticeably between the almost pure water ice and blue surfaces of Enceladus and Calypso to the organic- and carbon dioxide-rich Hyperion, Iapetus and Phoebe. Hyperion and the leading hemisphere of Iapetus have the reddest VIS slopes of the group. Janus' visible colors are intermediate between these two classes having a slightly positive VIS spectral slope, while Epimetheus is more neutral and similar to Iapetus' bright terrains (trailing hemisphere), Mimas and Tethys. The two F ring's shepherd moons, Prometheus and Pandora, have similarities with Atlas, while Calypso and Telesto

  4. Comparing anisotropic displacement parameters in protein structures.

    PubMed

    Merritt, E A

    1999-12-01

    The increasingly widespread use of synchrotron-radiation sources and cryo-preparation of samples in macromolecular crystallography has led to a dramatic increase in the number of macromolecular structures determined at atomic or near-atomic resolution. This permits expansion of the structural model to include anisotropic displacement parameters U(ij) for individual atoms. In order to explore the physical significance of these parameters in protein structures, it is useful to be able to compare quantitatively the electron-density distribution described by the refined U(ij) values associated with corresponding crystallographically independent atoms. This paper presents the derivation of an easily calculated correlation coefficient in real space between two atoms modeled with anisotropic displacement parameters. This measure is used to investigate the degree of similarity between chemically equivalent but crystallographically independent atoms in the set of protein structural models currently available from the Protein Data Bank.

  5. 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

  6. Structural templates for comparative protein docking.

    PubMed

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

    2015-09-01

    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, nonredundant library of templates containing 4950 full structures of binary complexes and 5936 protein-protein interfaces extracted from the full structures at 12 Å 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.

  7. 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

  8. Customized spectral band analysis compared with conventional Fourier analysis of heart rate variability in neonates.

    PubMed

    de Beer, N A M; Andriessen, P; Berendsen, R C M; Oei, S G; Wijn, P F F; Oetomo, S Bambang

    2004-12-01

    A customized filtering technique is introduced and compared with fast Fourier transformation (FFT) for analyzing heart rate variability (HRV) in neonates from short-term recordings. FFT is classically the most commonly used spectral technique to investigate cardiovascular fluctuations. FFT requires stability of the physiological signal within a 300 s time window that is usually analyzed in adults. Preterm infants, however, show characteristics of rapidly fluctuating heart rate and blood pressure due to an immature autonomic regulation, resulting in non-stationarity of these signals. Therefore neonatal studies use (half-overlapping or moving) windows of 64 s length within a recording time of 2-5 min. The proposed filtering technique performs a filtering operation in the frequency range of interest before calculating the spectrum, which allows it to perform an analysis of shorter periods of only 42 s. The frequency bands of interest are 0.04-0.15 Hz (low frequency, LF) and 0.4-1.5 Hz (high frequency, HF). Although conventional FFT analysis as well as the proposed alternative technique result in errors in the estimation of LF power, due to spectral leakage from the very low frequencies, FFT analysis is more sensitive to this effect. The response times show comparable behavior for both the techniques. Applying both the methods to heart rate data obtained from a neonate before and after atropine administration (inducing a wide range of HRV), shows a very significant correlation between the two methods in estimating LF and HF power. We conclude that a customized filtering technique might be beneficial for analyzing HRV in neonates because it reduces the necessary time window for signal stability.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. Characterization of structure and properties of bone by spectral measure method.

    PubMed

    Cherkaev, Elena; Bonifasi-Lista, Carlos

    2011-01-11

    Novel mathematical method called spectral measure method (SMM) is developed for characterization of bone structure and indirect estimation of bone properties. The spectral measure method is based on an inverse homogenization technique which allows to derive information about the structure of composite material from measured effective electric or viscoelastic properties. The mechanical properties and ability to withstand fracture depend on the structural organization of bone as a hierarchical composite. Information about the bone structural parameters is contained in the spectral measure in the Stieltjes integral representation of the effective properties. The method is based on constructing the spectral measure either by calculating it directly from micro-CT images or using measurements of electric or viscoelastic properties over a frequency range. In the present paper, we generalize the Stieltjes representation to the viscoelastic case and show how bone microstructure, in particular, bone volume or porosity, can be characterized by the spectral function calculated using measurements of complex permittivity or viscoelastic modulus. For validation purposes, we numerically simulated measured data using micro-CT images of cancellous bone. Recovered values of bone porosity are in excellent agreement with true porosity estimated from the micro-CT images. We also discuss another application of this method, which allows to estimate properties difficult to measure directly. The spectral measure method based on the derived Stieltjes representation for viscoelastic composites, has a potential for non-invasive characterization of bone structure using electric or mechanical measurements. The method is applicable to sea ice, porous rock, and other composite materials.

  14. Vibrational Spectral/structural Investigation of Several Phases Associated with the Yttrium-Barium - System

    NASA Astrophysics Data System (ADS)

    Guo, Yanhua Maria

    1990-01-01

    This Ph.D. thesis study has involved the investigation of both the structural effects of fluoridation of YBa _2Cu_3O_ {7-y} (1:2:3) materials, and the vibrational spectra/structure relations for phases such as Y _2BaCuO_5 (2:1:1) and YBa_4Cu_2O _{y} (1:4:2) in the Y-Ba -Cu-O system. In the first part of this investigation, Raman spectra have been measured and structurally interpreted for YBa_2Cu_3O _{7-y} (1:2:3) treated by different types of fluorine additions, including both initially doping appropriate fluorides into the starting materials to be fired, and NF_3 treatment of the pure superconductor oxide. Analysis of both x-ray diffraction and low-temperature inductance data indicated that phase impurities were generated during the former processes. However, NF_3 treatment of the pure 1:2:3 oxide samples generated no new crystalline phases, but caused substitution or addition of F atoms at O sites in the oxide phase. In the second part of this investigation, FT-IR spectra (both middle - and far-IR) and Raman spectra (both macro- and micro-Raman spectra along with polarization data) have been measured for non-superconducting compounds Y_2BaCuO _5 (2:1:1) and YBa_4 Cu_2O_{y } (1:4:2) in the Y-Ba-Cu-O system. Factor group analysis and normal-coordinate analysis calculations concerning the force constants, Wavenumbers and the nature of the first order vibration modes have been performed for these compounds using a computer. The predicted spectral results are in good agreement with the experimentally observed FT-IR and Raman spectral data. The resulting force constants are compared for the different phases on the basis of structure.

  15. Inferring upper-mantle structure by full waveform tomography with the spectral element method

    NASA Astrophysics Data System (ADS)

    Lekić, V.; Romanowicz, B.

    2011-05-01

    Mapping the elastic and anelastic structure of the Earth's mantle is crucial for understanding the temperature, composition and dynamics of our planet. In the past quarter century, global tomography based on ray theory and first-order perturbation methods has imaged long-wavelength elastic velocity heterogeneities of the Earth's mantle. However, the approximate techniques upon which global tomographers have traditionally relied become inadequate when dealing with crustal structure, as well as short-wavelength or large amplitude mantle heterogeneity. The spectral element method, on the other hand, permits accurate calculation of wave propagation through highly heterogeneous structures, and is computationally economical when coupled with a normal mode solution and applied to a restricted region of the Earth such as the upper mantle (SEM). Importantly, SEM allows a dramatic improvement in accounting for the effects of crustal structure. Here, we develop and apply a new hybrid method of tomography, which allows us to leverage the accuracy of SEM to model fundamental and higher-mode long period (>60 s) waveforms. We then present the first global model of upper-mantle velocity and radial anisotropy developed using SEM. Our model, SEMum, confirms that the long-wavelength mantle structure imaged using approximate semi-analytic techniques is robust and representative of the Earth's true structure. Furthermore, it reveals structures in the upper mantle that were not clearly seen in previous global tomographic models. We show that SEMum favourably compares to and rivals the resolving power of continental-scale studies. This new hybrid approach to tomography can be applied to a larger and higher-frequency data set in order to gain new insights into the structure of the lower mantle and more robustly map seismic structure at the regional and smaller scales.

  16. 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.

  17. VLT FORS2 comparative transmission spectral survey of clear and cloudy exoplanet atmospheres

    NASA Astrophysics Data System (ADS)

    Nikolov, Nikolay; Sing, David; Gibson, Neale; Evans, Thomas; Barstow, Joanna Katy; Kataria, Tiffany; Wilson, Paul A.

    2016-10-01

    Transmission spectroscopy is a key to unlocking the secrets of close-in exoplanet atmospheres. Observations have started to unveil a vast diversity of irradiated giant planet atmospheres with clouds and hazes playing a definitive role across the entire mass and temperature regime. We have initiated a ground-based, multi-object transmission spectroscopy of a hand full of hot Jupiters, covering the wavelength range 360-850nm using the recently upgraded FOcal Reducer and Spectrograph (FORS2) mounted on the Very Large Telescope (VLT) at the European Southern Observatory (ESO). These targets were selected for comparative follow-up as their transmission spectra showed evidence for alkali metal absorption, based on the results of Hubble Space Telescope (HST) observations. This talk will discuss the first results from the programme, demonstrating excellent agreement between the transmission spectra measured from VLT and HST and further reinforce the findings of clear, cloudy and hazy atmospheres. More details will be discussed on the narrow alkali features obtained with FORS2 at higher resolution, revealing its high potential in securing optical transmission spectra. These FORS2 observations are the first ground-based detections of clear, cloudy and hazy hot-Jupiter atmosphere with a simultaneous detections of Na, K, and H2 Rayleigh scattering. Our program demonstrates the large potential of the instrument for optical transmission spectroscopy, capable of obtaining HST-quality light curves from the ground. Compared to HST, the larger aperture of VLT will allow for fainter targets to be observed and higher spectral resolution, which can greatly aid comparative exoplanet studies. This is important for further exploring the diversity of exoplanet atmospheres and is particularly complementary to the near- and mid-IR regime, to be covered by the upcoming James-Webb Space Telescope (JWST) and is readily applicable to less massive planets down to super-Earths.

  18. Interactions of praseodymium and neodymium with nucleosides and nucleotides: absorption difference and comparative absorption spectral study.

    PubMed

    Misra, S N; Anjaiah, K; Joseph, G; Abdi, S H

    1992-02-01

    The interactions of praseodymium(III) and neodymium(III) with nucleosides and nucleotides have been studied in different stoichiometry in water and water-DMF mixtures by employing absorption difference and comparative absorption spectrophotometry. The 4f-4f bands were analysed by linear curve analysis followed by gaussian curve analysis, and various spectral parameters were computed, using partial and multiple regression method. The magnitude of changes in both energy interaction and intensity were used to explore the degree of outer and inner sphere coordination, incidence of covalency and the extent of metal 4f-orbital involvement in chemical bonding. Crystalline complexes of the type [Ln(nucleotide)2(H2O)2]- (where nucleotide--GMP or IMP) were characterized by IR, 1H NMR, 31P NMR data. These studies indicated that the binding of the nucleotide is through phosphate oxygen in a bidentate manner and the complexes undergo substantial ionisation in aqueous medium, thereby supporting the observed weak 4f-4f bands and lower values for nephelauxetic effect (1-beta), bonding (b) and covalency (delta) parameters derived from coulombic and spin orbit interaction parameters.

  19. 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.

  20. 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.

  1. 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.

  2. 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…

  3. 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.

  4. 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.

  5. 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

    2014-06-27

    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.

  6. 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

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. Spectral and structural characterization of 2-(fluorophenylamino)- and 2-(nitrophenylamino)-1,4-naphthoquinone derivatives

    NASA Astrophysics Data System (ADS)

    Leyva, Elisa; Schmidtke Sobeck, Sarah J.; Loredo-Carrillo, Silvia E.; Magaldi-Lara, Diego A.

    2014-06-01

    Naphthoquinone amino derivatives exhibit interesting physicochemical properties and are of interest for potential medicinal purposes. The preparation of novel 2-(nitrophenylamino)-1,4-naphthoquinones derivatives was achieved by reaction of nitroanilines with 1,4-naphthoquinone with a catalytic amount of FeCl3 or by direct nitration of 2-(phenylamino)-1,4-naphthoquinone (PAN). Structural and photophysical properties of a series of NO2PANs and FPANs derivatives are examined using computational and spectroscopic methods. Absorbance and emission spectra are measured in a range of solvent environments to examine the impact of solvent-solute interactions. Additionally quantum calculations are used to evaluate the electronic nature of the spectral transitions and compare structures of the different PAN derivatives. The lowest energy electronic transitions have charge transfer character, and show the most sensitivity to solvent and substituents. Higher energy π-π* transitions are relatively insensitive to both factors. Computational predictions are in good agreement with the experimental spectra, and provide molecular-level insight variations amongst the different aniline-substituents.

  13. 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

  14. 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.

  15. Two cycloalkanespiro-5-(2-thiohydantoins): Synthesis, spectral and structural characterization

    NASA Astrophysics Data System (ADS)

    Ahmedova, Anife; Pavlović, Gordana; Marinov, Marin; Stoyanov, Neyko; Šišak, Dubravka; Mitewa, Mariana

    2009-12-01

    The presented study deals with the structural and spectral properties of two derivatives of 2-thiohydantoin employing experimental and theoretical methods. The crystal structures of two novel cycloalkanespiro-5-(2-thiohydantoins) are described and compared with the available data on their dithio- and dioxo-analogues. For cyclopentanespiro-5-(2-thiohydantoin) - compound 1, two independent molecules are present in the asymmetric unit in contrast to its dithio-analogue. Cyclohexanespiro-5-(2-thiohydantoin) - compound 2, crystallizes as a monohydrate similarly to the dioxo-analogue. The cyclopentane rings in 1 adopt envelope conformation, while the cyclohexane ring in 2 adopts chair conformation. Although that the molecules of 1 and 2 possess same proton donor and acceptor groups, the presence of the crystallization water in 2 leads to different hydrogen bonding types and patterns. In compound 1 N sbnd H⋯O and N sbnd H⋯S intermolecular hydrogen bonds are formed, while the intermolecular hydrogen bonds in compound 2 are of O sbnd H⋯O, O sbnd H⋯N and N sbnd H⋯S types. The performance of quantum chemical methods, HF and DFT, to predict the molecular structure of the studied compounds, 1 and 2, and their dithio- and dioxo-analogues is assessed in comparison with available crystallographic data. Detailed analyses of the vibrational frequencies and the 13C NMR shifts are performed with regard to the effect of the sulphur atom on the structural and spectroscopic properties of the studied hydantoin derivatives.

  16. Efficient global wave propagation adapted to 3-D structural complexity: a pseudo-spectral/spectral-element approach

    NASA Astrophysics Data System (ADS)

    Leng, Kuangdai; Nissen-Meyer, Tarje; van Driel, Martin

    2016-09-01

    We present a new, computationally efficient numerical method to simulate global seismic wave propagation in realistic 3-D Earth models. We characterize the azimuthal dependence of 3-D wavefields in terms of Fourier series, such that the 3-D equations of motion reduce to an algebraic system of coupled 2-D meridian equations, which is then solved by a 2-D spectral element method (SEM). Computational efficiency of such a hybrid method stems from lateral smoothness of 3-D Earth models and axial singularity of seismic point sources, which jointly confine the Fourier modes of wavefields to a few lower orders. We show novel benchmarks for global wave solutions in 3-D structures between our method and an independent, fully discretized 3-D SEM with remarkable agreement. Performance comparisons are carried out on three state-of-the-art tomography models, with seismic period ranging from 34s down to 11s. It turns out that our method has run up to two orders of magnitude faster than the 3-D SEM, featured by a computational advantage expanding with seismic frequency.

  17. Extraction of Latent Dynamical Structure from Time-Series Spectral Data

    NASA Astrophysics Data System (ADS)

    Murata, Shin; Nagata, Kenji; Uemura, Makoto; Okada, Masato

    2016-10-01

    The estimation of latent dynamics from time-series data is an important problem in a broad range of fields. In this research, we focused on time-series spectral data, which are obtained in planetary science, condensed matter science, and many other fields, and their latent dynamics. Time-series spectral data have a multiple-peak structure and the center, width, and amplitude of each peak reflect the nature of the subject. Here, we propose a method to estimate the parameters of peaks, the parameters of their latent dynamics, the number of peaks, and the order of the model by using Bayesian inference.

  18. Spectral-Statistical Approach for Revealing Latent Regular Structures in DNA Sequence.

    PubMed

    Chaley, Maria; Kutyrkin, Vladimir

    2016-01-01

    Methods of the spectral-statistical approach (2S-approach) for revealing latent periodicity in DNA sequences are described. The results of data analysis in the HeteroGenome database which collects the sequences similar to approximate tandem repeats in the genomes of model organisms are adduced. In consequence of further developing of the spectral-statistical approach, the techniques for recognizing latent profile periodicity are considered. These techniques are basing on extension of the notion of approximate tandem repeat. Examples of correlation of latent profile periodicity revealed in the CDSs with structural-functional properties in the proteins are given.

  19. 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.,…

  20. Ion Spectral Structures Observed by the Van Allen Probes and Cluster

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    During the last decades several missions have recorded the presence of dynamic spectral features of energetic ions in the inner magnetosphere. Previous studies have revealed single "nose-like" structures occurring alone and simultaneous nose-like structures (up to three). In this study we also include signatures of new types of ion structure, namely "trunk-like" and "tusk-like" structures. All the 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. Multi-spacecraft analysis of these structures is important to understand their spatial distribution and temporal evolution. Mass spectrometers onboard Cluster (in a polar orbit) and the Van Allen Probes (in an equatorial orbit) measure 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 the ion structures, using >1-year measurements from the two missions during the Van Allen Probes era. The results provide important details about the spatial distribution (dependence on geocentric distance and magnetic local time), spectral features of the structures (e.g., characteristic energy and differences among species), and geomagnetic and solar wind conditions under which these structures occur.

  1. 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

  2. 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)

  3. 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…

  4. 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.

  5. 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)

  6. 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'…

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. Comparative evaluation of label-free SINQ normalized spectral index quantitation in the central proteomics facilities pipeline.

    PubMed

    Trudgian, David C; Ridlova, Gabriela; Fischer, Roman; Mackeen, Mukram M; Ternette, Nicola; Acuto, Oreste; Kessler, Benedikt M; Thomas, Benjamin

    2011-07-01

    Normalized spectral index quantification was recently presented as an accurate method of label-free quantitation, which improved spectral counting by incorporating the intensities of peptide MS/MS fragment ions into the calculation of protein abundance. We present SINQ, a tool implementing this method within the framework of existing analysis software, our freely available central proteomics facilities pipeline (CPFP). We demonstrate, using data sets of protein standards acquired on a variety of mass spectrometers, that SINQ can rapidly provide useful estimates of the absolute quantity of proteins present in a medium-complexity sample. In addition, relative quantitation of standard proteins spiked into a complex lysate background and run without pre-fractionation produces accurate results at amounts above 1 fmol on column. We compare quantitation performance to various precursor intensity- and identification-based methods, including the normalized spectral abundance factor (NSAF), exponentially modified protein abundance index (emPAI), MaxQuant, and Progenesis LC-MS. We anticipate that the SINQ tool will be a useful asset for core facilities and individual laboratories that wish to produce quantitative MS data, but lack the necessary manpower to routinely support more complicated software workflows. SINQ is freely available to obtain and use as part of the central proteomics facilities pipeline, which is released under an open-source license.

  16. Spectral structure of laser light scattering revisited: bandwidths of nonresonant scattering lidars.

    PubMed

    She, C Y

    2001-09-20

    It is well known that scattering lidars, i.e., Mie, aerosol-wind, Rayleigh, high-spectral-resolution, molecular-wind, rotational Raman, and vibrational Raman lidars, are workhorses for probing atmospheric properties, including the backscatter ratio, aerosol extinction coefficient, temperature, pressure, density, and winds. The spectral structure of molecular scattering (strength and bandwidth) and its constituent spectra associated with Rayleigh and vibrational Raman scattering are reviewed. Revisiting the correct name by distinguishing Cabannes scattering from Rayleigh scattering, and sharpening the definition of each scattering component in the Rayleigh scattering spectrum, the review allows a systematic, logical, and useful comparison in strength and bandwidth between each scattering component and in receiver bandwidths (for both nighttime and daytime operation) between the various scattering lidars for atmospheric sensing. PMID:18360530

  17. 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)

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. The use of antioptimization to compare alternative structural models

    NASA Technical Reports Server (NTRS)

    Gangadharan, S. N.; Nikolaidis, E.; Lee, K.; Haftka, R. T.

    1993-01-01

    Structural models are usually tested by comparing their response with that of a reference structure (an actual structure or a more refined model) to a limited number of arbitrary loads. This test is not always reliable because the loads are arbitrary. An antioptimization-based method is proposed to test structural models. This method compares a structural model with a reference model or an actual structure under the worst loading case that maximizes the error in the model. Specifically, the method identifies the loading case that maximizes the difference between the responses of two models of the same structure using optimization. This method can be used to design experiments in order to validate a structural model. It can also be applied to identify damage in a structure by determining the load that maximizes the difference in the behavior of the damaged and the intact structure. The proposed method is illustrated by applying it to a plate and an automotive structure.

  4. 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.

  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. 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

  7. Evolution and physics in comparative protein structure modeling.

    PubMed

    Fiser, András; Feig, Michael; Brooks, Charles L; Sali, Andrej

    2002-06-01

    From a physical perspective, the native structure of a protein is a consequence of physical forces acting on the protein and solvent atoms during the folding process. From a biological perspective, the native structure of proteins is a result of evolution over millions of years. Correspondingly, there are two types of protein structure prediction methods, de novo prediction and comparative modeling. We review comparative protein structure modeling and discuss the incorporation of physical considerations into the modeling process. A good starting point for achieving this aim is provided by comparative modeling by satisfaction of spatial restraints. Incorporation of physical considerations is illustrated by an inclusion of solvation effects into the modeling of loops.

  8. 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

  9. 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.

  10. 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.

  11. 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.

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

    PubMed

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

    2014-05-21

    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 (1)H and (13)C 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.

  13. 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

  14. High efficiency structured EUV multilayer mirror for spectral filtering of long wavelengths.

    PubMed

    Huang, Qiushi; de Boer, Meint; Barreaux, Jonathan; van der Meer, Robert; Louis, Eric; Bijkerk, Fred

    2014-08-11

    High spectral purity at longer wavelength side is demanded in many extreme ultraviolet (EUV) and soft X-ray (together also referred to as XUV) optical systems. It is usually obtained at the expense of a high loss of XUV efficiency. We proposed and developed a new method based on a periodic, tapered structure integrated with an EUV multilayer. The longer wavelength radiation is scattered/diffracted away by the tapered multilayer structure while the EUV light is reflected. The first proof-of-principle showed a broadband suppression from λ = 100-400 nm with an average factor of 14. Moreover, a high EUV reflectance of 64.7% was achieved, which corresponds to 94% of the efficiency of a regular EUV multilayer mirror. PMID:25321021

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. Structure-preserving spectral element method in attenuating seismic wave modeling

    NASA Astrophysics Data System (ADS)

    Cai, Wenjun; Zhang, Huai

    2016-04-01

    This work describes the extension of the conformal symplectic method to solve the damped acoustic wave equation and the elastic wave equations in the framework of the spectral element method. The conformal symplectic method is a variation of conventional symplectic methods to treat non-conservative time evolution problems which has superior behaviors in long-time stability and dissipation preservation. To construct the conformal symplectic method, we first reformulate the damped acoustic wave equation and the elastic wave equations in their equivalent conformal multi-symplectic structures, which naturally reveal the intrinsic properties of the original systems, especially, the dissipation laws. We thereafter separate each structures into a conservative Hamiltonian system and a purely dissipative ordinary differential equation system. Based on the splitting methodology, we solve the two subsystems respectively. The dissipative one is cheaply solved by its analytic solution. While for the conservative system, we combine a fourth-order symplectic Nyström method in time and the spectral element method in space to cover the circumstances in realistic geological structures involving complex free-surface topography. The Strang composition method is adopted thereby to concatenate the corresponding two parts of solutions and generate the completed numerical scheme, which is conformal symplectic and can therefore guarantee the numerical stability and dissipation preservation after a large time modeling. Additionally, a relative larger Courant number than that of the traditional Newmark scheme is found in the numerical experiments in conjunction with a spatial sampling of approximately 5 points per wavelength. A benchmark test for the damped acoustic wave equation validates the effectiveness of our proposed method in precisely capturing dissipation rate. The classical Lamb problem is used to demonstrate the ability of modeling Rayleigh-wave propagation. More comprehensive

  1. 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.

  2. 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

  3. Molecular structure of methyldifluoroisocyanato silane: a combined microwave spectral and theoretical study.

    PubMed

    Guirgis, Gamil A; Overby, Jason S; Palmer, Michael H; Peebles, Rebecca A; Peebles, Sean A; Elmuti, Lena F; Obenchain, Daniel A; Pate, Brooks H; Seifert, Nathan A

    2012-08-01

    The structure of methyldifluoroisocyanato silane, MeF2SiNCO (2), has been studied by molecular rotational spectroscopy. The rotational spectrum has a complicated structure from (14)N nuclear quadrupole coupling and internal rotation of the methyl group. Cavity Fourier-transform microwave spectroscopy measurements were important for providing high spectral resolution to analyze the quadrupole and internal rotation fine structure. Broadband chirped-pulse Fourier-transform microwave spectroscopy was used to achieve high measurement sensitivity making it possible to observe the lower abundance C, N, O, and Si isotopologues in natural abundance for structure determination. Analysis of the microwave spectrum of the most abundant isotopomer of MeF2SiNCO (2) yields the rotational constants: A = 3827.347(7), B = 1264.5067(14), and C = 1240.6182(11) MHz. The spectrum has been analyzed in the I(r) representation for Cs symmetry, with inclusion of the 3-fold rotor (V3 = 446(50) cm(-1)). A partial substitution structure was obtained for the C, Si, N, and O atoms. The analysis was assisted by calculations of the equilibrium structure, using a 6-311++G (3df, 3pd) basis set, with calculations at each of the B3LYP, MP2, and CCSD(T) levels. The calculated and experimental rotational constants are only consistent with a trans-orientation at each of the HCSiN, CSiNC, and SiNCO centers; there is relatively close agreement between the experimental and the theoretical structures, especially at the CCSD(T) level. In addition, the observed low value for the (14)N quadrupole coupling term (χbb - χcc) implies a wide SiNC angle, which is consistent with the calculated values: 165.3° (B3LYP), 157.6° (MP2), and 157.4° (CCSD(T)). The skeletal bending potential is discussed.

  4. Optimal design of a spectral readout type planar waveguide-mode sensor with a monolithic structure.

    PubMed

    Wang, Xiaomin; Fujimaki, Makoto; Kato, Takafumi; Nomura, Ken-Ichi; Awazu, Koichi; Ohki, Yoshimichi

    2011-10-10

    Optical planar waveguide-mode sensor is a promising candidate for highly sensitive biosensing techniques in fields such as protein adsorption, receptor-ligand interaction and surface bacteria adhesion. To make the waveguide-mode sensor system more realistic, a spectral readout type waveguide sensor is proposed to take advantage of its high speed, compactness and low cost. Based on our previously proposed monolithic waveguide-mode sensor composed of a SiO2 waveguide layer and a single crystalline Si layer [1], the mechanism for achieving high sensitivity is revealed by numerical simulations. The optimal achievable sensitivities for a series of waveguide structures are summarized in a contour map, and they are found to be better than those of previously reported angle-scan type waveguide sensors.

  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. 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.

  7. 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.

  8. 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.

  9. 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.

  10. [Study on the influence of mineralizer on the structures and spectral properties of calcium aluminates].

    PubMed

    Zheng, Huai-Li; Liu, Jun-Yu; Li, Lin-Tao; Li, Fang

    2009-11-01

    The present paper investigated the effect of mineralizer on the structure and properties of calcium aluminates formation. Calcium aluminates powder was synthesized under high temperature calcination by mixing bauxite, limestone and a certain amount of mineralizer. The product structure, compositional information and spectral properties were carefully characterized by XRD, IR and DTA-TG, and the mineralization mechanism of mineralizer was studied during the process of calcium aluminates preparation. The results showed that calcium aluminates powder could be obtained under lower temperature calcination after adding mineralizer to the raw materials. The main products of the reaction were CaAl10 O18 and CaAl2 Si2 O8 without mineralizer, however, the main products of the reaction were CaAl3 BO7 and Ca3 Al10 O18 with mineralizer, in which Al2 O3s could be extracted easily, while CaAl2 Si2 O8 was reduced greatly in which Al2 O3 could not be extracted easily. At the same time, it is easy for calcspar to decompose after adding mineralizer. It is favorable to Al-Si bond break and Al stripping from bauxite. These facts could improve the extraction rate of Al2 O3 from raw materials. Also, in the case of adding mineralizer to the raw mixes, the crystal structure and composition are changed, which is beneficial to reducing calcination temperature.

  11. Structure-Function relationships using the Cirrus Spectral Domain Optical Coherence Tomograph and Standard Automated Perimetry

    PubMed Central

    Leite, Mauro T.; Zangwill, Linda M.; Weinreb, Robert N.; Rao, Harsha L.; Alencar, Luciana M.; Medeiros, Felipe A.

    2012-01-01

    Purpose To evaluate the relationship between glaucomatous structural damage assessed by the Cirrus Spectral Domain OCT (SDOCT) and functional loss as measured by standard automated perimetry (SAP). Methods Four hundred twenty two eyes (78 healthy, 210 suspects, 134 glaucomatous) of 250 patients were recruited from the longitudinal Diagnostic Innovations in Glaucoma Study (DIGS) and from the African Descent and Glaucoma Evaluation Study (ADAGES). All eyes underwent testing with the Cirrus SDOCT and SAP within a 6-month period. The relationship between parapapillary retinal nerve fiber layer thickness (RNFL) sectors and corresponding topographic SAP locations was evaluated using locally weighted scatterplot smoothing (LOWESS) and regression analysis. SAP sensitivity values were evaluated using both linear as well as logarithmic scales. We also tested the fit of a model (Hood) for structure-function relationship in glaucoma. Results Structure was significantly related to function for all but the nasal thickness sector. The relationship was strongest for superotemporal RNFL thickness and inferonasal sensitivity (R2 = 0.314, P<0.001). The Hood model fitted the data relatively well with 88% of the eyes inside the 95% confidence interval predicted by the model. Conclusion RNFL thinning measured by the Cirrus SDOCT was associated with correspondent visual field loss in glaucoma. PMID:21952500

  12. Inferring the elastic structure of the Earth's mantle using the spectral element method

    NASA Astrophysics Data System (ADS)

    Lekic, Vedran

    Mapping the elastic and anelastic structure of the Earth's mantle is crucial for understanding the temperature, composition and dynamics of our planet. Extracting the information contained in seismic waveforms is the key to constraining the elastic and anelastic structure within the Earth, and is the goal of our work. In the past quarter century, global tomography based on ray theory and first-order perturbation methods has imaged long-wavelength velocity heterogeneities of the Earth's mantle. However, the approximate techniques upon which global tomographers have traditionally relied become inadequate when dealing with crustal structure, as well as short-wavelength or large amplitude mantle heterogeneity. The spectral element method, on the other hand, permits accurate calculation of wave propagation through highly heterogeneous structures, and is computationally economical when coupled with a normal mode solution and applied to a restricted region of the earth such as the upper mantle (SEM: Capdeville et al., 2003). Importantly, SEM allows a dramatic improvement in accounting for the effects of crustal structure. Here, we develop and apply a new hybrid method of tomography, which allows us to leverage the accuracy of SEM to model fundamental and high-mode long period (>60s) waveforms. We then present the first global model of upper mantle velocity and radial anisotropy developed using SEM. Our model, SEMum, confirms that the long-wavelength mantle structure imaged using approximate semi-analytic techniques is robust and representative of the Earth's true structure. Furthermore, it reveals structures in the upper mantle that were not clearly seen in previous global tomographic models, providing new constraints on the temperature, composition as well as flow in the mantle. We show that applying a clustering analysis to the absolute shear wave-speed profiles offers a powerful new way of exploring the relationship between surface expressions of tectonics and their

  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. Application of Video Spectral Comparator (absorption spectra) for establishing the chronological order of intersecting printed strokes and writing pen strokes.

    PubMed

    Kaur, Ridamjeet; Saini, Komal; Sood, N C

    2013-06-01

    The sequence of intersecting strokes of laser printers (black, blue, red and green) and typewriter ink (black) with the strokes of gel pen ink, ballpoint pen ink and fountain pen ink (black, blue, red and green) has been determined by studying their absorption spectra. The absorption spectra have been generated for each of the two pure inks (i.e. A and B) and points of their intersections (i.e. A over B and B over A) by using Video Spectral Comparator (VSC-2000-HR). The study was carried out with an assumption that the peak characteristics of spectra from the point of intersection should correspond to the peak characteristics of pure ink which was executed later. It was observed that the absorption spectrum of intersection corresponds with either the laser printer or the typewriter ink stroke, whether these strokes were executed earlier or later than the writing instrument strokes. As the results obtained from the study were negative, the FDEs are advised against the practice of this technique in the examination of the sequence of intersecting strokes for these specified inks. PMID:23601731

  15. Application of Video Spectral Comparator (absorption spectra) for establishing the chronological order of intersecting printed strokes and writing pen strokes.

    PubMed

    Kaur, Ridamjeet; Saini, Komal; Sood, N C

    2013-06-01

    The sequence of intersecting strokes of laser printers (black, blue, red and green) and typewriter ink (black) with the strokes of gel pen ink, ballpoint pen ink and fountain pen ink (black, blue, red and green) has been determined by studying their absorption spectra. The absorption spectra have been generated for each of the two pure inks (i.e. A and B) and points of their intersections (i.e. A over B and B over A) by using Video Spectral Comparator (VSC-2000-HR). The study was carried out with an assumption that the peak characteristics of spectra from the point of intersection should correspond to the peak characteristics of pure ink which was executed later. It was observed that the absorption spectrum of intersection corresponds with either the laser printer or the typewriter ink stroke, whether these strokes were executed earlier or later than the writing instrument strokes. As the results obtained from the study were negative, the FDEs are advised against the practice of this technique in the examination of the sequence of intersecting strokes for these specified inks.

  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.

    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

  18. 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.

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

    PubMed Central

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

    2015-01-01

    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

  20. On the vertical structure and spectral characteristics of the marine Low-Level Jet

    NASA Astrophysics Data System (ADS)

    Helmis, C. G.; Sgouros, G.; Wang, Q.

    2015-01-01

    The aim of this work is the study of the vertical structure and the spectral characteristics of the marine Low Level Jets (LLJs) which are associated with frontal events. The analyzed data are based on remote sensing (sodar) and in-situ instrumentation measurements, performed during summer 2003, in the frame of the Coupled Boundary Layers Air-Sea Transfer Experiment in Low Winds (CBLAST-Low), at Nantucket Island, MA, U.S.A. The study of the vertical structure of the lower marine Atmospheric Boundary Layer (MABL), during a ten day period, has shown that the first 100 to 200 m, is characterized by strongly stable atmospheric conditions which are modified to slightly stable or almost neutral at higher levels. The frequent development of LLJs was also observed and was associated with frontal events, depending on the meteorological conditions. In order to understand the influence of the different physical processes and to study the vertical distribution of the wind intensity variations at the various time scales of interest, the Hilbert-Huang Transform (HHT) algorithm was applied to the time series of the wind data from the sodar, at different levels. Results are presented and discussed for certain LLJ cases, where the observed LLJs were persistent for several hours or days while the analysis of the wind speed data showed high amplitude variations corresponding to contributions not only from inertial but also from diurnal and meso-scale motions.

  1. 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.

  2. Structure and spectral properties of dinuclear zinc complex containing semicarbazonate ligands

    NASA Astrophysics Data System (ADS)

    Jing-Lin, Wang; Jiao, Feng; Mei-Ping, Xu; Bin-Sheng, Yang

    2011-04-01

    The dinuclear Zn 2+ complex [Zn(HSSC)OAc] 2·2DMF (H 2SSC = salicylaldehyde semicarbazone; HOAc = acetic acid; DMF = N,N-dimethylfomamide) was prepared and structurally characterized by single crystal X-ray. The basic structural unit of the complex is a dinuclear complex [Zn(HSSC)OAc] 2 in which the semicarbazone ligand adopts the phenol-imine form. The deprotonated phenol group forms a one-atom bridge between the two zinc centers, and both of the zinc centers are five-coordinated. The local coordination environment of Zn 2+ can be approximately considered as square pyramidal. UV spectral studies show that the H 2SSC provides strong binding of Zn 2+ in a 1:1 ratio in solution. The conditional binding constant of the complex is lg KZn-L = 12.89 ± 0.76 in 0.05 M Tris-HCl buffer at pH 7.4. The H 2SSC exhibits an enhanced fluorescence effect by the addition of Zn 2+, and affords an excellent selectivity for Zn 2+ under physiological conditions.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. A comparative study of ship hull structures fatigue assessment methods

    NASA Astrophysics Data System (ADS)

    Petinov, Sergei V.; Polezhayeva, Helena A.; Yermolayeva, Natalya S.

    1992-07-01

    Several methods of fatigue assessment in ship hull structures are compared. The analysis is focused on fatigue problems of hull structures concerning: evaluation, the design state of fatigue damage of a structure formulation, and the adequacy of methods and data bases for the purpose of the analyses. To illustrate the discussion, examples of allowable nominal stress at a given fatigue life calculation are presented for bottom frame web slot and for a bottom longitudinal transverse bulkhead bracket connection in the case of a container ship. The low cycle (local strain) method is regarded as the most advantageous at present almost in all practical problems connected to fatigue.

  8. Comparative study of spectral diffuse-only and diffuse-specular radiative transfer models and field-collected data in the LWIR

    NASA Astrophysics Data System (ADS)

    Stoyanov, Dimitar M.; Marciniak, Michael A.; Meola, Joseph

    2015-09-01

    The sensitivity of hyper-spectral remote sensing to the directional reflectance of surfaces was studied using both laboratory and field measurements. Namely, the effects of the specular- and diffuse-reflectance properties of a set of eight samples, ranging from high to low in both total reflectance and specularity, on diffuse-only and diffusespecular radiative transfer models in the long-wave infrared (LWIR, 7-14-μm wavelength) were studied. The samples were measured in the field as a set of eight panels, each in two orientations, with surface normal pointing toward zenith and tipped at 45° from zenith. The field-collected data also included down-welling spectral sky radiance at several angles from zenith to the horizon, ground spectral radiance, panel spectral radiances in both orientations, Infragold® spectral radiances in both orientations near each panel location, and panel temperatures. Laboratory measurements included spectral hemispherical, specular and diffuse directional reflectance (HDR, SDR and DDR) for each sample for several reflectance angles with respect to the surface normal. The diffuse-only radiative transfer model used the HDR data, while the diffuse-specular model used the SDR and DDR data. Both calculated spectral reflected and self-emitted radiances for each panel, using the field-collected sky radiance data to avoid uncertainties associated with atmospheric models. The modeled spectral radiances were then compared to the field-collected values to quantify differences in moving from an HDR-based model to an SDR/DDR model in the LWIR for a variety of surface-reflectance types.

  9. Structures of School Systems Worldwide: A Comparative Study

    ERIC Educational Resources Information Center

    Popov, Nikolay

    2012-01-01

    In the past 20 years I have been examining the structures of school systems worldwide. This ongoing research has been enriched by the findings obtained from the lecture course on Comparative Education I have been delivering to students in the Bachelor and Master's Education Programs at Sofia University, Bulgaria. This paper presents some results…

  10. 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.

  11. 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.

  12. 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

  13. Mesospheric vertical thermal structure and winds on Venus from HHSMT CO spectral-line observations

    NASA Astrophysics Data System (ADS)

    Rengel, Miriam; Hartogh, Paul; Jarchow, Christopher

    2008-08-01

    We report vertical thermal structure and wind velocities in the Venusian mesosphere retrieved from carbon monoxide ( 12CO J=2-1 and 13CO J=2-1) spectral line observations obtained with the Heinrich Hertz Submillimeter Telescope (HHSMT). We observed the mesosphere of Venus from two days after the second Messenger flyby of Venus (on 5 June 2007 at 23:10 UTC) during five days. Day-to-day and day-to-night temperature variations and short-term fluctuations of the mesospheric zonal flow were evident in our data. The extensive layer of warm air detected recently by SPICAV at 90-100 km altitude is also detected in the temperature profiles reported here. These data were part of a coordinated ground-based Venus observational campaign in support of the ESA Venus Express mission. Furthermore, this study attempts to cross-calibrate space- and ground-based observations, to constrain radiative transfer and retrieval algorithms for planetary atmospheres, and to contribute to a more thorough understanding of the global patterns of circulation of the Venusian atmosphere.

  14. Comparing High-latitude Ionospheric and Thermospheric Lagrangian Coherent Structures

    NASA Astrophysics Data System (ADS)

    Wang, N.; Ramirez, U.; Flores, F.; Okic, D.; Datta-Barua, S.

    2015-12-01

    Lagrangian Coherent Structures (LCSs) are invisible boundaries in time varying flow fields that may be subject to mixing and turbulence. The LCS is defined by the local maxima of the finite time Lyapunov exponent (FTLE), a scalar field quantifying the degree of stretching of fluid elements over the flow domain. Although the thermosphere is dominated by neutral wind processes and the ionosphere is governed by plasma electrodynamics, we can compare the LCS in the two modeled flow fields to yield insight into transport and interaction processes in the high-latitude IT system. For obtaining thermospheric LCS, we use the Horizontal Wind Model 2014 (HWM14) [1] at a single altitude to generate the two-dimensional velocity field. The FTLE computation is applied to study the flow field of the neutral wind, and to visualize the forward-time Lagrangian Coherent Structures in the flow domain. The time-varying structures indicate a possible thermospheric LCS ridge in the auroral oval area. The results of a two-day run during a geomagnetically quiet period show that the structures are diurnally quasi-periodic, thus that solar radiation influences the neutral wind flow field. To find the LCS in the high-latitude ionospheric drifts, the Weimer 2001 [2] polar electric potential model and the International Geomagnetic Reference Field 11 [3] are used to compute the ExB drift flow field in ionosphere. As with the neutral winds, the Lagrangian Coherent Structures are obtained by applying the FTLE computation. The relationship between the thermospheric and ionospheric LCS is analyzed by comparing overlapping FTLE maps. Both a publicly available FTLE solver [4] and a custom-built FTLE computation are used and compared for validation [5]. Comparing the modeled IT LCSs on a quiet day with the modeled IT LCSs on a storm day indicates important factors on the structure and time evolution of the LCS.

  15. Assessing forest structure and function from spectral transmittance measurements: a case study in a Mediterranean holm oak forest.

    PubMed

    Serrano, Lydia; Peñuelas, Josep

    2005-01-01

    Annual changes in structural attributes and seasonal dynamics in water content, photosynthetic rate and light-use efficiency (LUE) were assessed by spectral transmittance for 4 years (1999-2003) in six stands of a Mediterranean holm oak forest. Green biomass, total biomass and leaf area index (LAI) were determined. In 1999, seasonal dynamics of net carbon dioxide (CO2) exchange and water content were measured. We recorded photosynthetically active radiation (PAR) transmittance and hyperspectral transmittance in the 400-1100 nm region and derived reflectance-based vegetation indices. Transmittance over the PAR region derived from either ceptometer or spectroradiometer measurements (PART and TPAR, respectively) was related to green and total biomass. Both PART and TPAR were also related to LAI (r=0.79 and r=0.70, respectively, P <0.001) and were appropriate for comparison among stands, whereas subtle changes in LAI within a stand were better assessed by the transmittance amplitude in the red edge region (TRE) (within a stand, r=0.77-0.99, P <0.001). Spectral transmittance-based indices successfully captured physiological processes that occurred on temporal (seasonal) and spatial scales. The transmittance-based water index (TWI) was related to both foliage and canopy water content (r=0.69, P <0.001). Estimates of foliage and canopy water content improved in dense (closed) stands (r=0.84 and r=0.87, respectively, P <0.001) compared with low-density stands. Under non-drought conditions, transmittance-based photochemical reflectance index (TPRI) was related to LUE (r=0.58, P <0.05) and net CO2 exchange (r=0.72, P <0.01), and the combined TPAR x TPRI index greatly improved these relationships (r=0.93 and r=0.84, respectively, P <0.01), indicating that both structural and physiological adjustments modified CO2 fixation capacity in these forest stands. Our novel approach to the study of transmitted radiation provides a tool for estimating structural and functional variables

  16. 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

  17. 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

  18. 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.

  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. The effects of light sources with different spectral structures on ocular axial length in rainbow trout (Oncorhynchus mykiss).

    PubMed

    Timucin, Ozgur Bulent; Arabaci, Muhammed; Cuce, Ferhat; Karatas, Boran; Onalan, Sukru; Yasar, Muhterem; Yildirim, Serkan; Karadag, M Fatih

    2016-10-01

    Every day, we are acquiring more and more clues regarding the effects of different spectral structures (SS) of light on ocular axial length (OAL). As a step towards understanding this association, this study sought to characterise the effects of light sources of different SS on OAL in fish through comparisons with indoor daylight. The experimental design was completely randomised with 4 treatments and 2 replications. Three hundred and fifty two rainbow trout (Oncorhynchus mykiss) were housed in 8 tanks and fed for 71 days. Differences in the mean values of ocular elongation were determined at the end of the experiment. The daylight group was exposed to indoor daylight in the hatchery environment, the red group was exposed to long wavelength light (600-650 nm), the green group was exposed to mid-wavelength light (495-570 nm) and the blue group was exposed to short wavelength light (420-495 nm). The values of the OALs in fish grown under the same light intensity, but with light of different spectral characteristics, demonstrated significant differences (p < 0.05). The mean OAL in the daylight group was determined as 3.64 ± 0.40 mm, as 3.70 ± 0.35 mm in the red group, as 3.53 ± 0.34 mm in the green group and as 3.42 ± 0.29 mm in the blue group. The mean OAL in the blue group was significantly shorter compared to the red (p = 0.003) and the daylight groups (p = 0.02). When compared with the long wavelength light and indoor daylight, the effect of short wavelength light on OAL in fish was observed to be negative. Exposure to light with modified SS of in indoor environments may be effective in stopping ocular elongation. PMID:27593912

  1. The effects of light sources with different spectral structures on ocular axial length in rainbow trout (Oncorhynchus mykiss).

    PubMed

    Timucin, Ozgur Bulent; Arabaci, Muhammed; Cuce, Ferhat; Karatas, Boran; Onalan, Sukru; Yasar, Muhterem; Yildirim, Serkan; Karadag, M Fatih

    2016-10-01

    Every day, we are acquiring more and more clues regarding the effects of different spectral structures (SS) of light on ocular axial length (OAL). As a step towards understanding this association, this study sought to characterise the effects of light sources of different SS on OAL in fish through comparisons with indoor daylight. The experimental design was completely randomised with 4 treatments and 2 replications. Three hundred and fifty two rainbow trout (Oncorhynchus mykiss) were housed in 8 tanks and fed for 71 days. Differences in the mean values of ocular elongation were determined at the end of the experiment. The daylight group was exposed to indoor daylight in the hatchery environment, the red group was exposed to long wavelength light (600-650 nm), the green group was exposed to mid-wavelength light (495-570 nm) and the blue group was exposed to short wavelength light (420-495 nm). The values of the OALs in fish grown under the same light intensity, but with light of different spectral characteristics, demonstrated significant differences (p < 0.05). The mean OAL in the daylight group was determined as 3.64 ± 0.40 mm, as 3.70 ± 0.35 mm in the red group, as 3.53 ± 0.34 mm in the green group and as 3.42 ± 0.29 mm in the blue group. The mean OAL in the blue group was significantly shorter compared to the red (p = 0.003) and the daylight groups (p = 0.02). When compared with the long wavelength light and indoor daylight, the effect of short wavelength light on OAL in fish was observed to be negative. Exposure to light with modified SS of in indoor environments may be effective in stopping ocular elongation.

  2. Characterizing structural and textural subsurface patterns using spectral induced polarization: Effects of saturation

    NASA Astrophysics Data System (ADS)

    Breede, K.; Esser, O.; Zimmermann, E.; Huisman, J. A.; Kemna, A.

    2010-05-01

    Groundwater is a vulnerable resource that is endangered by pollutants and contaminants. Soil is an important protective buffer for groundwater and, therefore, the understanding of flow and transport processes in soils is very important. However, the prediction capabilities of unsaturated flow and transport models in the vadose zone are often limited due to an insufficient knowledge about the structural and textural heterogeneity of the soil. To obtain more information about soil structure, texture and heterogeneity, as well as hydraulic parameters, non-invasive electrical methods may be employed in field-scale studies. To investigate the potential of the approach, a laboratory measurement setup was developed which allows combined electrical and hydraulic measurements. The latter are conducted via a multi-step outflow device. Various pressure steps are applied to a saturated sample and the outflow is recorded. When equilibrium is reached, spectral induced polarization (SIP) measurements are conducted before the next pressure step is applied. The electrical measurements are carried out with a high-accuracy impedance spectrometer. Combined electrical and hydraulic measurements were conducted on packed sand-clay mixtures. The measured resistivity magnitude and phase spectra and their dependence on water content are clearly different for each mixture. For pure sand, the phase values increase with decreasing water content over the entire frequency range and a phase peak is present for low water content. The increasing phase is due to the increasing resistivity and an associated increasing chargeability of the sample. The phase spectrum of a sand-clay mixture with 5 % clay shows the same behaviour like the pure sand; however, the shift of the phase peak to higher frequencies is much stronger. This shift suggests that relaxation time and length become smaller with decreasing water content, which is related to the smaller pores that are active at lower water content. The

  3. Spectral and structural studies of GdCOB and YCOB crystals

    NASA Astrophysics Data System (ADS)

    Lupei, Aurelia; Antic-Fidancev, E.; Aka, Gerard; Vivien, Daniel; Gheorghe, L.; Gheorghe, Cristian

    2004-10-01

    The structural data obtained from of high resolution optical spectroscopic investigations on Nd3+, Eu3+ and Yb3+ ions in rare earth calcium oxoborate crystals RCOB, mainly GdCOB and YCOB, but also EuCOB, are compared with those obtained from other studies such as X-ray diffraction or differential thermal analysis. The dependence of non-equivalent center intensities and on R3+ (dopants) ionic radii is in qualitative accord with X-ray diffraction data. The glassy like behavior of 4F3/2 Nd3+ emission under selective excitation, as well as the shift of one line of 5Do --> 7F1 Eu3+ emission are explained in terms of cationic structural disorder of RCOB crystals.

  4. 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.

  5. 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.

  6. Comparative population genetic structures and local adaptation of two mutualists.

    PubMed

    Anderson, Bruce; Olivieri, Isabelle; Lourmas, Mathieu; Stewart, Barbara A

    2004-08-01

    Similar patterns of dispersal and gene flow between closely associated organisms may promote local adaptation and coevolutionary processes. We compare the genetic structures of the two species of a plant genus (Roridula gorgonias and R. dentata) and their respective obligately associated hemipteran mutualists (Pameridea roridulae and P. marlothi) using allozymes. In addition, we determine whether genetic structure is related to differences in host choice by Pameridea. Allozyme variation was found to be very structured among plant populations but less so among hemipteran populations. Strong genetic structuring among hemipteran populations was only evident when large distances isolated the plant populations on which they live. Although genetic distances among plant populations were correlated with genetic distances among hemipteran populations, genetic distances of both plants and hemipterans were better correlated with geographic distance. Because Roridula and Pameridea have different scales of gene flow, adaptation at the local population level is unlikely. However, the restricted gene flow of both plants and hemipterans could enable adaptation to occur at a regional level. In choice experiments, the hemipteran (Pameridea) has a strong preference for its carnivorous host plant (Roridula) above unrelated host plants. Pameridea also prefers its host species to its closely related sister species. Specialization at the specific level is likely to reinforce cospeciation processes in this mutualism. However, Pameridea does not exhibit intraspecific preferences toward plants from their natal populations above plants from isolated, non-natal populations. PMID:15446426

  7. 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.

  8. 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

  9. Comparative population genetic structures and local adaptation of two mutualists.

    PubMed

    Anderson, Bruce; Olivieri, Isabelle; Lourmas, Mathieu; Stewart, Barbara A

    2004-08-01

    Similar patterns of dispersal and gene flow between closely associated organisms may promote local adaptation and coevolutionary processes. We compare the genetic structures of the two species of a plant genus (Roridula gorgonias and R. dentata) and their respective obligately associated hemipteran mutualists (Pameridea roridulae and P. marlothi) using allozymes. In addition, we determine whether genetic structure is related to differences in host choice by Pameridea. Allozyme variation was found to be very structured among plant populations but less so among hemipteran populations. Strong genetic structuring among hemipteran populations was only evident when large distances isolated the plant populations on which they live. Although genetic distances among plant populations were correlated with genetic distances among hemipteran populations, genetic distances of both plants and hemipterans were better correlated with geographic distance. Because Roridula and Pameridea have different scales of gene flow, adaptation at the local population level is unlikely. However, the restricted gene flow of both plants and hemipterans could enable adaptation to occur at a regional level. In choice experiments, the hemipteran (Pameridea) has a strong preference for its carnivorous host plant (Roridula) above unrelated host plants. Pameridea also prefers its host species to its closely related sister species. Specialization at the specific level is likely to reinforce cospeciation processes in this mutualism. However, Pameridea does not exhibit intraspecific preferences toward plants from their natal populations above plants from isolated, non-natal populations.

  10. 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.

  11. 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.

  12. Crystal structures of the F88Y obelin mutant before and after bioluminescence provide molecular insight into spectral tuning among hydromedusan photoproteins.

    PubMed

    Natashin, Pavel V; Markova, Svetlana V; Lee, John; Vysotski, Eugene S; Liu, Zhi-Jie

    2014-03-01

    Ca(2+) -regulated photoproteins are responsible for the bioluminescence of a variety of marine coelenterates. All hydromedusan photoproteins are a single-chain polypeptide to which 2-hydroperoxycoelenterazine is tightly but non-covalently bound. Bioluminescence results from oxidative decarboxylation of 2-hydroperoxycoelenterazine, generating protein-bound coelenteramide in an excited state. The bioluminescence spectral maxima of recombinant photoproteins vary in the range 462-495 nm, despite a high degree of identity of amino acid sequences and spatial structures of these photoproteins. Based on studies of obelin and aequorin mutants with substitution of Phe to Tyr and Tyr to Phe, respectively [Stepanyuk GA et al. (2005) FEBS Lett 579, 1008-1014], it was suggested that the spectral differences may be accounted for by an additional hydrogen bond between the hydroxyl group of a Tyr residue and an oxygen atom of the 6-(p-hydroxyphenyl) substituent of coelenterazine. Here, we report the crystal structures of two conformation states of the F88Y obelin mutant that has bioluminescence and product fluorescence spectra resembling those of aequorin. Comparison of spatial structures of the F88Y obelin conformation states with those of wild-type obelin clearly shows that substitution of Phe to Tyr does not affect the overall structures of either F88Y obelin or its product following Ca(2+) discharge, compared to the conformation states of wild-type obelin. The hydrogen bond network in F88Y obelin being due to the Tyr substitution clearly supports the suggestion that different hydrogen bond patterns near the oxygen of the 6-(p-hydroxyphenyl) substituent are the basis for spectral modifications between hydromedusan photoproteins.

  13. 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

  14. 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.

  15. Molecular structure and spectral (FT-IR, Raman) investigations of 3-aminocoumarin

    NASA Astrophysics Data System (ADS)

    Dereli, Ömer

    2016-05-01

    The molecular structure of 3-Aminocoumarin was determined by conformational analysis. Conformational space was scanned by conformer distribution option of Spartan 08 program package using Merck Molecular Force Field (MMFF) method. Then obtained conformers were optimized by B3LYP/6-311++ G( d, p) and B3LYP/6-311 G( d, p) levels of Density Functional Theory. As a result of these calculations, only one conformer was determined. Vibrational frequencies of this conformer were calculated by Gaussian 03 program package using the same levels of geometry optimizations. The FT-IR and Raman spectra of 3-Aminocoumarin were recorded and compared with the calculated values. Consequently, a good agreement between experimental and the calculated values were founded. Molecular electrostatic potentials (MEPs), HOMO-LUMO energies, thermodynamic properties and Mulliken atomic charges were also covered in this study.

  16. Growth, Structural, Spectral and Optical Studies of Glycine Sodium Nitrate Doped Potassium Dihydrogen Phosphate Single Crystals

    NASA Astrophysics Data System (ADS)

    Loretta, Fernando; Rani, T. Josephine; Perumal, S.; Ramalingom, S.

    2011-10-01

    Single crystals of Pure and Glycine sodium nitrate (GSN) doped Potassium dihydrogen Phosphate (KDP) were grown from aqueous solution by slow evaporation technique. The cell parameters of the grown pure and GSN doped KDP crystals were estimated by Single X-ray diffraction studies. The functional groups present in the grown crystals were ascertained using FTIR spectral analysis. The UV-Vis-NIR transmission spectra reveals that the semiorganic dopant has increased the optical transparency of the KDP crystals.

  17. Phonon modes of MgB2: super-lattice structures and spectral response.

    PubMed

    Alarco, Jose A; Chou, Alison; Talbot, Peter C; Mackinnon, Ian D R

    2014-11-28

    Micrometre-sized MgB2 crystals of varying quality, synthesized at low temperature and autogenous pressure, are compared using a combination of Raman and infra-red (IR) spectroscopy. These data, which include new peak positions in both spectroscopies for high quality MgB2, are interpreted using DFT calculations on phonon behaviour for symmetry-related structures. Raman and IR activity additional to that predicted by point group analyses of the P6/mmm symmetry are detected. These additional peaks, as well as the overall shapes of calculated phonon dispersion (PD) models are explained by assuming a double super-lattice, consistent with a lower symmetry structure for MgB2. A 2× super-lattice in the c-direction allows a simple correlation of the pair breaking energy and the superconducting gap by activation of corresponding acoustic frequencies. A consistent physical interpretation of these spectra is obtained when the position of a phonon anomaly defines a super-lattice modulation in the a-b plane.

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

    PubMed

    Maina, J N

    2002-10-01

    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 of the 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 animals have 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

  19. Chemical structure and optical properties of Titan's tholins. Implications for the analysis of spectral data of Cassini-Huygens mission.

    NASA Astrophysics Data System (ADS)

    Bernard, J.-M.; Quirico, E.; Montagnac, G.; Rouzaud, J.-N.; Szopa, C.; Cernogora, G.; Coll, P.; Nguyen, M.-J.; Raulin, F.; Reynard, B.; Schmitt, B.

    Laboratory experiments have been frequently carried out to simulate Titan s atmospheric chemistry by irradiating initial mixtures of gases present in Titan s atmosphere using photon excitation or plasma discharges Solid brownish particles - often named tholins are produced and are used as analogues of Titan s aerosols The more efficient devices for the tholins production are cold plasma discharges The chemical structure of these compounds was up to now not elucidated as well as the identification of the parameters which do control their optical properties We present a new study which provides new clues on the chemical structure of these compounds We discuss some implication for the interpretation of spectral data of Titan and other icy satellites possibly covered by complex organics Tholins produced by two different plasma low pressure cold plasma discharges are studied a Radio Frequency discharge in Service d A e ronomie Verri e res-le-buisson - France and a Direct Current discharge in LISA Cr e teil France Samples produced by these two plasmas are analysed by UV Raman spectroscopy High Resolution Transmission Electron Microscopy infrared spectroscopy and their reflectance in the visible IR range are measured Our study shows that the apparent colour varies from dark brown to yellow when the methane percentage increases All samples are amorphous no polymeric structures They exhibit similar sp 2 structures this latter being the key factor controlling the optical properties in the visible and near infrared spectral

  20. Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening.

    PubMed

    Du, Hongying; Brender, Jeffrey R; Zhang, Jian; Zhang, Yang

    2015-01-01

    Structure based virtual screening has largely been limited to protein targets for which either an experimental structure is available or a strongly homologous template exists so that a high-resolution model can be constructed. The performance of state of the art protein structure predictions in virtual screening in systems where only weakly homologous templates are available is largely untested. Using the challenging DUD database of structural decoys, we show here that even using templates with only weak sequence homology (<30% sequence identity) structural models can be constructed by I-TASSER which achieve comparable enrichment rates to using the experimental bound crystal structure in the majority of the cases studied. For 65% of the targets, the I-TASSER models, which are constructed essentially in the apo conformations, reached 70% of the virtual screening performance of using the holo-crystal structures. A correlation was observed between the success of I-TASSER in modeling the global fold and local structures in the binding pockets of the proteins versus the relative success in virtual screening. The virtual screening performance can be further improved by the recognition of chemical features of the ligand compounds. These results suggest that the combination of structure-based docking and advanced protein structure modeling methods should be a valuable approach to the large-scale drug screening and discovery studies, especially for the proteins lacking crystallographic structures.

  1. 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

  2. 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

  3. 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

  4. 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.

  5. 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

  6. Cirrus structure and radiative parameters from airborne lidar and spectral radiometer observations - The 28 October 1986 FIRE study

    NASA Technical Reports Server (NTRS)

    Spinhirne, James D.; Hart, William D.

    1990-01-01

    A description is presented of cirrus based on results from a FIRE observation flight in central Wisconsin on October 28, 1986. Cirrus structure and radiative parameters as determined by the ER-2 lidar and imaging spectral radiometers are presented. From the lidar observations a complex structure was shown with differing cloud layers extending over six kilometers of altitude range. Both thin and dense cirrus layers were present and mixed phase clouds were found at lower altitudes. As indicated by the cloud structure, precipitation of crystals from high, but vertically thin, layers produces a significant fraction of the lower cirrus. Multiple layers should be considered as normal for cirrus formations. It is noted that the cloud height is an important factor for satellite cloud retrievals and cloud climatology.

  7. 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.

  8. 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.

  9. Spectral properties of optical pulse, containing a few cycles, reflected from or passed through disordered layered structure

    NASA Astrophysics Data System (ADS)

    Trofimov, Vyacheslav A.; Pedan, Eugeniy V.

    2016-04-01

    As it is well-known, THz TDS is a modern tool for the detection and identification of substance. Often, in real conditions a substance under identification is covered by various materials (paper sheet, napkins, rag, and et.al). Therefore, the identification occurs for a substance covered by disordered structure, which acts for THz radiation as disordered photonic structure. In standard THz TDS method the substance detection carries out using a comparison of spectrum of a substance under consideration with spectra of the substances from database. Thus, an investigation of spectral medium response covered by disordered structure is very important for security and screening problem. Moreover, what we will see if we analyze a response from disordered structure without any dangerous substance? This question is a key one for practical application. Using computer simulation, we investigate below a propagation of laser pulse with a few cycles in a linear layered structure with random fluctuation of either layer dielectric permittivity or layers thicknesses or both characteristics of this structure. The process under consideration is described by 1D Maxwell's equations. We show that a spectrum of pulse either reflected from substance or transmitted through substance depends in strong way from a number of random realization and fluctuating parameters of layered structure and an observer can see various absorption frequencies corresponding to dangerous substances. Nevertheless, we discuss one of possible ways for overcoming the influence of disordered structure on the observed spectrum.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. Correlations between structure, topographic arrangement, and spectral sensitivity of sound-sensitive interneurons in crickets.

    PubMed

    Atkins, G; Pollack, G S

    1987-12-15

    The morphology of nine prothoracic, sound-activated, interganglionic interneurons in Teleogryllus oceanicus is described. Only two of the neurons can, on anatomical grounds, receive input directly from auditory receptors. The morphology of many of the cells suggests that they may provide output to motor areas. The nine cells can be divided into two groups on the basis of their spectral sensitivity: high-frequency neurons and low-frequency neurons. Correlations were found between morphology and spectral sensitivity. High-frequency neurons have a ventromedial soma, dorsally positioned neuropile processes, and an axon in the lateral half of the promesothoracic connective. In contrast, low-frequency neurons have a dorsal and/or laterally positioned soma, neuropile processes in the ventral portion of the prothoracic ganglion, and an axon projecting in the medial half of the connective. These findings reveal the existence of a crude tonotopic organization of central neurons. In addition, they provide hints as to the type of output and the targets of these neurons.

  16. 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.

  17. 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.

  18. 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.

  19. Detecting Molecular Features of Spectra Mainly Associated with Structural and Non-Structural Carbohydrates in Co-Products from BioEthanol Production Using DRIFT with Uni- and Multivariate Molecular Spectral Analyses

    PubMed Central

    Yu, Peiqiang; Damiran, Daalkhaijav; Azarfar, Arash; Niu, Zhiyuan

    2011-01-01

    DDGS molecular spectra, but not wheat and wheat DDGS. This study indicated that the bioethanol processing changes carbohydrate molecular structural profiles, compared with the original grains. However, the sensitivities of different types of carbohydrates and different grains (corn and wheat) to the processing differ. In general, the bioethanol processing increases the molecular spectral intensities for the structural carbohydrates and decreases the intensities for the non-structural carbohydrates. Further study is needed to quantify carbohydrate related molecular spectral features of the bioethanol co-products in relation to nutrient supply and availability of carbohydrates. PMID:21673931

  20. Detecting molecular features of spectra mainly associated with structural and non-structural carbohydrates in co-products from bioEthanol production using DRIFT with uni- and multivariate molecular spectral analyses.

    PubMed

    Yu, Peiqiang; Damiran, Daalkhaijav; Azarfar, Arash; Niu, Zhiyuan

    2011-01-01

    spectra, but not wheat and wheat DDGS. This study indicated that the bioethanol processing changes carbohydrate molecular structural profiles, compared with the original grains. However, the sensitivities of different types of carbohydrates and different grains (corn and wheat) to the processing differ. In general, the bioethanol processing increases the molecular spectral intensities for the structural carbohydrates and decreases the intensities for the non-structural carbohydrates. Further study is needed to quantify carbohydrate related molecular spectral features of the bioethanol co-products in relation to nutrient supply and availability of carbohydrates.

  1. [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

  2. 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.

  3. Structural and spectral characteristics of the cross-linked dimer derived from electrooxidation of cyclic 1,N2-propanoguanosine.

    PubMed

    Murakami, Hiroya; Esaka, Yukihiro; Uno, Bunji

    2011-01-01

    The acetaldehyde-derived cyclic propano adduct of 2'-deoxyguanosine was easily oxidized electrochemically into the cross-linked dimer as an oxidative product. The structural and spectroscopic characteristics of the dimer were investigated by MS, (1)H and (13)C-NMR, UV, and DFT calculations. The dimer formation was inferred from a molecular ionic peak of m/z 705 ([(2M-2H)+H](+), M being the molecular weight of the monomer) on the ESI-MS spectra and the chemical formula as C(28)H(36)N(10)O(12) provided by the high-resolution ESI-MS results. The C2-N5 linkage between the two monomers in the dimer was deduced from the (1)H- and (13)C-NMR spectral results. In addition, the correlations in the 2-dimensional NMR spectra (DQF-COSY and HMBC) were consistently explained by the structure of the C2-N5 cross-linked dimer. UV spectral measurements also support the C2-N5 linking in the dimer formation. The formation of the cross-link dimer as an oxidative lesion of the acetaldehyde-derived cyclic propano adduct of guanosine is expected to interfere with DNA replication and to contribute to acetaldehyde-mediated genotoxicity.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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…

  14. Molecular structure, vibrational spectral analysis, NBO, HOMO-LUMO and conformational studies of ninhydrin

    NASA Astrophysics Data System (ADS)

    Arivazhagan, M.; Anitha Rexalin, D.

    2013-03-01

    The FT-IR and FT-Raman vibrational spectra of ninhydrin have been recorded in the range 4000-400 cm-1and 3600-50 cm-1, respectively. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state are calculated using ab initio HF and density functional B3LYP methods with 6-311++G(d,p) basis set combination. In order to find the most optimized geometry, the energy calculations are carried out for various possible conformers. Keto and enol forms of ninhydrin are also studied. The condensed summary of the principal NBOs shows the occupancy, orbital energy and the qualitative pattern of delocalization interactions of ninhydrin. The calculated HOMO-LUMO energies reveal that charge transfer occurs within the molecule. The predicted first hyperpolarizability also shows that the ninhydrin molecule have good optical quality and nonlinear optical (NLO) behavior. With the help of specific scaling procedures, the observed vibrational wave numbers in FT-IR and FT-Raman spectra are analyzed and assigned to different normal modes of the molecule.

  15. Metal complexes of 2-benzoylpyridine semicarbazone: Spectral, electrochemical and structural studies

    NASA Astrophysics Data System (ADS)

    Pérez-Rebolledo, Anayive; Piro, Oscar E.; Castellano, Eduardo E.; Teixeira, Letícia R.; Batista, Alzir A.; Beraldo, Heloisa

    2006-08-01

    2-Benzoylpyridine semicarbazone (H2BzPS) and its complexes [Cu(H2BzPS)Cl 2] ( 1) and [Zn(H2BzPS)Cl 2] ( 2) have been synthesized and their spectral properties have been studied. The electrochemical behaviour of [Cu(H2BzPS)Cl 2] ( 1) has been investigated. [Cu(H2BzPS)Cl 2] ( 1) crystallizes in the triclinic P-1 space group, a=9.278(1), b=12.848(1), c=13.923(1) Å, α=84.54(1), β=71.91(1), γ=85.14(1)°, with two complexes per asymmetric unit ( Z=4) and a disordered methanol solvent molecule (occupancy=1/4). [Zn(H2BzPS)Cl 2] ( 2) crystallizes in the orthorhombic P2 12 12 1 space group with a=11.983(1), b=14.067(1), c=18.706(1) Å, and two independent molecules per asymmetric unit ( Z=8). In both cases, the neutral semicarbazone acts as a tridentate ligand which coordinates the metal through the pyridine and imine nitrogen atoms and the carbonyl oxygen. Two chloride ions occupy the fourth and fifth coordination positions.

  16. 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.

  17. Relativistic Calculating the Spectral Lines Hyperfine Structure Parameters for Heavy Ions

    SciTech Connect

    Khetselius, O. Yu.

    2008-10-22

    The energies and constants of the hyperfine structure, derivatives of the one-electron characteristics on nuclear radius, nuclear electric quadrupole, magnetic dipole moments for some Li-like multicharged ions are calculated.

  18. Diamond micro-optics: microlenses and antireflection structured surfaces for the infrared spectral region

    NASA Astrophysics Data System (ADS)

    Karlsson, Mikael; Nikolajeff, F.

    2003-03-01

    Fabrication and evaluation of a subwavelength grating in diamond, designed to reduce the Fresnel reflection, is demonstrated. The antireflection (AR) structures are designed to reduce the surface reflection at an illuminating wavelength of 10.6 µm. With this AR-treatment, where no other material is introduced (i.e., no thin film coating), the unique properties of diamond can be fully used. The fabricated AR structures were optically evaluated with a spectrophotometer. The transmission through a diamond substrate with AR structures on both sides was increased from 71% to 97%, with a theoretical value of 99%. Microlenses in diamond are also demonstrated. The lenses are evaluated with interferometers and show good performance. The micro-optical structures were fabricated by electron-beam lithography or photolithographic methods followed by plasma etching.

  19. Path integral formalism for the spectral line shape in plasmas: Lyman-{alpha} with fine structure

    SciTech Connect

    Bedida, N.; Meftah, M. T.; Boland, D.; Stamm, R.

    2008-10-22

    We examine in this work the expression of the dipolar autocorrelation function for an emitter in the plasma using the path integrals formalism. The results for Lyman alpha lines with fine structure are retrieved in a compact formula. The expression of the dipolar autocorrelation function takes into account the ions dynamics and the fine structure effects. The electron's effect is represented by the impact operator {phi}{sub e} in the final formula.

  20. Electronic structure and spectral characteristics of Zn-substituted clathrate silicides

    SciTech Connect

    Borshch, N. A. Pereslavtseva, N. S.; Kurganskii, S. I.

    2011-06-15

    The results of complex theoretical studies of the electron structure of Zn-substituted Si-based clathrates are reported. The calculation is carried out by the linearized augmented plane wave method. As a result, the energy band structures, the total and partial densities of electron states, and the X-ray emission spectra are obtained. The effect of the number of substitutions and their sites in the unit cell on the electron-energy spectrum of clathrates is analyzed.

  1. 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.

  2. 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.

  3. 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.

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

    PubMed

    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) CH(3) asymmetric, CH(2) asymmetric, CH(3) symmetric and CH(2) symmetric groups, (ii) unsaturation (CC) group, and (iii) carbonyl ester (CO) 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 (CH(2) asymmetric stretching peak height, CH(2) symmetric stretching peak height, ratio of CH(2) to CH(3) symmetric stretching peak intensity, and carbonyl peak area). Ratio of CH(2) to CH(3) 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.

  5. Matrix isolation study of the formation of methanol cluster structures in the spectral region of C-O and O-H stretch vibrations

    NASA Astrophysics Data System (ADS)

    Doroshenko, I. Yu.

    2011-07-01

    Infrared absorption spectra of methyl alcohol isolated in an argon matrix are recorded experimentally. The transformation of the structure of the spectral bands with rising matrix temperature is analyzed in the spectral region of the C-O and O-H stretch deformation vibrations (1000-1100 and 3000-3800 cm-1). The experimental data are interpreted using quantum-chemical modelling of an optimal spatial structure and of the vibrational spectra of different nano-sized methyl alcohol clusters. The structure of the clusters changes gradually as the temperature of the argon matrix is raised from 10 to 50 K.

  6. 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.

  7. 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

    2010-03-16

    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.

  8. 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.

  9. 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

  10. Detection of EEG spatial-spectral-temporal signatures of errors: a comparative study of ICA-based and channel-based methods.

    PubMed

    Shou, Guofa; Ding, Lei

    2015-01-01

    The present study aimed to investigate the sensitivity of independent component analysis (ICA)- and channel-based methods in detecting electroencephalography (EEG) spatial-spectral-temporal signatures of performance errors. 128-channel EEG signals recorded from 18 subjects, who performed a color-word matching Stroop task, were analyzed. The spatial-spectral-temporal patterns in event-related potentials (ERPs) and oscillatory activities (i.e., power and phase) were measured at four selected channels, i.e., FCz, Pz, O1 and O2, from original EEG data after preprocessing, EEG data after additional current source density (CSD) transform, and back-projected EEG data from individual ICs after additional ICA analysis. Pair-wise correlation coefficient (CC) and mutual information (MI), calculated from three EEG data at four selected channels, were compared to examine mutual correlations in EEG signals obtained through three different means. Thereafter, EEG signatures of errors from these three means were statistically compared at multiple time windows in the contrast of error and correct responses. Significantly decreased CC and MI values were observed in CSD- and ICA-processed EEGs as compared with original EEG, with the smallest CC and MI in ICA EEG. Similar error patterns in ERPs and peri-response oscillatory activities were detected in all three EEGs, whereas the pre-stimulus and post-stimulus error-related oscillatory patterns identified in ICA EEG were either not or only partially detected in both original EEG and CSD EEGs in general. Both CSD and ICA processes can largely reduce signal correlations due to the volume conduction effect in original EEG, and EEG signatures of errors are better detected by ICA-based method than channel-based method (i.e., original and CSD EEGs). ICA provides the best sensitivity to detect EEG signatures linked to specific neural processes via disentangling superimposed channel-level EEG signals into distinct neurocognitive process

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

    NASA Astrophysics Data System (ADS)

    Anbarasan, P. M.

    2010-08-01

    .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-1, 290 cm-1, 387 cm-1 and 846 cm-1 and the frequencies of strongest Raman activity for 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are 2345 cm-1, 2338 cm-1,2329 cm-1, 2337cm-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 π→π* 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 TiO2 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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

    2013-11-26

    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

  18. 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.

  19. 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

  20. Crystal growth, spectral, structural and optical studies of π-conjugated stilbazolium crystal: 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate.

    PubMed

    Krishna Kumar, M; Sudhahar, S; Bhagavannarayana, G; Mohan Kumar, R

    2014-05-01

    Nonlinear optical (NLO) organic compound, 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate was synthesized by reflux method. The formation of molecular complex was confirmed from (1)H NMR, FT-IR and FT-Raman spectral analyses. The single crystals were grown by slow evaporation solution growth method and the crystal structure and atomic packing of grown crystal was identified. The morphology and growth axis of grown crystal were determined. The crystal perfection was analyzed using high resolution X-ray diffraction study on (001) plane. Thermal stability, decomposition stages and melting point of the grown crystal were analyzed. The optical absorption coefficient (α) and energy band gap (E(g)) of the crystal were determined using UV-visible absorption studies. Second harmonic generation efficiency of the grown crystal was examined by Kurtz powder method with different particle size using 1064 nm laser. Laser induced damage threshold study was carried out for the grown crystal using Nd:YAG laser. PMID:24531108

  1. 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.

  2. 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…

  3. Spectral characteristics of heterocyclic compounds with a chain structure, cooled in an ultrasonic jet

    NASA Astrophysics Data System (ADS)

    Povedailo, V. A.; Yakovlev, D. L.

    2006-11-01

    We have recorded the fluorescence excitation spectra of three heterocyclic compounds with a chain structure [BPO (2-phenyl-5-(4-diphenylyl)oxazole), POPOP (1,4-di[2-(5-phenyloxazolyl)]benzene, and TOPOT (1,4-di[2-(5-n-tolyloxazolyl)]benzene] and the fluorescence spectra of POPOP, under conditions where the molecules were cooled in an ultrasonic helium jet. A line structure is observed in the spectra of POPOP and TOPOT; for the BPO molecules, whose configuration changes considerably during electronic excitation, vibrational structure is apparent only in the low-frequency region of the excitation spectrum, and a diffuse spectrum is recorded starting from ν 0 0 + 200 cm-1. For all the compounds, in the spectra we recorded vibrations with frequencies up to 100 cm-1, arising due to the flexibility of the molecular structure. The rotational contours of the lines for the electronic and vibronic transitions of the POPOP molecules (Trot = 10.5 K) and TOPOT molecules (Trot = 15 K) are structureless and bell-shaped. The degree of polarization of the fluorescence Pfl for the jet-cooled POPOP molecules for excitation of vibrations along the absorption band up to 2000 cm-1 above ν 0 0 is practically constant (˜8.4%) and matches Pfl for high-temperature vapors.

  4. 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…

  5. The crystal structure of triosephosphate isomerase (TIM) from Thermotoga maritima: a comparative thermostability structural analysis of ten different TIM structures.

    PubMed

    Maes, D; Zeelen, J P; Thanki, N; Beaucamp, N; Alvarez, M; Thi, M H; Backmann, J; Martial, J A; Wyns, L; Jaenicke, R; Wierenga, R K

    1999-11-15

    The molecular mechanisms that evolution has been employing to adapt to environmental temperatures are poorly understood. To gain some further insight into this subject we solved the crystal structure of triosephosphate isomerase (TIM) from the hyperthermophilic bacterium Thermotoga maritima (TmTIM). The enzyme is a tetramer, assembled as a dimer of dimers, suggesting that the tetrameric wild-type phosphoglycerate kinase PGK-TIM fusion protein consists of a core of two TIM dimers covalently linked to 4 PGK units. The crystal structure of TmTIM represents the most thermostable TIM presently known in its 3D-structure. It adds to a series of nine known TIM structures from a wide variety of organisms, spanning the range from psychrophiles to hyperthermophiles. Several properties believed to be involved in the adaptation to different temperatures were calculated and compared for all ten structures. No sequence preferences, correlated with thermal stability, were apparent from the amino acid composition or from the analysis of the loops and secondary structure elements of the ten TIMs. A common feature for both psychrophilic and T. maritima TIM is the large number of salt bridges compared with the number found in mesophilic TIMs. In the two thermophilic TIMs, the highest amount of accessible hydrophobic surface is buried during the folding and assembly process.

  6. Synthesis, spectral studies and structure of 2-hydroxyacetophenone nicotinic acid hydrazone

    NASA Astrophysics Data System (ADS)

    Sreeja, P. B.; Sreekanth, A.; Nayar, Chandini R.; Prathapachandra Kurup, M. R.; Usman, A.; Razak, I. A.; Chantrapromma, S.; Fun, H. K.

    2003-01-01

    2-Hydroxyacetophenone nicotinic acid hydrazone (H 2ApNH) was synthesized as a part of our work, in search for non-linear optical crystal based on hydrazones, and studied spectroscopically. Complete NMR assignments for the hydrazone was made using COSY homonuclear and HMQC heteronuclear correlation techniques. Solid state reflectance was also studied in order to understand the electronic structure of the synthesized compound. The crystal and molecular structures of H 2ApNH were determined. The compound crystallizes into an orthorhombic lattice with a non-centrosymmetric space group Pca2 1 with two crystallographically unique molecules of in an asymmetric unit. The geometry reveals quasi co planarity in the whole molecular skeleton with localization of the double bonds in the CN-N-CO with an E-configuration.

  7. [Analysis of cloud spectral structure characteristics based on cloud profile radar data].

    PubMed

    Han, Yong; Lü, Da-Ren

    2013-04-01

    Cloud plays a very important role in the earth-atmosphere system. However, the current climate models are still lacking data about internal fine structure of cloud. And when the traditional passive satellite radiometer is used for remote sense, a plentiful information of the vertical distribution of cloud layer will be lost. For these reasons, NASA proposed the launch project of CloudSat, Whose purpose is to provide the necessary observation, and then allow us to understand better the internal structure of the cloud. CloudSat was successfully launched on April 28, 2006. It carried the first cloud profile radar (CPR) with W band (94 GHz), which can provide continuous and global time sequence vertical structure and characteristics of cloud. In the present paper, using CloudSat satellite data, we analyzed the 8th "Morakot" and 15th " Koppu" typhoon cloud systems. According to the "typhoon" cloud detection results, the radar reflectivity, cloud types and optical thickness successive variation of cloud layer were gotten, which will provide a reference for studying optical properties of typhoon cloud system.

  8. Acoustic backscattering by Hawaiian lutjanid snappers. II. Broadband temporal and spectral structure.

    PubMed

    Au, Whitlow W L; Benoit-Bird, Kelly J

    2003-11-01

    The characteristics of acoustic echoes from six species of deep-dwelling (up to 400 m) Hawaiian Lujanid snappers were determined by backscatter measurements at the surface. A broadband linear frequency-modulated signal and a short dolphinlike sonar signal were used as the incident signals. The fish were anesthetized and attached to a monofilament net that was attached to a rotor so echoes could be collected along the roll, tilt, and lateral axes of each fish. The temporal highlight structure of broadband echoes was determined by calculating the envelope of the cross-correlation function between the incident signal and the echoes. The echo waveforms were complex with many highlights and varied with the orientation of the fish. In the tilt plane, the strongest echoes occurred when the incident signal was perpendicular to the long axis of the swimbladder. The number of highlights was the fewest at this orientation. The number of echo highlights and the length of echoes increased as the fish was tilted from this orientation. The highlight structure of the echoes resulted in the transfer function being rippled, with local maxima and minima that changed with fish size and species. The echo structures in both the time and frequency domains were generally consistent within species and were easily distinguishable between species.

  9. 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

  10. 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.

  11. 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

  12. Crystal structure, spectral, thermal and dielectric studies of a new barium complex of benzoic acid single crystal

    NASA Astrophysics Data System (ADS)

    Bijini, B. R.; Prasanna, S.; Deepa, M.; Nair, C. M. K.; Eapen, S. M.; Rajendra Babu, K.

    2013-06-01

    A novel crystalline complex of benzoic acid with barium has been successfully grown in sodium metasilicate gel and its structure has been determined by single crystal X-ray diffraction technique. The crystal belongs to triclinic system with space group P-1 having unit cell parameters a = 7.7064(3)Å, b = 12.8642(5)Å, c = 15.4986(7)Å, α = 86.456(2)°β = 87.080(2)° and γ = 89.835(2)°. The complex exhibits a 3D polymeric structure. This polymeric structure is formed by tetradentate chelating and bidentate bridging of carboxylic oxygens of benzoic acid ligand. Another interesting feature of this polymer is the involvement of deprotonated coordinated aqua molecules in bridging the two metal atoms. The TGA/DTA studies reveal that the complex is thermally stable up to 170 °C. The kinetic and thermodynamic parameters at different decomposition stages were also calculated. FT-IR spectral studies were used to identify the functional groups and the bonding sites of the ligand with the metal atoms. UV-Vis spectroscopy revealed the transparency of the crystal. The optical band gap was found to be 4.1 eV.

  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. Supramolecular structure formation of molecular copper(II)methylsalicylate complexes with nicotinamide or methylnicotinamide - Crystal structure and spectral properties

    NASA Astrophysics Data System (ADS)

    Puchoňová, Miroslava; Repická, Zuzana; Moncol, Jan; Růžičková, Zdeňka; Mazúr, Milan; Valigura, Dušan

    2015-07-01

    As the systematic investigation of salicylatocopper complexes with nicotinamide derivatives the preparation, characterization and X-ray structure determination of four new molecular copper(II) complexes with x-methylsalicylate anion (x-Mesal-) and nicotinamide (nia) or N-methylnicotinamide (mna) are reported. The molecular complexes [Cu(5-Mesal)2(nia)2] (1), [Cu(3-Mesal)2(nia)2] (2) build up 2-D supramolecular structures of different character. The ladder-type supramolecular structure of (1) is formed by the head-to-head H-bonds of neighbouring carboxamide groups, while the supramolecular structure of (2) is formed by Nsbnd H⋯O H-bonds of carboxamide groups into 1-D chain that are by the additional Hsbnd H⋯O H-bonds of Nsbnd H carboxamide and the carboxylate group oxygen atoms linked to 2-D layers. The centrosymmetrical crystal molecular structure of [Cu(4-Mesal)2(mna)2(H2O)2]ṡ2EtOH (3) or [Cu(5-Mesal)2(mna)2(H2O)2]ṡ2MeOH (4) are forming 1-D supramolecular chains that involve the methylcarboxamide Nsbnd H group, the crystalosolvate alcohol Osbnd H group, the coordinated water molecule Osbnd H bond and oxygen atom of neighbouring complex molecule. The coordination polyhedron symmetry corresponds with the isotropic character of EPR spectra of (1) and (2) while the EPR spectrum of (4) is of axial symmetry.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. Structural and spectral assignments of six anthraquinone derivatives from the mangrove fungus (ZSUH-36).

    PubMed

    Shao, Changlun; Wang, Changyun; Wei, Meiyan; Li, Shangde; She, Zhigang; Gu, Yucheng; Lin, Yongcheng

    2008-09-01

    A new natural product named 6,8,1'-tri-O-methyl averantin (1) has been isolated together with five known anthraquinones 1'-O-methyl averantin (2), 6,8-di-O-methyl averufin (3) averufin (4), versicolorin C (5) and 6,8-di-O-methyl averufanin (6) from a mangrove endophytic fungus ZSUH-36 collected from the South China Sea. NMR techniques including COSY, HMQC, and HMBC were used to elucidate the structures of these compounds. We report the unambiguous assignments of the (1)H and (13)C NMR spectra of the new compound 6,8,1'-tri-O-methyl averantin(1).

  20. 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.

  1. Solution structure of GCCAAT recognition motif by 2D NMR, spectral simulation, molecular modeling, and distance geometry calculations.

    PubMed

    Nibedita, R; Kumar, R A; Majumdar, A; Hosur, R V; Govil, G; Majumder, K; Chauhan, V S

    1993-09-01

    Solution conformation of a self-complementary 14-mer DNA duplex (d-GGATTGGCCAATCC) containing the GCCAAT recognition motif of several transcription factors has been investigated by NMR spectroscopy. Complete resonance assignment of all the protons (except H5',H5'' protons) has been obtained following standard procedures based on two-dimensional NMR techniques. Three-bond coupling constants have been determined by spectral simulation procedures. New strategies have been described and employed for quantifying NOE intensities from the structural point of view. Approximate ranges of gamma torsion angles have been obtained from a selective NOESY experiment, by estimating the J(4'-5'), J(4'-5''), or their sum in the H1'-H4' cross peaks of the spectrum. Likewise, ranges of epsilon torsion angles have been obtained by monitoring the H3' multiplicities in the H8/H6-H3' cross peaks in selective NOESY spectra. With the help of such a total of 73 coupling constraints, 79 NOE intensity constraints, and 108 H-bond constraints, model building has been carried out to obtain a structure which satisfies the constraints. Starting from such a structure, an expanded distance constraint set has been created which has been used for the distance geometry calculations using the program TANDY. In the best structure thus derived, interesting irregularities similar to a BI-BII transition have been observed in the center. The molecule exhibits a bend. The overall base stacking is different from that in either B- or A-DNA models. The base pairs are tilted with respect to the local helix axes. The observed structural features are likely to have important implications for the recognition mechanism of the GCCAAT motif.

  2. 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

  3. The molecular structure, vibrational force field, spectral frequencies, and infrared intensities of CH 3POF 2

    NASA Astrophysics Data System (ADS)

    von Carlowitz, Sunhild; Zeil, Werner; Pulay, Pðer; Boggs, James E.

    The molecular structure of CH 3POF 2 has been determined by MO-LCAO-SCF single determinant calculations using split valence shell basis sets with polarization functions on phosphorus. Interpretation of the results was aided by similar structural calculations on CH 3POH 2, CH 3PF 2, CH 3PH 2 and POF 3. In all cases, geometry optimization was performed by the gradient method using the TEXAS program. Comparison with experimental microwave results for CH 3POF 2 reveals an apparent error of interpretation in the experimental study leading to a radically incorrect angular distribution of bonds around the phosphorus atom. The vibrational force field of CH 3POF 2 has been determined by numerical differentiation of analytically determined energy gradients and used to compute the molecular vibrational spectrum and to provide approximate mode descriptions of the vibrational transitions. Agreement between the calculated and observed frequencies is reasonable and can be made very satisfactory by evaluation of a small number of scale factors to remove the systematic error common to vibrational frequencies calculated at this level of approximation. Dipole moment derivatives are also calculated and used to predict IR intensities.

  4. 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.

  5. 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.

  6. Space-time spectral structure of a GLAS general circulation model and a comparison with observations

    NASA Technical Reports Server (NTRS)

    Straus, D. M.; Shukla, J.

    1981-01-01

    The wavenumber-frequency spectra of geopotential height computed from a winter simulation of a general circulation model are compared with the observed winter spectra averaged over 15 winters. The space and time scales studied include: (1) stationary planetary waves; (2) stationary synoptic-scale waves; (3) low-frequency planetary waves; (4) low frequency synoptic-scale waves; (5) medium-frequency planetary waves; and (6) medium frequency synoptic-scale waves. Variances in these categories are presented and their distributions with latitude and height are discussed.

  7. Comparing connected structures in ensemble of random fields

    NASA Astrophysics Data System (ADS)

    Rongier, Guillaume; Collon, Pauline; Renard, Philippe; Straubhaar, Julien; Sausse, Judith

    2016-10-01

    Very different connectivity patterns may arise from using different simulation methods or sets of parameters, and therefore different flow properties. This paper proposes a systematic method to compare ensemble of categorical simulations from a static connectivity point of view. The differences of static connectivity cannot always be distinguished using two point statistics. In addition, multiple-point histograms only provide a statistical comparison of patterns regardless of the connectivity. Thus, we propose to characterize the static connectivity from a set of 12 indicators based on the connected components of the realizations. Some indicators describe the spatial repartition of the connected components, others their global shape or their topology through the component skeletons. We also gather all the indicators into dissimilarity values to easily compare hundreds of realizations. Heat maps and multidimensional scaling then facilitate the dissimilarity analysis. The application to a synthetic case highlights the impact of the grid size on the connectivity and the indicators. Such impact disappears when comparing samples of the realizations with the same sizes. The method is then able to rank realizations from a referring model based on their static connectivity. This application also gives rise to more practical advices. The multidimensional scaling appears as a powerful visualization tool, but it also induces dissimilarity misrepresentations: it should always be interpreted cautiously with a look at the point position confidence. The heat map displays the real dissimilarities and is more appropriate for a detailed analysis. The comparison with a multiple-point histogram method shows the benefit of the connected components: the large-scale connectivity seems better characterized by our indicators, especially the skeleton indicators.

  8. Accretion Disk Structure in Various Spectral States of GRS 1915+105

    NASA Astrophysics Data System (ADS)

    Remillard, Ronald

    2000-09-01

    GRS 1915+105 displays 9 types of light curves that fall in 3 categories. In the steady-hard states, the Fe line is strongest, and there is a steady type of jet. In the soft states, the accretion disk dominates the X-ray spectrum, and we often detect the 67 Hz QPO thought to arise from GR effects in the inner disk. The remaining states show a variety of instability oscillations, some producing violent mass ejections. Progress on all fronts requires high resolution spectra to help interpret the disk structure. We have particular interest in the profiles of broad Fe emission, intending to gain physical insights using theoretical models of Nayakshin et al. With monitoring timescales selected to randomize the 9 states, we request 3 obs likely to sample different conditions in the disk.

  9. A study of the structural and spectral characteristics of free and bound water in kaolinite

    NASA Astrophysics Data System (ADS)

    Kasprzhitskii, A. S.; Lazorenko, G. I.; Sulavko, S. N.; Yavna, V. A.; Kochur, A. G.

    2016-09-01

    The dependence of the Si-O stretching vibration line intensity in the IR spectrum of kaolinite on the humidity of this mineral has been experimentally investigated. The experimental data were interpreted on the basis of density functional theory (DFT) calculations with allowance for the real crystallographic features of the kaolinite sample, determined by structural analysis. Some specific features of the intensity behavior in the plastic state are revealed, which can be used to develop techniques for determining its limits. The differences in the O-H bond lengths and H-O-H angles for the H2O molecules adsorbed by basal surfaces and located in the porous space of the mineral are determined. Based on the DFT data, it was found that bond lengths and bond angles for a water molecule adsorbed on the siloxane surface are systematically smaller than for a water molecule adsorbed on the hydroxyl surface.

  10. 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.

  11. 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.

  12. 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.

  13. Jupiter’s Deep Cloud Structure Revealed Using Keck Observations of Spectrally Resolved Line Shapes

    NASA Astrophysics Data System (ADS)

    Bjoraker, G. L.; Wong, M. H.; de Pater, I.; Ádámkovics, M.

    2015-09-01

    Technique: We present a method to determine the pressure at which significant cloud opacity is present between 2 and 6 bars on Jupiter. We use (a) the strength of a Fraunhofer absorption line in a zone to determine the ratio of reflected sunlight to thermal emission, and (b) pressure-broadened line profiles of deuterated methane (CH3D) at 4.66 μm to determine the location of clouds. We use radiative transfer models to constrain the altitude region of both the solar and thermal components of Jupiter’s 5 μm spectrum. Results: For nearly all latitudes on Jupiter the thermal component is large enough to constrain the deep cloud structure even when upper clouds are present. We find that hot spots, belts, and high latitudes have broader line profiles than do zones. Radiative transfer models show that hot spots in the North Equatorial Belt and South Equatorial Belt (SEB) typically do not have opaque clouds at pressures greater than 2 bars. The South Tropical Zone (STZ) at 32{}^\\circ S has an opaque cloud top between 4 and 5 bars. From thermochemical models this must be a water cloud. We measured the variation of the equivalent width of CH3D with latitude for comparison with Jupiter’s belt-zone structure. We also constrained the vertical profile of H2O in an SEB hot spot and in the STZ. The hot spot is very dry for P < 4.5 bars and then follows the H2O profile observed by the Galileo Probe. The STZ has a saturated H2O profile above its cloud top between 4 and 5 bars.

  14. 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

  15. Investigation of the steric structure of optically active 2-(x-benzylidene)-p-menthan-3-ones by dipole-moment, PMR-spectral, and IR-spectral methods

    SciTech Connect

    Kutulya, L.A.; Pivnenko, N.S.; Nemchenok, I.B.; Khandrimailova, T.V.; Semenkova, G.P.; Biba, V.I.; Tishchenko, V.G.

    1987-08-10

    On the basis of dipole-moment and PMR-spectral data the E configuration of the cinnamoyl fragment of molecules of optically active 2-benzylidene-p-menthan-3-ones was established. By means of PMR and IR spectroscopy experimental proofs were obtained of deviation from coplanarity of the separate parts of the cinnamoyl system in the molecules investigated. It was shown that the cinnamoyl fragment of the molecules of 2-benzylidene-p-menthan-3-ones is more aplanar than in the case of the model ..pi..-isoelectronic 2-benzylidenecyclo-hexanone systems. By means of PMR the preferential axial orientation of the methyl group and equatorial orientation of the isopropyl group in the cyclohexanone system of molecules of 2-benzylidene-p-methan-3-ones was established.

  16. 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.

  17. 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.

  18. Structural and spectral properties of a zinc(II) coordination polymer: a combined experimental and theoretical study.

    PubMed

    Hao, Jin-Ming; Li, Guang-Yue; Li, Yue-Hua; Cui, Guang Hua

    2014-10-15

    A novel 1D zinc(II) coordination polymer [Zn(bbbm)Cl2]n (where bbbm=1,4-bis(N-benzimidazolyl)butane) was synthetized by ZnCl2 and bbbm ligand under hydrothermal conditions, and its structural and spectral properties were studied by both experimental and theoretical techniques. The center zinc(II) ion displays four-coordinated in a tetrahedral geometry by two chloride anions and two N atoms of distinct bbbm ligands. Adjacent chains are further connected into a 2D layer structure through π-π stacking interactions. Vibrational frequencies of [Zn(bbbm)Cl2]n have been calculated using DFT/B3LYP/TZVP method, and well reproduced IR data. Furthermore, the vertical excitation energies from time-dependent DFT calculation confirmed that the fluorescent peaks at 385nm and 450nm could respectively be assigned to the π→π(*) transition within the bbbm ligands and π→n transition from chloride anion to bbbm ligand.

  19. 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.

  20. Structure and spectral properties of the silver-containing high-silica glasses

    NASA Astrophysics Data System (ADS)

    Girsova, M. A.; Golovina, G. F.; Anfimova, I. N.; Arsent'ev, M. Yu; Antropova, T. V.

    2016-08-01

    Silver-containing high-silica glasses were synthesized by an impregnation of the silica porous glasses (PGs) first with AgNO3 aqueous solution (with or without the presence of the sensitizers, such as Cu(NO3)2 or Ce(NO3)3), next in the mixed halide salt (NH4Cl, KBr, KI) solution. Then some part of the samples was sintered at the temperatures from 850 to 900°C up to closing of the pores. The structure of glasses was studied by UV-VIS-NIR and IR spectroscopy and X-ray diffraction (XRD) techniques. According to XRD data the silver-containing high-silica glasses contain the AgBr, AgI, Ag3PO4, (CuBr)0.75(CuI)0.25 phases. IR spectra confirmed B-O-B, Si- O-Si, P-O-P, O-P-O, O-B-O bonds, (PO4)3- and P-O- groups in glasses.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. Supramolecular structure and substituents effect on the spectral studies of dioxouranium(VI) azodyes complexes

    NASA Astrophysics Data System (ADS)

    Diab, M. A.; El-Bindary, A. A.; El-Sonbati, A. Z.; Salem, O. L.

    2012-01-01

    The synthesis of several coordination azo compounds of dioxouranium(VI) heterochelates with bidentate azo compounds derived from 4-alkylphenylazo-5-sulfo-8-hydroxyquinoline (HL n) ligands, are described. The ligands and structural composition of azo complexes were confirmed and characterized by various physico-chemical techniques. The bonding sites of the azo compounds are deduced from IR and 1H NMR spectra and the ligands were found to bond to the UO22+ ion in a bidentate fashion. The ligands obtained contain N dbnd N and phenolic functional groups in different positions with respect to the quinoline group. IR spectra show that the azo compounds (HL n) acts as a monobasic bidentate ligand by coordinating via the azo nitrogen atom of azodye ( sbnd N dbnd N sbnd ) and oxygen atom of the phenolic group forming thereby a six-membered chelating ring and concomitant formation of an intramolecular hydrogen bond. The υ3 frequency of UO22+ has been shown to be an excellent molecular probe for studying the coordinating power of the ligands. The values of υ3 of the prepared complexes containing UO22+ were successfully used to calculate the force constant, FUO (1n 10 -8 N/Å) and the bond length RUO (in Å) of the U sbnd O bond. A strategy based upon both theoretical and experimental investigations has been adopted. The theoretical aspects are described in terms of the well-known theory of 5d-4f transitions. Wilson's, matrix method, Badger's formula, and Jones and El-Sonbati equations were used to calculate the U sbnd O bond distances from the values of the stretching and interaction force constants. The most probable correlation between U sbnd O force constant to U sbnd O bond distance were satisfactorily discussed in term of Badger's rule and the equations suggested by Jones and El-Sonbati. The effect of Hamette's constant is also discussed.

  9. 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

  10. 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.

  11. 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.

  12. Synthesis, spectral, crystal structure, thermal behavior, antimicrobial and DNA cleavage potential of two octahedral cadmium complexes: a supramolecular structure.

    PubMed

    Montazerozohori, M; Musavi, S A; Masoudiasl, A; Naghiha, A; Dusek, M; Kucerakova, M

    2015-02-25

    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, (1)H and (13)C 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.

  13. 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.

  14. 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.

  15. A comparative study of reflectance spectral indices and digital camera imagery to quantify in-vivo foliar chlorophyll concentration in common New England forest species

    NASA Astrophysics Data System (ADS)

    Gagnon, Michael T.

    Quantifying foliar chlorophyll content is an important procedure in ecosystem studies. Established extraction techniques for quantifying chlorophyll concentration were compared to hyperspectral reflectance indices collected with a GER2600 spectroradiometer, and digital image indices derived from digital camera imagery. Findings show REIP:(R 2=0.52) is a strong indicator reflectance changes associated with plant stress, but RE3/RE2:(R2=0.72), FD715/FD705:(R2=0.77) and CRI red-edge(d) :(R2=0.73) predicted differences in chlorophyll concentration across a range of species more accurately. Many spectral indices predict chlorophyll concentrations more accurately than the REIP, but fail to document the blue-shift associated with foliar stress. Camera imagery results show gray card normalized percent red (R-GC)/( R+GC):(R2=0.63) and percent green (G-GC)/(G+GC):(R 2=0.68) to be strong predictors of chlorophyll concentration across multiple species. For individual species (%Red-%Blue)/(%Red+%Blue) or ( RvB:%R) is a reliable camera index that tracks phenological changes in chlorophyll accurately. Pearson's r across the 2008 growing season for black oak (N=40) was (R2=-0.95), and sugar maple (N=33) was (R2=-0.64).

  16. Comparative study of Poincaré plot analysis using short electroencephalogram signals during anaesthesia with spectral edge frequency 95 and bispectral index.

    PubMed

    Hayashi, K; Yamada, T; Sawa, T

    2015-03-01

    The return or Poincaré plot is a non-linear analytical approach in a two-dimensional plane, where a timed signal is plotted against itself after a time delay. Its scatter pattern reflects the randomness and variability in the signals. Quantification of a Poincaré plot of the electroencephalogram has potential to determine anaesthesia depth. We quantified the degree of dispersion (i.e. standard deviation, SD) along the diagonal line of the electroencephalogram-Poincaré plot (named as SD1/SD2), and compared SD1/SD2 values with spectral edge frequency 95 (SEF95) and bispectral index values. The regression analysis showed a tight linear regression equation with a coefficient of determination (R(2) ) value of 0.904 (p < 0.0001) between the Poincaré index (SD1/SD2) and SEF95, and a moderate linear regression equation between SD1/SD2 and bispectral index (R(2)  = 0.346, p < 0.0001). Quantification of the Poincaré plot tightly correlates with SEF95, reflecting anaesthesia-dependent changes in electroencephalogram oscillation.

  17. [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.

  18. [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

  19. Comparative angle-resolved photoemission spectroscopy study of CaRuO3 and SrRuO3 thin films: Pronounced spectral weight transfer and possible precursor of lower Hubbard band

    NASA Astrophysics Data System (ADS)

    Yang, H. F.; Fan, C. C.; Liu, Z. T.; Yao, Q.; Li, M. Y.; Liu, J. S.; Jiang, M. H.; Shen, D. W.

    2016-09-01

    In the prototypical 4 d system (Sr ,Ca ) RuO3 , the degree and origin of electron correlations, and how they correlate with physical properties, still remain elusive, though extensive studies have been performed. In this work we present a comparative electronic structure study of high-quality epitaxial CaRuO3 and SrRuO3 thin films, by means of reactive molecular beam epitaxy and in situ angle-resolved photoemission spectroscopy. We found that while SrRuO3 possesses sharp features signaling the Fermi liquid state, the isostructural CaRuO3 exhibits broad features and its spectral weight is markedly transferred from the Fermi level to -1.2 eV forming a "hump" structure which resembles the Mott-Hubbard system (Sr ,Ca ) VO3 . We suggest that this hump is the precursor of the lower Hubbard band, and the U /W (U and W represent the on-site Coulomb interactions and bandwidth, respectively) of our CaRuO3 thin film is much larger than that of SrRuO3. In addition, we discuss the origin of electron correlations as well as the ferromagnetism in SrRuO3 which is absent in CaRuO3. Our findings put constraints on future studies, and also show that perovskite ruthenates are indeed an experimentally tunable system for the study of electron correlations.

  20. 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.

    PubMed

    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, (1)H and (13)C 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 NH⋯N, CH⋯N and CH⋯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. PMID:25528511

  1. 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.

  2. Human-structure interaction effects on the maximum dynamic response based on an equivalent spectral model for pedestrian-induced loading

    NASA Astrophysics Data System (ADS)

    Bassoli, E.; Van Nimmen, K.; Vincenzi, L.; Van den Broeck, P.

    2016-09-01

    This paper investigates the effects of the human-structure interaction (HSI) on the dynamic response based on a spectral model for vertical pedestrian-induced forces. The spectral load model proposed in literature can be applied for the vibration serviceability analysis of footbridges subjected to unrestricted pedestrian traffic as well as in crowded conditions, however, in absence of HSI phenomena. To allow for a more accurate prediction of the maximum structural response, the present study in addition accounts for the vertical mechanical interaction between pedestrians, represented by simple lumped parameter models, and the supporting structure. By applying the classic methods of linear random dynamics, the maximum dynamic response is evaluated based on the analytical expression of the spectral model of the loading and the frequency response function (FRF) of the coupled system. The most significant HSI-effect is in the increase of the effective damping ratio of the coupled system that leads to a reduction of the structural response. However, in some cases the effect of the change in the frequency of the coupled system is more significant, whereby this results into a higher structural response when the HSI-effects are accounted for.

  3. 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.

  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. Comparative modeling: the state of the art and protein drug target structure prediction.

    PubMed

    Liu, Tianyun; Tang, Grace W; Capriotti, Emidio

    2011-07-01

    The goal of computational protein structure prediction is to provide three-dimensional (3D) structures with resolution comparable to experimental results. Comparative modeling, which predicts the 3D structure of a protein based on its sequence similarity to homologous structures, is the most accurate computational method for structure prediction. In the last two decades, significant progress has been made on comparative modeling methods. Using the large number of protein structures deposited in the Protein Data Bank (~65,000), automatic prediction pipelines are generating a tremendous number of models (~1.9 million) for sequences whose structures have not been experimentally determined. Accurate models are suitable for a wide range of applications, such as prediction of protein binding sites, prediction of the effect of protein mutations, and structure-guided virtual screening. In particular, comparative modeling has enabled structure-based drug design against protein targets with unknown structures. In this review, we describe the theoretical basis of comparative modeling, the available automatic methods and databases, and the algorithms to evaluate the accuracy of predicted structures. Finally, we discuss relevant applications in the prediction of important drug target proteins, focusing on the G protein-coupled receptor (GPCR) and protein kinase families.

  6. Spectrally nonselective holographic objective

    NASA Astrophysics Data System (ADS)

    Wardosanidze, Zurab V.

    1991-10-01

    Reflection holograms and holographic optical elements fabricated by the Denisyuk method are spectrally selective. In certain applications there may be a need for the development of holographic structures that are not selective in terms of the spectral composition of the reconstructing light. This paper describes the possibility of creating spectral nonselective optical elements and reflection holograms on a dichromate gelatin layer (DGL). The essential condition for achieving nonselectivity in this case is a strong absorption of actinic radiation in the initial emulsion layer conditioning the strongly damping character of the summary field in thickness.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. International comparability in spectroscopic measurements of protein structure by circular dichroism: CCQM-P59.1

    NASA Astrophysics Data System (ADS)

    Ravi, Jascindra; Rakowska, Paulina D.; Garfagnini, Tommaso; Baron, Bruno; Charlet, Philippe; Jones, Christopher; Milev, Stoyan; DeSa Lorenz, Julie; Plusquellic, David; Wien, Frank; Wu, Liqing; Meuse, Curtis W.; Knight, Alex E.

    2010-12-01

    Circular dichroism (CD) is a spectroscopic technique that is widely used to obtain information about protein structure, and hence is an important tool with many applications, including the characterization of biopharmaceuticals. A previous inter-laboratory study, CCQM-P59, showed that there was a poor level of comparability between laboratories in CD spectroscopy. In a follow-up study reported here, we achieved our goal of demonstrating improved comparability and data quality, primarily by addressing the problems identified in the previous study, which included cell path-length measurement, instrument calibration and good practice in general. Multivariate analysis techniques (principal component analysis and soft independent modelling of class analogies) were shown to be useful in comparing large spectral data sets and in classifying spectra. However, our results also show that there is more work to be done to improve confidence in the technique as the discrepancies observed were partially due to systematic effects, which the statistical approaches do not consider. We therefore conclude that there is a need for an improved understanding of the uncertainties in CD measurement.

  14. 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

  15. [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

  16. Infrared, vibrational circular dichroism, and Raman spectral simulations for β-sheet structures with various isotopic labels, interstrand, and stacking arrangements using density functional theory.

    PubMed

    Welch, William R W; Kubelka, Jan; Keiderling, Timothy A

    2013-09-12

    Infrared (IR), Raman, and vibrational circular dichroism (VCD) spectral variations for different β-sheet structures were studied using simulations based on density functional theory (DFT) force field and intensity computations. The DFT vibrational parameters were obtained for β-sheet fragments containing nine-amides and constrained to a variety of conformations and strand arrangements. These were subsequently transferred onto corresponding larger β-sheet models, normally consisting of five strands with ten amides each, for spectral simulations. Further extension to fibril models composed of multiple stacked β-sheets was achieved by combining the transfer of DFT parameters for each sheet with dipole coupling methods for interactions between sheets. IR spectra of the amide I show different splitting patterns for parallel and antiparallel β-sheets, and their VCD, in the absence of intersheet stacking, have distinct sign variations. Isotopic labeling by (13)C of selected residues yields spectral shifts and intensity changes uniquely sensitive to relative alignment of strands (registry) for antiparallel sheets. Stacking of multiple planar sheets maintains the qualitative spectral character of the single sheet but evidences some reduction in the exciton splitting of the amide I mode. Rotating sheets with respect to each other leads to a significant VCD enhancement, whose sign pattern and intensity is dependent on the handedness and degree of rotation. For twisted β-sheets, a significant VCD enhancement is computed even for sheets stacked with either the same or opposite alignments and the inter-sheet rotation, depending on the sense, can either further increase or weaken the enhanced VCD intensity. In twisted, stacked structures (without rotation), similar VCD amide I patterns (positive couplets) are predicted for both parallel and antiparallel sheets, but different IR intensity distributions still enable their differentiation. Our simulation results prove useful

  17. 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)

  18. Finite difference time domain modeling of finite-sized electromagnetic source over periodic structure via a plane wave spectral expansion approach

    NASA Astrophysics Data System (ADS)

    Qiang, Rui; Chen, Ji; Yang, Fan

    2010-10-01

    A novel three-dimensional time domain method is developed to study interactions between finite-sized electromagnetic sources and infinite periodic structures. The method is based on a periodic finite difference time domain method combined with the spectral expansion of electromagnetic sources. Using this method, only a single periodic cell needs to be modeled in finite difference time domain simulations. The convergence, guidelines on using the algorithm, and the acceleration scheme for the algorithm are discussed. Several periodic structures are simulated by this proposed method. It is shown that this method can significantly reduce the required computer memory and computational time.

  19. 1. COMPARATIVE VIEW OF THREE RESIDENTIAL STRUCTURES, 203 1/2 TO ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. COMPARATIVE VIEW OF THREE RESIDENTIAL STRUCTURES, 203 1/2 TO 205 WHITTIER, BUILT IN 1905, NORTH FRONTS LOOKING SOUTH - Joseph & Emma May Hoover House, 203 1/2 West Whittier Avenue, Altoona, Blair County, PA

  20. 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…

  1. 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

  2. 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

  3. Biosimilar structural comparability assessment by NMR: from small proteins to monoclonal antibodies

    NASA Astrophysics Data System (ADS)

    Japelj, Boštjan; Ilc, Gregor; Marušič, Jaka; Senčar, Jure; Kuzman, Drago; Plavec, Janez

    2016-08-01

    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.

  4. 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.

  5. Comparative analysis of secondary structure of insect mitochondrial small subunit ribosomal RNA using maximum weighted matching.

    PubMed

    Page, R D

    2000-10-15

    Comparative analysis is the preferred method of inferring RNA secondary structure, but its use requires considerable expertise and manual effort. As the importance of secondary structure for accurate sequence alignment and phylogenetic analysis becomes increasingly realised, the need for secondary structure models for diverse taxonomic groups becomes more pressing. The number of available structures bears little relation to the relative diversity or importance of the different taxonomic groups. Insects, for example, comprise the largest group of animals and yet are very poorly represented in secondary structure databases. This paper explores the utility of maximum weighted matching (MWM) to help automate the process of comparative analysis by inferring secondary structure for insect mitochondrial small subunit (12S) rRNA sequences. By combining information on correlated changes in substitutions and helix dot plots, MWM can rapidly generate plausible models of secondary structure. These models can be further refined using standard comparative techniques. This paper presents a secondary structure model for insect 12S rRNA based on an alignment of 225 insect sequences and an alignment for 16 exemplar insect sequences. This alignment is used as a template for a web server that automatically generates secondary structures for insect sequences.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. Comparative structural analysis of eukaryotic flagella and cilia from Chlamydomonas, Tetrahymena, and sea urchins.

    PubMed

    Pigino, Gaia; Maheshwari, Aditi; Bui, Khanh Huy; Shingyoji, Chikako; Kamimura, Shinji; Ishikawa, Takashi

    2012-05-01

    Although eukaryotic flagella and cilia all share the basic 9+2 microtubule-organization of their internal axonemes, and are capable of generating bending-motion, the waveforms, amplitudes, and velocities of the bending-motions are quite diverse. To explore the structural basis of this functional diversity of flagella and cilia, we here compare the axonemal structure of three different organisms with widely divergent bending-motions by electron cryo-tomography. We reconstruct the 3D structure of the axoneme of Tetrahymena cilia, and compare it with the axoneme of the flagellum of sea urchin sperm, as well as with the axoneme of Chlamydomonas flagella, which we analyzed previously. This comparative structural analysis defines the diversity of molecular architectures in these organisms, and forms the basis for future correlation with their different bending-motions. PMID:22406282

  11. Comparative structural analysis of eukaryotic flagella and cilia from Chlamydomonas, Tetrahymena, and sea urchins.

    PubMed

    Pigino, Gaia; Maheshwari, Aditi; Bui, Khanh Huy; Shingyoji, Chikako; Kamimura, Shinji; Ishikawa, Takashi

    2012-05-01

    Although eukaryotic flagella and cilia all share the basic 9+2 microtubule-organization of their internal axonemes, and are capable of generating bending-motion, the waveforms, amplitudes, and velocities of the bending-motions are quite diverse. To explore the structural basis of this functional diversity of flagella and cilia, we here compare the axonemal structure of three different organisms with widely divergent bending-motions by electron cryo-tomography. We reconstruct the 3D structure of the axoneme of Tetrahymena cilia, and compare it with the axoneme of the flagellum of sea urchin sperm, as well as with the axoneme of Chlamydomonas flagella, which we analyzed previously. This comparative structural analysis defines the diversity of molecular architectures in these organisms, and forms the basis for future correlation with their different bending-motions.

  12. A COMPARATIVE STUDY ON SPECTRAL ENERGETICS BETWEEN THE NCEP reanalysisII in current climate AND MODEL ECHAM5 in future scenarios

    NASA Astrophysics Data System (ADS)

    Aranha, A. F.; Veiga, J. P.

    2013-12-01

    Saltzman (1957) starting Lorenz Cycle (1955) derived a set of equations that show the energy contained in the basic state and the disturbed atmosphere, decomposing in various fields disturbance wave type, so as to quantify and analyze the energy of these disorders according to their number or wavelength. Based on the methodology Saltzman, this paper aims a comparative study between the energy of the disturbed state between the NCEP reanalysis-II for the current weather conditions and model ECHAM5 scenarios for future conditions of increased concentration of greenhouse gases (RCP26, RCP45 and RCP85), considering the terms of the generation of available potential energy to nth wave due to diabatic heating, represented by (Gn), the potential energy of nth wave (Pn) and kinetic energy of nth wave (Kn), as well as the conversion of energy between kinetic energy and potential energy nth wave of nth wave, given by (Cn). Two data sets were used in the calculation of the aforementioned terms. For the data set of NCEP and ECHAM5 were used variables, temperature (T), orthogonal wind components (u, v, w) and geopotential height (L), considering daily shared values on a regular grid with spatial resolutions of 2,5 x 2.5 and 1.875 x 1.875 graus, distributed on 12 and 15 levels of pressure (1000.0, 925.0, 850.0, 700.0, 600.0, 500.0, 400.0, 300.0, 250.0, 200.0, 150.0, 100.0 hPa), (1000.0, 850.0, 700.0, 500.0, 250.0, 150.0, 100.0, 70.0, 50.0, 30.0, 10.0, 3.0, 1.0, 0.3, 0.1 hPa) for the period of 1979-1999 and 2090-2100, respectively. The results show that most of the kinetic energy of disturbance to nth waves is concentrated in the first 15 wave numbers, both for the weather-NCEP II as to ECHAM5, having more significant increase in the profile and having a RCP85 energy cascade. This increase in kinetic energy was expected due to the increased energy in the system. For Pn, increasing the potential energy is also expected in view of the increased diabatic heating, but the energy jump

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Spectral, structural elucidation and coordination abilities of Co(II) and Mn(II) coordination entities of 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene.

    PubMed

    Rajiv, Kumar; Rajni, Johar

    2011-09-01

    Designing tactics were tailored and followed by synthetic and formulation methodologies to prepare 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene. Spectral techniques (MS, infrared, 1H NMR, 13C NMR, electronic and EPR), physiochemical measurements (elemental analysis, molar conductance and magnetic susceptibility), electrochemistry (cyclic voltammetry) and classical mechanics (molecular modeling) were employed for structural elucidation of Co(II) and Mn(II) coordination entities having N2O4 chromophore. Comparative spectral analysis revealed legating nature of N2O4 donor macrocycle and confirmed host/guest connectivity between ligand and metal(s). Mass spectrometry (MS) determined 1:1 stoichiometry in CEs. Further electrochemical study confirmed change in oxidation and reduction patterns of CEs. Inhibiting potential (antifungal screened against Aspergillus flavus) showed enhanced antimicrobial properties of CEs as compared to ligand. Molecular modeling was employed to find out different molecular features along with their stabilization energies.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Structural, spectral, NLO and MEP analysis of the [MgO₂Ti₂(OPr(i)ⁱⁱ)₆], [MgO₂Ti₂(OPr(i)ⁱ)₂(acac)₄] and [MgO₂Ti₂(OPr(i)ⁱ)2(bzac)₄] by DFT method.

    PubMed

    Sayin, Koray; Karakaş, Duran

    2015-06-01

    Quantum chemical calculations are performed on [MgO2Ti2(OPr(i))6] and [MgO2Ti2(OPr(i))2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, (1)H and (13)C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated. PMID:25754394

  4. Structural, spectral, NLO and MEP analysis of the [MgO₂Ti₂(OPr(i)ⁱⁱ)₆], [MgO₂Ti₂(OPr(i)ⁱ)₂(acac)₄] and [MgO₂Ti₂(OPr(i)ⁱ)2(bzac)₄] by DFT method.

    PubMed

    Sayin, Koray; Karakaş, Duran

    2015-06-01

    Quantum chemical calculations are performed on [MgO2Ti2(OPr(i))6] and [MgO2Ti2(OPr(i))2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, (1)H and (13)C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated.

  5. 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.

  6. [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

  7. [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

  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. Spectral energy distribution simulations of a possible ring structure around the young, red brown dwarf G 196-3 B

    NASA Astrophysics Data System (ADS)

    Zakhozhay, Olga V.; Zapatero Osorio, María Rosa; Béjar, Víctor J. S.; Boehler, Yann

    2016-09-01

    The origin of the very red optical and infrared colours of intermediate-age (˜10-500 Myr) L-type dwarfs remains unknown. It has been suggested that low-gravity atmospheres containing large amounts of dust may account for the observed reddish nature. We explored an alternative scenario by simulating protoplanetary and debris discs around G 196-3 B, which is an L3 young brown dwarf with a mass of ˜15 MJup and an age in the interval 20-300 Myr. The best-fit solution to G 196-3 B's photometric spectral energy distribution from optical wavelengths through 24 μm corresponds to the combination of an unreddened L3 atmosphere (Teff ≈ 1870 K) and a warm (≈ 1280 K), narrow (≈ 0.07-0.11 R⊙) debris disc located at very close distances (≈ 0.12-0.20 R⊙) from the central brown dwarf. This putative, optically thick, dusty belt, whose presence is compatible with the relatively young system age, would have a mass ≥7 × 10-10 M⊕ comprised of sub-micron/micron characteristic dusty particles with temperatures close to the sublimation threshold of silicates. Considering the derived global properties of the belt and the disc-to-brown dwarf mass ratio, the dusty ring around G 196-3 B may resemble the rings of Neptune and Jupiter, except for its high temperature and thick vertical height (≈6 × 103 km). Our inferred debris disc model is able to reproduce G 196-3 B's spectral energy distribution to a satisfactory level of achievement.

  10. 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.…

  11. Linguistic Structure and Non-linguistic Cognition: English and Russian Blues Compared.

    ERIC Educational Resources Information Center

    Laws, Glynis; And Others

    1995-01-01

    Investigates the influence of linguistic structure on non-linguistic cognition by comparing Russian and English behavior on tasks involving the color blue. Russians, who differentiate this region into "dark blue" and "light blue," were expected to separate blues more often than English subjects for whom the colors belong to one lexical category.…

  12. The Company That Words Keep: Comparing the Statistical Structure of Child- versus Adult-Directed Language

    ERIC Educational Resources Information Center

    Hills, Thomas

    2013-01-01

    Does child-directed language differ from adult-directed language in ways that might facilitate word learning? Associative structure (the probability that a word appears with its free associates), contextual diversity, word repetitions and frequency were compared longitudinally across six language corpora, with four corpora of language directed at…

  13. 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…

  14. Estimating, Testing, and Comparing Specific Effects in Structural Equation Models: The Phantom Model Approach

    ERIC Educational Resources Information Center

    Macho, Siegfried; Ledermann, Thomas

    2011-01-01

    The phantom model approach for estimating, testing, and comparing specific effects within structural equation models (SEMs) is presented. The rationale underlying this novel method consists in representing the specific effect to be assessed as a total effect within a separate latent variable model, the phantom model that is added to the main…

  15. 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.

  16. Comparative genomics reveals 104 candidate structured RNAs from bacteria, archaea, and their metagenomes

    PubMed Central

    2010-01-01

    Background Structured noncoding RNAs perform many functions that are essential for protein synthesis, RNA processing, and gene regulation. Structured RNAs can be detected by comparative genomics, in which homologous sequences are identified and inspected for mutations that conserve RNA secondary structure. Results By applying a comparative genomics-based approach to genome and metagenome sequences from bacteria and archaea, we identified 104 candidate structured RNAs and inferred putative functions for many of these. Twelve candidate metabolite-binding RNAs were identified, three of which were validated, including one reported herein that binds the coenzyme S-adenosylmethionine. Newly identified cis-regulatory RNAs are implicated in photosynthesis or nitrogen regulation in cyanobacteria, purine and one-carbon metabolism, stomach infection by Helicobacter, and many other physiological processes. A candidate riboswitch termed crcB is represented in both bacteria and archaea. Another RNA motif may control gene expression from 3'-untranslated regions of mRNAs, which is unusual for bacteria. Many noncoding RNAs that likely act in trans are also revealed, and several of the noncoding RNA candidates are found mostly or exclusively in metagenome DNA sequences. Conclusions This work greatly expands the variety of highly structured noncoding RNAs known to exist in bacteria and archaea and provides a starting point for biochemical and genetic studies needed to validate their biologic functions. Given the sustained rate of RNA discovery over several similar projects, we expect that far more structured RNAs remain to be discovered from bacterial and archaeal organisms. PMID:20230605

  17. ModeRNA: a tool for comparative modeling of RNA 3D structure

    PubMed Central

    Rother, Magdalena; Rother, Kristian; Puton, Tomasz; Bujnicki, Janusz M.

    2011-01-01

    RNA is a large group of functionally important biomacromolecules. In striking analogy to proteins, the function of RNA depends on its structure and dynamics, which in turn is encoded in the linear sequence. However, while there are numerous methods for computational prediction of protein three-dimensional (3D) structure from sequence, with comparative modeling being the most reliable approach, there are very few such methods for RNA. Here, we present ModeRNA, a software tool for comparative modeling of RNA 3D structures. As an input, ModeRNA requires a 3D structure of a template RNA molecule, and a sequence alignment between the target to be modeled and the template. It must be emphasized that a good alignment is required for successful modeling, and for large and complex RNA molecules the development of a good alignment usually requires manual adjustments of the input data based on previous expertise of the respective RNA family. ModeRNA can model post-transcriptional modifications, a functionally important feature analogous to post-translational modifications in proteins. ModeRNA can also model DNA structures or use them as templates. It is equipped with many functions for merging fragments of different nucleic acid structures into a single model and analyzing their geometry. Windows and UNIX implementations of ModeRNA with comprehensive documentation and a tutorial are freely available. PMID:21300639

  18. 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

  19. 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.

  20. [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

  1. 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.

  2. "Ion spectral gaps" and stationary "Nose structures" in the quiet inner magnetosphere: observations from the ION experiment onboard the INTERBALL satellite, modeling and relations between these two phenomena

    NASA Astrophysics Data System (ADS)

    Buzulukova, N.; Ganushkina, N.; Kovrazhkin, R.; Pulkkinen, T.; Sauvaud, J.-A.; Glazunov, A.

    2003-04-01

    We analyze measurements of ion spectral gaps (ISGs) and "nose structures" observed by the ION particle spectrometer onboard the INTERBALL-2 satellite. ISGs are a sharp decreases of H+ flux at a particular narrow energy range, and were first observed by McIlwain (1972) onboard the geostationary satellite ATS-5 during relatively quiet times. Clear examples of ISG in the morning, dayside, evening and nightside sectors of the magnetosphere are selected for detailed analysis and modeling. To obtain a model ISG, the trajectories of ions drifting in the equatorial plane from their nightside source to the observation point were computed for the energy range 0.1-15 keV. It is shown that the ISGs observed by the ION spectrometer throughout the inner magnetosphere are the result of superposition of the two effects: 1. ISGs due to excessive drift time for particular "resonant energy" ions from the source to the observation point; 2. ISGs due to the existence of "forbidden" zones disconnected from the source in a particular energy range. Both factors were described in the literature, but considered separately, while the observed global pattern actually includes both of them but in particular MLT sectors. The term "nose structures" was first introduced by Smith and Hoffman (1974) to describe the penetration of particles H+ in the inner magnetosphere during substorms. From statistical analysis of ION spectrometer observations it is clear seen that the nose structures not only the characteristic of the substorm processes but its are often observed in the quiet magnetosphere. From modeling of observed by ION spectrometer nose structures we conclude that these nose structures are formed together with ISGs from "forbidden" zones, and can be observed in all MLT sectors on L-shells 4.5 - 6. We call this type of nose structures "stationary nose structures" to distinguish its from substorm nose structures, and to underline the formation of stationary nose structures due to motion of H

  3. 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.

  4. 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

  5. Investigations on critical parameters, growth, structural and spectral studies of beta-alaninium picrate (BAP) single crystals

    NASA Astrophysics Data System (ADS)

    Shanthi, D.; Selvarajan, P.; Perumal, S.

    2014-12-01

    Beta-alaninium picrate (BAP) salt has been synthesized and the solubility of the synthesized sample in double distilled water was determined at different temperatures. Solution stability was studied by observing the metastable zone width by employing the polythermal method. Induction period values for different supersaturation ratios at room temperature were determined based on the isothermal method. The nucleation parameters such as critical radius, critical free energy change, interfacial tension, and nucleation rate have been estimated for BAP salt on the basis of the classical nucleation theory. The lattice parameters of the grown BAP crystal were determined using the x-ray diffraction (XRD) technique. The reflection planes of the sample were confirmed by the powder XRD study and diffraction peaks were indexed. Fourier transform infrared spectroscopy and Fourier transform-Raman studies were used to confirm the presence of various functional groups in the BAP crystal. The nonlinear optical property of the grown crystal was studied using the Kurtz-Perry powder technique. UV-visible spectral studies were carried out to understand optical transparency and the type of band gap of the grown BAP crystal.

  6. AB Initio Protein Tertiary Structure Prediction: Comparative-Genetic Algorithm with Graph Theoretical Methods

    SciTech Connect

    Gregurick, S. K.

    2001-04-20

    During the period from September 1, 1998 until September 1, 2000 I was awarded a Sloan/DOE postdoctoral fellowship to work in collaboration with Professor John Moult at the Center for Advanced Research in Biotechnology (CARB). Our research project, ''Ab Initio Protein Tertiary Structure Prediction and a Comparative Genetic algorithm'', yielded promising initial results. In short, the project is designed to predict the native fold, or native tertiary structure, of a given protein by inputting only the primary sequence of the protein (one or three letter code). The algorithm is based on a general learning, or evolutionary algorithm and is called Genetic Algorithm (GAS). In our particular application of GAS, we search for native folds, or lowest energy structures, using two different descriptions for the interactions of the atoms and residues in a given protein sequence. One potential energy function is based on a free energy description, while the other function is a threading potential derived by Moult and Samudrala. This modified genetic algorithm was loosely termed a Comparative Genetic Algorithm and was designed to search for native folded structures on both potential energy surfaces, simultaneously. We tested the algorithm on a series of peptides ranging from 11 to 15 residues in length, which are thought to be independent folding units and thereby will fold to native structures independent of the larger protein environment. Our initial results indicated a modest increase in accuracy, as compared to a standard Genetic Algorithm. We are now in the process of improving the algorithm to increase the sensitivity to other inputs, such as secondary structure requirements. The project did not involve additional students and as of yet, the work has not been published.

  7. 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

  8. The structural basis for optimal performance of oligothiophene-based fluorescent amyloid ligands: conformational flexibility is essential for spectral assignment of a diversity of protein aggregates.

    PubMed

    Klingstedt, Therése; Shirani, Hamid; Åslund, K O Andreas; Cairns, Nigel J; Sigurdson, Christina J; Goedert, Michel; Nilsson, K Peter R

    2013-07-29

    Protein misfolding diseases are characterized by deposition of protein aggregates, and optical ligands for molecular characterization of these disease-associated structures are important for understanding their potential role in the pathogenesis of the disease. Luminescent conjugated oligothiophenes (LCOs) have proven useful for optical identification of a broader subset of disease-associated protein aggregates than conventional ligands, such as thioflavin T and Congo red. Herein, the molecular requirements for achieving LCOs able to detect nonthioflavinophilic Aβ aggregates or non-congophilic prion aggregates, as well as spectrally discriminate Aβ and tau aggregates, were investigated. An anionic pentameric LCO was subjected to chemical engineering by: 1) replacing thiophene units with selenophene or phenylene moieties, or 2) alternating the anionic substituents along the thiophene backbone. In addition, two asymmetric tetrameric ligands were generated. Overall, the results from this study identified conformational freedom and extended conjugation of the conjugated backbone as crucial determinants for obtaining superior thiophene-based optical ligands for sensitive detection and spectral assignment of disease-associated protein aggregates.

  9. A comparative study of electronic structure and bonding in transition metal monocarbides

    NASA Astrophysics Data System (ADS)

    Soni, Pooja; Pagare, Gitanjali; Sanyal, Sankar P.; Rajagopalan, M.

    2012-07-01

    The structural, electronic, elastic and bonding properties of four transition metal carbides, ScC, YC (group III), VC and NbC (group V), have been investigated systematically using the first principles density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange correlation has been used for the calculation of the total energy. The ground state properties, such as equilibrium lattice constant, bulk modulus, are computed and compared with theoretical and experimental data. The electronic and bonding patterns of the two groups of compounds have been analyzed quantitatively and compared with the available data. It is clear from band structures that all the four transition metal monocarbides are metallic in nature. Analysis of elastic constants reveals that the carbides of group III are ductile in nature while those of group V are brittle.

  10. The leader peptide of mutacin 1140 has distinct structural components compared to related class I lantibiotics.

    PubMed

    Escano, Jerome; Stauffer, Byron; Brennan, Jacob; Bullock, Monica; Smith, Leif

    2014-12-01

    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.

  11. Comprehensive characterization of complex structural variations in cancer by directly comparing genome sequence reads.

    PubMed

    Moncunill, Valentí; Gonzalez, Santi; Beà, Sílvia; Andrieux, Lise O; Salaverria, Itziar; Royo, Cristina; Martinez, Laura; Puiggròs, Montserrat; Segura-Wang, Maia; Stütz, Adrian M; Navarro, Alba; Royo, Romina; Gelpí, Josep L; Gut, Ivo G; López-Otín, Carlos; Orozco, Modesto; Korbel, Jan O; Campo, Elias; Puente, Xose S; Torrents, David

    2014-11-01

    The development of high-throughput sequencing technologies has advanced our understanding of cancer. However, characterizing somatic structural variants in tumor genomes is still challenging because current strategies depend on the initial alignment of reads to a reference genome. Here, we describe SMUFIN (somatic mutation finder), a single program that directly compares sequence reads from normal and tumor genomes to accurately identify and characterize a range of somatic sequence variation, from single-nucleotide variants (SNV) to large structural variants at base pair resolution. Performance tests on modeled tumor genomes showed average sensitivity of 92% and 74% for SNVs and structural variants, with specificities of 95% and 91%, respectively. Analyses of aggressive forms of solid and hematological tumors revealed that SMUFIN identifies breakpoints associated with chromothripsis and chromoplexy with high specificity. SMUFIN provides an integrated solution for the accurate, fast and comprehensive characterization of somatic sequence variation in cancer. PMID:25344728

  12. Comparing the factor structure of the Wisconsin Schizotypy Scales and the Schizotypal Personality Questionnaire.

    PubMed

    Gross, Georgina M; Mellin, Juliann; Silvia, Paul J; Barrantes-Vidal, Neus; Kwapil, Thomas R

    2014-10-01

    Schizotypy is a multidimensional construct that captures the expression of schizophrenic symptoms and impairment from subclinical levels to full-blown psychosis. The present study examined the comparability of the factor structure of 2 leading psychometric measures of schizotypy: the Wisconsin Schizotypy Scales (WSS) and the Schizotypal Personality Questionnaire (SPQ). Both the SPQ and WSS purportedly capture the multidimensional structure of schizotypy; however, whether they are measuring comparable factors has not been empirically demonstrated. This study provided support for a 2-factor model with positive and negative factors underlying the WSS; however, contrary to previous findings, the best fit for the SPQ was for a 4-factor model using confirmatory factor analysis, and a 2-factor model using exploratory factor analysis. The WSS factors were relatively distinct, whereas those underlying the SPQ showed high overlap. The WSS positive and SPQ cognitive-perceptual factors appeared to tap comparable constructs. However, the WSS negative and SPQ interpersonal factors appeared to tap somewhat different constructs based on their correlation and their patterns of associations with other schizotypy dimensions and the Five-Factor Model-suggesting that the SPQ interpersonal factor may not adequately tap negative or deficit schizotypy. Although the SPQ offers the advantage over the WSS of having a disorganization factor, it is not clear that this SPQ factor is actually distinct from positive schizotypy. Existing measures should be used with caution and new measures based on a priori theories are necessary to further understand the factor structure of schizotypy.

  13. 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.

  14. Comparative 3D genome structure analysis of the fission and the budding yeast.

    PubMed

    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.

  15. ModBase, a database of annotated comparative protein structure models, and associated resources.

    PubMed

    Pieper, Ursula; Webb, Benjamin M; Barkan, David T; Schneidman-Duhovny, Dina; Schlessinger, Avner; Braberg, Hannes; Yang, Zheng; Meng, Elaine C; Pettersen, Eric F; Huang, Conrad C; Datta, Ruchira S; Sampathkumar, Parthasarathy; Madhusudhan, Mallur S; Sjölander, Kimmen; Ferrin, Thomas E; Burley, Stephen K; Sali, Andrej

    2011-01-01

    ModBase (http://salilab.org/modbase) is a database of annotated comparative protein structure models. The models are calculated by ModPipe, an automated modeling pipeline that relies primarily on Modeller for fold assignment, sequence-structure alignment, model building and model assessment (http://salilab.org/modeller/). ModBase currently contains 10,355,444 reliable models for domains in 2,421,920 unique protein sequences. ModBase allows users to update comparative models on demand, and request modeling of additional sequences through an interface to the ModWeb modeling server (http://salilab.org/modweb). ModBase models are available through the ModBase interface as well as the Protein Model Portal (http://www.proteinmodelportal.org/). Recently developed associated resources include the SALIGN server for multiple sequence and structure alignment (http://salilab.org/salign), the ModEval server for predicting the accuracy of protein structure models (http://salilab.org/modeval), the PCSS server for predicting which peptides bind to a given protein (http://salilab.org/pcss) and the FoXS server for calculating and fitting Small Angle X-ray Scattering profiles (http://salilab.org/foxs). PMID:21097780

  16. 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

  17. 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.

  18. 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.

  19. Derivation of rules for comparative protein modeling from a database of protein structure alignments.

    PubMed Central

    Sali, A.; Overington, J. P.

    1994-01-01

    We describe a database of protein structure alignments as well as methods and tools that use this database to improve comparative protein modeling. The current version of the database contains 105 alignments of similar proteins or protein segments. The database comprises 416 entries, 78,495 residues, 1,233 equivalent entry pairs, and 230,396 pairs of equivalent alignment positions. At present, the main application of the database is to improve comparative modeling by satisfaction of spatial restraints implemented in the program MODELLER (Sali A, Blundell TL, 1993, J Mol Biol 234:779-815). To illustrate the usefulness of the database, the restraints on the conformation of a disulfide bridge provided by an equivalent disulfide bridge in a related structure are derived from the alignments; the prediction success of the disulfide dihedral angle classes is increased to approximately 80%, compared to approximately 55% for modeling that relies on the stereochemistry of disulfide bridges alone. The second example of the use of the database is the derivation of the probability density function for comparative modeling of the cis/trans isomerism of the proline residues; the prediction success is increased from 0% to 82.9% for cis-proline and from 93.3% to 96.2% for trans-proline. The database is available via electronic mail. PMID:7833817

  20. Novel proteases from the genome of the carnivorous plant Drosera capensis: Structural prediction and comparative analysis.

    PubMed

    Butts, Carter T; Bierma, Jan C; Martin, Rachel W

    2016-10-01

    In his 1875 monograph on insectivorous plants, Darwin described the feeding reactions of Drosera flypaper traps and predicted that their secretions contained a "ferment" similar to mammalian pepsin, an aspartic protease. Here we report a high-quality draft genome sequence for the cape sundew, Drosera capensis, the first genome of a carnivorous plant from order Caryophyllales, which also includes the Venus flytrap (Dionaea) and the tropical pitcher plants (Nepenthes). This species was selected in part for its hardiness and ease of cultivation, making it an excellent model organism for further investigations of plant carnivory. Analysis of predicted protein sequences yields genes encoding proteases homologous to those found in other plants, some of which display sequence and structural features that suggest novel functionalities. Because the sequence similarity to proteins of known structure is in most cases too low for traditional homology modeling, 3D structures of representative proteases are predicted using comparative modeling with all-atom refinement. Although the overall folds and active residues for these proteins are conserved, we find structural and sequence differences consistent with a diversity of substrate recognition patterns. Finally, we predict differences in substrate specificities using in silico experiments, providing targets for structure/function studies of novel enzymes with biological and technological significance. Proteins 2016; 84:1517-1533. © 2016 Wiley Periodicals, Inc.

  1. 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.

  2. Novel proteases from the genome of the carnivorous plant Drosera capensis: Structural prediction and comparative analysis.

    PubMed

    Butts, Carter T; Bierma, Jan C; Martin, Rachel W

    2016-10-01

    In his 1875 monograph on insectivorous plants, Darwin described the feeding reactions of Drosera flypaper traps and predicted that their secretions contained a "ferment" similar to mammalian pepsin, an aspartic protease. Here we report a high-quality draft genome sequence for the cape sundew, Drosera capensis, the first genome of a carnivorous plant from order Caryophyllales, which also includes the Venus flytrap (Dionaea) and the tropical pitcher plants (Nepenthes). This species was selected in part for its hardiness and ease of cultivation, making it an excellent model organism for further investigations of plant carnivory. Analysis of predicted protein sequences yields genes encoding proteases homologous to those found in other plants, some of which display sequence and structural features that suggest novel functionalities. Because the sequence similarity to proteins of known structure is in most cases too low for traditional homology modeling, 3D structures of representative proteases are predicted using comparative modeling with all-atom refinement. Although the overall folds and active residues for these proteins are conserved, we find structural and sequence differences consistent with a diversity of substrate recognition patterns. Finally, we predict differences in substrate specificities using in silico experiments, providing targets for structure/function studies of novel enzymes with biological and technological significance. Proteins 2016; 84:1517-1533. © 2016 Wiley Periodicals, Inc. PMID:27353064

  3. 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

  4. Multithreaded comparative RNA secondary structure prediction using stochastic context-free grammars

    PubMed Central

    2011-01-01

    Background The prediction of the structure of large RNAs remains a particular challenge in bioinformatics, due to the computational complexity and low levels of accuracy of state-of-the-art algorithms. The pfold model couples a stochastic context-free grammar to phylogenetic analysis for a high accuracy in predictions, but the time complexity of the algorithm and underflow errors have prevented its use for long alignments. Here we present PPfold, a multithreaded version of pfold, which is capable of predicting the structure of large RNA alignments accurately on practical timescales. Results We have distributed both the phylogenetic calculations and the inside-outside algorithm in PPfold, resulting in a significant reduction of runtime on multicore machines. We have addressed the floating-point underflow problems of pfold by implementing an extended-exponent datatype, enabling PPfold to be used for large-scale RNA structure predictions. We have also improved the user interface and portability: alongside standalone executable and Java source code of the program, PPfold is also available as a free plugin to the CLC Workbenches. We have evaluated the accuracy of PPfold using BRaliBase I tests, and demonstrated its practical use by predicting the secondary structure of an alignment of 24 complete HIV-1 genomes in 65 minutes on an 8-core machine and identifying several known structural elements in the prediction. Conclusions PPfold is the first parallelized comparative RNA structure prediction algorithm to date. Based on the pfold model, PPfold is capable of fast, high-quality predictions of large RNA secondary structures, such as the genomes of RNA viruses or long genomic transcripts. The techniques used in the parallelization of this algorithm may be of general applicability to other bioinformatics algorithms. PMID:21501497

  5. The Use of Spectral Analysis To Validate Planning Models

    ERIC Educational Resources Information Center

    Fitzsimmons, James A.

    1974-01-01

    Statistical fit of model predictions to empirical evidence is found to be an insufficient condition for establishing the validity of a planning model where the dynamic behavior is of particular importance. Describes a spectral analysis statistical test that can be used to validate the structure of a planning model by comparing the time series…

  6. 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

  7. Formation of spectral lines in a planetary atmosphere. II - Spectroscopic evidence for the structure of the visible Venus clouds.

    NASA Technical Reports Server (NTRS)

    Hunt, G. E.

    1972-01-01

    We demonstrate in this article that there is spectroscopic evidence for the structure of the visible Venus cloud layers. From physically realistic models of the lower Venus atmosphere, we have shown that only observations of the phase variations of the CO2 bands in the Venus spectrum can provide the information for a unique identification of the structure of the cloud layers. It is proved that Venus cannot have a single dense cloud layer, but must have two scattering layers; a thin aerosol layer situated in the lower stratosphere, overlying a dense cloud deck. The aerosol plays an important role in the scattering of radiation, so that its identification provides an explanation of the reflecting layer-scattering model controversy for the interpretation of spectra formed in a cloudy planetary atmosphere.

  8. [Research on spectral characteristics of Yb3+ doped double-cladding large-mode-area micro-structured optical fiber].

    PubMed

    Liu, Zhuo-Qun; Zhou, Gui-Yao; Xia, Chang-Ming; Hou, Lan-Tian

    2011-09-01

    Yb3+ doped double-cladding large-mode-area micro-structured optical fibers (Micro-structured fibers, MSF) are the ideal medium for the super high-power optical fiber laser applications. In the present paper, the authors fabricated the Yb3+ doped silica-based glass using the method of non-chemical vapor deposition, and fabricated the Yb3+ doped double-cladding large-mode-area MSF by stack-drawing method using this glass as the core of MSF, according to the design requirements. Fluorescence spectrum of the MSF was obtained using Ti: sapphire femtosecond laser with the wavelength of 975 nm and LD laser with the wavelength of 980 nm as pumping source. The experimental results show that the optical fiber has strong fluorescence at the wavelength of 1 050 nm, and it can inhibit generation of cooperative luminescence effectively.

  9. An Analytic Comparison of Educational Systems: Overview of Purposes, Policies, Structures and Outcomes. Comparative Overview/Comparative Assessment.

    ERIC Educational Resources Information Center

    Hurn, Christopher J.; Burn, Barbara B.

    This comparative evaluation of the differing educational systems in North America, Europe, the USSR, and Japan examines the goals and values of these systems. It is pointed out that Americans value equality, practicality, and utility and that they are both individualistic and suspicious of government authority. Contrasts between these values and…

  10. 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.

  11. 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.

  12. 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

  13. A comparative study of the reported performance of ab initio protein structure prediction algorithms.

    PubMed

    Helles, Glennie

    2008-04-01

    Protein structure prediction is one of the major challenges in bioinformatics today. Throughout the past five decades, many different algorithmic approaches have been attempted, and although progress has been made the problem remains unsolvable even for many small proteins. While the general objective is to predict the three-dimensional structure from primary sequence, our current knowledge and computational power are simply insufficient to solve a problem of such high complexity. Some prediction algorithms do, however, appear to perform better than others, although it is not always obvious which ones they are and it is perhaps even less obvious why that is. In this review, the reported performance results from 18 different recently published prediction algorithms are compared. Furthermore, the general algorithmic settings most likely responsible for the difference in the reported performance are identified, and the specific settings of each of the 18 prediction algorithms are also compared. The average normalized r.m.s.d. scores reported range from 11.17 to 3.48. With a performance measure including both r.m.s.d. scores and CPU time, the currently best-performing prediction algorithm is identified to be the I-TASSER algorithm. Two of the algorithmic settings--protein representation and fragment assembly--were found to have definite positive influence on the running time and the predicted structures, respectively. There thus appears to be a clear benefit from incorporating this knowledge in the design of new prediction algorithms.

  14. A comparative study of current and magnetic structures of Weibel and filamentation instabilities

    NASA Astrophysics Data System (ADS)

    Huynh, Cong Tuan; Ryu, Chang-Mo

    2014-09-01

    A comparative study of the Weibel instability (WI) driven by anisotropic temperature and the Filamentation instability (FI) by counterstreaming plasmas are made by using a 2D Particle-in-cell code. Under the comparable initial conditions, the linear growth rates of the WI and the FI are almost the same as the theory predicts, but in the nonlinear phase, the maximum and nonlinearly saturated magnetic fields generated by the WI are always smaller than those generated by the FI. It is noted that in the initial linear growth phase, the WI and the FI both have center-filled currents, but in the nonlinear phase, the WI and the FI develop different types of current structures such that the WI maintains a center-filled current structure, whereas the FI develops a hollow current structure. Significant particle acceleration around the drift velocity is observed for the FI, whereas it is almost absent in the WI, which indicates that the enhanced velocity of the electron by particle acceleration is related to the hollow current production in the FI.

  15. 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.

  16. 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

  17. On the Estimation of Photometric Spectral Types

    NASA Astrophysics Data System (ADS)

    Oblak, E.; Chareton, M.

    1981-09-01

    We have estimated a photometric spectral type based on indices of the uvbyβ photometry for the normal stars of the Hauck and Mermilliod (1975) compilation. In this sample 1563 stars have no MK spectral types for 440 stars it is difficult or impossible to estimate a spectral type from the photometry for 436 stars having an estimated photometric spectral type we have found an MK spectral type on the literature which allowed a comparative study. We give the absolute magnitudes for the MK and photometric spectral types.

  18. [Thermal spectral property of prism in hyper spectral imager].

    PubMed

    Liang, Jiu-Sheng; Wu, Qing-Wen; Li, Ze-Xue; Chen, Li-Heng; Guo, Liang

    2010-06-01

    Prism is one of the most key parts in the hyper spectral imager (HSI). Consequently, to set thermal control target and make thermal control design, the thermal spectral property of prism in the HSI was studied. The working principle of the HSI and the definition of its thermal spectral property were introduced. The working environment of prism and its thermal effect were analyzed; also the study contents and technical route of the prism's thermal spectral property were discussed. The effects of different uniform temperature field on deflexion angle and angular dispersion of the prism in the HSI were deduced, and the changes in displacement of the spectra and the spectral bandwidth under different uniform temperature were obtained. For one instance, the thermal spectral property of the K9 prism and the fused silica prism were compared based on FEM and combined experiments, furthermore, its thermal control target was ascertained and a thermal spectral property test was carried out to validate the rationality of the thermal spectral property analysis. The results of analysis indicated that the changes in spectral bandwidth and spectrum resolution brought by thermal distortions can be ignored according to current fixing mode, and the displacement of the spectra is mainly determined by thermal coefficient of material refractive index; because of it's the lower thermal coefficient of material refractive index, the displacement of the spectra of the K9 prism is smaller under the same temperature changes; the material deflexion changes (dn/dlambda) of prism are not sensitive to the temperature, so the changes in spectral bandwidth caused by them are not obvious. And the results of test proved that the studied method of thermal spectral property is reasonable and essential, and the results are authentic and credible. So it can provide some guidance for setting thermal control target and optimizing thermal control design. PMID:20707180

  19. A spectral collocation solution to the compressible stability eigenvalue problem

    NASA Technical Reports Server (NTRS)

    Macaraeg, Michele G.; Streett, Craig L.; Hussaini, M. Yousuff

    1988-01-01

    A newly developed spectral compressible linear stability code (SPECLS) (staggered pressure mesh) is presented for analysis of shear flow stability, and applied to high speed boundary layers and free shear flows. The formulation utilizes the first application of a staggered mesh for a compressible flow analysis by a spectral technique. An order of magnitude less number of points is needed for equivalent accuracy of growth rates compared to those calculated by a finite difference formulation. Supersonic disturbances which are found to have oscillatory structures were resolved by a spectral multi-domain discretization, which requires a factor of three fewer points than the single domain spectral stability code. It is indicated, as expected, that stability of mixing layers is enhanced by viscosity and increasing Mach number. The mean flow involves a jet being injected into a quiescent gas. Higher temperatures of the injected gas is also found to enhance stability characteristics of the free shear layer.

  20. 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.

  1. 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.

  2. 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.

  3. Solution structure of a DNA octamer containing the Pribnow box via restrained molecular dynamics simulation with distance and torsion angle constraints derived from two-dimensional nuclear magnetic resonance spectral fitting.

    PubMed

    Schmitz, U; Sethson, I; Egan, W M; James, T L

    1992-09-20

    The DNA octamer [d(GTATAATG].[(CATATTAC)], containing the prokaryotic upstream consensus recognition sequence, has been examined via proton homonuclear two-dimensional nuclear Overhauser effect (2D NOE) and double-quantum-filtered correlation (2QF-COSY) spectra. All proton resonances, except those of H5' and H5" protons, were assigned. A temperature dependence study of one-dimensional nuclear magnetic resonance (NMR) spectra, rotating frame 2D NOE spectroscopy (ROESY), and T1 rho measurements revealed an exchange process that apparently is global in scope. Work at lower temperatures enabled a determination of structural constraints that could be employed in determination of a time-averaged structure. Simulations of the 2QF-COSY cross-peaks were compared with experimental data, establishing scalar coupling constant ranges of the individual sugar ring protons and hence pucker parameters for individual deoxyribose rings. The rings exhibit a dynamic equilibrium of N and S-type conformers with 80 to 100% populations of the latter. A program for iterative complete relaxation matrix analysis of 2D NOE spectral intensities, MARDIGRAS, was employed to give interproton distances for each mixing time. According to the accuracy of the distance determination, upper and lower distance bounds were chosen. The distance bounds define the size of a flat-well potential function term, incorporated into the AMBER force-field, which was employed for restrained molecular dynamics calculations. Torsion angle constraints in the form of a flat-well potential were also constructed from the analysis of the sugar pucker data. Several restrained molecular dynamics runs of 25 picoseconds were performed, utilizing 184 experimental distance constraints and 80 torsion angle constraints; three different starting structures were used: energy minimized A-DNA, B-DNA, and wrinkled D-DNA, another member of the B-DNA family. Convergence to similar structures obtained with root-mean-square deviations

  4. 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.

  5. 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.

  6. 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.

  7. Growth, structural, spectral, optical, and thermal studies on amino acid based new NLO single crystal: L-phenylalanine-4-nitrophenol.

    PubMed

    Prakash, M; Lydia Caroline, M; Geetha, D

    2013-05-01

    A new organic nonlinear optical single crystal, L-phenylalanine-4-nitrophenol (LPAPN) belonging to the amino acid group has been successfully grown by slow evaporation technique. The lattice parameters of the grown crystal have been determined by X-ray diffraction studies. FT-IR spectrum was recorded to identify the presence of functional group and molecular structure was confirmed by NMR spectrum. Thermal strength of the grown crystal has been studied using TG-DTA analyses. The grown crystals were found to be transparent in the entire visible region. The existence of second harmonic generation signals was observed using Nd:YAG laser with fundamental wavelength of 1064 nm.

  8. Growth, structural, spectral, optical, and thermal studies on amino acid based new NLO single crystal: L-phenylalanine-4-nitrophenol

    NASA Astrophysics Data System (ADS)

    Prakash, M.; Lydia Caroline, M.; Geetha, D.

    2013-05-01

    A new organic nonlinear optical single crystal, L-phenylalanine-4-nitrophenol (LPAPN) belonging to the amino acid group has been successfully grown by slow evaporation technique. The lattice parameters of the grown crystal have been determined by X-ray diffraction studies. FT-IR spectrum was recorded to identify the presence of functional group and molecular structure was confirmed by NMR spectrum. Thermal strength of the grown crystal has been studied using TG-DTA analyses. The grown crystals were found to be transparent in the entire visible region. The existence of second harmonic generation signals was observed using Nd:YAG laser with fundamental wavelength of 1064 nm.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. Structural violence in long-term, residential care for older people: comparing Canada and Scandinavia.

    PubMed

    Banerjee, Albert; Daly, Tamara; Armstrong, Pat; Szebehely, Marta; Armstrong, Hugh; Lafrance, Stirling

    2012-02-01

    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 physical violence workers experience, and further investigation is warranted. PMID:22204839

  14. 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

  15. Comparing the organisational structure of the preoperative assessment clinic at eight university hospitals.

    PubMed

    Edward, G M; Biervliet, J D; Hollmann, M W; Schlack, W S; Preckel, B

    2008-01-01

    The preoperative assessment clinic (PAC) has been implemented in most major hospitals. However, there is no uniformity in the way PACs are organised. We compared the organisational structure of the PACs from all eight university hospitals in The Netherlands, looking at the following variables: number of patients visiting the PAC, staffing of the PAC, opening hours, scheduling, and additional preoperative diagnostic testing. The number of patients seen yearly varies from 7.000 to 13.500. In all clinics, the preoperative assessment was performed by anaesthetists and residents. In five PACs, preoperative assessment was also performed by physician assistants or nurse practitioners. Opening hours varied. Consultations are by appointment, 'walk-in', or a combination of these two. In four clinics additional testing is performed at the PAC itself. This study shows that the organisational structure of the PAC at similar university hospitals varies greatly; this can have important implications when designing a benchmarking process.

  16. Comparative analysis of structural transformations of two bituminous coals with different maximum fluidity during carbonization

    SciTech Connect

    Valentina Zubkova; Victor Prezhdo; Andrzej Strojwas

    2007-06-15

    The variation of the volume of two bituminous coals with different maximum fluidity (MF) values has been determined using carbonization tests, and the quality of coke obtained has been examined using scanning electron microscopy (SEM) micrographs. The structural and chemical changes in bituminous coals at the pre-plastic stage during carbonization were studied using X-ray diffraction (XRD) and Fourier transform infrared (FTIR) techniques and compared to the changes in their electric and dielectric parameters. It was observed that the structural and chemical transformations occurred in the disordered phase of both coals in different ways. These differences are attributed to the different redistributions of hydrogen between the radicals generated in the aliphatic and aromatic parts of the macromolecule fragments. 42 refs., 12 figs., 2 tabs.

  17. Comparative studies on the antigenic structures of five subspecies of Oncomelania snails by immunoelectrophoresis.

    PubMed

    Iwanaga, Y

    1997-03-01

    To approach the biochemical relationships of five subspecies of Oncomelania snails, antigenic structures among the subspecies were compared using immunoelectrophoresis. The results obtained are summarized as follows: 1) For five subspecies of Oncomelania hupensis snails (Oncomelania hupensis hupensis, O.h.nosophora, O.h. formosana, O.h. chiui and O.h. quadrasi), 23-24 precipitin bands were observed between the antigens and their homologous antisera, while 18-22 bands were observed in the heterologous reactions. 2) For each subspecies, residual bands observed after absorption procedure demonstrated the presence of antigens unique to each subspecies except O.h. chiui. Based on the immunological antigenic structures among the Oncomelania subspecies, it is suggested that O.h. nosophora and O.h. hupensis forms are closely related group, while O.h. formosana, O.h. chiui and O.h. quadrasi forms are another group.

  18. 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.

  19. [Comparative analysis of the genetic structure of Red Polish cattle in Poland and the Ukraine].

    PubMed

    Oblap, R V; Zvezhkhovski, L; Ivanchenko, E V; Glazko, V I

    2002-01-01

    Comparative analysis of genetic structure of two groups of Red Polish cattle, which reproduce in Poland and Ukraine, was made. Six molecular-genetic markers (kappa-casein, beta-lactoglobulin, leptin, myostatin, growth hormone, and pituitary-specific transcription factor Pit-I) were tested by PCR-RFLP. No significant differences between the considered intrabreed groups were found. High frequency of some alleles (Csn kappa B, Blg B, and Gh L) related to the important productivity traits were observed. The rare alleles in some genes were revealed. The obtained results are evidence of the unique characteristics of the investigated breed.

  20. 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.

  1. 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).

  2. Globin genes transcriptional switching, chromatin structure and linked lessons to epigenetics in cancer: a comparative overview.

    PubMed

    Guerrero, Georgina; Delgado-Olguín, Paul; Escamilla-Del-Arenal, Martín; Furlan-Magaril, Mayra; Rebollar, Eria; De La Rosa-Velázquez, Inti A; Soto-Reyes, Ernesto; Rincón-Arano, Héctor; Valdes-Quezada, Christian; Valadez-Graham, Viviana; Recillas-Targa, Félix

    2007-07-01

    At the present time research situates differential regulation of gene expression in an increasingly complex scenario based on interplay between genetic and epigenetic information networks, which need to be highly coordinated. Here we describe in a comparative way relevant concepts and models derived from studies on the chicken alpha- and beta-globin group of genes. We discuss models for globin switching and mechanisms for coordinated transcriptional activation. A comparative overview of globin genes chromatin structure, based on their genomic domain organization and epigenetic components is presented. We argue that the results of those studies and their integrative interpretation may contribute to our understanding of epigenetic abnormalities, from beta-thalassemias to human cancer. Finally we discuss the interdependency of genetic-epigenetic components and the need of their mutual consideration in order to visualize the regulation of gene expression in a more natural context and consequently better understand cell differentiation, development and cancer.

  3. 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.

  4. An endmember optimization approach for linear spectral unmixing of fine-scale urban imagery

    NASA Astrophysics Data System (ADS)

    Yang, Jian; He, Yuhong; Oguchi, Takashi

    2014-04-01

    Spectral unmixing of high spatial resolution imagery has attracted growing interest for interpreting urban surface material characteristics. This study proposes an endmember optimization method based on endmember spatial distribution (i.e. solid angle and tetrahedron volume) to select the optimal endmember combination for urban spectral unmixing. Specifically, a linear spectral unmixing model (SESMA) is implemented in a suitable 3-D spectral space structured by the green, red and near infrared bands of the imagery, and endmember spatial distribution is measured with solid angle and tetrahedron volume. Both the solid angle and tetrahedron volume are found to have a strong linear or logarithmic relationship with valid and correct unmixed proportions, whereas the latter measure also takes the photometric shade into account as an endmember. The spectral unmixing results based on the proposed endmember optimization method are compared with those from a common multiple endmember spectral mixture analysis (MESMA) model. Towards different classes, each model has its own advantages over the other.

  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. Structural and compositional changes in erythrocyte membrane of obese compared to normal-weight adolescents.

    PubMed

    Perona, Javier S; González-Jiménez, Emilio; Aguilar-Cordero, María J; Sureda, Antonio; Barceló, Francisca

    2013-12-01

    Unhealthy dietary habits are key determinants of obesity in adolescents. Assuming that dietary fat profile influences membrane lipid composition, the aim of this study was to analyze structural changes in the erythrocyte membrane of obese compared to normal-weight adolescents. The study was conducted in a group of 11 obese and 11 normal-weight adolescent subjects. The lipid profile, lipid peroxidation and acetylcholinesterase enzyme (AChE) activity were analyzed by conventional methods. The structural properties of reconstituted erythrocyte membrane were characterized by X-ray diffraction. Erythrocyte membrane from obese adolescents had a lipid profile characterized by a higher cholesterol/phospholipid ratio, an increase in saturated fatty acid and a decrease in monounsaturated and n-6 polyunsaturated fatty acid concentrations. Differences in lipid content were associated with changes in the structural properties of reconstituted membranes and the oxidative damage of erythrocyte membrane. The lower oxidative level shown in the obese group (0.15 ± 0.04 vs. 0.20 ± 0.06 nmol/mg for conjugated diene concentrations and 2.43 ± 0.25 vs. 2.83 ± 0.31 nmol/mg protein for malondialdehyde levels) was related to a lower unsaturation index. These changes in membrane structural properties were accompanied by a lower AChE activity (1.64 ± 0.13 vs. 1.91 ± 0.24 nmol AChE/[min mg protein]) in the obese group. The consequences of unhealthy dietary habits in adolescents are reflected in the membrane structural properties and may influence membrane-associated protein activities and functions.

  7. 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.

  8. N-Benzyl-2,7-diphenyl-1,4-diazepan-5-one analogues: Synthesis, spectral characterization, stereochemistry, crystal structure and molecular docking studies

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

    Three novel N-benzyl-2,7-diphenyl-1,4-diazepan-5-ones 10-12 have been synthesized via two routes starting from 2,7-diphenyl-1,4-diazepan-5-ones 4-6 and N-benzyl-2,6-diphenylpiperidin-4-ones 7-9. The structural characterization and conformational analysis of these synthesized compounds have been carried out using IR, mass and 1H, 13C, DEPT-135 and 2D (COSY and HSQC) NMR spectral techniques. The N-benzyldiazepan-5-one 10 is found to prefer chair conformation with equatorial orientation of alkyl and phenyl groups while N-benzyldiazepan-5-ones 11 &12 prefer to adopt twist-boat conformation with phenyl rings at C-2 & C-7 occupying equatorial and pseudo-axial orientations, respectively. The single crystal X-ray structure of compound 12 has been determined which also supports the twist-boat conformation. In silico molecular docking study has also been performed and the results show that the compounds 10-12 might exhibit inhibitory activity against HIV-1 protease. All the compounds are screened for their antibacterial activity against three bacterial strains (Staphylococcus aureus, Escherichia coli and Bacillus cereus) and only compound 11 shows moderate activity.

  9. 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.

  10. [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

  11. 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.

  12. Gender differences in structured risk assessment: comparing the accuracy of five instruments.

    PubMed

    Coid, Jeremy; Yang, Min; Ullrich, Simone; Zhang, Tianqiang; Sizmur, Steve; Roberts, Colin; Farrington, David P; Rogers, Robert D

    2009-04-01

    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. Douglas, D. Eaves, & S. D. Hart, 1997); the Risk Matrix 2000-Violence (RM2000[V]; D. Thornton et al., 2003); the Violence Risk Appraisal Guide (VRAG; V. L. Quinsey, G. T. Harris, M. E. Rice, & C. A. Cormier, 1998); the Offenders Group Reconviction Scale (OGRS; J. B. Copas & P. Marshall, 1998; R. Taylor, 1999); and the total previous convictions among prisoners, prospectively assessed prerelease. The authors compared predischarge measures with subsequent offending and instruments ranked using multivariate regression. Most instruments demonstrated significant but moderate predictive ability. The OGRS ranked highest for violence among men, and the PCL-R and HCR-20 H subscale ranked highest for violence among women. The OGRS and total previous acquisitive convictions demonstrated greatest accuracy in predicting acquisitive offending among men and women. Actuarial instruments requiring no training to administer performed as well as personality assessment and structured risk assessment and were superior among men for violence.

  13. 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

  14. 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.

  15. Exalign: a new method for comparative analysis of exon-intron gene structures.

    PubMed

    Pavesi, Giulio; Zambelli, Federico; Caggese, Corrado; Pesole, Graziano

    2008-05-01

    The evolution of genes is usually studied and reconstructed at the sequence level, that is, by comparing and aligning their genomic, transcript or protein sequences. However, including the exon-intron structure of genes in the analysis can provide further and useful information, for example to draw reliable phylogenetic relationships left unsolved by traditional sequence-based evolutionary studies, or to shed further light on patterns of intron gain and loss. In spite of this, no tool especially devised for this task is currently available. In this work we present Exalign, an algorithm designed to retrieve, compare and search for the exon-intron structure of existing gene annotations, that has been implemented in a software tool freely accessible through a web interface as well as available for download. We present different applications of our method, from the reconstruction of the evolutionary history of homologous gene families to the detection of as of today unknown cases of intron loss in human and rodents, and, remarkably, two never reported intron gain events in human and mouse. The web interface for accessing Exalign is available at http://www.pesolelab.it/exalign/ or http://www.beacon.unimi.it/exalign/

  16. Synthesis, structure, spectral characterization, electrochemistry and evaluation of antibacterial potentiality of a novel oxime-based palladium(II) compound.

    PubMed

    Bandyopadhyay, Nirmalya; Zhu, Miaoli; Lu, Liping; Mitra, Debmalya; Das, Mousumi; Das, Piu; Samanta, Amalesh; Naskar, Jnan Prakash

    2015-01-01

    The title monomeric Pd(II) compound, [Pd(L)(Cl)], was synthesized in moderate yield out of the reaction of equimolar proportion of Na2[PdCl4] and 3-[(5-bromo-2-hydroxy-benzylidene)-hydrazono]-butan-2-one oxime (LH) in tetrahydrofuran milieu. LH is a 1:1 Schiff-base condensate of 2,3-butanedionemonoxime monohydrazone and 5-bromosalicylaldehyde. [Pd(L)(Cl)] has been characterized by C, H and N microanalyses, (1)H and (13)C NMR, FAB-MS, FT-IR, Raman spectra, UV-Vis spectra and molar electrical conductivity measurements. [Pd(L)(Cl)] is diamagnetic. Structural elucidation reveals that the palladium center in [Pd(L)(Cl)] is nested in 'N2OCl' coordination environment. The geometry around Pd in [Pd(L)(Cl)] is distorted square-planar. The redox behavior of [Pd(L)(Cl)] in DMF shows a reduction couple, Pd(II)/Pd(I) at -0.836 V versus Ag/AgCl. The in vitro antimicrobial activity of [Pd(L)(Cl)] was screened against both Gram-positive and Gram-negative human pathogenic bacteria. This bioactivity was substantiated with SEM study. [Pd(L)(Cl)] exhibits satisfactory bactericidal as well as bacteriostatic activity.

  17. The Radiation Yield in Different Spectral Ranges from Low Density Structured Laser Plasma with Different High Z-Admixture

    NASA Astrophysics Data System (ADS)

    Rozanov, V.; Vergunova, G.

    2010-04-01

    The problem is to find particular schemes for different tasks. The competing processes under the laser plasma heating are the plasma thermal radiation and the plasma expansion, i.e. the conversion of the laser pulse energy into the plasma kinetic energy. The efficiency of the two mentioned processes depends on the density and size of plasma, and may be effectively controlled by the two parameters, that is, a decrease in density and an increase in the target size, which enhance the efficiency of radiation. The radiation spectrum depends on the plasma composition and a concentration of heavy-ion admixtures in the plasma. During the last two years, the laser fusion scientists were engaged in studying the processes of energy transformation and transfer (including the radiation) in low-density structured foam-like media with an admixture of heavy elements. It was experimentally found that under laser irradiation of a foam-line target with a heavy ion admixture it is possible to produce the radiation with the efficiency close to 50%. The present report concerns a theoretical basis and the experimental results related to the problem.

  18. Electrosynthesis, spectral and structural studies of a semi-conducting oligomer deriving from a methoxy-substituted chalcone

    NASA Astrophysics Data System (ADS)

    Aribi, Imen; Ghomrasni, Saber; Ayachi, Sahbi; Alimi, Kamel; Roudesli, Sadok; Said, Ayoub Haj

    2016-11-01

    The anodic oxidation of a substituted chalcone namely the (E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl) prop-2-enone (TMC) was investigated by different electrochemical techniques using a platinum working electrode in acetonitrile. On the cyclic voltammetry time scale, the TMC exhibited a single irreversible anodic peak around 1.4 V vs. Ag/AgCl and the coupling of the radical cations, issued from the first electron transfer, was the governing reaction near the electrode. Electrolysis at a constant potential revealed that an oligo o-phenylenevinylene was the main product of the anodic oxidation of TMC. The chemical structure of the isolated oligomer was elucidated by 1H, 13C NMR, and IR spectroscopy. Gel permeation chromatography indicated that the average chain length was about 5 units. In addition, the obtained oligomer was thermally stable up to 220 °C and exhibited a light emission in the indigo-blue region. Finally, a mechanism for the TMC electro-oligomerization was proposed on the basis of the electrochemical data and the theoretical calculation of the spin densities distribution for the TMC radical cation.

  19. Spatially and spectrally resolved filamentary structures in the (3/2)omega 0 emission from laser produced plasmas

    NASA Astrophysics Data System (ADS)

    Lin, Z.; Willi, O.; Rumsby, P. T.

    This study was conducted to explore the problem of filamentation of laser light in the underdense plasma corona surrounding ablatively imploded spherical targets, a phenomenon which may prevent the realization of laser-driven fusion schemes. Preliminary observations were made of filamentary structures in the (3/2)(omega sub 0) emission from microballoon targets irradiated in the ablative mode. Time integrated spectroscopy showed double and single peaked (3/2)(omega sub 0) emission spectra. A simple model for the growth and collapse of filaments was based on the movement of the density contours at the bottom of the filament with large velocity. Here the laser intensity was high and various decay instabilities and scattering processes took place. In particular the two plasmon decay instability occurred where the electron density was nc/4, a region of (3/2)(omega sub 0) emission. The model was consistent with the experimentally observed spectra and predicted the type of omega sub 0 and 2 omega sub 0 that should be observed in future experiments.

  20. 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.

  1. The Comparative RNA Web (CRW) Site: an online database of comparative sequence and structure information for ribosomal, intron, and other RNAs

    PubMed Central

    2002-01-01

    Background Comparative analysis of RNA sequences is the basis for the detailed and accurate predictions of RNA structure and the determination of phylogenetic relationships for organisms that span the entire phylogenetic tree. Underlying these accomplishments are very large, well-organized, and processed collections of RNA sequences. This data, starting with the sequences organized into a database management system and aligned to reveal their higher-order structure, and patterns of conservation and variation for organisms that span the phylogenetic tree, has been collected and analyzed. This type of information can be fundamental for and have an influence on the study of phylogenetic relationships, RNA structure, and the melding of these two fields. Results We have prepared a large web site that disseminates our comparative sequence and structure models and data. The four major types of comparative information and systems available for the three ribosomal RNAs (5S, 16S, and 23S rRNA), transfer RNA (tRNA), and two of the catalytic intron RNAs (group I and group II) are: (1) Current Comparative Structure Models; (2) Nucleotide Frequency and Conservation Information; (3) Sequence and Structure Data; and (4) Data Access Systems. Conclusions This online RNA sequence and structure information, the result of extensive analysis, interpretation, data collection, and computer program and web development, is accessible at our Comparative RNA Web (CRW) Site http://www.rna.icmb.utexas.edu. In the future, more data and information will be added to these existing categories, new categories will be developed, and additional RNAs will be studied and presented at the CRW Site. PMID:11869452

  2. 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.

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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

  9. Comparative studies on photonic band structures of diamond and hexagonal diamond using the multiple scattering method

    NASA Astrophysics Data System (ADS)

    Chen, Hui; Zhang, Weiyi; Wang, Zhenlin

    2004-02-01

    Photonic band structures are investigated for both diamond and hexagonal diamond crystals composed of dielectric spheres, and absolute photonic band gaps (PBGs) are found in both cases. In agreement with both Karathanos and Moroz's calculations, a large PBG occurs between the eighth and ninth bands in diamond crystal, but a PBG in hexagonal diamond crystal is found to occur between the sixteenth and seventeenth bands because of the doubling of dielectric spheres in the primitive cell. To explore the physical mechanism of how the photonic band gap might be broadened, we have compared the electric field distributions (|E|2) of the 'valence' and 'conduction' band edges. Results show that the field intensity for the 'conduction' band locates in the inner core of the sphere while that of the 'valence' band concentrates in the outer shell. With this motivation, double-layer spheres are designed to enhance the corresponding photonic band gaps; the PBG is increased by 35% for the diamond structure, and 14% for the hexagonal diamond structure.

  10. 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

  11. The company that words keep: comparing the statistical structure of child- versus adult-directed language.

    PubMed

    Hills, Thomas

    2013-06-01

    Does child-directed language differ from adult-directed language in ways that might facilitate word learning? Associative structure (the probability that a word appears with its free associates), contextual diversity, word repetitions and frequency were compared longitudinally across six language corpora, with four corpora of language directed at children aged 1.0 to 5.0, and two adult-directed corpora representing spoken and written language. Statistics were adjusted relative to shuffled corpora. Child-directed language was found to be more associative, repetitive and consistent than adult-directed language. Moreover, these statistical properties of child-directed language better predicted word acquisition than the same statistics in adult-directed language. Word frequency and repetitions were the best predictors within word classes (nouns, verbs, adjectives and function words). For all word classes combined, associative structure, contextual diversity and word repetitions best predicted language acquisition. These results support the hypothesis that child-directed language is structured in ways that facilitate language acquisition.

  12. Thermodynamic and structural insights into nanocomposites engineering by comparing two materials assembly techniques for graphene.

    PubMed

    Zhu, Jian; Zhang, Huanan; Kotov, Nicholas A

    2013-06-25

    Materials assembled by layer-by-layer (LBL) assembly and vacuum-assisted flocculation (VAF) have similarities, but a systematic study of their comparative advantages and disadvantages is missing. Such a study is needed from both practical and fundamental perspectives aiming at a better understanding of structure-property relationships of nanocomposites and purposeful engineering of materials with unique properties. Layered composites from polyvinyl alcohol (PVA) and reduced graphene (RG) are made by both techniques. We comparatively evaluate their structure, mechanical, and electrical properties. LBL and VAF composites demonstrate clear differences at atomic and nanoscale structural levels but reveal similarities in micrometer and submicrometer organization. Epitaxial crystallization and suppression of phase transition temperatures are more pronounced for PVA in LBL than for VAF composites. Mechanical properties are virtually identical for both assemblies at high RG contents. We conclude that mechanical properties in layered RG assemblies are largely determined by the thermodynamic state of PVA at the polymer/nanosheet interface rather than the nanometer scale differences in RG packing. High and nearly identical values of toughness for LBL and VAF composites reaching 6.1 MJ/m(3) observed for thermodynamically optimal composition confirm this conclusion. Their toughness is the highest among all other layered assemblies from RG, cellulose, clay, etc. Electrical conductivity, however, is more than 10× higher for LBL than for VAF composites for the same RG contents. Electrical properties are largely determined by the tunneling barrier between RG sheets and therefore strongly dependent on atomic/nanoscale organization. These findings open the door for application-oriented methods of materials engineering using both types of layered assemblies.

  13. 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.

  14. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

    PubMed

    Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

    2014-09-15

    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.

  15. 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

    2012-03-15

    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

  16. Comparing standardized coefficients in structural equation modeling: a model reparameterization approach.

    PubMed

    Kwan, Joyce L Y; Chan, Wai

    2011-09-01

    We propose a two-stage method for comparing standardized coefficients in structural equation modeling (SEM). At stage 1, we transform the original model of interest into the standardized model by model reparameterization, so that the model parameters appearing in the standardized model are equivalent to the standardized parameters of the original model. At stage 2, we impose appropriate linear equality constraints on the standardized model and use a likelihood ratio test to make statistical inferences about the equality of standardized coefficients. Unlike other existing methods for comparing standardized coefficients, the proposed method does not require specific modeling features (e.g., specification of nonlinear constraints), which are available only in certain SEM software programs. Moreover, this method allows researchers to compare two or more standardized coefficients simultaneously in a standard and convenient way. Three real examples are given to illustrate the proposed method, using EQS, a popular SEM software program. Results show that the proposed method performs satisfactorily for testing the equality of standardized coefficients.

  17. 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

  18. Spectral-structural effects of the keto-enol-enolate and phenol-phenolate equilibria of oxyluciferin.

    PubMed

    Naumov, Pance; Kochunnoonny, Manoj

    2010-08-25

    The effects of environmental polarity on the enolization of the keto form and the deprotonation of the enol, and the role of the neutral and ionized 6'-OH group in the fluorescence of the firefly emitter, oxyluciferin, were assessed through a detailed study of the structure and absorption and fluorescence spectra of its 6'-dehydroxylated analogue. It was found that the deprotonated 6'-O(-) group is a necessary, albeit insufficient, factor in accounting for the observed yellow-green and red emissions of oxyluciferin. Its negative charge is essential for effective excited-state charge transfer, which lowers the emission energy and broadens the emission spectrum. Deprotonation of the 6'-OH group changes its effect on the emission energy from blue- to red-shifting. Furthermore, the combination of these opposite effects and resonance stabilization of the phenolate-keto form causes switching of the order of maximum emission wavelengths of the three species involved in the keto-enol-enolate equilibrium from enol < keto < enolate in absence of 6'-OH to keto < enol < enolate with 6'-OH, to enol < enolate < keto with 6'-O(-). If only the keto-enol-enolate equilibrium is considered, solvents of medium polarity are the most effective in decreasing the excited-state energy. Polar or very polar environments also stimulate shift of the ground-state equilibrium toward the enol form. Under such circumstances, the enol group can be partly or completely deprotonated in the ground state or from the excited state: a polar environment facilitates the ionization, while a less polar environment requires the presence of a stronger base. In the absence of bases, the ground-state keto form exists only in solvents of very weak to medium polarity, but with stronger bases, it can also exist in a nonpolar or very weakly polar environment, usually together with the enolate anion. The phenol-enolate form of oxyluciferin, a species that could not be experimentally detected prior to this study, was

  19. Multi-spectral remote sensing of the vortex formerly known as White Oval BA: Temperature structure and cloud properties

    NASA Astrophysics Data System (ADS)

    Orton, G.; Parrish, P.; Yanamandra-Fisher, P.; Baines, K.; Mousis, O.; Pantin, E.; Fujiyoshi, T.; Fuse, T.; Simon-Miller, A.

    White Oval BA: Temperature structure and cloud properties G. Orton, P. Parrish, P. Yanamandra-Fisher, K. Baines (1), O. Mousis (2), E. Pantin (3), T. Fuse, T. Fujiyoshi (4), A. Simon-Miller (5) (1) Jet Propulsion Laboratory, Calif. Inst. of Technology, USA, (2) Obs. de Besancon, France, (3) C.E.A., France, (4) Subaru National Astron. Obs., Japan, (5) NASA Goddard Space Flight Center, USA. (Glenn.Orton@jpl.nasa.gov) White Oval BA, constituted from 3 predecessor vortices (known as Jupiter's "classical" White Ovals) after successive mergers in 1998 and 2000, became second-largest vortex in the atmosphere of Jupiter (and possibly the solar system) at the time of its formation. While it continues in this distinction, it required a name change after a 2005 December through 2006 February transformation which made it appear visually the same color as the Great Red Spot. Our campaign to understand the changes involved examination of the detailed color and wind field using Hubble Space Telescope instrumentation on several orbits in April. The field of temperatures, ammonia distribution and clouds were also examined using the mid-infrared VISIR camera/spectrometer on ESO's 8.2-m Very Large Telescope (3), the NASA Infrared telescope with the mid-infrared MIRSI instrument and the refurbished near-infrared facility camera NSFCam2. High-resolution images of the Oval were made before the color change with the COMICS mid-infrared facility on the Subaru telescope. We are using these data, and possibly others to be acquired during the summer, to characterize the extent to which changes in storm strength (vorticity, positive vertical motion) influenced (i) the depth from which colored cloud particles may have been "dredged up" from depth or (ii) the altitude to which particles may have been lofted and subject to high-energy UV radiation which caused a color change, as alternative explanations for the phenomenon. Clues to this will provide clues to the chemistry of Jupiter's cloud

  20. Methods to improve computer-assisted seismic interpretation using seismic attributes: Multiattribute display, spectral data reduction, and attributes to quantify structural deformation and velocity anisotropy

    NASA Astrophysics Data System (ADS)

    Guo, Hao

    Computer-assisted seismic interpretation gained widespread acceptance in the mid 1980s that no 3D survey and few 2D surveys are interpreted without the aid of an interpretation workstation. Geoscientists routinely quantify features of geologic interest and enhance their interpretation through the use of seismic attributes. Typically these attributes are examined sequentially, or within different interpretation windows. In this dissertation, I present two novel means of presenting the information content of multiple attributes by a single image. In the first approach, I show how two, three, or four attributes can be displayed by an appropriate use of color. I use a colorstack model of Red, Green, and Blue (RGB) to map attributes of similar type such as volumes of near-, mid-, and far-angle amplitude or low-, moderate-, high-frequency spectral components. I use an HLS model to display a theme attribute modulated by another secondary attribute, such as dip magnitude modulating dip azimuth, or amplitude of the peak spectral frequency modulating the phase measured at the peak frequency. Transparency/opacity provides a 4th color dimension and provides additional attribute modulation capabilities. In the second approach I use principal component analysis to reduce the multiplicity of redundant data into a smaller, more manageable number of components. The importance of each principal component is proportional to its corresponding eigenvalue. By mapping the three largest principal components against red, green, and blue, we can represent more than 80% of the original information with a single colored image. I then use these tools to help quantify and correlate structural deformation with velocity anisotropy. I develop an innovative algorithm that automatically counts the azimuth distribution of the fast P-wave velocity (or alternatively, the strike of the structural lineaments) weighted by the amount of anisotropy (or the intensity of the lineaments) at any point in the

  1. Spectral Astrometry Mission for Planets Detection

    SciTech Connect

    Erskine, D J; Edelstein, J

    2002-08-09

    The Spectral Astrometry Mission is a space-mission concept that uses simultaneous, multiple-star differential astrometry to measure exo-solar planet masses. The goal of SAM is to measure the reflex motions of hundreds of nearby ({approx}50 pc) F, G and K stars, relative to adjacent stars, with a resolution of 2.5 {micro}-arcsec. SAM is a new application of Spectral Interferometry (SI), also called Externally Dispersed Interferometry (EDI), that can simultaneously measure the angular difference between the target and multiple reference stars. SI has demonstrated the ability to measure a {lambda}/20,000 white-light fringe shift with only {lambda}/3 baseline control. SAM's structural stability and compensation requirements are therefore dramatically reduced compared to existing long-arm balanced-arm interferometric astrometry methods. We describe the SAM's mission concept, long-baseline SI astrometry method, and technical challenges to achieving the mission.

  2. Plasmonic spectral tunability of conductive ternary nitrides

    NASA Astrophysics Data System (ADS)

    Kassavetis, S.; Bellas, D. V.; Abadias, G.; Lidorikis, E.; Patsalas, P.

    2016-06-01

    Conductive binary transition metal nitrides, such as TiN and ZrN, have emerged as a category of promising alternative plasmonic materials. In this work, we show that ternary transition metal nitrides such as TixTa1-xN, TixZr1-xN, TixAl1-xN, and ZrxTa1-xN share the important plasmonic features with their binary counterparts, while having the additional asset of the exceptional spectral tunability in the entire visible (400-700 nm) and UVA (315-400 nm) spectral ranges depending on their net valence electrons. In particular, we demonstrate that such ternary nitrides can exhibit maximum field enhancement factors comparable with gold in the aforementioned broadband range. We also critically evaluate the structural features that affect the quality factor of the plasmon resonance and we provide rules of thumb for the selection and growth of materials for nitride plasmonics.

  3. Spectral derivative feature coding for hyperspectral signature analysis

    NASA Astrophysics Data System (ADS)

    Chang, Chein-I.; Chakravarty, Sumit

    2006-08-01

    This paper presents a new approach to hyperspectral signature analysis, called Spectral Derivative Feature Coding (SDFC). It makes use of gradient changes in adjacent bands to characterize spectral variations so as to improve spectral discrimination and identification. In order to evaluate its performance, two binary coding methods, SPectral Analysis Manager (SPAM) and Spectral Feature-based Binary Coding (SFBC) are used to conduct comparative analysis. The experimental results demonstrate the proposed SDFC performs more effectively in capturing spectral characteristics.

  4. Spectral and spread-spectral teleportation

    SciTech Connect

    Humble, Travis S.

    2010-06-15

    We report how quantum information encoded into the spectral degree of freedom of a single-photon state may be teleported using a finite spectrally entangled biphoton state. We further demonstrate how the bandwidth of the teleported wave form can be controllably and coherently dilated using a spread-spectral variant of teleportation. We calculate analytical expressions for the fidelities of spectral and spread-spectral teleportation when complex-valued Gaussian states are transferred using a proposed experimental approach. Finally, we discuss the utility of these techniques for integrating broad-bandwidth photonic qubits with narrow-bandwidth receivers in quantum communication systems.

  5. Spectral Analysis

    2001-11-01

    SPEX enables the user to interactively create, display, compare, and analyze spectra (in particular gamma-ray spectra). It includes features from the INEEL GAUSS software series and the ORNL DAMM program. Input data is spectrum histograms, energy calibration, peakwidth calibrationb, and peak energy listgs. Output data includes new spectra created from projections, postscript for printing current view, summary log, gaussian fit log, exported energy calibratgion, exported peak lists and banana gates.

  6. Some effects of cloud-aerosol interaction on cloud microphysics structure and precipitation formation: numerical experiments with a spectral microphysics cloud ensemble model

    NASA Astrophysics Data System (ADS)

    Khain, A.; Pokrovsky, A.; Sednev, I.

    A spectral microphysics Hebrew University Cloud Model (HUCM) is used to evaluate some effects of cloud-aerosol interaction on mixed-phase cloud microphysics and aerosol particle size distribution in the region of the Eastern Mediterranean coastal circulation. In case of a high concentration of aerosol particles (APs), the rate of warm rain formation is several times lower, a significant fraction of droplets ascends above the freezing level. These drops produce a large amount of comparably small graupel particles and ice crystals. The warm rain from these clouds is less intense as compared to clouds with low drop concentration. At the same time, melted rain from clouds with high droplet concentration is more intense than from low drop concentration clouds. Melted rain can take place downwind at a distance of several tens of kilometers from the convective zone. It is shown that APs entering clouds above the cloud base influence the evolution of the drop size spectrum and the rate of rain formation. The chemical composition of APs influences the concentration of nucleated droplets and, therefore, changes accumulated rain significantly (in our experiments these changes are of 25-30%). Clouds in a coastal circulation influence significantly the concentration and size distribution of APs. First, they decrease the concentration of largest APs by nucleation scavenging. In our experiments, about 40% of APs were nucleated within clouds. The remaining APs are transported to middle levels by cloud updrafts and then enter the land at the levels of 3 to 7 km. In our experiments, the concentration of small APs increased several times at these levels. The cut off APs spectrum with an increased concentration of small APs remains downwind of the convective zone for several of tens and even hundreds of kilometers. The schemes of drop nucleation (based on the dependence of nucleated drop concentration on supersaturation in a certain power) and autoconversion (based on the Kessler

  7. Comparing neural networks: a benchmark on growing neural gas, growing cell structures, and fuzzy ARTMAP.

    PubMed

    Heinke, D; Hamker, F H

    1998-01-01

    This article compares the performance of some recently developed incremental neural networks with the wellknown multilayer perceptron (MLP) on real-world data. The incremental networks are fuzzy ARTMAP (FAM), growing neural gas (GNG) and growing cell structures (GCS). The real-world datasets consist of four different datasets posing different challenges to the networks in terms of complexity of decision boundaries, overlapping between classes, and size of the datasets. The performance of the networks on the datasets is reported with respect to measure classification error, number of training epochs, and sensitivity toward variation of parameters. Statistical evaluations are applied to examine the significance of the results. The overall performance ranks in the following descending order: GNG, GCS, MLP, FAM. PMID:18255809

  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. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Unexpected structural complexity of supernumerary marker chromosomes characterized by microarray comparative genomic hybridization

    PubMed Central

    Tsuchiya, Karen D; Opheim, Kent E; Hannibal, Mark C; Hing, Anne V; Glass, Ian A; Raff, Michael L; Norwood, Thomas; Torchia, Beth A

    2008-01-01

    Background Supernumerary marker chromosomes (SMCs) are structurally abnormal extra chromosomes that cannot be unambiguously identified by conventional banding techniques. In the past, SMCs have been characterized using a variety of different molecular cytogenetic techniques. Although these techniques can sometimes identify the chromosome of origin of SMCs, they are cumbersome to perform and are not available in many clinical cytogenetic laboratories. Furthermore, they cannot precisely determine the region or breakpoints of the chromosome(s) involved. In this study, we describe four patients who possess one or more SMCs (a total of eight SMCs in all four patients) that were characterized by microarray comparative genomic hybridization (array CGH). Results In at least one SMC from all four patients, array CGH uncovered unexpected complexity, in the form of complex rearrangements, that could have gone undetected using other molecular cytogenetic techniques. Although array CGH accurately defined the chromosome content of all but two minute SMCs, fluorescence in situ hybridization was necessary to determine the structure of the markers. Conclusion The increasing use of array CGH in clinical cytogenetic laboratories will provide an efficient method for more comprehensive characterization of SMCs. Improved SMC characterization, facilitated by array CGH, will allow for more accurate SMC/phenotype correlation. PMID:18471320

  14. Comparative analysis of the structure of carbon materials relevant in combustion.

    PubMed

    Apicella, B; Barbella, R; Ciajolo, A; Tregrossi, A

    2003-06-01

    The determination of the structure of carbon materials is an analytical problem that join the research scientific communities involved in the chemical characterization of heavy fuel-derived products (heavy fuel oils, coal-derived fuels, shale oil, etc.) and of carbon materials (polycyclic aromatic compounds, tar, soot) produced in many combustion processes. The knowledge of the structure of these "difficult" fuels and of the carbon materials produced by incomplete combustion is relevant to research for the best low-environmental impact operation of combustion systems; but an array of many analytical and spectroscopic tools are necessary, and often not sufficient, to attempt the characterization of such complex products and in particular to determine the distribution of molecular masses. In this paper the size exclusion chromatography using N-methyl-pyrrolidinone as eluent has been applied for the characterization of different carbon materials starting from typical carbon species, commercially available like polyacenaphthylene, carbon black, naphthalene pitch up to combustion products like soot and soot extract collected in fuel-rich combustion systems. Two main fractions were detected, separated and molecular weights (MWs) determined by comparison with polystyrene standards: a first fraction consisted of particles with very large molecular masses (>100000 u); a second fraction consisted of species in a relatively small MW range (200-600 u). The distribution of these fractions changes in dependence on the carbon sample characteristics. Fluorescence spectroscopy applied on the fractions separated by size-exclusion chromatography has been used and comparatively interpreted giving indications on the differences and similarities in chemical structure of such different materials.

  15. A Comparative Study of Vertebrate Corneal Structure: The Evolution of a Refractive Lens

    PubMed Central

    Winkler, Moritz; Shoa, Golroxan; Tran, Stephanie T.; Xie, Yilu; Thomasy, Sarah; Raghunathan, Vijay K.; Murphy, Christopher; Brown, Donald J.; Jester, James V.

    2015-01-01

    Purpose. Although corneal curvature plays an important role in determining the refractive power of the vertebrate eye, the mechanisms controlling corneal shape remain largely unknown. To address this question, we performed a comparative study of vertebrate corneal structure to identify potential evolutionarily based changes that correlate with the development of a corneal refractive lens. Methods. Nonlinear optical (NLO) imaging of second-harmonic–generated (SHG) signals was used to image collagen and three-dimensionally reconstruct the lamellar organization in corneas from different vertebrate clades. Results. Second-harmonic–generated images taken normal to the corneal surface showed that corneal collagen in all nonmammalian vertebrates was organized into sheets (fish and amphibians) or ribbons (reptiles and birds) extending from limbus to limbus that were oriented nearly orthogonal (ranging from 77.7°–88.2°) to their neighbors. The slight angular offset (2°–13°) created a rotational pattern that continued throughout the full thickness in fish and amphibians and to the very posterior layers in reptiles and birds. Interactions between lamellae were limited to “sutural” fibers in cartilaginous fish, and occasional lamellar branching in fish and amphibians. There was a marked increase in lamellar branching in higher vertebrates, such that birds ≫ reptiles > amphibians > fish. By contrast, mammalian corneas showed a nearly random