WorldWideScience

Sample records for model spectra based

  1. Laboratory-based grain-shape models for simulating dust infrared spectra

    NARCIS (Netherlands)

    Mutschke, H.; Min, M.; Tamanai, A.

    2009-01-01

    Context. Analysis of thermal dust emission spectra for dust mineralogy and physical grain properties depends on comparison spectra, which are either laboratory-measured infrared extinction spectra or calculated extinction cross sections based on certain grain models. Often, the agreement between the

  2. Rapid method for simulating gas spectra using reversed PCR temperature calibration models based on Hitran data

    DEFF Research Database (Denmark)

    Bak, J.

    1999-01-01

    A computer program was produced to make rapid simulations of CO gas spectra at a spectral resolution of 1 cm(-1) and at temperatures ranging from 295 to 845 K and concentrations from 5 to 400 mg/m(3). The program is based on loadings and scores from three principal component regression (PCR......) temperature calibration models. Three sets of 12 Hitran-simulated high-density spectra, each set spanning the entire temperature range at constant concentrations (50, 150, and 300 mg/m(3)), were used as calibration spectra in the PCR temperature models. All the spectra were convoluted with a sine......-squared instrumental line-shape function and reduced in the number of data points prior to PCR modeling. The simulated spectra, calculated on the basis of the PCR model parameters, were next scaled by using the areas of the spectra to represent the input concentration. The program simulates spectra very rapidly...

  3. Analysis of one- and two-particle spectra at RHIC based on a hydrodynamical model

    Indian Academy of Sciences (India)

    Tetsufumi Hirano; Kenji Morita; Shin Muroya; Chiho Nonaka

    2003-05-01

    We calculate the one-particle hadronic spectra and correlation functions of pions based on a hydrodynamical model. Parameters in the model are so chosen that the one-particle spectra reproduce experimental results of $\\sqrt{s}=130$ A$\\cdot$GeV Au + Au collisions at RHIC. Based on the numerical solution, we discuss the space-time evolution of the fluid. Two-pion correlation functions are also discussed. Our numerical solution suggests the formation of the quark–gluon plasma with large volume and low net baryon density.

  4. Energy spectra of KASCADE-Grande based on shower size measurements and different hadronic interaction models

    CERN Document Server

    Kang, D; Arteaga-Velazquez, J C; Bekk, K; Bertaina, M; Bluemer, J; Bozdog, H; Brancus, I M; Cantoni, E; Chiavassa, A; Cossavella, F; Curcio, C; Daumiller, K; de Souza, V; Di Pierro, F; Doll, P; Engel, R; Engler, J; Fuchs, B; Fuhrmann, D; Gils, H J; Glasstetter, R; Grupen, C; Haungs, A; Heck, D; Hoerandel, J R; Huber, D; Huege, T; Kampert, K -H; Klages, H O; Link, K; Luczak, P; Ludwig, M; Mathes, H J; Mayer, H J; Melissas, M; Milke, J; Mitrica, B; Morello, C; Oehlschlaeger, J; Ostapchenko, S; Palmieri, N; Petcu, M; Pierog, T; Rebel, H; Roth, M; Schieler, H; Schoo, S; Schroeder, F G; Sima, O; Toma, G; Trinchero, G C; Ulrich, H; Weindl, A; Wochele, D; Wochele, J

    2013-01-01

    KASCADE-Grande is dedicated for investigations of cosmic-ray air showers in the primary energy range from 10 PeV to 1 EeV. The multi-detector system allows us to reconstruct charged particles, electron and muon numbers for individual air showers with high accuracies. Based on the shower size ($N_{ch}$) spectra of the charged particle component, the all-particle energy spectrum of cosmic rays is reconstructed, where attenuation effects in the atmosphere are corrected by applying the constant intensity cut method. The energy calibration is performed by using CORSIKA simulations with high-energy interaction models QGSJET-II-2, QGSJET-II-4, EPOS 1.99 and SIBYLL 2.1, where FLUKA has been used as low-energy interaction model for all cases. In the different hadronic models, different abundances for shower particles are predicted. Such model differences in the observables will be compared and discussed in this contribution. Furthermore, by using data with increasing statistics, the updated energy spectra by means of ...

  5. Chemometric modelling based on 2D-fluorescence spectra without a calibration measurement.

    Science.gov (United States)

    Solle, D; Geissler, D; Stärk, E; Scheper, T; Hitzmann, B

    2003-01-22

    2D fluorescence spectra provide information from intracellular compounds. Fluorophores like trytophan, tyrosine and phenylalanin as well as NADH and flavins make the corresponding measurement systems very important for bioprocess supervision and control. The evaluation is usually based on chemometric modelling using for their calibration procedure off-line measurements of the desired process variables. Due to the data driven approach lots of off-line measurements are required. Here a methodology is presented, which enables to perform a calibration procedure of chemometric models without any further measurement. The necessary information for the calibration procedure is provided by means of the a priori knowledge about the process, i.e. a mathematical model, whose model parameters are estimated during the calibration procedure, as well as the fact that the substrate should be consumed at the end of the process run. The new methodology for chemometric calibration is applied for a batch cultivation of aerobically grown S. cerevisiae on the glucose Schatzmann medium. As will be presented the chemometric models, which are determined by this method, can be used for prediction during new process runs. The MATHLAB routine is free available on request from the authors.

  6. Phobos surface spectra mineralogical modeling

    Science.gov (United States)

    Pajola, M.; Lazzarin, M.; Dalle Ore, C. M.; Cruikshank, D. P.; Roush, T. L.; Pendleton, Y.; Bertini, I.; Magrin, S.; Carli, C.; La Forgia, F.; Barbieri, C.

    2014-04-01

    A mineralogical model composed of a mixture of Tagish Lake meteorite (TL) and Pyroxene Glass (PM80) was presented in [1] to explain the surface reflectance of Phobos from 0.25 to 4.0 μm. The positive results we obtained, when comparing the OSIRIS data [2] extended in wavelength to include the [3,4] spectra, forced us to perform a wider comparison between our TL-PM80 model and the CRISM and OMEGA Phobos spectra presented in [5]. Such spectra cover three different regions of interest (ROIs) situated in the Phobos sub-Mars hemisphere: the interior of the Stickney crater, its eastern rim, and its proximity terrain southeast of the Reldresal crater. We decided to vary the percentage mixture of the components of our model (80% TL, 20% PM80), between pure TL and pure PM80, by means of the radiative transfer code based on the [6] formulation of the slab approximation. Once this spectral range was derived, see Fig. 1, we attempted to compare it with the [5] spectra between 0.4 and 2.6 μm, i.e. below the thermal emitted radiation, to see if any spectral match was possible. We observed that CRISM scaled spectra above 1.10 μm fall within pure Tagish Lake composition and the [1] model. The CRISM data below 1.10 μm present more discrepancies with our models, in particular for the Stickney's rim spectrum. Nevertheless the TL and PM80 components seem to be good mineralogical candidates on Phobos. We performed the same analysis with the OMEGA data and, again, we found out that the Stickney's rim spectrum lies out of our model range, while the two remaining spectra still lie between pure TL and 80% TL - 20% PM80, but indicating that a different, more complicated mixture is expected in order to explain properly both the spectral trend and the possible absorption bands located above 2.0 μm. Within this analysis, we point out that a big fraction of TL material (modeled pure or present with a minimum percentage of 80% mixed together with 20% PM80) seems to explain Phobos spectral

  7. A pattern recognition system for prostate mass spectra discrimination based on the CUDA parallel programming model

    Science.gov (United States)

    Kostopoulos, Spiros; Glotsos, Dimitris; Sidiropoulos, Konstantinos; Asvestas, Pantelis; Cavouras, Dionisis; Kalatzis, Ioannis

    2014-03-01

    The aim of the present study was to implement a pattern recognition system for the discrimination of healthy from malignant prostate tumors from proteomic Mass Spectroscopy (MS) samples and to identify m/z intervals of potential biomarkers associated with prostate cancer. One hundred and six MS-spectra were studied in total. Sixty three spectra corresponded to healthy cases (PSA 10). The MS-spectra are publicly available from the NCI Clinical Proteomics Database. The pre-processing comprised the steps: denoising, normalization, peak extraction and peak alignment. Due to the enormous number of features that rose from MS-spectra as informative peaks, and in order to secure optimum system design, the classification task was performed by programming in parallel the multiprocessors of an nVIDIA GPU card, using the CUDA framework. The proposed system achieved 98.1% accuracy. The identified m/z intervals displayed significant statistical differences between the two classes and were found to possess adequate discriminatory power in characterizing prostate samples, when employed in the design of the classification system. Those intervals should be further investigated since they might lead to the identification of potential new biomarkers for prostate cancer.

  8. A semi-empirical library of galaxy spectra for Gaia classification based on SDSS data and PÉGASE models

    Science.gov (United States)

    Tsalmantza, P.; Karampelas, A.; Kontizas, M.; Bailer-Jones, C. A. L.; Rocca-Volmerange, B.; Livanou, E.; Bellas-Velidis, I.; Kontizas, E.; Vallenari, A.

    2012-01-01

    Aims: This paper is the third in a series implementing a classification system for Gaia observations of unresolved galaxies. The system makes use of template galaxy spectra in order to determine spectral classes and estimate intrinsic astrophysical parameters. In previous work we used synthetic galaxy spectra produced by PÉGASE.2 code to simulate Gaia observations and to test the performance of support vector machine (SVM) classifiers and parametrizers. Here we produce a semi-empirical library of galaxy spectra by fitting SDSS spectra with the previously produced synthetic libraries. We present (1) the semi-empirical library of galaxy spectra; (2) a comparison between the observed and synthetic spectra; and (3) first results of classification and parametrization experiments with simulated Gaia spectrophotometry of this library. Methods: We use χ2-fitting to fit SDSS galaxy spectra with the synthetic library in order to construct a semi-empirical library of galaxy spectra in which (1) the real spectra are extended by the synthetic ones in order to cover the full wavelength range of Gaia; and (2) astrophysical parameters are assigned to the SDSS spectra by the best fitting synthetic spectrum. The SVM models were trained with and applied to semi-empirical spectra. Tests were performed for the classification of spectral types and the estimation of the most significant galaxy parameters (in particular redshift, mass to light ratio and star formation history). Results: We produce a semi-empirical library of 33 670 galaxy spectra covering the wavelength range 250 to 1050 nm at a sampling of 1 nm or less. Using the results of the fitting of the SDSS spectra with our synthetic library, we investigate the range of the input model parameters that produces spectra which are in good agreement with observations. In general the results are very good for the majority of the synthetic spectra of early type, spiral and irregular galaxies, while they reveal problems in the models

  9. Spectra of conformal sigma models

    Energy Technology Data Exchange (ETDEWEB)

    Tlapak, Vaclav

    2015-04-15

    In this thesis the spectra of conformal sigma models defined on (generalized) symmetric spaces are analysed. The spaces where sigma models are conformal without the addition of a Wess-Zumino term are supermanifolds, in other words spaces that include fermionic directions. After a brief review of the general construction of vertex operators and the background field expansion, we compute the diagonal terms of the one-loop anomalous dimensions of sigma models on semi-symmetric spaces. We find that the results are formally identical to the symmetric case. However, unlike for sigma models on symmetric spaces, off diagonal terms that lead to operator mixing are also present. These are not computed here. We then present a detailed analysis of the one-loop spectrum of the supersphere S{sup 3} {sup vertical} {sup stroke} {sup 2} sigma model as one of the simplest examples. The analysis illustrates the power and simplicity of the construction. We use this data to revisit a duality with the OSP(4 vertical stroke 2) Gross-Neveu model that was proposed by Candu and Saleur. With the help of a recent all-loop result for the anomalous dimension of (1)/(2)BPS operators of Gross-Neveu models, we are able to recover the entire zero-mode spectrum of the supersphere model. We also argue that the sigma model constraints and its equations of motion are implemented correctly in the Gross-Neveu model, including the one-loop data. The duality is further supported by a new all-loop result for the anomalous dimension of the ground states of the sigma model. However, higher-gradient operators cannot be completely recovered. It is possible that this discrepancy is related to a known instability of the sigma model. The instability of sigma models is due to symmetry preserving high-gradient operators that become relevant at arbitrarily small values of the coupling. This feature has been observed long ago in one-loop calculations of the O(N)-vector model and soon been realized to be a generic

  10. A semi-empirical library of galaxy spectra for Gaia classification based on SDSS data and PEGASE models

    CERN Document Server

    Tsalmantza, P; Kontizas, M; Bailer-Jones, C A L; Rocca-Volmerange, B; Livanou, E; Bellas-Velidis, I; Kontizas, E; Vallenari, A

    2011-01-01

    Aims:This paper is the third in a series implementing a classification system for Gaia observations of unresolved galaxies. The system makes use of template galaxy spectra in order to determine spectral classes and estimate intrinsic astrophysical parameters. In previous work we used synthetic galaxy spectra produced by PEGASE.2 code to simulate Gaia observations and to test the performance of Support Vector Machine (SVM) classifiers and parametrizers. Here we produce a semi-empirical library of galaxy spectra by fitting SDSS spectra with the previously produced synthetic libraries. We present (1) the semi-empirical library of galaxy spectra, (2) a comparison between the observed and synthetic spectra, and (3) first results of claassification and parametrization experiments with simulated Gaia spectrophotometry of this library. Methods: We use chi2-fitting to fit SDSS galaxy spectra with the synthetic library in order to construct a semi-empirical library of galaxy spectra in which (1) the real spectra are ex...

  11. Hadron rapidity spectra within a hybrid model

    CERN Document Server

    Khvorostukhin, A S

    2016-01-01

    A 2-stage hybrid model is proposed that joins the fast initial state of interaction, described by the hadron string dynamics (HSD) model, to subsequent evolution of the expanding system at the second stage, treated within ideal hydrodynamics. The developed hybrid model is assigned to describe heavy-ion collisions in the energy range of the NICA collider under construction in Dubna. Generally, the model is in reasonable agreement with the available data on proton rapidity spectra. However, reproducing proton rapidity spectra, our hybrid model cannot describe the rapidity distributions of pions. The model should be improved by taking into consideration viscosity effects at the hydrodynamical stage of system evolution.

  12. DFT-based simulations of IR amide I' spectra for a small protein in solution. Comparison of explicit and empirical solvent models.

    Science.gov (United States)

    Grahnen, Johan A; Amunson, Krista E; Kubelka, Jan

    2010-10-14

    Infrared (IR) amide I' spectra are widely used for investigations of the structural properties of proteins in aqueous solution. For analysis of the experimental data, it is necessary to separate the spectral features due to the backbone conformation from those arising from other factors, in particular the interaction with solvent. We investigate the effects of solvation on amide I' spectra for a small 40-residue helix-turn-helix protein by theoretical simulations based on density functional theory (DFT). The vibrational force fields and intensity parameters for the protein amide backbone are constructed by transfer from smaller heptaamide fragments; the side chains are neglected in the DFT calculations. Solvent is modeled at two different levels: first as explicit water hydrogen bonded to the surface amide groups, treated at the same DFT level, and, second, using the electrostatic map approach combined with molecular dynamics (MD) simulation. Motional narrowing of the spectral band shapes due to averaging over the fast solvent fluctuation is introduced by use of the time-averaging approximation (TAA). The simulations are compared with the experimental amide I', including two (13)C isotopically edited spectra, corrected for the side-chain signals. Both solvent models are consistent with the asymmetric experimental band shape, which arises from the differential solvation of the amide backbone. However, the effects of (13)C isotopic labeling are best captured by the gas-phase calculations. The limitations of the solvent models and implications for the theoretical simulations of protein amide vibrational spectra are discussed.

  13. Spectra of coset sigma models

    Energy Technology Data Exchange (ETDEWEB)

    Candu, Constantin [Institut fuer Theoretische Physik, Zuerich (Switzerland); Mitev, Vladimir [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Schomerus, Volker [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group

    2013-08-15

    We compute the complete 1-loop spectrum of anomalous dimensions for the bulk fields of non-linear sigma models on symmetric coset (super)spaces G/H, both with and without world-sheet supersymmetry. In addition, we provide two new methods for the construction of partition functions in the infinite radius limit and demonstrate their efficiency in the case of (super)sphere sigma models. Our results apply to a large number of target spaces including superspheres and superprojective spaces such as the N=2 sigma model on CP{sup 3} {sup vertical} {sup stroke} {sup 4}.

  14. Video-based ocean wave spectra

    Science.gov (United States)

    Harbitz, Alf

    1994-07-01

    A particular video spot detector provides an irradiance time series from an arbitrarily chosen pixel in the video frame. The detector is applied to video records of the ocean surface, and the correspondence between the 1D irradiance frequency spectrum and the corresponding ocean surface elevation spectrum is studied. A major experimental results is that the frequency peak in the irradiance spectrum for a typical wind-driven sea is significantly enhanced compared to the surface slope spectrum. Video experiments from the oil rig Gullfaks A in the North Sea show an excellent agreement between the enhanced peak frequency in the irradiance spectrum and the peak frequency in the surface elevation spectrum measured by a microwave remote ocean surveillance wave radar. The enhancement of the peak in the irradiance spectrum is explained by a strong nonlinear geometrical projection effect. This is due to the rather small look angle with the horizontal, which is chosen so as to neglect irradiance contributions from beneath the sea surface. Based on a simple stochastic model that takes the geometric effect into account, irradiance spectra are simulated and are in good agreement with the experimental spectra.

  15. Students' Mental Models of Atomic Spectra

    Science.gov (United States)

    Körhasan, Nilüfer Didis; Wang, Lu

    2016-01-01

    Mental modeling, which is a theory about knowledge organization, has been recently studied by science educators to examine students' understanding of scientific concepts. This qualitative study investigates undergraduate students' mental models of atomic spectra. Nine second-year physics students, who have already taken the basic chemistry and…

  16. DFT-based simulations of amide I' IR spectra of a small protein in solution using empirical electrostatic map with a continuum solvent model.

    Science.gov (United States)

    Welch, William R W; Kubelka, Jan

    2012-09-01

    A continuum solvent model was tested for simulations of amide I' IR spectra for a 40-residue subdomain of P22 viral coat protein in aqueous solution. Spectra obtained using DFT (BPW91/6-31G**) parameters for a reduced all-Ala representation of the protein were corrected by an electrostatic potential map obtained from the solvent cavity surface and AMBER99 side-chain atom partial charges. Various cavity sizes derived from van der Waals atomic radii with an added effective solvent radius up to 2.0 Å were tested. The interplay of the side-chain and solvent electrostatic effects was investigated by considering the side chains and solvent separately as well as together. The sensitivity to side-chain conformational fluctuations and to the parametrization of C(β) group partial charges was also tested. Simulation results were compared to the experimental amide I' spectra of P22 subdomain, including two (13)C isotopically edited variants, as well as to the previous simulations based on the molecular dynamics trajectory in explicit solvent. For small cavity sizes, between van der Waals and that with added solvent radius of 0.5 Å, better qualitative agreement with experiment was obtained than with the explicit solvent representation, in particular for the (13)C-labeled spectra. Larger protein cavities led to progressively worse predictions due to increasingly stronger electrostatic effects of side chains, which could no longer be well compensated for by the solvent potential. Balance between side-chain and solvent electrostatic effects is important in determining the width and shape of the simulated amide I', which is also virtually unaffected by side-chain-geometry fluctuations. The continuum solvent model combined with the electrostatic map is a computationally efficient and potentially robust approach for the simulations of IR spectra of proteins in solution.

  17. SANS spectra of the fractal supernucleosomal chromatin structure models

    Science.gov (United States)

    Ilatovskiy, Andrey V.; Lebedev, Dmitry V.; Filatov, Michael V.; Petukhov, Michael G.; Isaev-Ivanov, Vladimir V.

    2012-03-01

    The eukaryotic genome consists of chromatin—a nucleoprotein complex with hierarchical architecture based on nucleosomes, the organization of higher-order chromatin structures still remains unknown. Available experimental data, including SANS spectra we had obtained for whole nuclei, suggested fractal nature of chromatin. Previously we had built random-walk supernucleosomal models (up to 106 nucleosomes) to interpret our SANS spectra. Here we report a new method to build fractal supernucleosomal structure of a given fractal dimension or two different dimensions. Agreement between calculated and experimental SANS spectra was significantly improved, especially for model with two fractal dimensions—3 and 2.

  18. [A Study of the Relationship Among Genetic Distances, NIR Spectra Distances, and NIR-Based Identification Model Performance of the Seeds of Maize Iinbred Lines].

    Science.gov (United States)

    Liu, Xu; Jia, Shi-qiang; Wang, Chun-ying; Liu, Zhe; Gu, Jian-cheng; Zhai, Wei; Li, Shao-ming; Zhang, Xiao-dong; Zhu, De-hai; Huang, Hua-jun; An, Dong

    2015-09-01

    This paper explored the relationship among genetic distances, NIR spectra distances and NIR-based identification model performance of the seeds of maize inbred lines. Using 3 groups (total 15 pairs) of maize inbred lines whose genetic distaches are different as experimental materials, we calculates the genetic distance between these seeds with SSR markers and uses Euclidean distance between distributed center points of maize NIR spectrum in the PCA space as the distances of NIR spectrum. BPR method is used to build identification model of inbred lines and the identification accuracy is used as a measure of model identification performance. The results showed that, the correlation of genetic distance and spectra distancesis 0.9868, and it has a correlation of 0.9110 with the identification accuracy, which is highly correlated. This means near-Infrared spectrum of seedscan reflect genetic relationship of maize inbred lines. The smaller the genetic distance, the smaller the distance of spectrum, the poorer ability of model to identify. In practical application, near infrared spectrum analysis technology has the potential to be used to analyze maize inbred genetic relations, contributing much to genetic breeding, identification of species, purity sorting and so on. What's more, when creating a NIR-based identification model, the impact of the maize inbred lines which have closer genetic relationship should be fully considered.

  19. Usage of Parameterized Fatigue Spectra and Physics-Based Systems Engineering Models for Wind Turbine Component Sizing: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Parsons, Taylor; Guo, Yi; Veers, Paul; Dykes, Katherine; Damiani, Rick

    2016-01-26

    Software models that use design-level input variables and physics-based engineering analysis for estimating the mass and geometrical properties of components in large-scale machinery can be very useful for analyzing design trade-offs in complex systems. This study uses DriveSE, an OpenMDAO-based drivetrain model that uses stress and deflection criteria to size drivetrain components within a geared, upwind wind turbine. Because a full lifetime fatigue load spectrum can only be defined using computationally-expensive simulations in programs such as FAST, a parameterized fatigue loads spectrum that depends on wind conditions, rotor diameter, and turbine design life has been implemented. The parameterized fatigue spectrum is only used in this paper to demonstrate the proposed fatigue analysis approach. This paper details a three-part investigation of the parameterized approach and a comparison of the DriveSE model with and without fatigue analysis on the main shaft system. It compares loads from three turbines of varying size and determines if and when fatigue governs drivetrain sizing compared to extreme load-driven design. It also investigates the model's sensitivity to shaft material parameters. The intent of this paper is to demonstrate how fatigue considerations in addition to extreme loads can be brought into a system engineering optimization.

  20. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    Science.gov (United States)

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS.

  1. Cancer detection based on Raman spectra super-paramagnetic clustering

    Science.gov (United States)

    González-Solís, José Luis; Guizar-Ruiz, Juan Ignacio; Martínez-Espinosa, Juan Carlos; Martínez-Zerega, Brenda Esmeralda; Juárez-López, Héctor Alfonso; Vargas-Rodríguez, Héctor; Gallegos-Infante, Luis Armando; González-Silva, Ricardo Armando; Espinoza-Padilla, Pedro Basilio; Palomares-Anda, Pascual

    2016-08-01

    The clustering of Raman spectra of serum sample is analyzed using the super-paramagnetic clustering technique based in the Potts spin model. We investigated the clustering of biochemical networks by using Raman data that define edge lengths in the network, and where the interactions are functions of the Raman spectra's individual band intensities. For this study, we used two groups of 58 and 102 control Raman spectra and the intensities of 160, 150 and 42 Raman spectra of serum samples from breast and cervical cancer and leukemia patients, respectively. The spectra were collected from patients from different hospitals from Mexico. By using super-paramagnetic clustering technique, we identified the most natural and compact clusters allowing us to discriminate the control and cancer patients. A special interest was the leukemia case where its nearly hierarchical observed structure allowed the identification of the patients's leukemia type. The goal of this study is to apply a model of statistical physics, as the super-paramagnetic, to find these natural clusters that allow us to design a cancer detection method. To the best of our knowledge, this is the first report of preliminary results evaluating the usefulness of super-paramagnetic clustering in the discipline of spectroscopy where it is used for classification of spectra.

  2. Fitting and Comparison of Models of Radio Spectra

    CERN Document Server

    Nikolic, Bojan

    2009-01-01

    I describe an approach to fitting and comparison of radio spectra based on Bayesian analysis and realised using a new implementation of the nested sampling algorithm. Such an approach improves on the commonly used maximum-likelihood fitting of radio spectra by allowing objective model selection, calculation of the full probability distributions of the model parameters and provides a natural mechanism for including information other than the measured spectra through priors. In this paper I cover the theoretical background, the algorithms used and the implementation details of the computer code. I also briefly illustrate the method with some previously published data for three near-by galaxies. In forthcoming papers we will present the results of applying this analysis larger data sets, including some new observations, and the physical conclusions that can be made. The computer code as well as the overall approach described here may also be useful for analysis of other multi-chromatic broad-band observations an...

  3. Modeling degradation in SOEC impedance spectra

    DEFF Research Database (Denmark)

    Jensen, Søren Højgaard; Hauch, Anne; Knibbe, Ruth;

    2013-01-01

    Solid oxide cell (SOC) performance is limited by various processes. One way to investigate these processes is by electrochemical impedance spectroscopy. In order to quantify and characterize the processes, an equivalent circuit can be used to model the SOC impedance spectra (IS). Unfortunately......, the optimal equivalent circuit is often unknown and to complicate matters further, several processes contribute to the SOC impedance - making detailed process characterization difficult. In this work we analyze and model a series of IS measured during steam electrolysis operation of an SOC. During testing......, degradation is only observed in the Ni/YSZ electrode and not in the electrolyte or the LSM/YSZ electrode. A batch fit of the differences between the IS shows that a modified Gerischer element provides a better fit to the Ni/YSZ electrode impedance than the frequently used RQ element - albeit neither...

  4. A Comprehensive Investigation Into Modeling Supernovae Spectra

    Science.gov (United States)

    Hillier, Desmond

    Supernovae are a rich source of information. By studying their light curves and spectra we gain insights into stellar evolution, the nature of the progenitor star, surface abundances at the time of the explosion, whether previous mass-loss episodes have occurred, the physics of the explosion including the amount and type of elements synthesized, and whether the explosion has produced significant mixing between shells of different chemical composition. To maximize the information that can be gleaned from observations of supernovae it is essential that we have the necessary spectroscopic tools. To this end, we are developing a code, CMFGEN, capable of modeling supernova light curves and spectra. The code is currently being used, to study core-collapse supernovae as well as those arising from the nuclear detonation of a White Dwarf star. We wish to extend CMFGEN's capabilities by developing a procedure to handle non-monotonic velocity flows so that we can treat shock breakout and the interaction of supernova ejecta with circumstellar material. We will also investigate magnetar-powered SNe, and explore the connection between Type Ib and Type Ic supernovae and those supernovae associated with long-duration gamma-ray bursters. Through detailed studies of individual supernova, and through the construction of model grids, we are able to infer deficiencies in our modeling, in our atomic data, and in the progenitor models, and hence make refinements so that we can improve our understanding of all SNe classes. Previous (IUE), current (HST, Chandra, GALEX), and future NASA missions (James Webb Telescope) do/will provide a wealth of data on supernovae. The proposed research is related to strategic subgoal 3D: "Discover the origin, structure, evolution, and destiny of the universe, and search for Earth-like planets." Supernovae are inherently coupled to the evolution of the universe and life: They can trigger star formation and they provide the raw materials (e.g., oxygen

  5. Rendering Optical Effects Based on Spectra Representation in Complex Scenes

    OpenAIRE

    Dong, Weiming

    2006-01-01

    http://www.springerlink.com/; Rendering the structural color of natural objects or modern industrial products in the 3D environment is not possible with RGB-based graphics platforms and software and very time consuming, even with the most efficient spectra representation based methods previously proposed. Our framework allows computing full spectra light object interactions only when it is needed, i.e. for the part of the scene that requires simulating special spectra sensitive phenomena. Ach...

  6. An unbalanced spectra classification method based on entropy

    Science.gov (United States)

    Liu, Zhong-bao; Zhao, Wen-juan

    2017-05-01

    How to solve the problem of distinguishing the minority spectra from the majority of the spectra is quite important in astronomy. In view of this, an unbalanced spectra classification method based on entropy (USCM) is proposed in this paper to deal with the unbalanced spectra classification problem. USCM greatly improves the performances of the traditional classifiers on distinguishing the minority spectra as it takes the data distribution into consideration in the process of classification. However, its time complexity is exponential with the training size, and therefore, it can only deal with the problem of small- and medium-scale classification. How to solve the large-scale classification problem is quite important to USCM. It can be easily obtained by mathematical computation that the dual form of USCM is equivalent to the minimum enclosing ball (MEB), and core vector machine (CVM) is introduced, USCM based on CVM is proposed to deal with the large-scale classification problem. Several comparative experiments on the 4 subclasses of K-type spectra, 3 subclasses of F-type spectra and 3 subclasses of G-type spectra from Sloan Digital Sky Survey (SDSS) verify USCM and USCM based on CVM perform better than kNN (k nearest neighbor) and SVM (support vector machine) in dealing with the problem of rare spectra mining respectively on the small- and medium-scale datasets and the large-scale datasets.

  7. Body vibrational spectra of metal flute models

    Science.gov (United States)

    Hurtgen, Clare M.; Lawson, Dewey T.

    2002-11-01

    For years, flutists have argued over the tonal advantages of using different precious metals for their instruments. Occasionally, scientists have entered the fray and attempted to offer an objective point of view based on experimental measurements. However, their research often involved actual instruments and performers, ignoring variations in wall thickness, craftsmanship, and human consistency. These experiments have been conducted using a variety of methods; all have concluded that wall material has no effect on tone. This paper approaches the question using simple tubular models, excited by a wind source through a fipple mouthpiece. The amplitude and phase of the harmonic components of the body vibrational signal were measured with a stereo cartridge. Results demonstrated the existence of complex patterns of wall vibrations in the vicinity of a tone hole lattice, at frequencies that match significant harmonics of the air column. Additionally, the tube wall was found to expand in a nonuniform or ''elliptical'' manner due to the asymmetry of the tone holes. While this method is somewhat removed from direct musical applications, it can provide an objective, quantitative basis for assessing the source of differences among flutes. [Work financed by two Undergraduate Research Support grants from Duke University.

  8. A transient model to simulate HTPEM fuel cell impedance spectra

    DEFF Research Database (Denmark)

    Vang, Jakob Rabjerg; Andreasen, Søren Juhl; Kær, Søren Knudsen

    2012-01-01

    This paper presents a spatially resolved transient fuel cell model applied to the simulation of high temperature PEM fuel cell impedance spectra. The model is developed using a 2D finite volume method approach. The model is resolved along the channel and across the membrane. The model considers...

  9. Modeling of A-DLTS Spectra of MOS Structures

    Directory of Open Access Journals (Sweden)

    Peter Hockicko

    2008-01-01

    Full Text Available Acquisition of basic characteristic of defects has become possible through a wide class of measurement techniqueswhich probe the interface, the near interface, as well as the bulk of semiconductor. Results presented here are basedessentially on the acoustic version of Deep Level Transient Spectroscopy (A-DLTS measurements. This method is based onthe acoustoelectric response effect observed at the interface. The A-DLTS uses the acoustoelectric response signal (ARSproduced by MOS structure interface when a longitudal acoustic wave propagates through a structure. The ARS is extremelysensitive to external conditions of the structure and reflects any changes in the charge distribution connected with chargedtraps. The temperature dependence of ARS after bias voltage step application is investigated and the activation energies andsome other parameters of traps at the insulator – semiconductor interface are determined. The results obtained formArrhenius plots of A-DLTS spectra of selected MOS structures are compared with results obtained from modeling of ADLTS spectra using theoretical model.

  10. Modeling of uncertain spectra through stochastic autoregressive systems

    Science.gov (United States)

    Wang, Yiwei; Wang, X. Q.; Mignolet, Marc P.; Yang, Shuchi; Chen, P. C.

    2016-03-01

    The focus of this investigation is on the formulation and validation of a modeling strategy of the uncertainty that may exist on the specification of the power spectral density of scalar stationary processes and on the spectral matrices of vector ones. These processes may, for example, be forces on a structure originating from natural phenomena which are coarsely modeled (i.e., with epistemic uncertainty) or are specified by parameters unknown (i.e., with aleatoric uncertainty) in the application considered. The propagation of the uncertainty, e.g., to the response of the structure, may be carried out provided that a stochastic model of the uncertainty in the power spectral density/matrix is available from which admissible samples can be efficiently generated. Such a stochastic model will be developed here through an autoregressive-based parameterization of the specified baseline power spectral density/matrix and of its random samples. Autoregressive (AR) models are particularly well suited for this parametrization since their spectra are known to converge to a broad class of spectra (all non-pathological spectra) as the AR order increases. Note that the characterization of these models is not achieved directly in terms of their coefficients but rather in terms of their reflection coefficients which lie (or their eigenvalues in the vector process case) in the domain [0,1) as a necessary and sufficient condition for stability. Maximum entropy concepts are then employed to formulate the distribution of the reflection coefficients in both scalar and vector process case leading to a small set of hyperparameters of the uncertain model. Depending on the information available, these hyperparameters could either be varied in a parametric study format to assess the effects of uncertainty or could be identified, e.g., in a maximum likelihood format, from observed data. The validation and assessment of these concepts is finally achieved on several examples including the

  11. The Impact of Stellar Model Spectra in Disk Detection

    CERN Document Server

    Sinclair, J A; Greaves, J S

    2010-01-01

    We present a study of the impact of different model groups in the detection of circumstellar debris disks. Almost all previous studies in this field have used Kurucz model spectra to predict the stellar contribution to the flux at the wavelength of observation thus determining the existence of a disk excess. Only recently have other model groups or families like Marcs and NextGen-Phoenix become available to the same extent. This study aims to determine whether the predicted stellar flux of a disk target can change with the choice of model family - can a disk excess be present in the use of one model family whilst being absent from another? A simple comparison of Kurucz model spectra with Mrcs and NextGen model spectra of identical stellar parameters was conducted and differences were present at near-infrared wavelengths. Model spectra often do not extend in wavelength to that of observation and therefore extrapolation of the spectrum is required. In extrapolation of model spectra to the Spitzer MIPS passbands...

  12. A simple model for strong ground motions and response spectra

    Science.gov (United States)

    Safak, Erdal; Mueller, Charles; Boatwright, John

    1988-01-01

    A simple model for the description of strong ground motions is introduced. The model shows that response spectra can be estimated by using only four parameters of the ground motion, the RMS acceleration, effective duration and two corner frequencies that characterize the effective frequency band of the motion. The model is windowed band-limited white noise, and is developed by studying the properties of two functions, cumulative squared acceleration in the time domain, and cumulative squared amplitude spectrum in the frequency domain. Applying the methods of random vibration theory, the model leads to a simple analytical expression for the response spectra. The accuracy of the model is checked by using the ground motion recordings from the aftershock sequences of two different earthquakes and simulated accelerograms. The results show that the model gives a satisfactory estimate of the response spectra.

  13. A rotating string model versus baryon spectra

    CERN Document Server

    Sonnenschein, Jacob

    2014-01-01

    We continue our program of describing hadrons as rotating strings with massive endpoints. In this paper we propose models of baryons and confront them with the baryon Regge trajectories. We show that these are best fitted by a model of a single string with a quark at one endpoint and a diquark at the other. This model is preferred over the Y-shaped string model with a quark at each endpoint. We show how the model follows from a stringy model of the holographic baryon which includes a baryonic vertex connected with $N_c$ strings to flavor probe branes. From fitting to baryonic data we find that there is no clear evidence for a non-zero baryonic vertex mass, but if there is such a mass it should be located at one of the string endpoints. The available baryon trajectories in the angular momentum plane $(J,M^2)$, involving light, strange, and charmed baryons, are rather well fitted when adding masses to the string endpoints, with a single universal slope $\\alp = 0.95$ GeV$^{-2}$. Most of the results for the quark...

  14. Refined conformal spectra in the dimer model

    CERN Document Server

    Rasmussen, Jorgen

    2012-01-01

    Working with Lieb's transfer matrix for the dimer model, we point out that the full set of dimer configurations may be partitioned into disjoint subsets (sectors) closed under the action of the transfer matrix. These sectors are labelled by an integer or half-integer quantum number we call the variation index. In the continuum scaling limit, each sector gives rise to a representation of the Virasoro algebra. We determine the corresponding conformal partition functions and their finitizations, and observe an intriguing link to the Ramond and Neveu-Schwarz sectors of the critical dense polymer model as described by a conformal field theory with central charge c=-2.

  15. Calculation of delayed-neutron energy spectra in a QRPA-Hauser-Feshbach model

    Energy Technology Data Exchange (ETDEWEB)

    Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory; Wilson, William B [Los Alamos National Laboratory

    2008-01-01

    Theoretical {beta}-delayed-neutron spectra are calculated based on the Quasiparticle Random-Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after {beta} decay to the granddaughter residual are more accurately calculated than in previous evaluations, including all the microscopic nuclear structure information, such as a Gamow-Teller strength distribution and discrete states in the granddaughter. The calculated delayed-neutron spectra agree reasonably well with those evaluations in the ENDF decay library, which are based on experimental data. The model was adopted to generate the delayed-neutron spectra for all 271 precursors.

  16. Model Atmospheres and Transit Spectra for Hot Rocky Planets

    Science.gov (United States)

    Lupu, Roxana

    We propose to build a versatile set of self-consistent atmospheric models for hot rocky exoplanets and use them to predict their transit and eclipse spectra. Hot rocky exoplanets will form the majority of small planets in close-in orbits to be discovered by the TESS and Kepler K2 missions, and offer the best opportunity for characterization with current and future instruments. We will use fully non-grey radiative-convective atmospheric structure codes with cloud formation and vertical mixing, combined with a self-consistent treatment of gas chemistry above the magma ocean. Being in equilibrium with the surface, the vaporized rock material can be a good tracer of the bulk composition of the planet. We will derive the atmospheric structure and escape rates considering both volatile-free and volatile bearing compositions, which reflect the diversity of hot rocky planet atmospheres. Our models will inform follow- up observations with JWST and ground-based instruments, aid the interpretation of transit and eclipse spectra, and provide a better understanding of volatile loss in these atmospheres. Such results will help refine our picture of rocky planet formation and evolution. Planets in ultra-short period (USP) orbits are a special class of hot rocky exoplanets. As shown by Kepler, these planets are generally smaller than 2 Earth radii, suggesting that they are likely to be rocky and could have lost their volatiles through photo-evaporation. Being close to their host stars, these planets are ultra-hot, with estimated temperatures of 1000-3000 K. A number of USP planets have been already discovered (e.g. Kepler-78 b, CoRoT-7 b, Kepler-10 b), and this number is expected to grow by confirming additional planet candidates. The characterization of planets on ultra-short orbits is advantageous due to the larger number of observable transits, and the larger transit signal in the case of an evaporating atmosphere. Much advance has been made in understanding and characterizing

  17. Soft-wall modelling of meson spectra

    CERN Document Server

    Afonin, S S

    2016-01-01

    The holographic methods inspired by the gauge/gravity correspondence from string theory have been actively applied to the hadron spectroscopy in the last eleven years. Within the phenomenological bottom-up approach, the linear Regge-like trajectories for light mesons are naturally reproduced in the so-called "Soft-wall" holographic models. I will give a very short review of the underlying ideas and technical aspects related to the meson spectroscopy. A generalization of soft-wall description of Regge trajectories to arbitrary intercept is proposed. The problem of incorporation of the chiral symmetry breaking is discussed.

  18. Parametric models of reflectance spectra for dyed fabrics

    Science.gov (United States)

    Aiken, Daniel C.; Ramsey, Scott; Mayo, Troy; Lambrakos, Samuel G.; Peak, Joseph

    2016-05-01

    This study examines parametric modeling of NIR reflectivity spectra for dyed fabrics, which provides for both their inverse and direct modeling. The dye considered for prototype analysis is triarylamine dye. The fabrics considered are camouflage textiles characterized by color variations. The results of this study provide validation of the constructed parametric models, within reasonable error tolerances for practical applications, including NIR spectral characteristics in camouflage textiles, for purposes of simulating NIR spectra corresponding to various dye concentrations in host fabrics, and potentially to mixtures of dyes.

  19. Improved Calibration of Near-Infrared Spectra by Using Ensembles of Neural Network Models

    OpenAIRE

    Ukil, A.; Bernasconi, J.; Braendle, H.; Buijs, H.; Bonenfant, S.

    2015-01-01

    IR or near-infrared (NIR) spectroscopy is a method used to identify a compound or to analyze the composition of a material. Calibration of NIR spectra refers to the use of the spectra as multivariate descriptors to predict concentrations of the constituents. To build a calibration model, state-of-the-art software predominantly uses linear regression techniques. For nonlinear calibration problems, neural network-based models have proved to be an interesting alternative. In this paper, we propo...

  20. LSD-based analysis of high-resolution stellar spectra

    Science.gov (United States)

    Tsymbal, V.; Tkachenko, A.; Van, Reeth T.

    2014-11-01

    We present a generalization of the method of least-squares deconvolution (LSD), a powerful tool for extracting high S/N average line profiles from stellar spectra. The generalization of the method is effected by extending it towards the multiprofile LSD and by introducing the possibility to correct the line strengths from the initial mask. We illustrate the new approach by two examples: (a) the detection of astroseismic signatures from low S/N spectra of single stars, and (b) disentangling spectra of multiple stellar objects. The analysis is applied to spectra obtained with 2-m class telescopes in the course of spectroscopic ground-based support for space missions such as CoRoT and Kepler. Usually, rather high S/N is required, so smaller telescopes can only compete successfully with more advanced ones when one can apply a technique that enables a remarkable increase in the S/N of the spectra which they observe. Since the LSD profiles have a potential for reconstruction what is common in all the spectral profiles, it should have a particular practical application to faint stars observed with 2-m class telescopes and whose spectra show remarkable LPVs.

  1. Comparative Modelling of the Spectra of Cool Giants

    Science.gov (United States)

    Lebzelter, T.; Heiter, U.; Abia, C.; Eriksson, K.; Ireland, M.; Neilson, H.; Nowotny, W; Maldonado, J; Merle, T.; Peterson, R.; hide

    2012-01-01

    Our ability to extract information from the spectra of stars depends on reliable models of stellar atmospheres and appropriate techniques for spectral synthesis. Various model codes and strategies for the analysis of stellar spectra are available today. Aims. We aim to compare the results of deriving stellar parameters using different atmosphere models and different analysis strategies. The focus is set on high-resolution spectroscopy of cool giant stars. Methods. Spectra representing four cool giant stars were made available to various groups and individuals working in the area of spectral synthesis, asking them to derive stellar parameters from the data provided. The results were discussed at a workshop in Vienna in 2010. Most of the major codes currently used in the astronomical community for analyses of stellar spectra were included in this experiment. Results. We present the results from the different groups, as well as an additional experiment comparing the synthetic spectra produced by various codes for a given set of stellar parameters. Similarities and differences of the results are discussed. Conclusions. Several valid approaches to analyze a given spectrum of a star result in quite a wide range of solutions. The main causes for the differences in parameters derived by different groups seem to lie in the physical input data and in the details of the analysis method. This clearly shows how far from a definitive abundance analysis we still are.

  2. X-ray spectra of high temperature tungsten plasma calculated with collisional radiative model

    Institute of Scientific and Technical Information of China (English)

    Wang Jun; Zhang Hong; Cheng Xin-Lu

    2013-01-01

    Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor (ITER),so the determination and modeling of spectra of tungsten plasma,especially the spectra at high temperature were intensely focused on recently.In this work,using the atomic structure code of Cowan,a collisional radiative model (CRM) based on the spin-orbit-split-arrays is developed.Based on this model,the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated.The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%,respectively.The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.

  3. Metallicity calibration for solar type stars based on red spectra

    Institute of Scientific and Technical Information of China (English)

    Jing-Kun Zhao; Gang Zhao; Yu-Qin Chen; A-Li Luo

    2011-01-01

    Based on a high resolution and high signal-to-noise ratio (S/N) spectral analysis of 90 solar-type stars, we have established several new metallicity calibrations in the Teff range [5600, 6500] K based on red spectra with the wavelength range of 560-880 nm. The new metallicity calibrations are applied to determine the metallicity of solar analogs selected from Sloan Digital Sky Survey (SDSS) spectra. There is a good consistent result with the adopted value presented in SDSS-DR7 and a small scatter of 0.26 dex for stars with S/N > 50 being obtained. This study provides a new reliable way to derive the metallicity for solar-like stars with low resolution spectra.In particular, our calibrations are useful for finding metal-rich stars, which are missing in the SEGUE Stellar Parameter Pipeline.

  4. Spectra of heavy-light mesons in a relativistic model

    CERN Document Server

    Liu, Jing-Bin

    2016-01-01

    The spectra and wave functions of heavy-light mesons are calculated within a relativistic quark model, which is derived from the instantaneous Bethe-Salpeter equation by applying the Foldy-Wouthuysen transformation on the heavy quark. The kernel we choose is based on scalar confining and vector Coulomb potentials. The Hamiltonian for heavy-light quark-antiquark system is calculated up to order $1/m_Q^2$. The results are in good agreement with available experimental data except for the masses of the anomalous $D_{s0}^*(2317)$ and $D_{s1}(2460)$ states. The newly observed charmed meson states can be accommodated successfully in the relativistic model and their assignments are presented, the $D_{sJ}^*(2860)$ can be interpreted as the $|1^{3/2}D_1\\rangle$ and $|1^{5/2}D_3\\rangle$ states being the $J^P=1^-$ and $3^-$ members of the 1D family in our model.

  5. Spreadsheet-Based Program for Simulating Atomic Emission Spectra

    Science.gov (United States)

    Flannigan, David J.

    2014-01-01

    A simple Excel spreadsheet-based program for simulating atomic emission spectra from the properties of neutral atoms (e.g., energies and statistical weights of the electronic states, electronic partition functions, transition probabilities, etc.) is described. The contents of the spreadsheet (i.e., input parameters, formulas for calculating…

  6. Distinguishing Vaccinium species by chemical fingerprinting based on NMR spectra, validated with spectra collected in different laboratories.

    Science.gov (United States)

    Markus, Michelle A; Ferrier, Jonathan; Luchsinger, Sarah M; Yuk, Jimmy; Cuerrier, Alain; Balick, Michael J; Hicks, Joshua M; Killday, K Brian; Kirby, Christopher W; Berrue, Fabrice; Kerr, Russell G; Knagge, Kevin; Gödecke, Tanja; Ramirez, Benjamin E; Lankin, David C; Pauli, Guido F; Burton, Ian; Karakach, Tobias K; Arnason, John T; Colson, Kimberly L

    2014-06-01

    A method was developed to distinguish Vaccinium species based on leaf extracts using nuclear magnetic resonance spectroscopy. Reference spectra were measured on leaf extracts from several species, including lowbush blueberry (Vaccinium angustifolium), oval leaf huckleberry (Vaccinium ovalifolium), and cranberry (Vaccinium macrocarpon). Using principal component analysis, these leaf extracts were resolved in the scores plot. Analysis of variance statistical tests demonstrated that the three groups differ significantly on PC2, establishing that the three species can be distinguished by nuclear magnetic resonance. Soft independent modeling of class analogies models for each species also showed discrimination between species. To demonstrate the robustness of nuclear magnetic resonance spectroscopy for botanical identification, spectra of a sample of lowbush blueberry leaf extract were measured at five different sites, with different field strengths (600 versus 700 MHz), different probe types (cryogenic versus room temperature probes), different sample diameters (1.7 mm versus 5 mm), and different consoles (Avance I versus Avance III). Each laboratory independently demonstrated the linearity of their NMR measurements by acquiring a standard curve for chlorogenic acid (R(2) = 0.9782 to 0.9998). Spectra acquired on different spectrometers at different sites classifed into the expected group for the Vaccinium spp., confirming the utility of the method to distinguish Vaccinium species and demonstrating nuclear magnetic resonance fingerprinting for material validation of a natural health product. Georg Thieme Verlag KG Stuttgart · New York.

  7. EPR spectra of four gadolinium complexes with Schiff bases

    Institute of Scientific and Technical Information of China (English)

    姚克敏; 陈德余; 封子先; 李冬成; 冯亚菲; 何玲

    1995-01-01

    EPR spectra of four new gadolinium complexes with Schiff bases in polycrystalline powder and those of these complexes in three organic solvents were investigated at different temperatures. It has been observed for the first time that their freezing solution spectra are quite different from each other. In THF one peak was observed only, but there were three peaks and typical "U" spectral features appearing in DMF and DMSO at low temperatures. On the basis of spin Hamiltonian of S = 7/2 system, the correlations between crystal field strength in complexes and local symmetry around Gd3+ ions are discussed.

  8. Cross-spectra over the sea from observations and mesoscale modelling

    DEFF Research Database (Denmark)

    Vincent, Claire Louise; Larsén, Xiaoli Guo; Larsen, Søren Ejling

    2013-01-01

    Cospectra and quadrature spectra are calculated for six pairs of tall offshore measurement masts near the Horns Rev I wind farm in the Danish North Sea and the Nysted wind farm in the Baltic sea. The mast-pairs are separated from one another by horizontal distances of 2.13–12.4 km. Cospectra...... based on 3-month simulations using the weather research and forecasting (WRF) numerical model with a horizontal grid spacing of 2 km. For the sea-fetch directions, good agreement in spectral properties between the model and observations is found. Analytical expressions based on the properties...... of the cross-correlation function and an exponentially decaying coherence function are fitted to the normalized cospectra and quadrature spectra. The expressions are shown to be a good fit to the spectra calculated from the WRF simulations and to the observed spectra for directions with a long sea-fetch, which...

  9. Features-Based Deisotoping Method for Tandem Mass Spectra

    Directory of Open Access Journals (Sweden)

    Zheng Yuan

    2011-01-01

    Full Text Available For high-resolution tandem mass spectra, the determination of monoisotopic masses of fragment ions plays a key role in the subsequent peptide and protein identification. In this paper, we present a new algorithm for deisotoping the bottom-up spectra. Isotopic-cluster graphs are constructed to describe the relationship between all possible isotopic clusters. Based on the relationship in isotopic-cluster graphs, each possible isotopic cluster is assessed with a score function, which is built by combining nonintensity and intensity features of fragment ions. The non-intensity features are used to prevent fragment ions with low intensity from being removed. Dynamic programming is adopted to find the highest score path with the most reliable isotopic clusters. The experimental results have shown that the average Mascot scores and F-scores of identified peptides from spectra processed by our deisotoping method are greater than those by YADA and MS-Deconv software.

  10. Spectra of heavy-light mesons in a relativistic model

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jing-Bin; Lue, Cai-Dian [Institute of High Energy Physics, Beijing (China)

    2017-05-15

    The spectra and wave functions of heavy-light mesons are calculated within a relativistic quark model which is based on a heavy-quark expansion of the instantaneous Bethe-Salpeter equation by applying the Foldy-Wouthuysen transformation. The kernel we choose is the standard combination of linear scalar and Coulombic vector. The effective Hamiltonian for heavy-light quark-antiquark system is calculated up to order 1/m{sub Q}{sup 2}. Our results are in good agreement with available experimental data except for the anomalous D{sub s0}{sup *}(2317) and D{sub s1}(2460) states. The newly observed heavy-light meson states can be accommodated successfully in the relativistic quark model with their assignments presented. The D{sub sJ}{sup *}(2860) can be interpreted as the vertical stroke 1{sup 3/2}D{sub 1} right angle and vertical stroke 1{sup 5/2}D{sub 3} right angle states being members of the 1D family with J{sup P} = 1{sup -} and 3{sup -}. (orig.)

  11. Multisource thermal model to the transverse momentum spectra in pp collisions at RHIC and LHC energies

    CERN Document Server

    Li, BC; Liu, F; Wen, XJ

    2016-01-01

    In an improved multisource thermal model, we systematically investigate the transverse momentum spectra in pp collisions at high energies ranging from 62.4 GeV to 7 TeV. The results are compared with the experimental data in RHIC and LHC. Based on the collision energy dependence of the source-excitation factors, we estimate the transverse momentum spectra in pp collisions at higher energies, potential future pp colliders operating at 33 and 100 TeV.

  12. A Spatial Correlation Model of Peak Ground Acceleration and Response Spectra Based on Data of the Istanbul Earthquake Rapid Response and Early Warning System

    Science.gov (United States)

    Wagener, Thomas; Goda, Katsuichiro; Erdik, Mustafa; Daniell, James; Wenzel, Friedemann

    2016-04-01

    Ground motion intensity measures such as the peak ground acceleration (PGA) and the pseudo spectral acceleration (PSA) at two sites due to the same seismic event are correlated. The spatial correlation needs to be considered when modelling ground-motion fields for seismic loss assessments, since it can have a significant influence on the statistical moments and probability distribution of aggregated seismic loss of a building portfolio. Empirical models of spatial correlation of ground motion intensity measures exist only for a few seismic regions in the world such as Japan, Taiwan and California, since for this purpose a dense observation network of earthquake ground motion is required. The Istanbul Earthquake Rapid Response and Early Warning System (IERREWS) provides one such dense array with station spacing of typically 2 km in the urban area of Istanbul. Based on the records of eight small to moderate (Mw3.5 - Mw5.1) events, which occurred since 2003 in the Marmara region, we establish a model of intra-event spatial correlation for PGA and PSA up to the natural period of 1.0 s. The results indicate that the correlation coefficients of PGA and short-period PSA decay rapidly with increasing interstation distance, resulting in correlation lengths of approximately 2-3 km, while correlation lengths at longer natural periods (above 0.5 s) exceed 5 km. Finally, we implement the correlation model in a Monte Carlo simulation to evaluate economic loss in Istanbul's district Zeytinburnu due to an Mw7.2 scenario earthquake.

  13. [Raman spectra of PAN-based carbon fibers during graphitization].

    Science.gov (United States)

    Li, Dong-Feng; Wang, Hao-Jing; Wang, Xin-Kui

    2007-11-01

    Laser Raman spectroscopy was employed to characterize the structure of PAN-based carbon fibers during graphitization (2 000-3 000 degrees C), and the spectra of the surface and the cross section of the fibers were compared. The results show that the Raman spectra of the fibers after graphitization can be separated as three bands (D, G and D'). The degree of disorder of the fibers can be measured by Raman spectra parameter, such as the full-widths at half maximum (FWHM) of D and G bands, Raman shift of G band, and the integrated intensity ratio in the form of R(I(D) I(G)). Further investigation demonstrated that the FWHM of D and G bands, Raman shift of G band and the value of R decrease with increasing heat treatment temperature (HTT). The D band can be seen and the value of R is 0.19 even after being heat treated at 3 000 V, indicting that the fibers still have disordered carbons. In addition, the value of R is linearly related to the reciprocal of the basal plane length of the crystallites (L(a)). The spectra of the surface and the cross-section of the fibers after graphitization show obvious difference. So the degree of graphitization and preferred orientation of carbon fibers can be quantitatively characterized by laser Raman spectroscopy.

  14. Explosion models, light curves, spectra and H$_{0}$

    CERN Document Server

    Höflich, P; Wheeler, J C; Nomoto, K; Thielemann, F K

    1996-01-01

    From the spectra and light curves it is clear that SNIa are thermonuclear explosions of white dwarfs. However, details of the explosion are highly under debate. Here, we present detailed models which are consistent with respect to the explosion mechanism, the optical and infrared light curves (LC), and the spectral evolution. This leaves the description of the burning front and the structure of the white dwarf as the only free parameters. The explosions are calculated using one-dimensional Lagrangian codes including nuclear networks. Subsequently, optical and IR-LCs are constructed. Detailed NLTE-spectra are computed for several instants of time using the density, chemical and luminosity structure resulting from the LCs. The general methods and critical tests are presented (sect. 2). Different models for the thermonuclear explosion are discussed including detonations deflagrations, delayed detonations, pulsating delayed detonations (PDD) and helium detonations (sect.3). Comparisons between theoretical and obs...

  15. Transmission Spectra of Three-Dimensional Hot Jupiter Model Atmospheres

    CERN Document Server

    Fortney, J J; Showman, A P; Lian, Y; Freedman, R S; Marley, M S; Lewis, N K

    2009-01-01

    We compute models of the transmission spectra of planets HD 209458b, HD 189733b, and generic hot Jupiters. We examine the effects of temperature, surface gravity, and metallicity for the generic planets as a guide to understanding transmission spectra in general. We find that carbon dioxide absorption at 4.4 and 15 microns is prominent at high metallicity, and is a clear metallicity indicator. For HD 209458b and HD 189733b, we compute spectra for both one-dimensional and three-dimensional model atmospheres and examine the differences between them. The differences are usually small, but can be large if atmospheric temperatures are near important chemical abundance boundaries. The calculations for the 3D atmospheres, and their comparison with data, serve as constraints on these dynamical models that complement the secondary eclipse and light curve data sets. For HD 209458b, even if TiO and VO gases are abundant on the day side, their abundances can be considerably reduced on the cooler planetary limb. However, ...

  16. The Role of Exotic Molecules In Model Exoplanet Spectra

    Science.gov (United States)

    Chang, Caroline; Iyer, Nandini; Morley, Caroline; Fortney, Jonathan J.

    2016-01-01

    We present the absorption signatures of 21 elemental and molecular species normally found in observed planetary spectra. Fifty model exoplanet spectra that span temperatures from 400 to 2000 K, gravities from 100 to 1000 m/s2, and are 0.3-3 times solar metallicity composition are obtained by converting the pressure-temperature profiles through publicly available radiative transfer code (DISORT), assuming chemical equilibrium conditions. We explore the dependency of an individual specie's effect on a spectrum in the near-IR by removing its equilibrium abundance or enriching the specie's abundance. While testing for the individual effect of each species, it is found that the temperature is a key property for identifying absorption features in this diverse set of model spectra. Strong and abundant absorbers such as CO and CH4 are not as prevalent in high temperature models over 1200 K as H2O at 0.9-2.2 and 2.3-4.1 microns. In addition, we investigate the vertical mixing and disequilibrium of CO and CH4 and find features of these carbon species at 3.3-4.2 and 4.3-5.0 microns across all models. Trace species such as NH3 and Na exhibit prevalent signatures in cold planets (~400-800 K) at the 1-1.1, 1.3-1.5, and 1.6-1.8 micron ranges. A consistent PH3 feature is identified for 400 K spectra at 4-4.8 microns. In our hot model spectra with temperatures greater than 1400 K, TiO shows more significant absorption features than VO, suggesting that these molecules potentially play separate roles in determining thermal inversions. Hydrocarbons such as C2H2 with abundances higher than 10-4 exhibit prevalent absorption features at ~4.2-4.5 microns, indicating that photochemical reactions may be needed to further enrich these abundances. A table of these signatures at their respective temperatures, gravities, and metallicities is presented here. This research presented here was conducted by high-school students under the auspices of the University of California Santa Cruz's Science

  17. [Maize Hybrid Seed Purity Identification Based on Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectra].

    Science.gov (United States)

    Li, Tian-xin; Jia, Shi-qiang; Liu, Xu; Zhao, Sheng-yi; Ran, Hang; Yan, Yan-lu; An, Dong

    2015-12-01

    This article explore the feasibility of using Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectroscopy (908.1-1677.2 nm wavelength range) to identify maize hybrid purity, and compare the performance of NIR and NIT spectroscopy. Principle Component Analysis (PCA) and Orthogonal Linear Discriminant Analysis (OLDA) were used to reduce the dimension of spectra which have been pretreated by first derivative and vector normalization. The hybrid purity identification model of Nonghua101 and Jingyu16 were built by SVM. Models based on NIR spectra obtained correct identification rate as 100% and 90% for Nonghua101 and Jingyu16 respectively. But NIR spectra were greatly influenced by the placement of seeds, and there existed significant difference between NIR spectra of embryo and non-embryo side. Models based on NIT spectroscopy yielded correct identification rate as 98% both for Nonghua101 and Jingyu16. NIT spectra of embryo and non-embryo side were highly similar. The results indicate that it is feasible to identify maize hybrid purity based on NIR and NIT spectroscopy, and NIT spectroscopy is more suitable to analyze single seed kernel than NIR spectroscopy.

  18. Rotationally Invariant Hamiltonians for Nuclear Spectra Based on Quantum Algebras

    CERN Document Server

    Bonatsos, D; Raychev, P P; Terziev, P A; Bonatsos, Dennis

    2002-01-01

    The rotational invariance under the usual physical angular momentum of the SUq(2) Hamiltonian for the description of rotational nuclear spectra is explicitly proved and a connection of this Hamiltonian to the formalisms of Amal'sky and Harris is provided. In addition, a new Hamiltonian for rotational spectra is introduced, based on the construction of irreducible tensor operators (ITO) under SUq(2) and use of q-deformed tensor products and q-deformed Clebsch-Gordan coefficients. The rotational invariance of this SUq(2) ITO Hamiltonian under the usual physical angular momentum is explicitly proved, a simple closed expression for its energy spectrum (the ``hyperbolic tangent formula'') is introduced, and its connection to the Harris formalism is established. Numerical tests in a series of Th isotopes are provided.

  19. Spectra of the Wells lunar glass simulants: New old data for reflectance modeling

    Science.gov (United States)

    Stockstill-Cahill, Karen R.; Blewett, David T.; Cahill, Joshua T. S.; Denevi, Brett W.; Lawrence, Samuel J.; Coman, Ecaterina I.

    2014-05-01

    Silicate glasses are an important constituent in the regolith of airless planetary bodies, and knowledge of glass reflectance characteristics is important for remote-sensing studies of the Moon, Mercury, and asteroids. We recovered reflectance spectra for 20 vacuum-melted lunar glass simulants measured by Wells (1977), which cover a wider range of Fe and Ti contents (0-17.5 wt % FeO and 0-15 wt % TiO2) and a wider wavelength range than those of the better-known Bell et al. (1976) study. We examine the spectra in terms of known absorptions, explore the relationship between ultraviolet spectral parameters and composition, and apply the Hapke radiative transfer model to predict the reflectance spectra of the Wells glasses. The imaginary part of the refractive index (k) at each wavelength was computed based on the Ti and Fe composition using the linear relationship presented by Wilcox et al. (2006) and with a new linear-exponential hybrid relationship. Comparison of the model spectra with the measured spectra reveals that the samples rich in Fe and Ti are best modeled by the linear relationship, because the linear model was developed using the Fe- and/or Ti-rich Bell et al. (1976) glasses. For Fe- and Ti-poor glasses, the hybrid model provides a better fit to the measured spectra, because this model for k is based on the wider compositional range of the Wells glasses. In the future, better linear model fits might be obtained if optical parameters were derived for a wider compositional range, from low-Fe/low-Ti to the higher-Fe/higher-Ti compositions of Apollo volcanic glasses.

  20. Modelling and Evaluation of Spectra in Beam Aided Spectroscopy

    Science.gov (United States)

    von Hellermann, M. G.; Delabie, E.; Jaspers, R.; Lotte, P.; Summers, H. P.

    2008-10-01

    The evaluation of active beam induced spectra requires advanced modelling of both active and passive features. Three types of line shapes are addressed in this paper: Thermal spectra representing Maxwellian distribution functions described by Gaussian-like line shapes, secondly broad-band fast ion spectra with energies well above local ion temperatures, and, finally, the narrow lines shapes of the equi-spaced Motion Stark multiplet (MSE) of excited neutral beam particles travelling through the magnetic field confining the plasma. In each case additional line shape broadening caused by Gaussian-like instrument functions is taken into account. Further broadening effects are induced by collision velocity dependent effective atomic rates where the observed spectral shape is the result of a convolution of emission rate function and velocity distribution function projected into the direction of observation. In the case of Beam Emission Spectroscopy which encompasses the Motional Stark features, line broadening is also caused by the finite angular spread of injected neutrals and secondly by a ripple in the acceleration voltage associated with high energy neutral beams.

  1. The Phase Spectra Based Feature for Robust Speech Recognition

    Directory of Open Access Journals (Sweden)

    Abbasian ALI

    2009-07-01

    Full Text Available Speech recognition in adverse environment is one of the major issue in automatic speech recognition nowadays. While most current speech recognition system show to be highly efficient for ideal environment but their performance go down extremely when they are applied in real environment because of noise effected speech. In this paper a new feature representation based on phase spectra and Perceptual Linear Prediction (PLP has been suggested which can be used for robust speech recognition. It is shown that this new features can improve the performance of speech recognition not only in clean condition but also in various levels of noise condition when it is compared to PLP features.

  2. Atomic collision processes for modelling cool star spectra

    Science.gov (United States)

    Barklem, Paul

    2015-05-01

    The abundances of chemical elements in cool stars are very important in many problems in modern astrophysics. They provide unique insight into the chemical and dynamical evolution of the Galaxy, stellar processes such as mixing and gravitational settling, the Sun and its place in the Galaxy, and planet formation, to name a just few examples. Modern telescopes and spectrographs measure stellar spectral lines with precision of order 1 per cent, and planned surveys will provide such spectra for millions of stars. However, systematic errors in the interpretation of observed spectral lines leads to abundances with uncertainties greater than 20 per cent. Greater precision in the interpreted abundances should reasonably be expected to lead to significant discoveries, and improvements in atomic data used in stellar atmosphere models play a key role in achieving such advances in precision. In particular, departures from the classical assumption of local thermodynamic equilibrium (LTE) represent a significant uncertainty in the modelling of stellar spectra and thus derived chemical abundances. Non-LTE modelling requires large amounts of radiative and collisional data for the atomic species of interest. I will focus on inelastic collision processes due to electron and hydrogen atom impacts, the important perturbers in cool stars, and the progress that has been made. I will discuss the impact on non-LTE modelling, and what the modelling tells us about the types of collision processes that are important and the accuracy required. More specifically, processes of fundamentally quantum mechanical nature such as spin-changing collisions and charge transfer have been found to be very important in the non-LTE modelling of spectral lines of lithium, oxygen, sodium and magnesium.

  3. The Cosmic Ray Helium and Carbon Nuclei Spectra Measured by Voyager 1 at Low Energies and Earth Based Measurements of these Nuclei up to 200 GeV nuc Concordance at High Energies with a Leaky Box Propagation Model

    CERN Document Server

    Webber, W R

    2015-01-01

    A comparison of the Helium and Carbon interstellar spectra measured at Voyager in the local interstellar medium leads to a different interpretation than a comparison of the Hydrogen to Helium spectra. This is because the He/C ratio is observed to increase rapidly with energy below 40 MeV/nuc in contrast to an almost constant H/He ratio at these low energies. Both the He and C spectra that are observed at Voyager above 40 MeV/nuc and much higher energy spectra from the PAMELA measurements of these two components up to 100 GeV/nuc can be accurately fit to within 10% assuming galactic propagation in a leaky box type of diffusion model in the galaxy with identical source spectra P-2.28 for He and C using a diffusion coefficient P0.50 above 1 GV rigidity. These same exponents also fit the H spectrum from 40 MeV to over 100 GeV. At low energies an excess of He relative to C is observed that would amount to about 20% of the modeled galactic component at 10 MeV/nuc.

  4. Spectral classification of stars based on LAMOST spectra

    CERN Document Server

    Liu, Chao; Zhang, Bo; Wan, Jun-Chen; Deng, Li-Cai; Hou, Yonghui; Wang, Yuefei; Yang, Ming; Zhang, Yong

    2015-01-01

    In this work, we select the high signal-to-noise ratio spectra of stars from the LAMOST data andmap theirMK classes to the spectral features. The equivalentwidths of the prominent spectral lines, playing the similar role as the multi-color photometry, form a clean stellar locus well ordered by MK classes. The advantage of the stellar locus in line indices is that it gives a natural and continuous classification of stars consistent with either the broadly used MK classes or the stellar astrophysical parameters. We also employ a SVM-based classification algorithm to assignMK classes to the LAMOST stellar spectra. We find that the completenesses of the classification are up to 90% for A and G type stars, while it is down to about 50% for OB and K type stars. About 40% of the OB and K type stars are mis-classified as A and G type stars, respectively. This is likely owe to the difference of the spectral features between the late B type and early A type stars or between the late G and early K type stars are very we...

  5. [Discrimination of adulterated milk based on Euclidian distances between two-dimensional infrared correlation spectra].

    Science.gov (United States)

    Yang, Ren-jie; Yang, Yan-rong; Dong, Gui-mei; Du, Yan-hong; Shan, Hui-yong; Zhang, Wei-yu

    2014-08-01

    Based on Euclidian distances between synchronous two-dimensional infrared correlation spectra, in terms of the average Euclidian distances between unknown samples and "extreme samples", and average intra- and inter-Euclidian distances of samples in the calibration set, a new method for the discrimination of adulterated milk was proposed. Sixteen pure milk samples were collected and 16 adulterated milk samples with urea (0.01-0.3 g x L(-1)), and 16 adulterated milk samples with melamine (0.01-0.3 g x L(-1)) samples were prepared, respectively. The IR absorption spectra of all samples were measured at room temperature. The synchronous two-dimensional correlation spectra were generated from concentration-dependent spectral variation of adulterant in milk. The Euclidian distances were calculated between synchronous two-dimensional infrared correlation spectra of all samples. Then, the classification models were built respectively for adulterated milk with urea, and adiulterated milk with melamine. The "extreme samples", average intra- and inter-Euclidian distances were determined. Finally, the unknown samples in prediction set were predicted using constructed models in terms of classification rules of adulterated milk. The classification accuracy rates for pure milk and adulterated milk were 100%. The effectiveness of the proposed method was verified. The results obtained in this study revealed that synchronous two-dimensional infrared correlation spectra in combination with Euclidian distance has a feasible potential to discriminate adulterated milk and pure milk.

  6. Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.

    Science.gov (United States)

    Jovan Jose, K V; Raghavachari, Krishnan

    2016-02-09

    We present an efficient method for the calculation of the Raman optical activity (ROA) spectra for large molecules through the molecules-in-molecules (MIM) fragment-based method. The relevant higher energy derivatives from smaller fragments are used to build the property tensors of the parent molecule to enable the extension of the MIM method for evaluating ROA spectra (MIM-ROA). Two factors were found to be particularly important in yielding accurate results. First, the link-atom tensor components are projected back onto the corresponding host and supporting atoms through the Jacobian projection method, yielding a mathematically rigorous method. Second, the long-range interactions between fragments are taken into account by using a less computationally expensive lower level of theory. The performance of the MIM-ROA model is calibrated on the enantiomeric pairs of 10 carbohydrate benchmark molecules, with strong intramolecular interactions. The vibrational frequencies and ROA intensities are accurately reproduced relative to the full, unfragmented, results for these systems. In addition, the MIM-ROA method is employed to predict the ROA spectra of d-maltose, α-D-cyclodextrin, and cryptophane-A, yielding spectra in excellent agreement with experiment. The accuracy and performance of the benchmark systems validate the MIM-ROA model for exploring ROA spectra of large molecules.

  7. A Novel Acoustic Sensor Approach to Classify Seeds Based on Sound Absorption Spectra

    Directory of Open Access Journals (Sweden)

    Ole Green

    2010-11-01

    Full Text Available A non-destructive and novel in situ acoustic sensor approach based on the sound absorption spectra was developed for identifying and classifying different seed types. The absorption coefficient spectra were determined by using the impedance tube measurement method. Subsequently, a multivariate statistical analysis, i.e., principal component analysis (PCA, was performed as a way to generate a classification of the seeds based on the soft independent modelling of class analogy (SIMCA method. The results show that the sound absorption coefficient spectra of different seed types present characteristic patterns which are highly dependent on seed size and shape. In general, seed particle size and sphericity were inversely related with the absorption coefficient. PCA presented reliable grouping capabilities within the diverse seed types, since the 95% of the total spectral variance was described by the first two principal components. Furthermore, the SIMCA classification model based on the absorption spectra achieved optimal results as 100% of the evaluation samples were correctly classified. This study contains the initial structuring of an innovative method that will present new possibilities in agriculture and industry for classifying and determining physical properties of seeds and other materials.

  8. A novel acoustic sensor approach to classify seeds based on sound absorption spectra.

    Science.gov (United States)

    Gasso-Tortajada, Vicent; Ward, Alastair J; Mansur, Hasib; Brøchner, Torben; Sørensen, Claus G; Green, Ole

    2010-01-01

    A non-destructive and novel in situ acoustic sensor approach based on the sound absorption spectra was developed for identifying and classifying different seed types. The absorption coefficient spectra were determined by using the impedance tube measurement method. Subsequently, a multivariate statistical analysis, i.e., principal component analysis (PCA), was performed as a way to generate a classification of the seeds based on the soft independent modelling of class analogy (SIMCA) method. The results show that the sound absorption coefficient spectra of different seed types present characteristic patterns which are highly dependent on seed size and shape. In general, seed particle size and sphericity were inversely related with the absorption coefficient. PCA presented reliable grouping capabilities within the diverse seed types, since the 95% of the total spectral variance was described by the first two principal components. Furthermore, the SIMCA classification model based on the absorption spectra achieved optimal results as 100% of the evaluation samples were correctly classified. This study contains the initial structuring of an innovative method that will present new possibilities in agriculture and industry for classifying and determining physical properties of seeds and other materials.

  9. Analysis of $X$ Particle Spectra in Quarkonium Model

    CERN Document Server

    Yang, Jeong Hun; Kim, Eun-Joo; Choi, Jong Bum

    2015-01-01

    Three more $X$ particles are established in the 2014 Particle Data compared with the 2012 ones. There are now five established $X$ particles named as $X(3872)$, $X(3900)$, $X(4260)$, $X(4360)$, and $X(4660)$. Since the first $X$ particle $X(3872)$ was discovered during the search for the remaining P charmonium states, it is valuable to check whether the established $X$ particles can be explained by quarkonium model. In this paper, we try to calculate the mass spectra of charmonium system by considering spin-dependent forces deduced from one gluon exchange diagrams. The confining potential form is taken to be linear and the free parameters are determined by least squares method comparing the theoretical and the observed masses of charmonium states.

  10. Absolute Determination of Optical Constants by a Direct Physical Modeling of Reflection Electron Energy Loss Spectra

    CERN Document Server

    Xu, H; Toth, J; Tokesi, K; Ding, Z J

    2016-01-01

    We present an absolute extraction method of optical constants of metal from the measured reflection electron energy loss (REELS) spectra by using the recently developed reverse Monte Carlo (RMC) technique. The method is based on a direct physical modeling of electron elastic and electron inelastic scattering near the surface region where the surface excitation becomes important to fully describe the spectrum loss feature intensity in relative to the elastic peak intensity. An optimization procedure of oscillator parameters appeared in the energy loss function (ELF) for describing electron inelastic scattering due to the bulk- and surface-excitations was performed with the simulated annealing method by a successive comparison between the measured and Monte Carlo simulated REELS spectra. The ELF and corresponding optical constants of Fe were obtained from the REELS spectra measured at incident energies of 1000, 2000 and 3000 eV. The validity of the present optical data has been verified with the f- and ps-sum r...

  11. From Bacteria to Whales: Using Functional Size Spectra to Model Marine Ecosystems.

    Science.gov (United States)

    Blanchard, Julia L; Heneghan, Ryan F; Everett, Jason D; Trebilco, Rowan; Richardson, Anthony J

    2017-03-01

    Size-based ecosystem modeling is emerging as a powerful way to assess ecosystem-level impacts of human- and environment-driven changes from individual-level processes. These models have evolved as mechanistic explanations for observed regular patterns of abundance across the marine size spectrum hypothesized to hold from bacteria to whales. Fifty years since the first size spectrum measurements, we ask how far have we come? Although recent modeling studies capture an impressive range of sizes, complexity, and real-world applications, ecosystem coverage is still only partial. We describe how this can be overcome by unifying functional traits with size spectra (which we call functional size spectra) and highlight the key knowledge gaps that need to be filled to model ecosystems from bacteria to whales. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Study on Mixed Spectra of Alteration Zones in Porphyry Copper Deposits Based on the Hapke and Shkuratov Models%基于Hapke和Shkuratov模型的斑岩铜矿蚀变带混合波谱研究

    Institute of Scientific and Technical Information of China (English)

    代晶晶; 李庆亭

    2013-01-01

    Abstract:Spectral mixture models for minerals play an important role in extraction of alteration information.The Hapke and Shkuratov models are two important non-linear spectral mixture models.This paper analyzes the characteristics of these two models,and puts forward a new method for simulating mixed spectral of mineral assemblages and rocks based on them.And we simulate the spectra of typical mineral assemblages of the alteration zones (potassic,phyllic,argillic and propylitic zones),taking the alteration zones in porphyry copper deposits as examples.The results can provide a theoretical basis for studies of alteration zones in porphyry copper deposits.%矿物光谱混合模型研究对于蚀变带蚀变矿物的信息提取具有重要意义.本文基于目前两种主流的非线性光谱混合模型Hapke和Shkuratov模型,通过对两者特性的对比分析,提出了一种综合利用这两种模型进行矿物或岩石光谱混合模拟的思路,并针对斑岩型铜矿典型蚀变分带现象,进行钾化带、绢英岩化带、泥化带、青磐岩化带等典型蚀变带矿物组合光谱的模拟实验.本研究提取结果可以为斑岩铜矿蚀变带研究提供理论依据.

  13. Transverse momentum spectra of the produced hadrons at SPS energy and a random walk model

    Indian Academy of Sciences (India)

    Bedangadas Mohanty

    2014-05-01

    The transverse momentum spectra of the produced hadrons have been compared to a model, which is based on the assumption that a nucleus–nucleus collision is a superposition of isotropically decaying thermal sources at a given freeze-out temperature. The freeze-out temperature in nucleus–nucleus collisions is fixed from the inverse slope of the transverse momentum spectra of hadrons in nucleon–nucleon collision. The successive collisions in the nuclear reaction lead to gain in transverse momentum, as the nucleons propagate in the nucleus following a random walk pattern. The average transverse rapidity shift per collision is determined from the nucleon–nucleus collision data. Using this information, we obtain parameter-free result for the transverse momentum distribution of produced hadrons in nucleus–nucleus collisions. It is observed that such a model is able to explain the transverse mass spectra of the produced pions at SPS energies. However, it fails to satisfactorily explain the transverse mass spectra of kaons and protons. This indicates the presence of collective effect which cannot be accounted for, by the initial state collision broadening of transverse momentum of produced hadrons, the basis of random walk model.

  14. Detectability of planetary characteristics in disk-averaged spectra. I: The Earth model.

    Science.gov (United States)

    Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Fishbein, Evan; Turnbull, Margaret; Bibring, Jean-Pierre

    2006-02-01

    Over the next 2 decades, NASA and ESA are planning a series of space-based observatories to detect and characterize extrasolar planets. This first generation of observatories will not be able to spatially resolve the terrestrial planets detected. Instead, these planets will be characterized by disk-averaged spectroscopy. To assess the detectability of planetary characteristics in disk-averaged spectra, we have developed a spatially and spectrally resolved model of the Earth. This model uses atmospheric and surface properties from existing observations and modeling studies as input, and generates spatially resolved high-resolution synthetic spectra using the Spectral Mapping Atmospheric Radiative Transfer model. Synthetic spectra were generated for a variety of conditions, including cloud coverage, illumination fraction, and viewing angle geometry, over a wavelength range extending from the ultraviolet to the farinfrared. Here we describe the model and validate it against disk-averaged visible to infrared observations of the Earth taken by the Mars Global Surveyor Thermal Emission Spectrometer, the ESA Mars Express Omega instrument, and ground-based observations of earthshine reflected from the unilluminated portion of the Moon. The comparison between the data and model indicates that several atmospheric species can be identified in disk-averaged Earth spectra, and potentially detected depending on the wavelength range and resolving power of the instrument. At visible wavelengths (0.4-0.9 microm) O3, H2O, O2, and oxygen dimer [(O2)2] are clearly apparent. In the mid-infrared (5-20 microm) CO2, O3, and H2O are present. CH4, N2O, CO2, O3, and H2O are visible in the near-infrared (1-5 microm). A comprehensive three-dimensional model of the Earth is needed to produce a good fit with the observations.

  15. Measuring diffuse interstellar bands with cool stars. Improved line lists to model background stellar spectra

    Science.gov (United States)

    Monreal-Ibero, A.; Lallement, R.

    2017-03-01

    Context. Diffuse stellar bands (DIBs) are ubiquitous in stellar spectra. Traditionally, they have been studied through their extraction from hot (early-type) stars because of their smooth continuum. In an era in which there are several ongoing or planned massive Galactic surveys using multi-object spectrographs, cool (late-type) stars constitute an appealing set of targets. However, from the technical point of view, the extraction of DIBs in their spectra is more challenging because of the complexity of the continuum. Aims: In this contribution we provide the community with an improved set of stellar lines in the spectral regions associated with the strong DIBs at λ6196.0, λ6269.8, λ6283.8, and λ6379.3. These lines allow for the creation of better stellar synthetic spectra, reproducing the background emission and a more accurate extraction of the magnitudes associated with a given DIB (e.g., equivalent width, radial velocity). Methods: The Sun and Arcturus were used as representative examples of dwarf and giant stars, respectively. A high quality spectrum for each of them was modeled using TURBOSPECTRUM and the Vienna Atomic Line Database (VALD) stellar line list. The oscillator strength log (gf) and wavelength of specific lines were modified to create synthetic spectra in which the residuals in both the Sun and Arcturus were minimized. Results: The TURBOSPECTRUM synthetic spectra, based on improved line lists, reproduce the observed spectra for the Sun and Arcturus in the mentioned spectral ranges with greater accuracy. Residuals between the synthetic and observed spectra are always ≲10%, which is much better than residuals with previously existing options. We tested the new line lists with some characteristic spectra from a variety of stars, including both giant and dwarf stars, and under different degrees of extinction. As occurred with the Sun and Arcturus, residuals in the fits used to extract the DIB information are smaller when using synthetic spectra

  16. Quantitative analysis for nonlinear fluorescent spectra based on edges matching

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    A novel spectra-edge-matching approach is proposed for the quantitative analysis of the nonlinear fluorescence spectra of the air impurities excited by a femtosecond laser.The fluorescence spectra are first denoised and compressed,both by wavelet transform,and several peak groups are then picked from each spectrum according to a threshold of intensity and are used to extract the spectral features through principal component analysis.It is indicated that the first two principle components actually cover up to 98% of the total information and are sufficient for the final concentration analysis.The analysis reveals a monotone relationship between the spectra intensity and the concentration of the air impurities,suggesting that the femtosecond laser induced fluorescence spectroscopy along with the proposed spectra analysis method can become a powerful tool for monitoring environmental pollutants.

  17. Retrieving CO concentrations from FT-IR spectra with nonmodeled interferences and fluctuating baselines using PCR model parameters

    DEFF Research Database (Denmark)

    Bak, J.

    2001-01-01

    are subtracted one by one from the contaminated spectrum, and the length of the spectral contour within specified wavenumbers is then calculated. When the length of the contour is at a minimum, a condition is reached where the pure component part of the measured spectrum is absent and only the background signal......-factor PCR models based on pure gaseous 1 and 4 cm(-1) CO Fourier transform infrared (FT-IR) spectra (50-400 ppm) measured at ambient temperatures. The program is validated with measured CO spectra containing interferents such as N2O, CO2, and added Hitran-simulated H2O, CO2, and COS spectra, representing...

  18. Particle Spectra in Statistical Models with Energy and Momentum Conservation

    CERN Document Server

    Begun, V V; Gorenstein, M I

    2012-01-01

    Single particle momentum spectra are calculated within three micro-canonical statistical ensembles, namely, with conserved system energy, system momentum, as well as system energy and momentum. Deviations from the exponential spectrum of the grand canonical ensemble are quantified and discussed. For mean particle multiplicity and temperature, typical for p+p interactions at the LHC energies, the effect of the conservation laws extends to transverse momenta as low as about 3 GeV/c. The results may help to interpret spectra measured in nuclear collisions at high energies, in particular, their system size dependence.

  19. TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

    DEFF Research Database (Denmark)

    Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick

    2015-01-01

    We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200–300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM–B3LYP functionals. Solvent...... effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines...... and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter...

  20. Deconvolution of Complex 1D NMR Spectra Using Objective Model Selection.

    Directory of Open Access Journals (Sweden)

    Travis S Hughes

    Full Text Available Fluorine (19F NMR has emerged as a useful tool for characterization of slow dynamics in 19F-labeled proteins. One-dimensional (1D 19F NMR spectra of proteins can be broad, irregular and complex, due to exchange of probe nuclei between distinct electrostatic environments; and therefore cannot be deconvoluted and analyzed in an objective way using currently available software. We have developed a Python-based deconvolution program, decon1d, which uses Bayesian information criteria (BIC to objectively determine which model (number of peaks would most likely produce the experimentally obtained data. The method also allows for fitting of intermediate exchange spectra, which is not supported by current software in the absence of a specific kinetic model. In current methods, determination of the deconvolution model best supported by the data is done manually through comparison of residual error values, which can be time consuming and requires model selection by the user. In contrast, the BIC method used by decond1d provides a quantitative method for model comparison that penalizes for model complexity helping to prevent over-fitting of the data and allows identification of the most parsimonious model. The decon1d program is freely available as a downloadable Python script at the project website (https://github.com/hughests/decon1d/.

  1. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

    Science.gov (United States)

    Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

    2016-09-13

    The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

  2. The influence of the long-range order on the vibrational spectra of structures based on sodalite cage.

    Science.gov (United States)

    Mikuła, A; Król, M; Koleżyński, A

    2015-06-05

    Zeolites are a group of tecto-aluminosilicates with numerous practical applications, e.g. gas separators, molecular sieves and sorbents. The unique properties result from porous structure of channels and cages which are built from smaller units - the so-called Secondary Building Units (SBU), and sometimes also larger groups (Breck, 1974; Ciciszwili et al., 1974; Mozgawa, 2008; Čejka and van Bekkum, 2005). The aim of this study was the examination of the influence of long-range order on vibrational spectra of sodalite and zeolite A. Ab initio calculations (geometry optimizations and vibrational spectra calculations) of sodalite cage and selected SBU were carried out by means of Gaussian09 (Frisch et al., 2009) (in the case of isolated clusters) and Crystal09 (Dovesi et al., 2005, 2009) (for periodic structures). The obtained results were compared with the experimental spectra of sodalite and zeolite A crystal structures, synthesized under hydrothermal conditions. These results allowed analyzing of the long-range ordering influence on the vibrational spectra, as well as the identification of the characteristic vibrations in β cage based frameworks. It has been found, that based on small structural fragment (SBU) models a characteristic vibrations can be identify. However, full spectra analysis and especially the interpretation of far-infrared region of the spectra require using periodic models under the influence of translational crystal lattice.

  3. Prediction of specialty coffee cup quality based on near infrared spectra of green coffee beans.

    Science.gov (United States)

    Tolessa, Kassaye; Rademaker, Michael; De Baets, Bernard; Boeckx, Pascal

    2016-04-01

    The growing global demand for specialty coffee increases the need for improved coffee quality assessment methods. Green bean coffee quality analysis is usually carried out by physical (e.g. black beans, immature beans) and cup quality (e.g. acidity, flavour) evaluation. However, these evaluation methods are subjective, costly, time consuming, require sample preparation and may end up in poor grading systems. This calls for the development of a rapid, low-cost, reliable and reproducible analytical method to evaluate coffee quality attributes and eventually chemical compounds of interest (e.g. chlorogenic acid) in coffee beans. The aim of this study was to develop a model able to predict coffee cup quality based on NIR spectra of green coffee beans. NIR spectra of 86 samples of green Arabica beans of varying quality were analysed. Partial least squares (PLS) regression method was used to develop a model correlating spectral data to cupping score data (cup quality). The selected PLS model had a good predictive power for total specialty cup quality and its individual quality attributes (overall cup preference, acidity, body and aftertaste) showing a high correlation coefficient with r-values of 90, 90,78, 72 and 72, respectively, between measured and predicted cupping scores for 20 out of 86 samples. The corresponding root mean square error of prediction (RMSEP) was 1.04, 0.22, 0.27, 0.24 and 0.27 for total specialty cup quality, overall cup preference, acidity, body and aftertaste, respectively. The results obtained suggest that NIR spectra of green coffee beans are a promising tool for fast and accurate prediction of coffee quality and for classifying green coffee beans into different specialty grades. However, the model should be further tested for coffee samples from different regions in Ethiopia and test if one generic or region-specific model should be developed.

  4. H2O in stellar atmospheres. II. ISO spectra of cool red giants and hydrostatic models

    Science.gov (United States)

    Aringer, B.; Kerschbaum, F.; Jörgensen, U. G.

    2002-12-01

    We present 26 ISO-SWS spectra taken from a sample of 13 M-type Semiregular, Lb and Mira variables and covering the wavelength range between 2.36 and 5 mu m at a medium resolution. All of the studied objects show intense water bands producing a deep absorption dip around 2.5 mu m. Features of CO, OH, SiO and CO2 are also visible. Using the new H2O linelist published in the first paper of this series and available opacity data for the other important molecules, we calculated a grid of hydrostatic MARCS atmospheres and the corresponding synthetic ISO-SWS spectra. Based on the comparison with these theoretical results the ISO observations can be divided into four classes. The first two groups include the spectra of the Semiregular (SRb) and Lb variables in our sample. For all of them the region between 2.36 and 4.2 mu m can be quite well reproduced by our hydrostatic models. Only the predicted SiO bands above 4 mu m are in some cases too strong which is due to known dynamical effects. Depending on the temperature (above or below 3000 K) of the atmosphere, which mainly determines the intensity of the water depression at 2.5 mu m, the spectra of the Semiregular and Lb variables fall into the first or second class. The third group consists of observations of Mira stars obtained around maximum light where the range between 2.36 and 4.2 mu m can be fitted with our MARCS models except for a strong emission bump appearing in the ISO-SWS data in the region of the SiO features and the slope very close to the short wavelength border. Finally, the last type of spectra corresponds to Mira variables during the phases around the minimum of their visual light curve. For this class the observed water absorption at 2.5 mu m is much more intense than in any hydrostatic atmosphere with a realistic choice of effective temperature and surface gravity. Thus, we conclude that dynamical models are needed to explain the ISO-SWS data of Mira stars. For all of the cooler objects from our sample

  5. Modelling Solar Oscillation Power Spectra: II. Parametric Model of Spectral Lines Observed in Doppler Velocity Measurements

    CERN Document Server

    Vorontsov, Sergei V

    2013-01-01

    We describe a global parametric model for the observed power spectra of solar oscillations of intermediate and low degree. A physically motivated parameterization is used as a substitute for a direct description of mode excitation and damping as these mechanisms remain poorly understood. The model is targeted at the accurate fitting of power spectra coming from Doppler velocity measurements and uses an adaptive response function that accounts for both the vertical and horizontal components of the velocity field on the solar surface and for possible instrumental and observational distortions. The model is continuous in frequency, can easily be adapted to intensity measurements and extends naturally to the analysis of high-frequency pseudo modes (interference peaks at frequencies above the atmospheric acoustic cutoff).

  6. Optical filters with fractal transmission spectra based on diffractive optics.

    Science.gov (United States)

    Mendoza-Yero, Omel; Mínguez-Vega, Gladys; Fernández-Alonso, Mercedes; Lancis, Jesús; Tajahuerce, Enrique; Climent, Vicent; Monsoriu, Juan A

    2009-03-01

    The duality between the axial irradiance distribution originated by any circularly symmetric diffracting aperture under monochromatic illumination and its diffracted spectral intensity at a fixed on-axis point under broadband illumination is highlighted and experimentally investigated. Two applications are derived from this basic result. On the one hand, we suggest the use of a broadband source and a spectrometer for a single-shot measurement of the axial response of pupil filters. Second, we implement a spectral filter having a transmission spectrum with a fractal structure of frequencies. Experimental results and potential applications in synthetic spectra designs are provided.

  7. A model of galactic cosmic rays for use in calculating linear energy transfer spectra

    Science.gov (United States)

    Chen, J.; Chenette, D.; Clark, R.; Garcia-Munoz, M.; Guzik, T. G.; Pyle, K. R.; Sang, Y.; Wefel, J. P.

    1994-01-01

    The Galactic Cosmic Rays (GCR) contain fully stripped nuclei, from Hydrogen to beyond the Iron group, accelerated to high energies and are a major component of the background radiation encountered by satellites and interplanetary spacecraft. This paper presents a GCR model which is based upon our current understanding of the astrophysics of GCR transport through interstellar and interplanetary space. The model can be used to predict the energy spectra for all stable and long-lived radioactive species from H to Ni over an energy range from 50 to 50,000 MeV/nucleon as a function of a single parameter, the solar modulation level phi. The details of this model are summarized, phi is derived for the period 1974 to present, and results from this model during the 1990/1991 Combined Release and Radiation Effects Satellite (CRRES) mission are presented.

  8. Study on the Noise Reduction of Vehicle Exhaust NOX Spectra Based on Adaptive EEMD Algorithm

    Directory of Open Access Journals (Sweden)

    Kai Zhang

    2017-01-01

    Full Text Available It becomes a key technology to measure the concentration of the vehicle exhaust components with the transmission spectra. But in the conventional methods for noise reduction and baseline correction, such as wavelet transform, derivative, interpolation, polynomial fitting, and so forth, the basic functions of these algorithms, the number of decomposition layers, and the way to reconstruct the signal have to be adjusted according to the characteristics of different components in the transmission spectra. The parameter settings of the algorithms above are not transcendental, so with them, it is difficult to achieve the best noise reduction effect for the vehicle exhaust spectra which are sharp and drastic in the waveform. In this paper, an adaptive ensemble empirical mode decomposition (EEMD denoising model based on a special normalized index optimization is proposed and used in the spectral noise reduction of vehicle exhaust NOX. It is shown with the experimental results that the method can effectively improve the accuracy of the spectral noise reduction and simplify the denoising process and its operation difficulty.

  9. Bulk magnetization and 1H NMR spectra of magnetically heterogeneous model systems

    Energy Technology Data Exchange (ETDEWEB)

    Levin, E M; Bud& #x27; ko, S L

    2011-04-28

    Bulk magnetization and ¹H static and magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of two magnetically heterogeneous model systems based on laponite (LAP) layered silicate or polystyrene (PS) with low and high proton concentration, respectively, and ferrimagnetic Fe₂O₃ nano- or micro-particles have been studied. In LAP+Fe₂O₃, a major contribution to the NMR signal broadening is due to the dipolar coupling between the magnetic moments of protons and magnetic particles. In PS+Fe₂O₃, due to the higher proton concentration in polystyrene and stronger proton–proton dipolar coupling, an additional broadening is observed, i.e. ¹H MAS NMR spectra of magnetically heterogeneous systems are sensitive to both proton–magnetic particles and proton–proton dipolar couplings. An increase of the volume magnetization by ~1 emu/cm³ affects the ¹H NMR signal width in a way that is similar to an increase of the proton concentration by ~2×10²²/cm³. ¹H MAS NMR spectra, along with bulk magnetization measurements, allow the accurate determination of the hydrogen concentration in magnetically heterogeneous systems.

  10. Bulk magnetization and 1H NMR spectra of magnetically heterogeneous model systems

    Science.gov (United States)

    Levin, E. M.; Bud'ko, S. L.

    2011-10-01

    Bulk magnetization and 1H static and magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of two magnetically heterogeneous model systems based on laponite (LAP) layered silicate or polystyrene (PS) with low and high proton concentration, respectively, and ferrimagnetic Fe2O3 nano- or micro-particles have been studied. In LAP+Fe2O3, a major contribution to the NMR signal broadening is due to the dipolar coupling between the magnetic moments of protons and magnetic particles. In PS+Fe2O3, due to the higher proton concentration in polystyrene and stronger proton-proton dipolar coupling, an additional broadening is observed, i.e. 1H MAS NMR spectra of magnetically heterogeneous systems are sensitive to both proton-magnetic particles and proton-proton dipolar couplings. An increase of the volume magnetization by ∼1 emu/cm3 affects the 1H NMR signal width in a way that is similar to an increase of the proton concentration by ∼2×1022/cm3. 1H MAS NMR spectra, along with bulk magnetization measurements, allow the accurate determination of the hydrogen concentration in magnetically heterogeneous systems.

  11. Fluctuation spectra and variances in convective turbulent boundary layers: A reevaluation of old models

    Science.gov (United States)

    Yaglom, A. M.

    1994-02-01

    Most of the existing theoretical models for statistical characteristics of turbulence in convective boundary layers are based on the similarity theory by Monin and Obukhov [Trudy Geofiz. Inst. Akad. Nauk SSSR 24(151), 163 (1954)], and its further refinements. A number of such models was recently reconsidered and partially compared with available data by Kader and Yaglom [J. Fluid Mech. 212, 637 (1990); Turbulence and Coherent Structures (Kluwer, Dordrecht, 1991), p. 387]. However, in these papers the data related to variances =σ2u and =σ2v of horizontal velocity components were not considered at all, and the data on horizontal velocity spectra Eu(k) and Ev(k) were used only for a restricted range of not too small wave numbers k. This is connected with findings by Kaimal et al. [Q. J. R. Meteorol. Soc. 98, 563 (1972)] and Panofsky et al. [Boundary-Layer Meteorol. 11, 355 (1977)], who showed that the Monin-Obukhov theory cannot be applied to velocity variance σ2u and σ2v and to spectra Eu(k) and Ev(k) in energy ranges of wave numbers. It is shown in this paper that a simple generalization of the traditional similarity theory, which takes into account the influence of large-scale organized structures, leads to new models of horizontal velocity variances and spectra, which describe the observed deviations of these characteristics from the predictions based on the Monin-Obukhov theory, and agree satisfactorily with the available data. The application of the same approach to the temperature spectrum and variance explains why the observed deviations of temperature spectrum in convective boundary layers from the Monin-Obukhov similarity does not lead to marked violations of the same similarity as applied to temperature variance =σ2t.

  12. Model of Reflection Spectra of Rock Surface in 2π Space

    Institute of Scientific and Technical Information of China (English)

    ZHAO Hongying; ZHAO Hu; YAN Lei; ZHAO Yunsheng

    2004-01-01

    This paper deals with reflection spectra and polarized reflection spectra of 20 sorts of rock in 2π space, and then creates a model of reflection spectra of rock surface in 2π space. We measured the change of reflection and polarized reflection spectra as altering the incidence angle, vertex angle, azimuth angle, band and polarization. The results show that influence of the incidence angle on spectral curves is very strong. And when the vertex angle is constant, the horizontal azimuth polarizes rock spectra, and distorts the circular spectrum to become elliptic. The polarization influences the reflection intensity of rock spectra, but has no evident influence on the characteristics of wave forms of rock in 2π space. Therefore, we can describe the whole reflection spectral characteristics, including polarization,of rock surface in 2π space by measuring and calculating the e and p values in several key directions.

  13. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

    Science.gov (United States)

    Wang, Lihua

    2012-01-01

    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  14. Ratio-model for the simulation of infrared spectra of pollution gases in complicated background

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A ratio-model for the computer simulation of infrared spectra of pollution gases in complicated background is proposed. The characteristic spectrum of the hazardous pollution gas is simulated with background spectra which are measured by passive Fourier transform infrared spectrometer. The simulated results agree well with the experimental results.

  15. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

    Science.gov (United States)

    Wang, Lihua

    2012-01-01

    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  16. Modelling Velocity Spectra in the Lower Part of the Planetary Boundary Layer

    DEFF Research Database (Denmark)

    Olesen, H.R.; Larsen, Søren Ejling; Højstrup, Jørgen

    1984-01-01

    of the planetary boundary layer. Knowledge of the variation with stability of the (reduced) frequency f, for the spectral maximum is utilized in this modelling. Stable spectra may be normalized so that they adhere to one curve only, irrespective of stability, and unstable w-spectra may also be normalized to fit...

  17. Effects on the Floor Response Spectra by the Nonlinear Behavior of a Seismic Base Isolation System

    Energy Technology Data Exchange (ETDEWEB)

    Park, Hyungkui; Kim, Jung Han; Choi, Inkil [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    An evaluation of safety being carried out for various risk factors of prevents for nuclear power plant accident. In general, an evaluation of the structural integrity was performed about seismic risk. In recent years, an assessment of integrity of internal equipment being carried out for earthquake loads owing to the possibility of severe accidents caused by the destruction of internal equipment or a blackout. Floor response spectra of the structure should be sought for evaluating of the integrity of internal equipment. The floor response spectra depends on the characteristics of seismic base isolation system such as the natural frequency, damping ratio, and height of the floor of the structure. An evaluation of the structural integrity using the equivalent stiffness of the seismic base isolation system was satisfactory. In this study, the effect of the non-linearity of isolated system in the floor response spectrum of the structure is analyzed. In this study, the floor response spectrum of the seismic base isolation system by the non-linear effect of the rubber isolator was analyzed. As a result, the influence of the non-linear isolated system was increased in hi-frequency domain. In addition, each floor exhibited a more different of responses compared with the equivalent linear model of the isolated structure. The non-linearity of the isolation system of the structure was considered, because of a more reliable assessment of integrity of equipment at each floor of seismic base the isolation system.

  18. An accurate halo model for fitting non-linear cosmological power spectra and baryonic feedback models

    CERN Document Server

    Mead, Alexander; Heymans, Catherine; Joudaki, Shahab; Heavens, Alan

    2015-01-01

    We present an optimised variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically-motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of $\\Lambda$CDM and $w$CDM models the halo-model power is accurate to $\\simeq 5$ per cent for $k\\leq 10h\\,\\mathrm{Mpc}^{-1}$ and $z\\leq 2$. We compare our results with recent revisions of the popular HALOFIT model and show that our predictions are more accurate. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limi...

  19. Bulk magnetization and {sup 1}H NMR spectra of magnetically heterogeneous model systems

    Energy Technology Data Exchange (ETDEWEB)

    Levin, E.M., E-mail: levin@iastate.edu [Division of Materials Sciences and Engineering, Ames Laboratory of US DOE (United States); Department of Physics and Astronomy, Iowa State University, Iowa, IA 50011-3020 (United States); Bud' ko, S.L. [Division of Materials Sciences and Engineering, Ames Laboratory of US DOE (United States); Department of Physics and Astronomy, Iowa State University, Iowa, IA 50011-3020 (United States)

    2011-10-15

    Bulk magnetization and {sup 1}H static and magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of two magnetically heterogeneous model systems based on laponite (LAP) layered silicate or polystyrene (PS) with low and high proton concentration, respectively, and ferrimagnetic Fe{sub 2}O{sub 3} nano- or micro-particles have been studied. In LAP+Fe{sub 2}O{sub 3}, a major contribution to the NMR signal broadening is due to the dipolar coupling between the magnetic moments of protons and magnetic particles. In PS+Fe{sub 2}O{sub 3}, due to the higher proton concentration in polystyrene and stronger proton-proton dipolar coupling, an additional broadening is observed, i.e. {sup 1}H MAS NMR spectra of magnetically heterogeneous systems are sensitive to both proton-magnetic particles and proton-proton dipolar couplings. An increase of the volume magnetization by {approx}1 emu/cm{sup 3} affects the {sup 1}H NMR signal width in a way that is similar to an increase of the proton concentration by {approx}2x10{sup 22}/cm{sup 3}. {sup 1}H MAS NMR spectra, along with bulk magnetization measurements, allow the accurate determination of the hydrogen concentration in magnetically heterogeneous systems. - Highlights: > {sup 1}H NMR and magnetization allow study of dipolar interactions in magnetically heterogeneous systems. > Both the proton-proton and proton-magnetic particle dipolar interactions affect {sup 1}H NMR spectra. > {sup 1}H NMR and magnetization can be used for the accurate determination of the hydrogen concentration.

  20. Fundamental M-dwarf parameters from high-resolution spectra using PHOENIX ACES models: I. Parameter accuracy and benchmark stars

    CERN Document Server

    Passegger, Vera Maria; Reiners, Ansgar

    2016-01-01

    M-dwarf stars are the most numerous stars in the Universe; they span a wide range in mass and are in the focus of ongoing and planned exoplanet surveys. To investigate and understand their physical nature, detailed spectral information and accurate stellar models are needed. We use a new synthetic atmosphere model generation and compare model spectra to observations. To test the model accuracy, we compared the models to four benchmark stars with atmospheric parameters for which independent information from interferometric radius measurements is available. We used $\\chi^2$ -based methods to determine parameters from high-resolution spectroscopic observations. Our synthetic spectra are based on the new PHOENIX grid that uses the ACES description for the equation of state. This is a model generation expected to be especially suitable for the low-temperature atmospheres. We identified suitable spectral tracers of atmospheric parameters and determined the uncertainties in $T_{\\rm eff}$, $\\log{g}$, and [Fe/H] resul...

  1. Height-dependence of spatio-temporal spectra of wall-bounded turbulence - LES results and model predictions

    CERN Document Server

    Wilczek, Michael; Meneveau, Charles

    2016-01-01

    Wavenumber-frequency spectra of the streamwise velocity component obtained from large-eddy simulations are presented. Following a recent paper [Wilczek et al., J. Fluid. Mech., 769:R1, 2015] we show that the main features, a Doppler shift and a Doppler broadening of frequencies, are captured by an advection model based on the Tennekes-Kraichnan random-sweeping hypothesis with additional mean flow. In this paper, we focus on the height-dependence of the spectra within the logarithmic layer of the flow. We furthermore benchmark an analytical model spectrum that takes the predictions of the random-sweeping model as a starting point and find good agreement with the LES data. We also quantify the influence of LES grid resolution on the wavenumber-frequency spectra.

  2. [IR and Raman spectra studies of Rotundine based on DFT].

    Science.gov (United States)

    Li, Jun-Ping; Zhou, Guang-Ming; Zhang, Li-Jun; Cheng, Hong-Mei; Qin, Hong-Ying

    2014-11-01

    Infrared spectroscopy (IR), the normal Raman spectroscopy (NRS) and the surface enhanced Raman spectroscopy (SERS) in new Ag/Cu nanomaterial of Rotundine were studied in the present paper. The IR and the NRS of Rotundine were calculated by the density functional theory (DFT) using B3LYP/6-311+G(d, p), then the spectral intensity graph of Rotundine were given. The vibrational peaks were assigned comprehensively by the visualization software of Gauss view 5. 0. Rotundine has obvious infrared and Raman vibrational peak in the wave number range of 3 300-2500 and 1 800-600 cm(-1). SnCl2 and PVP was used as capping agent for the silver nanoparticles in SERS of Rotundine. Finally, by using the method of cyclic immersion well dispersed silver nanoparticles was obtained and achieved good enhancement effect. This molecule acquired strong selective enhancement vibration peak, In the wave number ranges of 1 500-1 400 and 1 000-700 cm(-1) the enhancement effect is most obvious. After analyzed, the methylene of this molecule is adsorbed on the silver nanoparticles surface and the angle between the benzene ring and the silver substrate is close to 90 degrees. The theoretically calculated spectra of Rotundine are consistent with the obtained experimental spectra. There are some differences may be due to the interaction forces between molecules and so on. The visualization software displayed the structure characteristics and molecular group vibration of this molecular visually and provided important basis for assigning the vibrational peaks. Rotundine is an important traditional Chinese medicine agent contained in many kinds of sedative drugs. The study provides a strong basis for the rapid, feature and trace identification of Rotundine and also supplies important reference for the biological role of central inhibition of analgesic drugs.

  3. Importance of coherence in models of mid-infrared quantum cascade laser gain spectra

    Science.gov (United States)

    Cui, Yuzhang I.; Harter, Michael P.; Dikmelik, Yamac; Hoffman, Anthony J.

    2017-09-01

    We present a three-level model based on a density matrix to examine the influence of coherence and dephasing on the gain spectrum of mid-infrared quantum cascade lasers. The model is used to examine a quantum cascade active region with multiple optical transitions. We show how coherence can explain the origin of additional peaks in the gain spectrum. We also analyze the spectra calculated using the three-level model with a rate equation formalism to demonstrate the importance of considering interface roughness and limitations of the rate equation formalism. Specifically, we present how interface roughness influences the broadening and oscillator strength that are recovered using a rate equation analysis. The results of this work are important when considering the design of active regions with multiple optical transitions and could lead to devices with improved performance.

  4. Atmospheric Modelling for the Removal of Telluric Features from Infrared Planetary Spectra

    CERN Document Server

    Cotton, Daniel V; Kedziora-Chudczer, Lucyna

    2013-01-01

    The effects of telluric absorption on infrared spectra present a problem for the observer. Strong molecular absorptions from species whose concentrations vary with time can be particularly challenging to remove precisely. Yet removing these effects is key to accurately determining the composition of many astronomical objects, planetary atmospheres in particular. Here we present a method for removing telluric effects based on a modelling approach. The method relies only on observations usually made by the planetary astronomer, and so is directly comparable with current techniques. We use the modelling approach to process observations made of Jupiter, and Saturnian moon Titan and compare the results with those of the standard telluric division technique, finding the modelling approach to have distinct advantages even in conditions regarded as ideal for telluric division.

  5. Cavitation erosion prediction based on analysis of flow dynamics and impact load spectra

    Energy Technology Data Exchange (ETDEWEB)

    Mihatsch, Michael S., E-mail: michael.mihatsch@aer.mw.tum.de; Schmidt, Steffen J.; Adams, Nikolaus A. [Institute of Aerodynamics and Fluid Mechanics, Technische Universität München, Boltzmannstr. 15, D-85748 Garching (Germany)

    2015-10-15

    Cavitation erosion is the consequence of repeated collapse-induced high pressure-loads on a material surface. The present paper assesses the prediction of impact load spectra of cavitating flows, i.e., the rate and intensity distribution of collapse events based on a detailed analysis of flow dynamics. Data are obtained from a numerical simulation which employs a density-based finite volume method, taking into account the compressibility of both phases, and resolves collapse-induced pressure waves. To determine the spectrum of collapse events in the fluid domain, we detect and quantify the collapse of isolated vapor structures. As reference configuration we consider the expansion of a liquid into a radially divergent gap which exhibits unsteady sheet and cloud cavitation. Analysis of simulation data shows that global cavitation dynamics and dominant flow events are well resolved, even though the spatial resolution is too coarse to resolve individual vapor bubbles. The inviscid flow model recovers increasingly fine-scale vapor structures and collapses with increasing resolution. We demonstrate that frequency and intensity of these collapse events scale with grid resolution. Scaling laws based on two reference lengths are introduced for this purpose. We show that upon applying these laws impact load spectra recorded on experimental and numerical pressure sensors agree with each other. Furthermore, correlation between experimental pitting rates and collapse-event rates is found. Locations of high maximum wall pressures and high densities of collapse events near walls obtained numerically agree well with areas of erosion damage in the experiment. The investigation shows that impact load spectra of cavitating flows can be inferred from flow data that captures the main vapor structures and wave dynamics without the need for resolving all flow scales.

  6. An Inverse Modeling Approach to Estimating Phytoplankton Pigment Concentrations from Phytoplankton Absorption Spectra

    Science.gov (United States)

    Moisan, John R.; Moisan, Tiffany A. H.; Linkswiler, Matthew A.

    2011-01-01

    Phytoplankton absorption spectra and High-Performance Liquid Chromatography (HPLC) pigment observations from the Eastern U.S. and global observations from NASA's SeaBASS archive are used in a linear inverse calculation to extract pigment-specific absorption spectra. Using these pigment-specific absorption spectra to reconstruct the phytoplankton absorption spectra results in high correlations at all visible wavelengths (r(sup 2) from 0.83 to 0.98), and linear regressions (slopes ranging from 0.8 to 1.1). Higher correlations (r(sup 2) from 0.75 to 1.00) are obtained in the visible portion of the spectra when the total phytoplankton absorption spectra are unpackaged by multiplying the entire spectra by a factor that sets the total absorption at 675 nm to that expected from absorption spectra reconstruction using measured pigment concentrations and laboratory-derived pigment-specific absorption spectra. The derived pigment-specific absorption spectra were further used with the total phytoplankton absorption spectra in a second linear inverse calculation to estimate the various phytoplankton HPLC pigments. A comparison between the estimated and measured pigment concentrations for the 18 pigment fields showed good correlations (r(sup 2) greater than 0.5) for 7 pigments and very good correlations (r(sup 2) greater than 0.7) for chlorophyll a and fucoxanthin. Higher correlations result when the analysis is carried out at more local geographic scales. The ability to estimate phytoplankton pigments using pigment-specific absorption spectra is critical for using hyperspectral inverse models to retrieve phytoplankton pigment concentrations and other Inherent Optical Properties (IOPs) from passive remote sensing observations.

  7. Structure and vibrational spectra of a model of a-Si:H with periodic boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Winer, K.; Wooten, F.

    1983-08-01

    A ball-and -stick model of a-Si:H with periodic boundary conditions has been constructed. A computer replica of the structure has been relaxed and the density, radial distribution function and vibrational spectra calculated.

  8. Generalized focus point and mass spectra comparison of highly natural SUGRA GUT models

    CERN Document Server

    Baer, Howard; Savoy, Michael

    2016-01-01

    Supergravity grand unified models (SUGRA GUTs) are highly motivated and allow for a high degree of electroweak naturalness when the superpotential parameter mu~ 100-300 GeV (preferring values closer to 100 GeV). We first illustrate that models with radiatively-driven naturalness enjoy a generalized focus-point behavior wherein all soft terms are correlated instead of just scalar masses. Next, we generate spectra from four SUGRA GUT archetypes: 1. SO(10) models where the Higgs doublets live in different 10-dimensional irreducible representations (irreps), 2. models based on SO(10) where the Higgs multiplets live in a single 10-dimensional irrep but with D-term scalar mass splitting, 3. models based on SU(5) and 4. a more general SUGRA model with 12 independent parameters. Electroweak naturalness implies for all models a spectrum of light higgsinos with m(higgsinos)< 300 GeV and gluinos with m(gluino)< 2-4 TeV. However, masses and mixing in the third generation sfermion sector differ distinctly between th...

  9. The spectra program library: A PC based system for gamma-ray spectra analysis and INAA data reduction

    Science.gov (United States)

    Baedecker, P.A.; Grossman, J.N.

    1995-01-01

    A PC based system has been developed for the analysis of gamma-ray spectra and for the complete reduction of data from INAA experiments, including software to average the results from mulitple lines and multiple countings and to produce a final report of analysis. Graphics algorithms may be called for the analysis of complex spectral features, to compare the data from alternate photopeaks and to evaluate detector performance during a given counting cycle. A database of results for control samples can be used to prepare quality control charts to evaluate long term precision and to search for systemic variations in data on reference samples as a function of time. The entire software library can be accessed through a user-friendly menu interface with internal help.

  10. X-ray-binary spectra in the lamp post model

    CERN Document Server

    Vincent, F H; Zdziarski, A A; Madej, J

    2016-01-01

    [Abridged] Context. The high-energy radiation from black-hole binaries may be due to the reprocessing of a lamp located on the black hole axis, emitting X-rays. The observed spectrum is made of 3 components: the direct spectrum; the thermal bump; and the reflected spectrum made of the Compton hump and the iron-line complex. Aims. We aim at computing accurately the complete reprocessed spectrum (thermal bump + reflected) of black-hole binaries over the entire X-ray band. We also determine the strength of the direct component. Our choice of parameters is adapted to a source showing an important thermal component. Methods. We compute in full GR the illumination of a thin disk by a lamp along the rotation axis. We use the ATM21 radiative transfer code to compute the spectrum emitted along the disk. We ray trace this local spectrum to determine the reprocessed spectrum as observed at infinity. We discuss the dependence of the local and ray-traced spectra on the emission angle and spin. Results. We show the importa...

  11. Effects of solvent and substituent on the electronic absorption spectra of some substituted Schiff bases: a chemometrics study.

    Science.gov (United States)

    Hemmateenejad, Bahram; Yazdani, Mahdieh; Sharghi, Hashem

    2012-06-01

    A series of Schiff bases were studied for their delicate changes in absorption electronic spectra by changing substituents and solvents. UV/vis absorbance spectra of Schiff base derivatives of different substituents ranging from electron withdrawing to electron donating (Br, CF(3), Cl, CN, CO(2)H, F, Me, NO(2), OH, OMe, H) were studied in different solvents (acetonitrile, chloroform, cyclohexane, dioxane, dimethylsulfoxide and methanol). Linear relationships were established to investigate the effect of solute structure and solvatochromic parameters of solvents on the absorbance spectra. Meaningful chemical factors and then regression models were provided utilizing factor analysis (FA) and multiple linear regression (MLR). It was found that the frequency of maximum absorbance was mainly controlled by the solvent's dipolarity/polarizability. The λ(max) of the ortho-nitro derivative represented the largest dependency on solvents' polarity/polarizability so that it can be used as a solvatochromic probe. Copyright © 2012 Elsevier B.V. All rights reserved.

  12. A transient fuel cell model to simulate HTPEM fuel cell impedance spectra

    DEFF Research Database (Denmark)

    Vang, Jakob Rabjerg; Andreasen, Søren Juhl; Kær, Søren Knudsen

    2011-01-01

    This paper presents a spatially resolved transient fuel cell model applied to the simulation of high temperature PEM fuel cell impedance spectra. The model is developed using a 2D finite volume method approach. The model is resolved along the channel and across the membrane. The model considers d...

  13. Ozone vertical distribution retrieval from ground-based high resolution infrared solar spectra

    Science.gov (United States)

    Pougatchev, N. S.; Connor, B. J.; Rinsland, C. P.

    1995-01-01

    A practical procedure for the retrieval of ozone vertical profiles from ground-based high resolution Fourier transform infrared solar spectra has been developed. The analysis is based on a multilayer line-by-line forward model and a semi-empirical version of the optimal estimation inversion method of Rodgers. The 1002.6-1003.2 cm(exp -1) spectral interval has been selected for the analysis on the basis of synthetic spectrum calculations. This interval contains numerous ozone lines covering a range of intensities and providing retrieval sensitivity from ground level to about 35 km. Characterization of the method and an error analysis have been performed. For a spectral resolution of 0.05-0.01 cm(exp -1) and a signal-to-noise ratio greater than or equal to 100 the retrieval is stable with a vertical resolution of approximately 5 km attainable near the surface degrading to approximately 10 km in the stratosphere. Synthetic spectra studies show that the a priori profile and weak constraints selected for the retrievals introduce no significant biases for a wide range of ozone profiles.

  14. [Research on the inner wall condition monitoring method of ring forgings based on infrared spectra].

    Science.gov (United States)

    Fu, Xian-bin; Liu, Bin; Wei, Bin; Zhang, Yu-cun; Liu, Zhao-lun

    2015-01-01

    In order to grasp the inner wall condition of ring forgings, an inner wall condition monitoring method based on infrared spectra for ring forgings is proposed in the present paper. Firstly, using infrared spectroscopy the forgings temperature measurement system was built based on the three-level FP-cavity LCTF. The two single radiation spectra from the forgings' surface were got using the three-level FP-cavity LCTF. And the temperature measuring of the surface forgings was achieved according to the infrared double-color temperature measuring principle. The measuring accuracy can be greatly improved by this temperature measurement method. Secondly, on the basis of the Laplace heat conduction differential equation the inner wall condition monitoring model was established by the method of separating variables. The inner wall condition monitoring of ring forgings was realized via combining the temperature data and the forgings own parameter information. Finally, this method is feasible according to the simulation experiment. The inner wall condition monitoring method can provide the theoretical basis for the normal operating of the ring forgings.

  15. Does Nonlinear Modeling Play a Role in Plasmid Bioprocess Monitoring using Fourier Transform Infrared Spectra?

    Science.gov (United States)

    Lopes, Marta B; Calado, Cecília R C; Figueiredo, Mário A T; Bioucas-Dias, José M

    2016-11-16

    The monitoring of biopharmaceutical products using Fourier transform infrared (FT-IR) spectroscopy relies on calibration techniques involving the acquisition of spectra of bioprocess samples along the process. The most commonly used method for that purpose is partial least squares (PLS) regression, under the assumption that a linear model is valid. Despite being successful in the presence of small nonlinearities, linear methods may fail in the presence of strong nonlinearities. This paper studies the potential usefulness of nonlinear regression methods for predicting, from in situ near-infrared (NIR) and mid-infrared (MIR) spectra acquired in high-throughput mode, biomass and plasmid concentrations in Escherichia coli DH5-α cultures producing the plasmid model pVAX-LacZ. The linear methods PLS and ridge regression (RR) are compared with their kernel (nonlinear) versions, kPLS and kRR, as well as with the (also nonlinear) relevance vector machine (RVM) and Gaussian process regression (GPR). For the systems studied, RR provided better predictive performances compared to the remaining methods. Moreover, the results point to further investigation based on larger data sets whenever differences in predictive accuracy between a linear method and its kernelized version could not be found. The use of nonlinear methods, however, shall be judged regarding the additional computational cost required to tune their additional parameters, especially when the less computationally demanding linear methods herein studied are able to successfully monitor the variables under study.

  16. Spectra of Anderson Type Models with Decaying Randomness

    Indian Academy of Sciences (India)

    M Krishna; K B Sinha

    2001-05-01

    In this paper we consider some Anderson type models, with free parts having long range tails with the random perturbations decaying at different rates in different directions and prove that there is a.c. spectrum in the model which is pure. In addition, we show that there is pure point spectrum outside some interval. Our models include potentials decaying in all directions in which case absence of singular continuous spectrum is also shown.

  17. On the numerical modelling of VLF chorus dynamical spectra

    Directory of Open Access Journals (Sweden)

    D. Nunn

    2009-06-01

    Full Text Available This paper presents a study of the use of a one-dimensional Vlasov Hybrid Simulation (VHS computer code to simulate the dynamical spectra (i.e. frequency versus time spectrograms of ELF/VLF chorus signals (from ~a fraction to ~10 kHz. Recently excellent measurements of chorus have been made in the source region close to the geomagnetic equator aboard the four spacecraft Cluster mission. Using Cluster data for wave amplitude, which is up to 300 pT, local gyrofrequency, cold plasma density, and L-shell, observed chorus signals are reproduced with remarkable fidelity and, in particular, sweep rates in the range 1–10 kHz result as observed. Further, we find that the sweep rate is a falling function of increasing cold plasma density, again in accord with observations. Finally, we have satisfactorily simulated the rather rare falling frequency elements of chorus which are sometimes observed aboard Cluster in the generation region. For both rising and falling chorus we have presented detailed structural analyses of the generation regions. The main contributor to the frequency sweep rate is primarily the establishment of wave number/frequency gradients across the generation region by the out of phase component of the resonant particle current. The secondary contributor is the shortening of the wavelength of resonant particle current relative to that of the wave field. In view of the close agreement between observation and simulation, we conclude that nonlinear electron cyclotron resonance is indeed the mechanism underlying the generation of chorus signals just outside the plasmasphere.

  18. A new approach to the analysis of alpha spectra based on neural network techniques

    Energy Technology Data Exchange (ETDEWEB)

    Baeza, A.; Miranda, J. [LARUEX, Environmental Radioactivity Laboratory, Dept. Applied Physics, Faculty of Veterinary Science, University of Extremadura, Avda. Universidad s/n, 10003 Caceres (Spain); Guillen, J., E-mail: fguillen@unex.es [LARUEX, Environmental Radioactivity Laboratory, Dept. Applied Physics, Faculty of Veterinary Science, University of Extremadura, Avda. Universidad s/n, 10003 Caceres (Spain); Corbacho, J.A. [LARUEX, Environmental Radioactivity Laboratory, Dept. Applied Physics, Faculty of Veterinary Science, University of Extremadura, Avda. Universidad s/n, 10003 Caceres (Spain); Perez, R. [Dept. Technology of Computers and Communications, Polytechnics School, University of Extremadura, Avda. Universidad s/n, 10003 Caceres (Spain)

    2011-10-01

    The analysis of alpha spectra requires good radiochemical procedures in order to obtain well differentiated alpha peaks in the spectrum, and the easiest way to analyze them is by directly summing the counts obtained in the Regions of Interest (ROIs). However, the low-energy tails of the alpha peaks frequently make this simple approach unworkable because some peaks partially overlap. Many fitting procedures have been proposed to solve this problem, most of them based on semi-empirical mathematical functions that emulate the shape of a theoretical alpha peak. The main drawback of these methods is that the great number of fitting parameters used means that their physical meaning is obscure or completely lacking. We propose another approach-the application of an artificial neural network. Instead of fitting the experimental data to a mathematical function, the fit is carried out by an artificial neural network (ANN) that has previously been trained to model the shape of an alpha peak using as training patterns several polonium spectra obtained from actual samples analyzed in our laboratory. In this sense, the ANN is able to learn the shape of an actual alpha peak. We have designed such an ANN as a feed-forward multi-layer perceptron with supervised training based on a back-propagation algorithm. The fitting procedure is based on the experimental observables that are characteristic of alpha peaks-the number of counts of the maximum and several peak widths at different heights. Polonium isotope spectra were selected because the alpha peaks corresponding to {sup 208}Po, {sup 209}Po, and {sup 210}Po are monoenergetic and well separated. The uncertainties introduced by this fitting procedure were less than the counting uncertainties. This new approach was applied to the problem of resolving overlapping peaks. Firstly, a theoretical study was carried out by artificially overlapping alpha peaks from actual samples in order to test the ability of the ANN to resolve each peak

  19. Modeling the Spectra of Dense Hydrogen Plasmas: Beyond Occupation Probability

    CERN Document Server

    Gomez, T A; Nagayama, T; Kilcrease, D P; Winget, D E

    2016-01-01

    Accurately measuring the masses of white dwarf stars is crucial in many astrophysical contexts (e.g., asteroseismology and cosmochronology). These masses are most commonly determined by fitting a model atmosphere to an observed spectrum; this is known as the spectroscopic method. However, for cases in which more than one method may be employed, there are well known discrepancies between masses determined by the spectroscopic method and those determined by astrometric, dynamical, and/or gravitational-redshift methods. In an effort to resolve these discrepancies, we are developing a new model of hydrogen in a dense plasma that is a significant departure from previous models. Experiments at Sandia National Laboratories are currently underway to validate these new models, and we have begun modifications to incorporate these models into stellar-atmosphere codes.

  20. Fermi resonance-algebraic model for molecular vibrational spectra

    Institute of Scientific and Technical Information of China (English)

    侯喜文; 董世海; 谢汨; 马中骐

    1999-01-01

    A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for a bent molecule XY2 and a molecule XY3 is successfully applied to fitting the recently observed vibrational spectrum of the water molecule and arsine (AsH3), respectively, and the results are compared with those of other models. Calculations show that algebraic approaches can be used as an effective method to describe molecular vibrations with small standard deviations.

  1. TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

    Science.gov (United States)

    Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia

    2015-05-28

    We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

  2. Modeling of A-DLTS spectra of MOS structures

    OpenAIRE

    Peter Hockicko; Peter Sidor; Peter Bury; Jozef Kudelcik; Igor Jamnicky

    2008-01-01

    Acquisition of basic characteristic of defects has become possible through a wide class of measurement techniques which probe the interface, the near interface, as well as the bulk of semiconductor. Results presented here are based essentially on the acoustic version of Deep Level Transient Spectroscopy (A-DLTS) measurements. This method is based on the acoustoelectric response effect observed at the interface. The A-DLTS uses the acoustoelectric response signal (ARS) produced by ...

  3. Equivalence of Matrix Models for Complex QCD Dirac Spectra

    CERN Document Server

    Akemann, G

    2003-01-01

    Two different matrix models for QCD with a non-vanishing quark chemical potential are shown to be equivalent by mapping the corresponding partition functions. The equivalence holds in the phase with broken chiral symmetry. It is exact in the limit of weak non-Hermiticity, where the chemical potential squared is rescaled with the volume. At strong non-Hermiticity it holds only for small chemical potential. The first model proposed by Stephanov is directly related to QCD and allows to analyze the QCD phase diagram. In the second model suggested by the author all microscopic spectral correlation functions of complex Dirac operators can be calculated in the broken phase. We briefly compare those predictions to complex Dirac eigenvalues from quenched QCD lattice simulations.

  4. Terahertz spectra of biotin based on first principle, molecular mechanical, and hybrid simulations.

    Science.gov (United States)

    Bykhovski, Alexei; Woolard, Dwight

    2013-07-01

    Terahertz (THz) absorption of biotin was simulated using the first principle and the density functional theory (DFT) both in the harmonic approximation and with corrections for the anharmonicity. Anharmonicity corrections were calculated using two different approaches. First, the perturbation theory-based first principle calculations were performed to include third- and fourth-order anharmonicity corrections in atomic displacements to harmonic vibrational states. Second, the atom-centered density matrix propagation molecular dynamics model that provides a good energy conservation was used to calculate the atomic trajectories, velocities, and a dipole moment time history of biotin at low and room temperatures. Predicted low-THz lines agree well with the experimental spectra. The influence of the polyethylene (PE) matrix embedment on the THz spectra of biotin at the nanoscale was studied using the developed hybrid DFT/molecular mechanical approach. While PE is almost transparent at THz frequencies, additional low-THz lines are predicted in the biotin/PE system, which reflects a dynamic interaction between biotin and a surrounding PE cavity.

  5. Reliable modeling of the electronic spectra of realistic uranium complexes

    Science.gov (United States)

    Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol; de Jong, Wibe A.; Visscher, Lucas

    2013-07-01

    We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UVIO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method—CR-EOMCCSd(t)—for the UVIO2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [UVO2(saldien)]- with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010), 10.1021/ic902225f].

  6. Towards a portable, scalable, open source model of tree cover derived from Landsat spectra

    Science.gov (United States)

    Greenberg, J. A.; Xu, Q.; Morrison, B. D.; Xu, Z.; Man, A.; Fredrickson, M. M.; Ramirez, C.; Li, B.

    2016-12-01

    Tree cover is a key parameter used in a variety of applications, including ecosystem and fire behavior modeling, wildlife management, and is the primary way by which a variety of biomes are classified. At large scales, quantification of tree cover can help elucidate changes in deforestation and forest recovery and understand the relationship between climate and forest distributions. To determine tree cover at large scales, remote sensing-based methods are required. There exist a variety of products at various scales and extents, including two global products, Hansen et al.'s treecover2000 product and Sexton et al.'s Landsat Vegetation Continuous Fields (VCF) product. While these products serve an important role, they are only available for a limited set of dates: treecover2000 is available for the year 2000, and Landsat VCF for 2000 and 2005. In this analysis, we created a single model of tree cover as a function of Landsat spectra that is both calibrated and validated using small footprint LiDAR estimates of tree cover, trained across multiple Landsat scenes. Our model was found to be accurate and portable across space and time largely due to using a large amount of LiDAR - Landsat pixel pairs across multiple Landsat scenes to capture both sensor and scene heterogeneity. We will be releasing the model itself, rather than time-limited products, to allow other users to apply the model to any reflectance-calibrated Landsat scene from any time period.

  7. PHASE-RESOLVED X-RAY SPECTRA OF MAGNETARS AND THE CORONAL OUTFLOW MODEL

    Energy Technology Data Exchange (ETDEWEB)

    Hascoët, Romain; Beloborodov, Andrei M. [Physics Department and Columbia Astrophysics Laboratory, Columbia University, 538 West 120th Street, New York, NY 10027 (United States); Den Hartog, Peter R., E-mail: hascoet@astro.columbia.edu [Stanford University HEPL/KIPAC, 452 Lomita Mall, Stanford, CA 94305-4085 (United States)

    2014-05-01

    We test a model recently proposed for the persistent hard X-ray emission from magnetars. In the model, hard X-rays are produced by a decelerating electron-positron flow in the closed magnetosphere. The flow decelerates as it radiates its energy away via resonant scattering of soft X-rays, then it reaches the top of the magnetic loop and annihilates there. We test the model against observations of three magnetars: 4U 0142+61, 1RXS J1708-4009, and 1E 1841-045. We find that the model successfully fits the observed phase-resolved spectra. We derive constraints on the angle between the rotational and magnetic axes of the neutron star, the object inclination to the line of sight, and the size of the active twisted region filled with the plasma flow. Using the fit of the hard X-ray component of the magnetar spectrum, we revisit the remaining soft X-ray component. We find that it can be explained by a modified two-temperature blackbody model. The hotter blackbody is consistent with a hot spot covering 1%-10% of the neutron star surface. Such a hot spot is expected at the base of the magnetospheric e {sup ±} outflow, as some particles created in the e {sup ±} discharge flow back and bombard the stellar surface.

  8. Modeling High Resolution Flare Spectra Using Hydrodynamic Simulations

    Science.gov (United States)

    Warren, Harry; Doschek, G.

    2006-06-01

    Understanding the hydrodynamic response of the solar atmosphere to the release of energy during a flare has been a long standing problem in solar physics. Early time-dependent hydrodynamic simulations were able to reproduce the high temperatures and densities observed in solar flares, but were not able to model the observations in any detail. For example, these simulations could not account for the relatively slow decay of the observed emission or the absence of blueshifts in high spectral resolution line profiles at flare onset. We have found that by representing the flare as a succession of independently heated filaments it is possible to reproduce both the evolution of line intensity and the shape of the line profile using hydrodynamic simulations. Here we present detailed comparisons between our simulation results and several flares observed with the Yohkoh Bragg Crystal Spectrometer (BCS). Comparisons with 3D MHD simulations will also be discussed.

  9. MeV Pulsars: Modeling Spectra and Polarization

    Science.gov (United States)

    Kust Harding, Alice; Kalapotharakos, Constantinos

    2017-08-01

    A sub-population of energetic rotation-powered pulsars show high fluxes of pulsed non-thermal hard X-ray emission. While this ‘MeV pulsar’ population includes some radio-loud pulsars like the Crab and PSR B1509-58, a significant number have no detected radio or GeV emission, a mystery since gamma-ray emission is a common characteristic of pulsars with high spin-down power. Their steeply rising hard X-ray spectral energy distributions (SEDs) suggest peaks at 0.1 - 1 MeV but they have not been detected above 200 keV. Several upcoming and planned telescopes may shed light on the MeV pulsars. The Neutron star Interior Composition ExploreR (NICER) will observe pulsars in the 0.2 - 12 keV band and may discover additional MeV pulsars. The All-Sky Medium-Energy Gamma-Ray Observatory (AMEGO), in a study phase, can detect emission above 0.2 MeV and polarization in the 0.2 - 10 MeV band. We present a model for the spectrum and polarization of MeV pulsars where the X-ray emission comes from electron-positron pairs radiating in the outer magnetosphere and current sheet. This model predicts that the peak of the SED increases with surface magnetic field strength if the pairs are produced in polar cap cascades. For small inclination angles, viewing at large angles to the rotation axis can miss both the radio pulse and the GeV pulse from particles accelerating near the current sheet. Characterizing the emission and geometry of MeV pulsars can thus provide clues to the source of pairs and acceleration in the magnetosphere.

  10. Principal Component Analysis and Radiative Transfer modelling of Spitzer IRS Spectra of Ultra Luminous Infrared Galaxies

    CERN Document Server

    Hurley, Peter D; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-01-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterise the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilise the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. We further investigate the principal components (PCs) of ULIRGs derived in Wang et al.(2011). We quantitatively show that five PCs is optimal for describing the IRS spectra. These five components (PC1-PC5) and the mean spectrum provide a template basis set that reproduces spectra of all z<0.35 ULIRGs within the noise. For comparison, the spectra are also modelled with a combination of radiative transfer models of both starbursts and the dusty torus surrounding active gala...

  11. NMR-based metabolic profiling of rice wines by F(2)-selective total correlation spectra.

    Science.gov (United States)

    Koda, Masanori; Furihata, Kazuo; Wei, Feifei; Miyakawa, Takuya; Tanokura, Masaru

    2012-05-16

    In this study, we performed NMR-based metabolic profiling of major rice wines (Japanese sake, Chinese Shaoxing wine, and Korean makgeolli). In the (1)H NMR spectra, the rice wines showed broad resonances in the region of about 7.9-9.0 ppm. These resonances showed many and complex correlations with approximately 0.5-4.5 ppm in the F(2)-selective TOCSY (total correlation spectroscopy) spectra, and these correlations were attributed mainly to peptides. These spectral patterns were characteristic of individual rice wines, and the combination of F(2)-selective TOCSY spectra and principal component analysis enabled us to classify the rice wine species. Furthermore, it also provided information about raw materials, namely, what type of koji (rice koji or wheat koji) was used. These spectra may be useful as a new "fingerprint" for quality control or food authentication.

  12. Effect of Laser Annealing on Permeability Spectra in Co-based Amorphous Ribbon

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    We investigated the variation of permeability spectra and relaxation frequency in Co-based amor phous ribbon annealed by pulsed Nd:YAG laser at various annealing energy Ea. The complex permeability spectra varies sensitively with the annealing energy, where the spectra could be decomposed into two contributions from domain wall motion,μdw(f)and rotational magnetiza tion μrot(f) by analyzing the rneasured spectra as a function of driving ac field amplitude. The magnitude ofμdw(f) andμrot(f) in dc limit shows maximum at Ea = 176 mJ. The maximum relaxation frequency for rotational magnetization, determined byu″(f) curve, is about 700 kHz at Ea=62 mJ but that for wall motion is about 26 kHz at 230 mJ. These variations reflect the increase of magnetic softness and microstructural change by the annealing.

  13. Digital simulation of 3D turbulence wind field of Sutong Bridge based on measured wind spectra

    Institute of Scientific and Technical Information of China (English)

    Hao WANG; Zhou-hong ZONG; Ai-qun LI; Teng TONG; Jie NIU; Wen-ping DENG

    2012-01-01

    Time domain analysis is an essential implement to study the buffeting behavior of long-span bridges for it can consider the non-linear effect which is significant in long-span bridges.The prerequisite of time domain analysis is the accurate description of 3D turbulence winds.In this paper,some hypotheses for simplifying the 3D turbulence simulation of long-span cable-stayed bridges are conducted,considering the structural characteristics.The turbulence wind which is a 3D multivariate stochastic vector process is converted into four independent ID univariate stochastic processes.Based on recorded wind data from structural health monitoring system (SHMS) of the Sutong Bridge,China,the measured spectra expressions are then presented using the nonlinear least-squares fitting method.Turbulence winds at the Sutong Bridge site are simulated based on the spectral representation method and the Fast Fourier transform (FFT) technique,and the relevant results derived from target spectra including measured spectra and recommended spectra are compared.The reliability and accuracy of the presented turbulence simulation method are validated through comparisons between simulated and target spectra (measured and recommended spectra).The obtained turbulence simulations can not only serve further analysis of the buffeting behavior of the Sutong Bridge,but references for structural anti-wind design in adjacent regions.

  14. Single-conformation infrared spectra of model peptides in the amide I and amide II regions: experiment-based determination of local mode frequencies and inter-mode coupling.

    Science.gov (United States)

    Buchanan, Evan G; James, William H; Choi, Soo Hyuk; Guo, Li; Gellman, Samuel H; Müller, Christian W; Zwier, Timothy S

    2012-09-07

    Single-conformation infrared spectra in the amide I and amide II regions have been recorded for a total of 34 conformations of three α-peptides, three β-peptides, four α/β-peptides, and one γ-peptide using resonant ion-dip infrared spectroscopy of the jet-cooled, isolated molecules. Assignments based on the amide NH stretch region were in hand, with the amide I/II data providing additional evidence in favor of the assignments. A set of 21 conformations that represent the full range of H-bonded structures were chosen to characterize the conformational dependence of the vibrational frequencies and infrared intensities of the local amide I and amide II modes and their amide I/I and amide II/II coupling constants. Scaled, harmonic calculations at the DFT M05-2X/6-31+G(d) level of theory accurately reproduce the experimental frequencies and infrared intensities in both the amide I and amide II regions. In the amide I region, Hessian reconstruction was used to extract local mode frequencies and amide I/I coupling constants for each conformation. These local amide I frequencies are in excellent agreement with those predicted by DFT calculations on the corresponding (13)C = (18)O isotopologues. In the amide II region, potential energy distribution analysis was combined with the Hessian reconstruction scheme to extract local amide II frequencies and amide II/II coupling constants. The agreement between these local amide II frequencies and those obtained from DFT calculations on the N-D isotopologues is slightly worse than for the corresponding comparison in the amide I region. The local mode frequencies in both regions are dictated by a combination of the direct H-bonding environment and indirect, "backside" H-bonds to the same amide group. More importantly, the sign and magnitude of the inter-amide coupling constants in both the amide I and amide II regions is shown to be characteristic of the size of the H-bonded ring linking the two amide groups. These amide I/I and

  15. [Spectra Classification Based on Local Mean-Based K-Nearest Centroid Neighbor Method].

    Science.gov (United States)

    Tu, Liang-ping; Wei, Hui-ming; Wang, Zhi-heng; Wei, Peng; Luo, A-li; Zhao, Yong-heng

    2015-04-01

    In the present paper, a local mean-based K-nearest centroid neighbor (LMKNCN) technique is used for the classification of stars, galaxies and quasars (QSOS). The main idea of LMKNCN is that it depends on the principle of the nearest centroid neighborhood(NCN), and selects K centroid neighbors of each class as training samples and then classifies a query pattern into the class with the distance of the local centroid mean vector to the samples . In this paper, KNN, KNCN and LMKNCN were experimentally compared with these three different kinds of spectra data which are from the United States SDSS-DR8. Among these three methods, the rate of correct classification of the LMKNCN algorithm is higher than the other two algorithms or comparable and the average rate of correct classification is higher than the other two algorithms, especially for the identification of quasars. Experiment shows that the results in this work have important significance for studying galaxies, stars and quasars spectra classification.

  16. Discrimination between Streptococcus pneumoniae and Streptococcus mitis based on sorting of their MALDI mass spectra.

    Science.gov (United States)

    Ikryannikova, L N; Filimonova, A V; Malakhova, M V; Savinova, T; Filimonova, O; Ilina, E N; Dubovickaya, V A; Sidorenko, S V; Govorun, V M

    2013-11-01

    Accurate species-level identification of alpha-hemolytic (viridans) streptococci (VGS) is very important for understanding their pathogenicity and virulence. However, an extremely high level of similarity between VGS within the mitis group (S. pneumoniae, S. mitis, S. oralis and S. pseudopneumoniae) often results in misidentification of these organisms. Earlier, matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) has been suggested as a tool for the rapid identification of S. pneumoniae. However, by using Biotyper 3.0 (Bruker) or Vitek MS (bioMérieux) databases, Streptococcus mitis/oralis species can be erroneously identified as S. pneumoniae. ClinProTools 2.1 software was used for the discrimination of MALDI-TOF mass spectra of 25 S. pneumoniae isolates, 34 S. mitis and three S. oralis. Phenotypical tests and multilocus gene typing schemes for the S. pneumoniae (http://spneumoniae.mlst.net/) and viridans streptococci (http://viridans.emlsa.net/) were used for the identification of isolates included in the study. The classifying model was generated based on different algorithms (Genetic Algorithm, Supervised Neural Network and QuickClassifier). In all cases, values of sensitivity and specificity were found to be equal or close to 100%, allowing discrimination of mass spectra of different species. Three peaks (6949, 9876 and 9975 m/z) were determined conferring the maximal statistical weight onto each model built. We find this approach to be promising for viridans streptococci discrimination.

  17. Parametric Models of NIR Transmission and Reflectivity Spectra for Dyed Fabrics

    Science.gov (United States)

    2015-07-29

    parametric model Eq.(1a), and assuming background subtraction with a scale factor Co, the modeled transmission component of the dyes as a function of...and inversely proportional to the level of scattering. The experimental quantity defined by Eq.(7) is modeled parametrically by the scaled absorption...Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/5708--15-9629 Parametric Models of NIR Transmission and Reflectivity Spectra for Dyed

  18. Spectra for the A = 6 reactions calculated from a three-body resonance model

    Directory of Open Access Journals (Sweden)

    Paris Mark W.

    2016-01-01

    Full Text Available We develop a resonance model of the transition matrix for three-body breakup reactions of the A = 6 system and present calculations for the nucleon observed spectra, which are important for inertial confinement fusion and Big Bang nucleosynthesis (BBN. The model is motivated by the Faddeev approach where the form of the T matrix is written as a sum of the distinct Jacobi coordinate systems corresponding to particle configurations (α, n-n and (n; n-α to describe the final state. The structure in the spectra comes from the resonances of the two-body subsystems of the three-body final state, namely the singlet (T = 1 nucleon-nucleon (NN anti-bound resonance, and the Nα resonances designated the ground state (Jπ = 3−2${{{3^ - }} \\over 2}$ and first excited state (Jπ = 1−2${{{1^ - }} \\over 2}$ of the A = 5 systems 5He and 5Li. These resonances are described in terms of single-level, single-channel R-matrix parameters that are taken from analyses of NN and Nα scattering data. While the resonance parameters are approximately charge symmetric, external charge-dependent effects are included in the penetrabilities, shifts, and hard-sphere phases, and in the level energies to account for internal Coulomb differences. The shapes of the resonance contributions to the spectrum are fixed by other, two-body data and the only adjustable parameters in the model are the combinatorial amplitudes for the compound system. These are adjusted to reproduce the observed nucleon spectra from measurements at the Omega and NIF facilities. We perform a simultaneous, least-squares fit of the tt neutron spectra and the 3He3He proton spectra. Using these amplitudes we make a prediction of the α spectra for both reactions at low energies. Significant differences in the tt and 3He3He spectra are due to Coulomb effects.

  19. Spectra for the A = 6 reactions calculated from a three-body resonance model

    Science.gov (United States)

    Paris, Mark W.; Hale, Gerald M.

    2016-06-01

    We develop a resonance model of the transition matrix for three-body breakup reactions of the A = 6 system and present calculations for the nucleon observed spectra, which are important for inertial confinement fusion and Big Bang nucleosynthesis (BBN). The model is motivated by the Faddeev approach where the form of the T matrix is written as a sum of the distinct Jacobi coordinate systems corresponding to particle configurations (α, n-n) and (n; n-α) to describe the final state. The structure in the spectra comes from the resonances of the two-body subsystems of the three-body final state, namely the singlet (T = 1) nucleon-nucleon (NN) anti-bound resonance, and the Nα resonances designated the ground state (Jπ = {{{3^ - }} over 2}) and first excited state (Jπ = {{{1^ - }} over 2}) of the A = 5 systems 5He and 5Li. These resonances are described in terms of single-level, single-channel R-matrix parameters that are taken from analyses of NN and Nα scattering data. While the resonance parameters are approximately charge symmetric, external charge-dependent effects are included in the penetrabilities, shifts, and hard-sphere phases, and in the level energies to account for internal Coulomb differences. The shapes of the resonance contributions to the spectrum are fixed by other, two-body data and the only adjustable parameters in the model are the combinatorial amplitudes for the compound system. These are adjusted to reproduce the observed nucleon spectra from measurements at the Omega and NIF facilities. We perform a simultaneous, least-squares fit of the tt neutron spectra and the 3He3He proton spectra. Using these amplitudes we make a prediction of the α spectra for both reactions at low energies. Significant differences in the tt and 3He3He spectra are due to Coulomb effects.

  20. Infrared Dynamics of a Large N QCD Model, the Massless String Sector and Mesonic Spectra

    CERN Document Server

    Dasgupta, Keshav; Mia, Mohammed; Richard, Michael; Trottier, Olivier

    2014-01-01

    A consistency check for any UV complete model for large N QCD should be, among other things, the existence of a well-defined vector and scalar mesonic spectra. In this paper, we use our UV complete model in type IIB string theory to study the IR dynamics and use this to predict the mesonic spectra in the dual type IIA side. The advantage of this approach is two-fold: not only will this justify the consistency of the supergravity approach, but it will also give us a way to compare the IR spectra and the model with the ones proposed earlier by Sakai and Sugimoto. Interestingly, the spectra coming from the massless stringy sector are independent of the UV physics, although the massive string sector may pose certain subtleties regarding the UV contributions as well as the mappings to actual QCD. Additionally, we find that a component of the string landscape enters the picture: there are points in the landscape where the spectra can be considerably improved over the existing results in the literature. These points...

  1. A fast and flexible reactor physics model for simulating neutron spectra and depletion in fast reactors

    Science.gov (United States)

    Recktenwald, Geoff; Deinert, Mark

    2010-03-01

    Determining the time dependent concentration of isotopes within a nuclear reactor core is central to the analysis of nuclear fuel cycles. We present a fast, flexible tool for determining the time dependent neutron spectrum within fast reactors. The code (VBUDS: visualization, burnup, depletion and spectra) uses a two region, multigroup collision probability model to simulate the energy dependent neutron flux and tracks the buildup and burnout of 24 actinides, as well as fission products. While originally developed for LWR simulations, the model is shown to produce fast reactor spectra that show high degree of fidelity to available fast reactor benchmarks.

  2. Atomic physics modeling of transmission spectra of Sc-doped aerogel foams to support OMEGA experiments

    Science.gov (United States)

    Johns, H. M.; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Brown, C. R. D.; Morton, J. W.; Hager, J. D.; Sherrill, M. E.

    2016-11-01

    We present synthetic transmission spectra generated with PrismSPECT utilizing both the ATBASE model and the Los Alamos opacity library (OPLIB) to evaluate whether an alternative choice in atomic data will impact modeling of experimental data from radiation transport experiments using Sc-doped aerogel foams (ScSi6O12 at 75 mg/cm3 density). We have determined that in the 50-200 eV Te range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for Te = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to Te changes of ˜3 eV.

  3. Analytical approach to calculation of response spectra from seismological models of ground motion

    Science.gov (United States)

    Safak, Erdal

    1988-01-01

    An analytical approach to calculate response spectra from seismological models of ground motion is presented. Seismological models have three major advantages over empirical models: (1) they help in an understanding of the physics of earthquake mechanisms, (2) they can be used to predict ground motions for future earthquakes and (3) they can be extrapolated to cases where there are no data available. As shown with this study, these models also present a convenient form for the calculation of response spectra, by using the methods of random vibration theory, for a given magnitude and site conditions. The first part of the paper reviews the past models for ground motion description, and introduces the available seismological models. Then, the random vibration equations for the spectral response are presented. The nonstationarity, spectral bandwidth and the correlation of the peaks are considered in the calculation of the peak response.

  4. Morphology-based automated baseline removal for Raman spectra of artistic pigments.

    Science.gov (United States)

    Perez-Pueyo, Rosanna; Soneira, Maria Jose; Ruiz-Moreno, Sergio

    2010-06-01

    The interpretation of a Raman spectrum is based on the identification of its characteristic molecular bands. However, the assignment of the vibrational modes is often compromised by the presence in the spectrum of an intense fluorescence background that covers the measured spectra. Several techniques have been employed to minimize the presence of this fluorescence in order to resolve and analyze Raman spectra. In this paper a new automated method for fluorescence subtraction is described, based on morphology operations. This method is compared with the most commonly used polynomial fitting methods. Results indicate that the proposed automated method is efficient in fluorescence subtraction and retains the line shapes and positions of the Raman bands in the spectra.

  5. Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

    Science.gov (United States)

    Cerezo, Javier; Avila Ferrer, Francisco J; Prampolini, Giacomo; Santoro, Fabrizio

    2015-12-08

    We present a protocol to estimate the solvent-induced broadening of electronic spectra based on a model that explicitly takes into account the environment embedding the solute. Starting from a classical approximation of the solvent contribution to the spectrum, the broadening arises from the spread of the excitation energies due to the fluctuation of the solvent coordinates, and it is represented as a Gaussian line shape that convolutes the vibronic spectrum of the solute. The latter is computed in harmonic approximation at room temperature with a time-dependent approach. The proposed protocol for the computation of spectral broadening exploits molecular dynamics (MD) simulations performed on the solute-solvent system, keeping the solute degrees of freedom frozen, followed by the computation of the excitation properties with a quantum mechanics/molecular mechanics (QM/MM) approach. The factors that might influence each step of the protocol are analyzed in detail, including the selection of the empirical force field (FF) adopted in the MD simulations and the QM/MM partition of the system to compute the excitation energies. The procedure is applied to a family of coumarin dyes, and the results are compared with experiments and with the predictions of a very recent work (Cerezo et al., Phys. Chem. Chem. Phys. 2015, 17, 11401-11411), where an implicit model was adopted for the solvent. The final spectra of the considered coumarins were obtained without including ad hoc phenomenological parameters and indicate that the broadenings computed with explicit and implicit models both follow the experimental trend, increasing as the polarity change from the initial to the final state increases. More in detail, the implicit model provides larger estimations of the broadening that are closer to the experimental evidence, while explicit models appear to better capture relative differences arising from different solvents or different solutes. Possible inaccuracies of the adopted

  6. Improved Modeling of Prompt Fission Neutron Spectra for Nuclear Data Evaluations

    Science.gov (United States)

    Neudecker, Denise; Talou, Patrick; Kawano, Toshihiko; Kahler, Albert C.; White, Morgan C.

    2015-10-01

    The prompt fission neutron spectra (PFNS) of major actinides such as 239Pu and 235U are quantities of interest for nuclear physics application areas including reactor physics and national security. Nuclear data evaluations provide recommended data for those application areas based on nuclear theory and experiments. Here, we present improvements made to the effective models predicting the PFNS up to incident neutron energies of 30 MeV and their impact on evaluations. These models describe relevant physics processes better than those used for the current US nuclear data library ENDF/B-VII.1. In addition, the use of higher-fidelity models such as Monte Carlo Hauser-Feshbach calculations will be discussed in the context of future PFNS evaluations. (LA-UR-15-24763) This work was carried out under the auspices of the US Department of Energy, National Nuclear Security Administration and Office of Science, and performed by Los Alamos National Security LLC under Contract DE-AC52-06NA25396.

  7. Matter Power Spectra in Viable $f(R)$ Gravity Models with Massive Neutrinos

    CERN Document Server

    Geng, Chao-Qiang; Shen, Jia-Liang

    2015-01-01

    We investigate the matter power spectra in the power law and exponential types of viable $f(R)$ theories along with massive neutrinos. The enhancement of the matter power spectrum is found to be a generic feature in these models. In particular, we show that in the former type, such as the Starobinsky model, the spectrum is magnified much larger than the latter one, such as the exponential model. A greater scale of the total neutrino mass, $\\Sigma m_{\

  8. Linear GPR Imaging Based on Electromagnetic Plane-Wave Spectra and Diffraction Tomography

    DEFF Research Database (Denmark)

    Meincke, Peter

    2004-01-01

    in the forward model. The two inversion schemes include an accurate electromagnetic description of the GPR antennas through their plane-wave transmitting and receiving spectra. The performance of the FTM is investigated through a numerical example involving a 2.5-dimensional configuration in which the GPR...

  9. The VIMOS Public Extragalactic Redshift Survey (VIPERS). PCA-based automatic cleaning and reconstruction of survey spectra

    Science.gov (United States)

    Marchetti, A.; Garilli, B.; Granett, B. R.; Guzzo, L.; Iovino, A.; Scodeggio, M.; Bolzonella, M.; de la Torre, S.; Abbas, U.; Adami, C.; Bottini, D.; Cappi, A.; Cucciati, O.; Davidzon, I.; Franzetti, P.; Fritz, A.; Krywult, J.; Le Brun, V.; Le Fèvre, O.; Maccagni, D.; Małek, K.; Marulli, F.; Polletta, M.; Pollo, A.; Tasca, L. A. M.; Tojeiro, R.; Vergani, D.; Zanichelli, A.; Arnouts, S.; Bel, J.; Branchini, E.; Coupon, J.; De Lucia, G.; Ilbert, O.; Moutard, T.; Moscardini, L.; Zamorani, G.

    2017-03-01

    Context. Identifying spurious reduction artefacts in galaxy spectra is a challenge for large surveys. Aims: We present an algorithm for identifying and repairing spurious residual features in sky-subtracted galaxy spectra by using data from the VIMOS Public Extragalactic Redshift Survey (VIPERS) as a test case. Methods: The algorithm uses principal component analysis (PCA) applied to the galaxy spectra in the observed frame to identify sky line residuals imprinted at characteristic wavelengths. We further model the galaxy spectra in the rest-frame using PCA to estimate the most probable continuum in the corrupted spectral regions, which are then repaired. Results: We apply the method to 90 000 spectra from the VIPERS survey and compare the results with a subset for which careful editing was performed by hand. We find that the automatic technique reproduces the time-consuming manual cleaning in a uniform and objective manner across a large data sample. The mask data products produced in this work are released together with the VIPERS second public data release (PDR-2). based on observations collected at the European Southern Observatory, Cerro Paranal, Chile, using the Very Large Telescope under programs 182.A-0886 and partly 070.A-9007. Also based on observations obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/DAPNIA at the Canada-France-Hawaii Telescope (CFHT), that is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique (CNRS) of France, and the University of Hawaii. This work is based in part on data products produced at TERAPIX and the Canadian Astronomy Data Centre as part of the Canada-France-Hawaii Telescope Legacy Survey, which is a collaborative project of NRC and CNRS. The VIPERS web site is http://www.vipers.inaf.it/.

  10. A heuristic model of damped quantum rotation effects in nuclear magnetic resonance spectra.

    Science.gov (United States)

    Szymański, S

    2011-01-28

    The damped quantum rotation (DQR) theory describes temperature effects in NMR spectra of hindered molecular rotators composed of identical atoms arranged in regular N-gons. In the standard approach, the relevant coherent dynamics are described quantum mechanically and the stochastic, thermally activated motions classically. The DQR theory is consistent. In place of random jumps over one, two, etc., maxima of the hindering potential, here one has damping processes of certain long-lived coherences between spin-space correlated eigenstates of the rotator. The damping-rate constants outnumber the classical jump-rate constants. The jump picture is recovered when the former cluster appropriately around only as many values as the number of the latter. The DQR theory was confirmed experimentally for hindered methyl groups in solids and even in liquids above 170 K. In this paper it is shown that for three-, four-, and sixfold rotators, the Liouville space equations of NMR line shapes, derived previously with the use of the quantum mechanical reduced density matrix approach, can be be given a heuristic justification. It is based on an equation of motion for the effective spin density matrix, where the relevant spin hamiltonian contains randomly fluctuating terms. The occurrence of the latter can be rationalized in terms of fluctuations of the tunneling splittings between the torsional sublevels of the rotator, including momentary liftings of the Kramers degeneracies. The question whether such degeneracy liftings are physical or virtual is discussed. The random terms in the effective hamiltonian can be Monte Carlo modeled as piecewise constant in time, which affords the stochastic equation of motion to be solved numerically in the Hilbert spin space. For sixfold rotators, this way of calculating the spectra can be useful in the instances where the Liouville space formalism of the original DQR theory is numerically unstable.

  11. Excited State Mass spectra and Regge trajectories of Bottom Baryons in Hypercentral quark Model

    CERN Document Server

    Thakkar, Kaushal; Rai, Ajay Kumar; Vinodkumar, P C

    2016-01-01

    We present the mass spectra of excited states of singly heavy baryons consist of a bottom quark and light quarks (u, d and s). The QCD motivated hypercentral quark model is employed for the three body description of baryons. The form of confinement potential is hyper coloumb plus power potential with potential index $\

  12. Hadron Mass Spectra and Decay Rates in a Potential Model with Relativistic Wave Equations.

    Science.gov (United States)

    Namgung, Wuk

    Hadron properties of mass spectra and decay rates are calculated in a quark potential model. Wave equations based on the Klein-Gordon and Todorov equations both of which incorporate the feature of relativistic two-body kinematics are used. The wave equations are modified to contain potentials which transform either like a Lorentz scalar or like a time-component of a four-vector. Potentials based on the Fogleman-Lichtenberg-Wills potential which has the properties suggested by QCD of both confinement and asymptotic freedom are used. The potentials, motivated by QCD but otherwise phenomenological, are further generalized to forms which can apply to any color representation. To break the degeneracy between vector and pseudoscalar mesons or between spin-3/2 and spin-1/2 baryons, the essential feature of spin dependence is included in the potentials. The masses of vector and pseudoscalar mesons are calculated with only a small number of adjustable parameters, and good qualitative agreement with experiment is obtained for both heavy and light mesons. Baryons are treated in this framework by making use of a quark-diquark two-body model of baryons. First, diquark properties are calculated without any additional parameters. The g-factors of diquarks and spin-flavor configuration of baryons, which are necessary for the calculation of baryons, are given. Then baryon masses are calculated also without additional parameters. The results of the masses of ground-state baryons are in good qualitative agreement with experiment. Also effective constituent quark masses are obtained using current quark masses as input. The calculated effective constituent quark masses are in the right range of the values that most theoretical estimates have given. The general qualitative features of hadron spectra are similar with the two relativistic wave equations, although there are differences in detail. The Van Royen-Weisskopf formula for electromagnetic decay widths of vector mesons into lepton

  13. Drag Coefficient Comparisons Between Observed and Model Simulated Directional Wave Spectra Under Hurricane Conditions

    Science.gov (United States)

    2016-04-19

    and Ginis , 20 0 0 ). To do so, we need to ave accurate estimate of the drag coefficient. The results in this tudy indicate that WAVEWATCH III with...storm relative flight tracks during the SRA measurements. The gray, magenta, and cyan boxes indicate the model domain used for the September 9, 12 and 14...spectra set A-DT match with that calculated from odel spectra set A very well, indicating again that the diagnostic ail of f −4.5 gives good estimate

  14. [Qualitative analysis of Raman spectra based on pulse coupled neural network].

    Science.gov (United States)

    Wang, Cheng; Li, Shao-fa; Wu, Zheng-jie; He, Kai; Huang, Yao-xiong

    2010-09-01

    By studying on pulse coupled neural network (PCNN) and Raman spectra qualitative analysis, a method based on PCNN for Raman spectra qualitative analysis was proposed. After encoding the Raman spectra by using PCNN neurons' characteristics of fatigue and refractory period, the improved Horspool algorithm was used to match the code corresponding to the detected sample with all of the base code in the database one by one, and then their matching similarity was acquired to determine the sample type. Experimental results and analysis of data proved that the method proposed in this paper is accurate and effective for Raman spectra qualitative analysis. Meanwhile, traditional qualitative analysis method based on spectral template has some deficiencies, like that it is difficult to determine the characteristic peak of the detected sample and the matching analysis process has a high degree of redundancy. While our proposed method not only can avoid these deficiencies very well, but also needs a small amount of data storage. The requirement of the storage space was only 5.8% of that used in the traditional qualitative analysis method based on spectral template.

  15. A new method based on Markov chains for deriving SB2 orbits directly from their spectra

    CERN Document Server

    Salomon, J -B; Guillout, P; Halbwachs, J -L; Arenou, F; Famaey, B; Lebreton, Y; Mazeh, T; Pourbaix, D; Tal-Or, L

    2012-01-01

    We present a new method to derive orbital elements of double-lined spectroscopic binaries (SB2). The aim is to have accurate orbital parameters of a selection of SB2 in order to prepare the exploitation of astrometric Gaia observations. Combined with our results, they should allow one to measure the mass of each star with a precision of better than 1%. The new method presented here consists of using the spectra at all epochs simultaneously to derive the orbital elements without templates. It is based on a Markov chain including a new method for disentangling the spectra.

  16. The spectra of jet bases in FR I radio galaxies: implications for particle acceleration

    CERN Document Server

    Laing, R A

    2013-01-01

    We present accurate, spatially resolved imaging of radio spectra at the bases of jets in eleven low-luminosity (Fanaroff-Riley I) radio galaxies, derived from Very Large Array (VLA) observations. We pay careful attention to calibration and to the effects of random and systematic errors, and we base the flux-density scale on recent measurements of VLA primary amplitude calibrators by Perley & Butler (2013). We show images and profiles of spectral index over the frequency range 1.4 - 8.5 GHz, together with values integrated over fiducial regions defined by our relativistic models of the jets. We find that the spectral index decreases (the spectrum flattens) with distance from the nucleus in all of the jets. The mean spectral indices are 0.66 +/- 0.01 where the jets first brighten abruptly and 0.59 +/- 0.01 after they recollimate. The mean change in spectral index between these locations, which is independent of calibration and flux-density scale errors and is therefore more accurately and robustly measured,...

  17. Spitzer IRS Spectra and Envelope Models of Class I Protostars in Taurus

    CERN Document Server

    Furlan, E; Calvet, N; Hartmann, L; D'Alessio, P; Forrest, W J; Watson, D M; Uchida, K I; Sargent, B; Green, J D; Herter, T L

    2007-01-01

    We present Spitzer Infrared Spectrograph spectra of 28 Class I protostars in the Taurus star-forming region. The 5 to 36 micron spectra reveal excess emission from the inner regions of the envelope and accretion disk surrounding these predecessors of low-mass stars, as well as absorption features due to silicates and ices. Together with shorter- and longer-wavelength data from the literature, we construct spectral energy distributions and fit envelope models to 22 protostars of our sample, most of which are well-constrained due to the availability of the IRS spectra. We infer that the envelopes of the Class I objects in our sample cover a wide range in parameter space, particularly in density and centrifugal radius, implying different initial conditions for the collapse of protostellar cores.

  18. Correlation effects on the energy spectra of quantum dot electrons with harmonic model interactions

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The low-lying excitation energy spectra of two, three and five quantum dot electrons with harmonic model interactions in a large magnetic field are calculated by the Hartree-Fock(HF) methods. Correlation effects on the energy level structures are investigated by comparing the HF results with the exact ones. It is found that the pure collective excitations(center-of-mass mode quanta) existing in the exact energy spectra do not appear in the HF energy spectra. The degeneracies of energy levels are also related to the correlation interactions, especially in the energy spectrum of two electrons. In the cases of more than two electrons, as the electron-electron interaction strength is increased the HF energy levels exhibit more complex crossings than the exact ones.

  19. Modeling the Conformation-Specific Infrared Spectra of N-Alkylbenzenes

    Science.gov (United States)

    Tabor, Daniel P.; Sibert, Edwin; Hewett, Daniel M.; Korn, Joseph A.; Zwier, Timothy S.

    2016-06-01

    Conformation-specific UV-IR double resonance spectra are presented for n-alkylbenzenes. With the aid of a local mode Hamiltonian that includes the effects of stretch-bend Fermi coupling, the spectra of ethyl, n-propyl, and n-butylbenzene are assigned to individual conformers. These molecules allow for further development of the work on a first principles method for calculating alkyl stretch spectra. Due to the consistency of the anharmonic couplings from conformer to conformer, construction of the model Hamiltonian for a given conformer only requires a harmonic frequency calculation at the conformer's minimum geometry as an input. The model Hamiltonian can be parameterized with either density functional theory or MP2 electronic structure calculations. The relative strengths and weaknesses of these methods are evaluated, including their predictions of the relative energetics of the conformers. Finally, the IR spectra for conformers that have the alkyl chain bend back and interact with the π cloud of the benzene ring are modeled.

  20. Synthesis, mechanism and NMR spectra of lanthanide complexes with a novel unsymmetrical Schiff base

    Institute of Scientific and Technical Information of China (English)

    姚克敏; 周文; 鲁桂; 沈联芳

    1999-01-01

    Owing to its two unsymmetrical-NH2 groups sited on different terminals, 2, 6-diaminocaproic acid (lysine) was used as a reactant for synthesizing a novel unsymmetrical Schiff base with salicylaldehyde on one side and ovanillin on the other for the first time. It is a new way to synthesize such a special unsymmetrical Schiff base. It is named "hetero bis-Schiff base" for distinguishing it from others. The synthesis method, formation mechanism as well as twelve new lanthanide complexes with the above ligand are reported and discussed herein. They were characterized by elementary analysis, molar conductivity, IR-spectra and especially by 1H and 13C NMR spectra. The results obtained may provide a new promising method for synthesizing similar unsymmetrical Schiff bases and their complexes.

  1. Principal component analysis for the forensic discrimination of black inkjet inks based on the Vis-NIR fibre optics reflection spectra.

    Science.gov (United States)

    Gál, Lukáš; Oravec, Michal; Gemeiner, Pavol; Čeppan, Michal

    2015-12-01

    Nineteen black inkjet inks of six different brands were examined by fibre optics reflection spectroscopy in Visible and Near Infrared Region (Vis-NIR FORS) directly on paper with a view to achieving good resolution between them. These different inks were tested on nineteen different inkjet printers from three brands. Samples were obtained from prints by reflection probe. Processed reflection spectra in the range 500-1000 nm were used as samples in principal component analysis. Variability between spectra of the same ink obtained from different prints, as well as between spectra of square areas and lines was examined. For both spectra obtained from square areas and lines reference, Principal Component Analysis (PCA) models were created. According to these models, the inkjet inks were divided into clusters. PCA method is able to separate inks containing carbon black as main colorant from the other inks using other colorants. Some spectra were recorded from another piece of printer and used as validation samples. Spectra of validation samples were projected onto reference PCA models. According to position of validation samples in score plots it can be concluded that PCA based on Vis-NIR FORS can reliably differentiate inkjet inks which are included in the reference database. The presented method appears to be a suitable tool for forensic examination of questioned documents containing inkjet inks. Inkjet inks spectra were obtained without extraction or cutting sample with possibility to measure out of the laboratory.

  2. Classification of different kinds of pesticide residues on lettuce based on fluorescence spectra and WT-BCC-SVM algorithm

    Science.gov (United States)

    Zhou, Xin; Jun, Sun; Zhang, Bing; Jun, Wu

    2017-07-01

    In order to improve the reliability of the spectrum feature extracted by wavelet transform, a method combining wavelet transform (WT) with bacterial colony chemotaxis algorithm and support vector machine (BCC-SVM) algorithm (WT-BCC-SVM) was proposed in this paper. Besides, we aimed to identify different kinds of pesticide residues on lettuce leaves in a novel and rapid non-destructive way by using fluorescence spectra technology. The fluorescence spectral data of 150 lettuce leaf samples of five different kinds of pesticide residues on the surface of lettuce were obtained using Cary Eclipse fluorescence spectrometer. Standard normalized variable detrending (SNV detrending), Savitzky-Golay coupled with Standard normalized variable detrending (SG-SNV detrending) were used to preprocess the raw spectra, respectively. Bacterial colony chemotaxis combined with support vector machine (BCC-SVM) and support vector machine (SVM) classification models were established based on full spectra (FS) and wavelet transform characteristics (WTC), respectively. Moreover, WTC were selected by WT. The results showed that the accuracy of training set, calibration set and the prediction set of the best optimal classification model (SG-SNV detrending-WT-BCC-SVM) were 100%, 98% and 93.33%, respectively. In addition, the results indicated that it was feasible to use WT-BCC-SVM to establish diagnostic model of different kinds of pesticide residues on lettuce leaves.

  3. Analytical Model of Doppler Spectra of Light Backscattered from Rotating Convex Bodies of Revolution in the Global Cartesian Coordinate System

    Institute of Scientific and Technical Information of China (English)

    GONG Yan-Jun; WU Zhen-Sen; WU Jia-Ji

    2009-01-01

    We present an analytical model of Doppler spectra in backscattering from arbitrary rough convex bodies of revolution rotating around their axes in the global Cartesian coordinate system. This analytical model is applied to analyse Doppler spectra in backscatter from two cones and two cylinders, as well as two ellipsoids of revolution. We numerically analyse the influences of attitude and geometry size of objects on Doppler spectra. The analytical model can give contribution of the surface roughness, attitude and geometry size of convex bodies of revolution to Doppler spectra and may contribute to laser Doppler velocimetry as well as ladar applications.

  4. Modeling Shallow Core-Level Transitions in the Reflectance Spectra of Gallium-Containing Semiconductors

    Science.gov (United States)

    Stoute, Nicholas; Aspnes, David

    2012-02-01

    The electronic structure of covalent materials is typically approached by band theory. However, shallow core level transitions may be better modeled by an atomic-scale approach. We investigate shallow d-core level reflectance spectra in terms of a local atomic-multiplet theory, a novel application of a theory typically used for higher-energy transitions on more ionic type material systems. We examine specifically structure in reflectance spectra of GaP, GaAs, GaSb, GaSe, and GaAs1-xPx due to transitions that originate from Ga3d core levels and occur in the 20 to 25 eV range. We model these spectra as a Ga^+3 closed-shell ion whose transitions are influenced by perturbations on 3d hole-4p electron final states. These are specifically spin-orbit effects on the hole and electron, and a crystal-field effect on the hole, attributed to surrounding bond charges and positive ligand anions. Empirical radial-strength parameters were obtained by least-squares fitting. General trends with respect to anion electronegativity are consistent with expectations. In addition to the spin-orbit interaction, crystal-field effects play a significant role in breaking the degeneracy of the d levels, and consequently are necessary to understand shallow 3d core level spectra.

  5. Theoretical analysis of electronic absorption spectra of vitamin B12 models

    Science.gov (United States)

    Andruniow, Tadeusz; Kozlowski, Pawel M.; Zgierski, Marek Z.

    2001-10-01

    Time-dependent density-functional theory (TD-DFT) is applied to analyze the electronic absorption spectra of vitamin B12. To accomplish this two model systems were considered: CN-[CoIII-corrin]-CN (dicyanocobinamide, DCC) and imidazole-[CoIII-corrin]-CN (cyanocobalamin, ImCC). For both models 30 lowest excited states were calculated together with transition dipole moments. When the results of TD-DFT calculations were directly compared with experiment it was found that the theoretical values systematically overestimate experimental data by approximately 0.5 eV. The uniform adjustment of the calculated transition energies allowed detailed analysis of electronic absorption spectra of vitamin B12 models. All absorption bands in spectral range 2.0-5.0 eV were readily assigned. In particular, TD-DFT calculations were able to explain the origin of the shift of the lowest absorption band caused by replacement of the-CN axial ligand by imidazole.

  6. Extended Statistical Thermal Model and Rapidity Spectra of Hadrons at 200 GeV/A

    CERN Document Server

    Uddin, Saeed; Shabir, Jan; Mir, M Farooq

    2009-01-01

    We use the extended statistical thermal model to describe various hadron rapidity spectra at the highest RHIC energy (200 GeV/A). The model assumes the formation of hot and dense regions moving along the beam axis with increasing rapidities, yFB. It has been earlier shown that this model can explain the net proton flow i.e. p minus pbar, ratio pbar/p and the pion rapidity spectra. In this paper we have attempted to show that in addition to these quantities, this model can also successfully describe the individual rapidity spectra of protons, antiprotons, Kaons, antiKaons, pions, the ratios lambdabar/lambda and cascadebar/cascade. The experimental data set on p, pbar, K, Kbar and Pion provided by BRAHMS collaboration at the highest energy of Relativistic Heavy Ion Collider, sqrt(SNN) = 200 GeV are used. The theoretical results fit quite well with mid-rapidity data (for y < 1) of the lambdabar/lambda and the cascadebar/cascade ratios available (from STAR). We have used single set of model parameters includin...

  7. Building relationships between plant traits and leaf spectra to reduce uncertainty in terrestrial ecosystem models

    Science.gov (United States)

    Lieberman-Cribbin, W.; Rogers, A.; Serbin, S.; Ely, K.

    2015-12-01

    Despite climate projections, there is uncertainty in how terrestrial ecosystems will respond to warming temperatures and increased atmospheric carbon dioxide concentrations. Earth system models are used to determine how ecosystems will respond in the future, but there is considerable variation in how plant traits are represented within these models. A potential approach to reducing uncertainty is the establishment of spectra-trait linkages among plant species. These relationships allow the accurate estimation of biochemical characteristics of plants from their shortwave spectral profiles. Remote sensing approaches can then be implemented to acquire spectral data and estimate plant traits over large spatial and temporal scales. This paper describes a greenhouse experiment conducted at Brookhaven National Laboratory in which spectra-trait relationships were investigated for 8 different plant species. This research was designed to generate a broad gradient in plant traits, using a range of species grown in different sized pots with different soil type. Fertilizer was also applied in different amounts to generate variation in plant C and N status that will be reflected in the traits measured, as well as the spectra observed. Leaves were sampled at different developmental stages to increase variation. Spectra and plant traits were then measured and a partial least-squares regression (PLSR) modeling approach was used to establish spectra-trait relationships. Despite the variability in growing conditions and plant species, our PLSR models could be used to accurately estimate plant traits from spectral signatures, yielding model calibration R2 and root mean square error (RMSE) values, respectively, of 0.85 and 0.30 for percent nitrogen by mass (Nmass%), R2 0.78 and 0.75 for carbon to nitrogen (C:N) ratio, 0.87 and 2.39 for leaf mass area (LMA), and 0.76 R2 and 15.16 for water (H2O) content. This research forms the basis for establishing new and more comprehensive spectra

  8. [Estimating total nitrogen content in wetland vegetation based on measured reflectance spectra].

    Science.gov (United States)

    Liu, Ke; Zhao, Wen-ji; Guo, Xiao-yu; Wang, Yi-hong; Sun, Yong-hua; Miao, Qian

    2012-02-01

    More and more urban wetlands have been supplied with reclaimed water. And monitoring the growth condition of large-area wetland vegetation is playing a very important role in wetland restoration and reconstruction. Recently, remote sensing technology has become an important tool for vegetation growth monitoring. The South Wetland in the Olympic Park, a typical wetland using reused water, was selected as the research area. The leaf reflectance spectra and were acquired for the main wetland plants reed (Phragmites australis) and cattail (Typha angustifolia) with an ASD FieldSpec 3 spectrometer (350 2 500 nm). The total nitrogen (TN) content of leaf samples was determined by Kjeldahl method subsequently. The research established univariate models involving simple ratio spectral index (SR) model and normalized difference spectral index (ND) model, as well as multivariate models including stepwise multiple linear regression (SMLR) model and partial least squares regression (PLSR) model. Moreover, the accuracy of all the models was tested through cross-validated coefficient of determination (R2(CV)) and cross-validated root mean square error (RMSE(CV)). The results showed that (1) comparing different types of wetland plants, the accuracy of all established prediction models using Phragmites australis reflectance spectra was higher than that using Typha angustifolia reflectance spectra. (2) compared with univariate techniques, multivariate regressions improved the estimation of TN concentration in leaves. (3) among the various investigated models, the accuracy of PLSR model was the highest (R2(CV) = 0.80, RMSE(CV) = 0.24). PLSR provided the most useful explorative tool for unraveling the relationship between spectral reflectance and TN consistence of leaves. The result would not only provide a scientific basis for remote sensing retrieval of biochemical variables of wetland vegetation, but also provide a strong scientific basis for the monitoring and management of urban

  9. Modeling structure and spectra of the kindling fluorescent protein asFP595

    Science.gov (United States)

    Collins, Jack R.; Topol, Igor A.; Savitsky, Alexander P.; Nemukhin, Alexander V.

    2011-03-01

    Modern computational approaches based on quantum mechanical methods to characterize structures and optical spectra of biological chromophores in proteins are intensively used to gain knowledge of events occurring upon of their photoexcitation. Primary attention is paid to the species from the family of the green fluorescent protein applied as biomarkers in living cells. We apply quantum chemical approaches for accurate calculations of the structures of the chromophore binding pockets and to estimate spectral bands corresponding to the S0-S1 optical transitions of the intriguing kindling protein asFP595. Its precursor, the chromoprotein asCP from the sea anemony Anemonia sulcata is characterized by distinctive spectral properties: at low light intensities the wild-type protein is weakly fluorescent with the very low quantum yield, however, high intensity irradiation with green light leads to a drastic increase of quantum yield. This phenomenon is now termed "kindling". In simulations, the model system is designed as a molecular cluster constructed on the basis of available crystal structures of the related protein. The equilibrium geometry of the cluster is optimized using density functional theory approximations. The vertical excitation energies corresponding to the S0-S1 transitions are computed by using the semiempirical ZINDO technique. A special attention is paid to evaluate effects of point mutations in the vicinity of the chromophore group. Theoretical data provide important information on the chromophore properties aiming to interpret the results of experimental studies and applications of this fluorescent protein.

  10. [Galaxy spectrum subtraction of a mixed spectrum based on two class PCA eigen-spectra].

    Science.gov (United States)

    Tu, Liang-Ping; Wu, Fu-Chao; Luo, A-Li; Zhao, Yong-Heng

    2010-06-01

    The authors present a new method called two class PCA for decomposing the mixed spectra, namely, for subtracting the host galaxy contamination from each SN spectrum. The authors improved the quality of reconstructed galaxy spectrum and computational efficiency, and these improvements were realized because we used both the PCA eigen spectra of galaxy templates library and SN templates library to model the mixed spectrum. The method includes mainly three steps described as follows. The first step is calculating two class PCA eigen spectra of galaxy templates and SN templates respectively. The second step is determining all reconstructed coefficients by the SVD matrix decomposition or orthogonal transformation. And the third step is computing a reconstructed galaxy spectrum and subtracting it from each mixed spectrum. Experiments show that this method can obtain an accurate decomposition of a mixed synthetic spectrum, and is a method with low time-consumption to get the reliable SN spectrum without galaxy contamination and can be used for spectral analysis of large amount of spectra. The time consumption using our method is much lower than that using chi2-template fitting for a spectrum.

  11. Nebular Spectra of SN 1998bw Revisited: Detailed Study by One and Two Dimensional Models

    CERN Document Server

    Maeda, K; Mazzali, P A; Deng, J

    2006-01-01

    Refined one- and two-dimensional models for the nebular spectra of the hyper-energetic Type Ic supernova (SN) 1998bw, associated with the gamma-ray burst GRB980425, from 125 to 376 days after B-band maximum are presented. One dimensional, spherically symmetric spectrum synthesis calculations show that reproducing features in the observed spectra, i.e., the sharply peaked [OI] 6300\\AA doublet and MgI] 4570\\AA emission, and the broad [FeII] blend around 5200\\AA, requires the existence of a high-density O-rich core expanding at low velocities ($\\lsim 8,000$ km s$^{-1}$) and of Fe-rich material moving faster than the O-rich material. Synthetic spectra at late phases from aspherical (bipolar) explosion models are also computed with a two-dimensional spectrum synthesis code. The above features are naturally explained by the aspherical model if the explosion is viewed from a direction close to the axis of symmetry ($\\sim 30^{\\rm o}$), since the aspherical model yields a high-density O-rich region confined along the ...

  12. Modeling absorption spectra for detection of the combustion products of jet engines by laser remote sensing.

    Science.gov (United States)

    Voitsekhovskaya, Olga K; Kashirskii, Danila E; Egorov, Oleg V; Shefer, Olga V

    2016-05-10

    The absorption spectra of exhaust gases (H2O, CO, CO2, NO, NO2, and SO2) and aerosol (soot and Al2O3) particles were modeled at different temperatures for the first time and suitable spectral ranges were determined for conducting laser remote sensing of the combustion products of jet engines. The calculations were conducted on the basis of experimental concentrations of the substances and the sizes of the aerosol particles. The temperature and geometric parameters of jet engine exhausts were also taken from the literature. The absorption spectra were obtained via the line-by-line method, making use of the spectral line parameters from the authors' own high-temperature databases (for NO2 and SO2 gases) and the HITEMP 2010 database, and taking into account atmospheric transmission. Finally, the theoretical absorption spectra of the exhaust gases were plotted at temperatures of 400, 700, and 1000 K, and the impact of aerosol particles on the total exhaust spectra was estimated in spectral ranges suitable for remote sensing applications.

  13. Irradiation effect on infrared spectra of LiF:OH crystals: Theoretical modeling

    Science.gov (United States)

    Inerbaev, Talgat; Dauletbekova, Alma; Abdrakhmetova, Ainash

    2017-09-01

    First-principles simulations of LiF:OH crystal infrared absorption spectra were performed using density functional calculations with periodic boundary conditions to explain the yet unclear nature of experimentally observed irradiation-induced absorption bands in infrared spectra in frequency range 1900-2200 and 1000-1300 cm-1. To model the irradiation effect, various defect structures were explored. Simulations demonstrated that a new type of defect should be taken into consideration to explain the infrared spectra features. Specific new defect is formed by one fluorine atom displaced from the lattice site into the interstitial position due to irradiation. At the same time, hydrogen atom, produced by of hydroxyl group radiolysis decay, occupies position between fluorine atoms in anionic (Fa) and interstitial (Fi) positions forming covalently bonded negatively charged defect, referred to as F-H-F complex. Asymmetrical stretching oscillation of this defect complex is responsible for infrared absorption band near 2200 cm-1. Features in the infrared spectra observed near 1000 cm-1 originate from two types of vibrations: bending vibrations of proposed new defect complex and oscillations of hydrogen ions in the anionic positions. Defect formed by negatively charged hydrogen ion in interstitial position results infrared absorption band at 1288 cm-1. The experimentally observed decrease of the oscillation frequency near 2200 cm-1 under further irradiation is associated with increase of negative charge value on the proposed defect complex caused by F-centers creation.

  14. Fast forward modeling of Titan's infrared spectra to invert VIMS/Cassini hyperspectral images

    Science.gov (United States)

    Rodriguez, S.; Le Mouélic, Stéphane; Rannou, P.; Combe, J.-P.; Corre, L.L.; Tobie, G.; Barnes, J.W.; Sotin, Christophe; Brown, R.H.; Baines, K.H.; Buratti, B.J.; Clark, R.N.; Nicholson, P.D.

    2009-01-01

    The surface of Titan, the largest icy moon of Saturn, is veiled by a very thick and hazy atmosphere. The Visual and Infrared Mapping Spectrometer onboard the Cassini spacecraft, in orbit around Saturn since July 2004, conduct an intensive survey of Titan with the objective to understand the complex nature of the atmosphere and surface of the mysterious moon and the way they interact. Accurate radiative transfer modeling is necessary to analyze Titan's infrared spectra, but are often very computer resources demanding. As Cassini has gathered hitherto millions of spectra of Titan and will still observe it until at least 2010, we report here on the development of a new rapid, simple and versatile radiative transfer model specially designed to invert VIMS datacubes. ?? 2009 IEEE.

  15. Forward Modeling of Reduced Power Spectra From Three-Dimensional $\\mathbf{k}$-Space

    CERN Document Server

    von Papen, Michael

    2015-01-01

    We present results from a numerical forward model to evaluate one-dimensional reduced power spectral densities (PSD) from arbitrary energy distributions in $\\mathbf{k}$-space. In this model, we can separately calculate the diagonal elements of the spectral tensor for incompressible axisymmetric turbulence with vanishing helicity. Given a critically balanced turbulent cascade with $k_\\|\\sim k_\\perp^\\alpha$ and $\\alpha<1$, we explore the implications on the reduced PSD as a function of frequency. The spectra are obtained under the assumption of Taylor's hypothesis. We further investigate the functional dependence of the spectral index $\\kappa$ on the field-to-flow angle $\\theta$ between plasma flow and background magnetic field from MHD to electron kinetic scales. We show that critically balanced turbulence asymptotically develops toward $\\theta$-independent spectra with a slope corresponding to the perpendicular cascade. This occurs at a transition frequency $f_{2D}(L,\\alpha,\\theta)$, which is analytically ...

  16. Relativistic Accretion Disk Models of High State Black Hole X-ray Binary Spectra

    CERN Document Server

    Davis, S W; Hubeny, I; Turner, N J; Davis, Shane W.; Blaes, Omer M.; Hubeny, Ivan; Turner, Neal J.

    2004-01-01

    We present calculations of non-LTE, relativistic accretion disk models applicable to the high/soft state of black hole X-ray binaries. We include the effects of thermal Comptonization and bound-free and free-free opacities of all abundant ion species. We present spectra calculated for a variety of accretion rates, black hole spin parameters, disk inclinations, and stress prescriptions. We also consider nonzero inner torques on the disk, and explore different vertical dissipation profiles, including some which are motivated by recent radiation MHD simulations of magnetorotational turbulence. Bound-free metal opacity generally produces significantly less spectral hardening than previous models which only considered Compton scattering and free-free opacity. It also tends to keep the effective photosphere near the surface, resulting in spectra which are remarkably independent of the stress prescription and vertical dissipation profile, provided little dissipation occurs above the effective photosphere. We provide...

  17. Quantitative Vapor-phase IR Intensities and DFT Computations to Predict Absolute IR Spectra based on Molecular Structure: I. Alkanes

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Stephen D.; Johnson, Timothy J.; Sharpe, Steven W.; Yavelak, Veronica; Oats, R. P.; Brauer, Carolyn S.

    2013-11-13

    Recently recorded quantitative IR spectra of a variety of gas-phase alkanes are shown to have integrated intensities in both the C-H stretching and C-H bending regions that depend linearly on the molecular size, i.e. the number of C-H bonds. This result is well predicted from CH4 to C15H32 by DFT computations of IR spectra at the B3LYP/6-31+G(d,p) level of DFT theory. A simple model predicting the absolute IR band intensities of alkanes based only on structural formula is proposed: For the C-H stretching band near 2930 cm-1 this is given by (in km/mol): CH¬_str = (34±3)*CH – (41±60) where CH is number of C-H bonds in the alkane. The linearity is explained in terms of coordinated motion of methylene groups rather than the summed intensities of autonomous -CH2- units. The effect of alkyl chain length on the intensity of a C-H bending mode is explored and interpreted in terms of conformer distribution. The relative intensity contribution of a methyl mode compared to the total C-H stretch intensity is shown to be linear in the number of terminal methyl groups in the alkane, and can be used to predict quantitative spectra a priori based on structure alone.

  18. Quantitative vapor-phase IR intensities and DFT computations to predict absolute IR spectra based on molecular structure: I. Alkanes

    Science.gov (United States)

    Williams, Stephen D.; Johnson, Timothy J.; Sharpe, Steven W.; Yavelak, Veronica; Oates, R. P.; Brauer, Carolyn S.

    2013-11-01

    Recently recorded quantitative IR spectra of a variety of gas-phase alkanes are shown to have integrated intensities in both the C3H stretching and C3H bending regions that depend linearly on the molecular size, i.e. the number of C3H bonds. This result is well predicted from CH4 to C15H32 by density functional theory (DFT) computations of IR spectra using Becke's three parameter functional (B3LYP/6-31+G(d,p)). Using the experimental data, a simple model predicting the absolute IR band intensities of alkanes based only on structural formula is proposed: For the C3H stretching band envelope centered near 2930 cm-1 this is given by (km/mol) CH_str=(34±1)×CH-(41±23) where CH is number of C3H bonds in the alkane. The linearity is explained in terms of coordinated motion of methylene groups rather than the summed intensities of autonomous -CH2-units. The effect of alkyl chain length on the intensity of a C3H bending mode is explored and interpreted in terms of conformer distribution. The relative intensity contribution of a methyl mode compared to the total C3H stretch intensity is shown to be linear in the number of methyl groups in the alkane, and can be used to predict quantitative spectra a priori based on structure alone.

  19. Excitation spectra from angular momentum projection of Hartree-Fock states and the configuration-interaction shell-model

    CERN Document Server

    Staker, Joshua T

    2013-01-01

    We make numerical comparison of spectra from angular-momentum projection on Hartree-Fock states with spectra from configuration-interaction nuclear shell-model calculations, all carried out in the same model spaces (in this case the sd, lower pf, and p-sd_5/2 shells) and using the same input Hamiltonians. We find, unsurprisingly, that the low-lying excitation spectra for rotational nuclides are well reproduced, but the spectra for vibrational nuclides, and more generally the complex specta for odd-A and odd-odd nuclides are less well reproduced in detail.

  20. Capturing molecular multimode relaxation processes in excitable gases based on decomposition of acoustic relaxation spectra

    Science.gov (United States)

    Zhu, Ming; Liu, Tingting; Wang, Shu; Zhang, Kesheng

    2017-08-01

    Existing two-frequency reconstructive methods can only capture primary (single) molecular relaxation processes in excitable gases. In this paper, we present a reconstructive method based on the novel decomposition of frequency-dependent acoustic relaxation spectra to capture the entire molecular multimode relaxation process. This decomposition of acoustic relaxation spectra is developed from the frequency-dependent effective specific heat, indicating that a multi-relaxation process is the sum of the interior single-relaxation processes. Based on this decomposition, we can reconstruct the entire multi-relaxation process by capturing the relaxation times and relaxation strengths of N interior single-relaxation processes, using the measurements of acoustic absorption and sound speed at 2N frequencies. Experimental data for the gas mixtures CO2-N2 and CO2-O2 validate our decomposition and reconstruction approach.

  1. Scaling Properties and Asymptotic Spectra of Finite Models of Phase Transitions as They Approach Macroscopic Limits

    Science.gov (United States)

    Rowe, D. J.; Turner, P. S.; Rosensteel, G.

    2004-11-01

    The asymptotic spectra and scaling properties of a mixed-symmetry Hamiltonian, which exhibits a second-order phase transition in its macroscopic limit, are examined for a system of N interacting bosons. A second interacting boson-model Hamiltonian, which exhibits a first-order phase transition, is also considered. The latter shows many parallel characteristics and some notable differences, leaving it open to question as to the nature of its asymptotic critical-point properties.

  2. Photon spectra from final stages of a primordial black hole evaporation in different theoretical models

    CERN Document Server

    Bugaev, Edgar; Petkov, Valery

    2007-01-01

    Possibilities of an experimental search for gamma-ray bursts from primordial black hole (PBH) evaporations in space are reconsidered. It is argued that the corresponding constraints which can be obtained in experiments with cosmic ray detectors strongly depend on theoretical approach used for a description of the PBH evaporation process. Predictions of several theoretical models for gamma-ray spectra from final stages of PBH life (integrated over time) are given.

  3. Fluorescence Spectra of Model Compounds for Light-emitting Alternating Copolymers in Heterogeneous Environments

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In this paper, the fluorescence spectra of model compounds of light-emitting alternating copolymers, M (TPA-PPV) and M (TPA-PAV) (Scheme 1) were studied and the effect of KNO3 on the interaction between model compounds and ionic micelle-water interface was also investigated. It is found that (I) The fluorescence changes of M (TPA-PPV) are related to the state of CTAB and SDS solution. (II) Aggregated state can be formed in M (TPA-PAV) solution at low concentration of CTAB. (III) Higher concentration of KNO3 may affect the interaction between model compounds and ionic micelle-water interface.

  4. Two-component model of strong Langmuir turbulence - Scalings, spectra, and statistics of Langmuir waves

    Science.gov (United States)

    Robinson, P. A.; Newman, D. L.

    1990-01-01

    A simple two-component model of strong turbulence that makes clear predictions for the scalings, spectra, and statistics of Langmuir waves is developed. Scalings of quantities such as energy density, power input, dissipation power wave collapse, and number density of collapsing objects are investigated in detail and found to agree well with model predictions. The nucleation model of wave-packet formation is strongly supported by the results. Nucleation proceeds with energy flowing from background to localized states even in the absence of a driver. Modulational instabilities play little or no role in maintaining the turbulent state when significant density nonuniformities are present.

  5. Displacement spectra and displacement modification factors, based on records from Greece

    OpenAIRE

    Athanassiadou, C. J.; Karakostas, C. Z.; Margaris, B. N.; Kappos, A. J.

    2011-01-01

    Elastic and inelastic displacement spectra (for periods up to 4.0 s) are derived, using a representative sample of acceleration records from Greece, carefully selected based on magnitude, distance and peak ground acceleration criteria, and grouped into three ground type categories according to the Eurocode 8 (EC8) provisions. The modification factor for the elastic design spectrum adopted in EC8 for accounting for damping is verified herein and is found to be satisfactory in the short to medi...

  6. A study of design spectra based on attenuation relationship of ground motion

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    @@In recent years, more and more studies are focused on the performance in seismic design instead of the strength of structures. People have realized that the structure deformation (displacement) can describe the damage more properly and directly than the strength (force). The displacement design spectra need to be constructed within more wide range of the period and the damping for the displacement-based seismic design.

  7. Simulation of submillimetre atmospheric spectra for characterising potential ground-based remote sensing observations

    Science.gov (United States)

    Turner, Emma C.; Withington, Stafford; Newnham, David A.; Wadhams, Peter; Jones, Anna E.; Clancy, Robin

    2016-11-01

    The submillimetre is an understudied region of the Earth's atmospheric electromagnetic spectrum. Prior technological gaps and relatively high opacity due to the prevalence of rotational water vapour lines at these wavelengths have slowed progress from a ground-based remote sensing perspective; however, emerging superconducting detector technologies in the fields of astronomy offer the potential to address key atmospheric science challenges with new instrumental methods. A site study, with a focus on the polar regions, is performed to assess theoretical feasibility by simulating the downwelling (zenith angle = 0°) clear-sky submillimetre spectrum from 30 mm (10 GHz) to 150 µm (2000 GHz) at six locations under annual mean, summer, winter, daytime, night-time and low-humidity conditions. Vertical profiles of temperature, pressure and 28 atmospheric gases are constructed by combining radiosonde, meteorological reanalysis and atmospheric chemistry model data. The sensitivity of the simulated spectra to the choice of water vapour continuum model and spectroscopic line database is explored. For the atmospheric trace species hypobromous acid (HOBr), hydrogen bromide (HBr), perhydroxyl radical (HO2) and nitrous oxide (N2O) the emission lines producing the largest change in brightness temperature are identified. Signal strengths, centre frequencies, bandwidths, estimated minimum integration times and maximum receiver noise temperatures are determined for all cases. HOBr, HBr and HO2 produce brightness temperature peaks in the mK to µK range, whereas the N2O peaks are in the K range. The optimal submillimetre remote sensing lines for the four species are shown to vary significantly between location and scenario, strengthening the case for future hyperspectral instruments that measure over a broad wavelength range. The techniques presented here provide a framework that can be applied to additional species of interest and taken forward to simulate retrievals and guide the

  8. Modeling Soil Organic Carbon at Regional Scale by Combining Multi-Spectral Images with Laboratory Spectra.

    Science.gov (United States)

    Peng, Yi; Xiong, Xiong; Adhikari, Kabindra; Knadel, Maria; Grunwald, Sabine; Greve, Mogens Humlekrog

    2015-01-01

    There is a great challenge in combining soil proximal spectra and remote sensing spectra to improve the accuracy of soil organic carbon (SOC) models. This is primarily because mixing of spectral data from different sources and technologies to improve soil models is still in its infancy. The first objective of this study was to integrate information of SOC derived from visible near-infrared reflectance (Vis-NIR) spectra in the laboratory with remote sensing (RS) images to improve predictions of topsoil SOC in the Skjern river catchment, Denmark. The second objective was to improve SOC prediction results by separately modeling uplands and wetlands. A total of 328 topsoil samples were collected and analyzed for SOC. Satellite Pour l'Observation de la Terre (SPOT5), Landsat Data Continuity Mission (Landsat 8) images, laboratory Vis-NIR and other ancillary environmental data including terrain parameters and soil maps were compiled to predict topsoil SOC using Cubist regression and Bayesian kriging. The results showed that the model developed from RS data, ancillary environmental data and laboratory spectral data yielded a lower root mean square error (RMSE) (2.8%) and higher R2 (0.59) than the model developed from only RS data and ancillary environmental data (RMSE: 3.6%, R2: 0.46). Plant-available water (PAW) was the most important predictor for all the models because of its close relationship with soil organic matter content. Moreover, vegetation indices, such as the Normalized Difference Vegetation Index (NDVI) and Enhanced Vegetation Index (EVI), were very important predictors in SOC spatial models. Furthermore, the 'upland model' was able to more accurately predict SOC compared with the 'upland & wetland model'. However, the separately calibrated 'upland and wetland model' did not improve the prediction accuracy for wetland sites, since it was not possible to adequately discriminate the vegetation in the RS summer images. We conclude that laboratory Vis

  9. Modeling the absorption spectra of Er3+ and Yb3+ in a phosphate glass

    Science.gov (United States)

    Gruber, John B.; Sardar, Dhiraj K.; Zandi, Bahram; Hutchinson, J. Andrew; Trussell, C. Ward

    2003-10-01

    Absorption spectra of Er3+ and Yb3+ ions, codopants in a phosphate glass, are reported at 8 K and at wavelengths between 350 and 1600 nm. Detailed structure appearing in the spectra, associated with individual multiplet states, 2S+1LJ, of Er3+(4f11) and Yb3+(4f13) is interpreted using a ligand-field coordination sphere model to characterize the microscopic environment surrounding the rare earth ions in multiple sites. Inhomogeneous broadening of the spectra is likely due to different configurations of PO4 tetrahedra clustered about a caged rare earth ion in the amorphous host. Similarity between the Er3+ spectrum in the glass and in the spectrum of single-crystal LiErP4O12, where Er3+ occupies sites of C2 symmetry, suggests that an averaged site symmetry of C2 is a reasonable approximation for Er3+ and Yb3+ ions in the phosphate glass. Calculated splitting of multiplet states by the ligand-field cluster model are compared with energy levels derived from the observed absorption peaks and well-defined shoulders. Inhomogeneous broadening of the spectra limit the precision in establishing the energy of the multiplet splittings, but the analysis is useful for modeling studies of the Er:Yb:phosphate glass as an eye-safe laser (1.53 μm). The splitting of the Yb3+(4f13)2FJ states is determined using parameters obtained from the Er3+ set by means of the three-parameter theory. No adjustments were made to the Yb3+ parameters that predict multiplet splittings in reasonable agreement with experimental data.

  10. Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene.

    Science.gov (United States)

    Bender, John S; Coasne, Benoit; Fourkas, John T

    2015-07-23

    Optical Kerr effect (OKE) spectroscopy is a widely used technique for probing the low-frequency, Raman-active dynamics of liquids. Although molecular simulations are an attractive tool for assigning liquid degrees of freedom to OKE spectra, the accurate modeling of the OKE and the motions that contribute to it relies on the use of a realistic and computationally tractable molecular polarizability model. Here we explore how the OKE spectrum of liquid benzene, and the underlying dynamics that determines its shape, are affected by the polarizability model employed. We test a molecular polarizability model that uses a point anisotropic molecular polarizability and three other models that distribute the polarizability over the molecule. The simplest and most computationally efficient distributed polarizability model tested is found to be sufficient for the accurate simulation of the many-body polarizability dynamics of this liquid. We further find that the atomic-to-molecular polarizability transformation approximation [Hu et al. J. Phys. Chem. B 2008, 112, 7837-7849], used in conjunction with this distributed polarizability model, yields OKE spectra whose shapes differ negligibly from those calculated without this approximation, providing a substantial increase in computational efficiency.

  11. VACTIV: A graphical dialog based program for an automatic processing of line and band spectra

    Science.gov (United States)

    Zlokazov, V. B.

    2013-05-01

    The program VACTIV-Visual ACTIV-has been developed for an automatic analysis of spectrum-like distributions, in particular gamma-ray spectra or alpha-spectra and is a standard graphical dialog based Windows XX application, driven by a menu, mouse and keyboard. On the one hand, it was a conversion of an existing Fortran program ACTIV [1] to the DELPHI language; on the other hand, it is a transformation of the sequential syntax of Fortran programming to a new object-oriented style, based on the organization of event interactions. New features implemented in the algorithms of both the versions consisted in the following as peak model both an analytical function and a graphical curve could be used; the peak search algorithm was able to recognize not only Gauss peaks but also peaks with an irregular form; both narrow peaks (2-4 channels) and broad ones (50-100 channels); the regularization technique in the fitting guaranteed a stable solution in the most complicated cases of strongly overlapping or weak peaks. The graphical dialog interface of VACTIV is much more convenient than the batch mode of ACTIV. [1] V.B. Zlokazov, Computer Physics Communications, 28 (1982) 27-37. NEW VERSION PROGRAM SUMMARYProgram Title: VACTIV Catalogue identifier: ABAC_v2_0 Licensing provisions: no Programming language: DELPHI 5-7 Pascal. Computer: IBM PC series. Operating system: Windows XX. RAM: 1 MB Keywords: Nuclear physics, spectrum decomposition, least squares analysis, graphical dialog, object-oriented programming. Classification: 17.6. Catalogue identifier of previous version: ABAC_v1_0 Journal reference of previous version: Comput. Phys. Commun. 28 (1982) 27 Does the new version supersede the previous version?: Yes. Nature of problem: Program VACTIV is intended for precise analysis of arbitrary spectrum-like distributions, e.g. gamma-ray and X-ray spectra and allows the user to carry out the full cycle of automatic processing of such spectra, i.e. calibration, automatic peak search

  12. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.

    Science.gov (United States)

    Murugan, N Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Aidas, Kestutis; Ågren, Hans

    2010-10-28

    We have performed Car-Parrinello mixed quantum mechanics/molecular mechanics (CP-QM/MM) calculations for stilbazolium merocyanine (SM) in polar and nonpolar solvents in order to explore the role of solute molecular geometry, solvation shell structure, and different interaction mechanisms on the absorption spectra and its dependence on solvent polarity. On the basis of the average bond length values and group charge distributions, we find that the SM molecule remains in a neutral quinonoid form in chloroform (a nonpolar solvent) while it transforms to a charge-separated benzenoid form in water (a polar solvent). Based on a quantum mechanical/molecular mechanical response technique, with different MM descriptions for the water environment, absorption spectra were obtained as averages over configurations derived from the CP-QM/MM simulations. We show that for SM in water the solute polarization plays a major role in predictions of the λ(max) and solvatochromic shift and that once this effect is included the contributions from solvent polarization and intermolecular charge transfer become less important. For SM in chloroform and water solvents, we have also performed absorption spectra calculations using a polarizable continuum model in order to address its relative performance compared to the QM/MM response technique. In the case of SM in water, our study supports the notion that, in order to predict accurate absorption spectra and solvatochromic shifts, it is important to use a discrete description of the solvent when it, as in water, is involved in site-specific interaction with the solute molecule. The technique is thus shown to outperform the more conventional polarizable continuum model in predicting the solvatochromic shift.

  13. A Mega-Grid of CMFGEN Model Atmospheres for Rapid Analysis of Stellar Spectra

    Science.gov (United States)

    Zsargo, J.; Arrieta, A.; Fierro, C.; Klapp, J.; Hillier, D. J.; Arias, L.; Mendoza, J.; Georgiev, L. N.

    2017-02-01

    CMFGEN (Hillier & Miller 1998) is a sophisticated and widely-used non-LTE stellar atmosphere code. It models the full spectrum, and has been used to model OB stars, W-R stars, luminous blue variables, and supernovae. However, it requires the user to have substantial knowledge and experience to run it, and even then a complete analysis of a star can be very difficult and time consuming. Computations and modeling with CMFGEN are greatly eased when suitable initial models are available. To expedite modeling, or to run a quick rudimentary analysis of the stellar spectra, we are undertaking a project to create a mega-grid of pre-calculated CMFGEN models which will be available to the general astronomical community via internet. Tools are also being developed to use this database for analysis.

  14. Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

    Directory of Open Access Journals (Sweden)

    K. Beier

    Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

  15. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

    Science.gov (United States)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J; Govind, Niranjan

    2017-09-12

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.

  16. Satisfaction assessment with malleable prosthetic implant of Spectra (AMS) and Genesis (Coloplast) models.

    Science.gov (United States)

    Casabé, A R; Sarotto, N; Gutierrez, C; Bechara, A J

    2016-11-01

    The malleable prosthetic implant is widely accepted among patients and physicians owing to a lower degree of surgical complexity, its rare mechanic failures and lower cost. We have compared the degree of satisfaction with malleable prosthetic implant in 60 patients, 36 with Spectra (AMS) and 24 with Genesis (Coloplast). For assessment purposes, we implemented the Erectile Dysfunction Inventory of Treatment Satisfaction (EDITS) satisfaction questionnaire adapted for penile prosthetic implants. The mean age and follow-up was 61.7 years (31-82) and 19.9 months (1-61), respectively. Mean EDITS scores did not indicate superiority of one implant over the other, overall satisfaction index being 77.1% and 75.6% for Genesis and Spectra prosthesis, respectively (P=0.4970). Our results revealed that these two models of malleable prostheses present a high level of satisfaction and confirm that the malleable prosthetic implant is an excellent option to treat patients with ED refractory to medical treatment.

  17. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J.; Govind, Niranjan

    2017-09-01

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV-visible spectra of medium-sized systems like P3B2, f-coronene, and in addition much larger systems like ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and indeed often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. While demonstrated here for INDO/S in particular, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock (HF) Hamiltonians in general.

  18. Modelling high-resolution spatially-resolved Supernova Remnant spectra with the Sardinia Radio Telescope

    CERN Document Server

    Loru, Sara; Egron, Elise; Iacolina, Noemi; Righini, Simona; Marongiu, Marco; Mulas, Sara; Murtas, Giulia; Simeone, Davide; Pilia, Maura; Bachetti, Matteo; Trois, Alessio; Ricci, Roberto; Melis, Andrea; Concu, Raimondo

    2016-01-01

    Supernova Remnants (SNRs) exhibit spectra featured by synchrotron radio emission arising from the relativistic electrons, and high-energy emission from both leptonic (Bremsstrahlung and Inverse Compton) and hadronic processes (${\\pi}^0$ mesons decay) which are a direct signature of cosmic rays acceleration. Thanks to radio single-dish imaging observations obtained in three frequency bands (1.6, 7, 22 GHz) with the Sardinia Radio Telescope (www.srt.inaf.it), we can model different SNR regions separately. Indeed, in order to disentangle interesting and peculiar hadron contributions in the high-energy spectra (gamma-ray band) and better constrain SNRs as cosmic rays emitters, it is crucial to fully constrain lepton contributions first through radio-observed parameters. In particular, the Bremsstrahlung and Inverse Compton bumps observed in gamma-rays are bounded to synchrotron spectral slope and cut-off in the radio domain. Since these parameters vary for different SNR regions and electron populations, spatially...

  19. Study on EPR Spectra of Three Gadolinium Complexes With Noncyclic Polyether Schiff Bases

    Institute of Scientific and Technical Information of China (English)

    陈德余; 姚克敏; 封子先; 蔡乐真; 周佩芬; 薛祺

    1994-01-01

    The EPR spectra of three new gadolinium complexes with noncyclic polyether Schiff bases in powder and those of these complexes in organic solvents were investigated at different temperatures. It was observed that EPR spectra of nine and four peaks of Gd(Ⅲ) complexes in polycrystalline powder and freezing samples appeared at low temperature respectively for the first time. The interpretations of these results obtained on the basis of spin Hamiltonian of s = 7/2 system are satisfactory. The correlations of EPR feature between crystal-field strength in complexes and local symmetry around Gd3+ ions were revealed. The crystal-field parameters b20 and the asymmetry parameters λ’ of complexes were estimated. A series of interesting regularity and new results were obtained.

  20. An MS-DOS-based program for analyzing plutonium gamma-ray spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ruhter, W.D.; Buckley, W.M.

    1989-09-07

    A plutonium gamma-ray analysis system that operates on MS-DOS-based computers has been developed for the International Atomic Energy Agency (IAEA) to perform in-field analysis of plutonium gamma-ray spectra for plutonium isotopics. The program titled IAEAPU consists of three separate applications: a data-transfer application for transferring spectral data from a CICERO multichannel analyzer to a binary data file, a data-analysis application to analyze plutonium gamma-ray spectra, for plutonium isotopic ratios and weight percents of total plutonium, and a data-quality assurance application to check spectral data for proper data-acquisition setup and performance. Volume 3 contains the software listings for these applications.

  1. A simple model for 1/f spectra in heart rate variability

    Science.gov (United States)

    Gleeson, James P.; Stefanovska, Aneta

    2007-06-01

    Heart rate variability (HRV) measures cycle-to-cycle correlations in the instantaneous oscillation period of the heart. In this paper it is shown that a simple model process, consisting of a sum of uncoupled sinusoidal oscillators with slightly different frequencies, has a HRV spectrum with a 1/f scaling over a range of frequencies. This implies that the appearance of 1/f HRV spectra in experiments should not be considered evidence of oscillator coupling or other more complex dynamics. The origin of the 1/f scaling in the model is examined analytically, and its dependence upon the sampling of low-amplitude fluctuations of the process is highlighted.

  2. Semiempirical models in theory of intensities of rotation—vibration spectra of polyatomic molecules

    Science.gov (United States)

    Berezin, V. I.; El'kin, M. D.

    1992-10-01

    Two fundamental models in the theory of intensities of rotation—vibration spectra of polyatomic molecules are considered: a valence-optical scheme (Volkenstein—Elyashevitch—Stepanov scheme) and the Mayants—Averbukh method. The mathematics of the tensor analysis are proposed for the reception of the calculated formulae of overtonic spectroscopy in the limit of the debated models. It is shown that the difference in these formulae is conditioned by the form of the system of curvilinear coordinates, which are used to describe the different kinds of molecular motion.

  3. A complete assignment of the vibrational spectra of sucrose in aqueous medium based on the SQM methodology and SCRF calculations.

    Science.gov (United States)

    Brizuela, Alicia Beatriz; Castillo, María Victoria; Raschi, Ana Beatriz; Davies, Lilian; Romano, Elida; Brandán, Silvia Antonia

    2014-03-31

    In the present study, a complete assignment of the vibrational spectra of sucrose in aqueous medium was performed combining Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology with self-consistent reaction field (SCRF) calculations. Aqueous saturated solutions of sucrose and solutions at different molar concentrations of sucrose in water were completely characterized by infrared, HATR, and Raman spectroscopies. In accordance with reported data of the literature for sucrose, the theoretical structures of sucrose penta and sucrose dihydrate were also optimized in gas and aqueous solution phases by using the density functional theory (DFT) calculations. The solvent effects for the three studied species were analyzed using the solvation PCM/SMD model and, then, their corresponding solvation energies were predicted. The presence of pure water, sucrose penta-hydrate, and sucrose dihydrate was confirmed by using theoretical calculations based on the hybrid B3LYP/6-31G(∗) method and the experimental vibrational spectra. The existence of both sucrose hydrate complexes in aqueous solution is evidenced in the IR and HATR spectra by means of the characteristic bands at 3388, 3337, 3132, 1648, 1375, 1241, 1163, 1141, 1001, 870, 851, 732, and 668cm(-1) while in the Raman spectrum, the groups of bands in the regions 3159-3053cm(-1), 2980, 2954, and 1749-1496cm(-1) characterize the vibration modes of those complexes. The inter and intra-molecular H bond formations in aqueous solution were studied by Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation.

  4. Measurement of characteristic to total spectrum ratio of tungsten X-ray spectra for the validation of the modified Tbc model

    Energy Technology Data Exchange (ETDEWEB)

    Lopez G, A. H.; Costa, P. R. [University of Sao Paulo, Institute of Physics, Laboratory of Radiation Dosimetry and Medical Physics, Matao Street, alley R, 187, 66318 Sao Paulo (Brazil); Tomal, A., E-mail: ahlopezg@usp.br [Universidade Federal de Goias, Physics Institute, Campus Samambaia, 131 Goiania, Goias (Brazil)

    2014-08-15

    Primary X-ray spectra were measured in the range of 80 to 150 kV in order to validate a computer program based on a semiempirical model for X-ray spectra evaluation(tbc and mod). The ratio between the characteristic lines and total spectrum was considered for comparing the simulated results and experimental data. The raw spectra measured by the Cd Te detector were corrected by the detector efficiency, Compton effects and characteristic Cd and Te X-rays escape peaks, using a software specifically developed. The software Origin 8.5.1 was used to calculate the spectra and characteristic peaks areas. The obtained result shows that the experimental spectra have higher effective energy than the simulated spectra computed with tbc and mod software. The behavior of the ratio between the characteristic lines and total spectrum for simulated data presents discrepancy with the experimental result. Computed results are in good agreement with theoretical data published by Green, for spectra obtained with 3.04 mm of additional aluminum filtration. The difference of characteristic to total spectrum ratio between experimental and simulated data increases with the tube voltage. (Author)

  5. Singular value decomposition with self-modeling applied to determine bacteriorhodopsin intermediate spectra: analysis of simulated data.

    Science.gov (United States)

    Zimányi, L; Kulcsár, A; Lanyi, J K; Sears, D F; Saltiel, J

    1999-04-13

    An a priori model-independent method for the determination of accurate spectra of photocycle intermediates is developed. The method, singular value decomposition with self-modeling (SVD-SM), is tested on simulated difference spectra designed to mimic the photocycle of the Asp-96 --> Asn mutant of bacteriorhodopsin. Stoichiometric constraints, valid until the onset of the recovery of bleached bacteriorhodopsin at the end of the photocycle, guide the self-modeling procedure. The difference spectra of the intermediates are determined in eigenvector space by confining the search for their coordinates to a stoichiometric plane. In the absence of random noise, SVD-SM recovers the intermediate spectra and their time evolution nearly exactly. The recovery of input spectra and kinetics is excellent although somewhat less exact when realistic random noise is included in the input spectra. The difference between recovered and input kinetics is now visually discernible, but the same reaction scheme with nearly identical rate constants to those assumed in the simulation fits the output kinetics well. SVD-SM relegates the selection of a photocycle model to the late stage of the analysis. It thus avoids derivation of erroneous model-specific spectra that result from global model-fitting approaches that assume a model at the outset.

  6. [Analyzing moiré pattern spectra based on the mutual transform between signals' waveform in time domain and their spectra in frequency space].

    Science.gov (United States)

    Sun, Tao; Song, Yi-Zhong

    2013-11-01

    The mutual evolving processes of signals' waveforms and their spectra were numerically analyzed in time and frequency domains. The purpose was to research the essential relation between the signals' waveforms and their spectra. Then, the mutual transform principle was applied to analyze moiré pattern spectra, acquiring phase distribution information of the pattern. The rectangular window function was used to simulate the mutual transform between the impulse signal and direct-current waveform. Many rectangular window signals with deferent widths were obtained by changing the window width The unit impulse signal was obtained by changing the width down to zero, and the direct-current waveform obtained by changing the width up to +infinity. For smart, quick, and easy implementation of discrete Fourier transforms to rectangular pulses and obtain signals' spectra, a simple FFT system was worked out. With its calculating, the mutual evolving processes of signals' waveforms and their spectra were tracked deeply. All signals here were transformed with it. As the result, first, the spectra of rectangular window signals were in the form of sampling function [Sa(x) = sin(x)/x]. Second, with the change in the window's width, the waveform of Sa(x) changed. Third, when the width decreased, the waveform of Sa(x) extended, and vibrated more slowly. It changed into direct-current waveform when the width decreased to zero. Last, when the width increased, the waveform of Sa(x) shranked, and vibrated faster. It changed into impulse waveform when the width increased to +infinity. Signals' waveforms were in mutual transforms between the time and frequency domain. The transforming essence was considered as that the frequency component principle in Fourier series theory is reflected in the frequency domain. According to the principle of mutual transforms between signals' waveforms and their spectra, the first order spectrum of the moiré pattern was extracted out and normalized to a

  7. [Research on error reduction of path change of liquid samples based on near infrared trans-reflective spectra measurement].

    Science.gov (United States)

    Wang, Ya-Hong; Dong, Da-Ming; Zhou, Ping; Zheng, Wen-Gang; Ye, Song; Wang, Wen-Zhong

    2014-10-01

    Based on sucrose solution as the research object, this paper measured the trans-reflective spectrum of sucrose solution of different concentration by the technique of near infrared spectrum in three optical path (4, 5, 6 mm). Five kinds of pretreatment method (vector normalization, baseline offset correction, multiplicative scatter correction, standard normal variate transformation, a derivative) were used to eliminate the influence of the optical path difference, and to establish model of the calibration set in combination with the PLS (Partial Least Squares)method. Five kinds of pretreatment method could restrain the inter ference of light path in varying degrees. Compared with the PLS model of original spectra, the model of multiple scattering correction combined with PLS method is the optimal model. The results of quantitative analysis of original spectra: the number of principal component PC= 6, the determination coefficient R2 = 0.891 278, the determination coefficient of cross validation R2CV = 0.888 374, root mean square error of calibration RMSEC = 1.704%, root mean square error of cross validation RMSECV = 1.827%; The results of quantitative analysis of spectra after MSC pretreatment: the number of principal component PC = 3, the determination coefficient R2 = 0.987 535, the determination coefficient of cross validation R2CV = 0.983 343, root mean square er- ror of calibration RMSEC = 0.89%, root mean square error of cross validation RMSECV = 1.05%. The correlation coefficient of the prediction set is as much as 0.976 22. root mean square error of prediction is 0.01, lesser than 0.014 36. The results show that the MSC can eliminate the influence of optical path difference, improve the prediction precision and improve the stability.

  8. X-ray bursting neutron star atmosphere models: spectra and color corrections

    CERN Document Server

    Suleimanov, V; Werner, K

    2010-01-01

    X-ray bursting neutron stars in low mass X-ray binaries constitute an appropriate source class to constrain masses and radii of neutron stars, but a sufficiently extended set of corresponding model atmospheres is necessary for these investigations. We computed such a set of model atmospheres and emergent spectra in a plane-parallel, hydrostatic, and LTE approximation with Compton scattering taken into account. The models were calculated for six different chemical compositions: pure hydrogen and pure helium atmospheres, and atmospheres with solar mix of hydrogen and helium, and various heavy element abundances Z = 1, 0.3, 0.1, and 0.01 Z_sun. For each chemical composition the models are computed for three values of surface gravity, log g =14.0, 14.3, and 14.6, and for 20 values of the luminosity in units of the Eddington luminosity, L/L_Edd, in the range 0.001--0.98. The emergent spectra of all models are redshifted and fitted by a diluted blackbody in the RXTE/PCA 3--20 keV energy band, and corresponding valu...

  9. Accurate halo-model matter power spectra with dark energy, massive neutrinos and modified gravitational forces

    CERN Document Server

    Mead, Alexander; Lombriser, Lucas; Peacock, John; Steele, Olivia; Winther, Hans

    2016-01-01

    We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead (2015b). We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo model method can predict the non-linear matter power spectrum measured from simulations of parameterised $w(a)$ dark energy models at the few per cent level for $k0.5\\,h\\mathrm{Mpc}^{-1}$. An updated version of our publicly available HMcode can be found at https://github.com/alexander-mead/HMcode

  10. Accurate halo-model matter power spectra with dark energy, massive neutrinos and modified gravitational forces

    Science.gov (United States)

    Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.

    2016-06-01

    We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.

  11. Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

    Science.gov (United States)

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-01-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

  12. X-ray reflected spectra from accretion disk models.II. Diagnostic tools for X-ray observations

    CERN Document Server

    Garcia, J; Mushotzky, R F

    2011-01-01

    We present a comprehensive study of the emission spectra from accreting sources. We use our new reflection code to compute the reflected spectra from an accretion disk illuminated by X-rays. This set of models covers different values of ionization parameter, solar iron abundance and photon index for the illuminating spectrum. These models also include the most complete and recent atomic data for the inner-shell of the iron and oxygen isonuclear sequences. We concentrate our analysis to the 2-10 keV energy region, and in particular to the iron K-shell emission lines. We show the dependency of the equivalent width (EW) of the Fe K$\\alpha$ with the ionization parameter. The maximum value of the EW is $\\sim 800$ eV for models with log $\\xi\\sim 1.5$, and decreases monotonically as $\\xi$ increases. For lower values of $\\xi$ the Fe K$\\alpha$ EW decreases to a minimum near log $\\xi\\sim 0.8$. We produce simulated CCD observations based on our reflection models. For low ionized, reflection dominated cases, the 2-10 keV...

  13. Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base

    Institute of Scientific and Technical Information of China (English)

    SUN,Gang(孙刚); QIU,Yong-Qing(仇永清); SUN,Hai-Zhu(孙海珠); SU,Zhong-Min(苏忠民); FENG,Jing-Dong(冯静东); ZHU,Yu-Lan(朱玉兰)

    2004-01-01

    The structures of barbituric acid derivatives substituted with Schiff base were optimized using ab initio HF method at 6-31G basis set.Based on the optimized structures,the electronic spectra were obtained by INDO/CI method.The second-order nonlinear optical (NLO) coefficients βu were calculated according to the sum-over-states (SOS) formula.In addition,the effect of conjugation on electronic spectra and second-order NLO coefficients was investigated.The influence of exchange between C and N atoms as well as the substituted effect on the barbituric acid was discussed.It was indicated that the exchange between C and N atoms on Schiff base is important for enhancing the NLO coefficient of the whole molecule with donor and acceptor (D-A).Meanwhile significant changes in electron donation and acception were observed as substituents changes positions.Among the designed models,molecule 1b has maximal βμ value of 124.65 × 10-30 esu.About molecule 1b,barbituric acid is considered as an accepted electronic group and the position of N atom on Schiff base is close to it.

  14. Comparison of BT Settl Model Spectra in NIR to Brown Dwarfs and Massive Exoplanets

    Science.gov (United States)

    Popinchalk, Mark; Buzard, Cam; Alam, Munazza; Camnasio, Sara; Cruz, Kelle L.; Faherty, Jacqueline K.; Rice, Emily L.

    2017-01-01

    Brown dwarfs and giant exoplanets are difficult to observe, which hampers our understanding of their properties. Model spectra, such as the BT Settl model grid, can provide an opportunity to augment and validate our understanding of these faint objects by serving to contrast and complement our analysis of their observed spectra. We present work from an upcoming paper that leverages this opportunity. The near infrared (NIR) wavelength region is favorable for analysis of low mass brown dwarfs and high mass gaseous companions, in particular the K band (1.97 - 2.40 µm) due to its relatively high resolution and high signal-to-noise ratio wavelength range for spectra of planetary companions. We present a method to analyze two regions of the K band spectral structure (2.03 - 2.10 µm and 2.215 - 2.290 µm), and apply it to a sample of objects with field gravity, low gravity, and planetary mass as well as the BT Settl model grid for a similar range of effective temperatures and surface gravities. A correlation between spectral structure and effective temperature is found for the shorter wavelength region and there is evidence of gravity dependence for the longer wavelength range. This work suggests that the K band has the potential to be an indicator for brown dwarf and exoplanet surface gravity and effective temperature. We also present preliminary analysis from another upcoming paper. We examine equivalent widths of K I absorption lines at 1.1693 µm, 1.1773 µm, 1.2436 µm and 1.2525 µm in a selection of L dwarfs to explore their physical properties by comparing them to equivalent measurements in the BT Settl model grid.

  15. Simple stellar population modelling of low S/N galaxy spectra and quasar host galaxy applications

    Science.gov (United States)

    Mosby, G.; Tremonti, C. A.; Hooper, E. J.; Wolf, M. J.; Sheinis, A. I.; Richards, J. W.

    2015-02-01

    To study the effect of supermassive black holes (SMBHs) on their host galaxies it is important to study the hosts when the SMBH is near its peak activity. A method to investigate the host galaxies of high luminosity quasars is to obtain optical spectra at positions offset from the nucleus where the relative contribution of the quasar and host is comparable. However, at these extended radii the galaxy surface brightness is often low (20-22 mag arcsec-2) and the resulting spectrum might have such low signal-to-noise ratio (S/N) that it hinders analysis with standard stellar population modelling techniques. To address this problem, we have developed a method that can recover galaxy star formation histories (SFHs) from rest-frame optical spectra with S/N ˜ 5 Å-1. This method uses the statistical technique diffusion k-means to tailor the stellar population modelling basis set. Our diffusion k-means minimal basis set, composed of four broad age bins, is successful in recovering a range of galaxy SFHs. Additionally, using an analytic prescription for seeing conditions, we are able to simultaneously model scattered quasar light and the SFH of quasar host galaxies (QHGs). We use synthetic data to compare results of our novel method with previous techniques. We also present the modelling results on a previously published QHG and show that galaxy properties recovered from a diffusion k-means basis set are less sensitive to noise added to this QHG spectrum. Our new method has a clear advantage in recovering information from QHGs and could also be applied to the analysis of other low S/N galaxy spectra such as those typically obtained for high redshift objects or integral field spectroscopic surveys.

  16. Electro-holography display using computer generated hologram of 3D objects based on projection spectra

    Science.gov (United States)

    Huang, Sujuan; Wang, Duocheng; He, Chao

    2012-11-01

    A new method of synthesizing computer-generated hologram of three-dimensional (3D) objects is proposed from their projection images. A series of projection images of 3D objects are recorded with one-dimensional azimuth scanning. According to the principles of paraboloid of revolution in 3D Fourier space and 3D central slice theorem, spectra information of 3D objects can be gathered from their projection images. Considering quantization error of horizontal and vertical directions, the spectrum information from each projection image is efficiently extracted in double circle and four circles shape, to enhance the utilization of projection spectra. Then spectra information of 3D objects from all projection images is encoded into computer-generated hologram based on Fourier transform using conjugate-symmetric extension. The hologram includes 3D information of objects. Experimental results for numerical reconstruction of the CGH at different distance validate the proposed methods and show its good performance. Electro-holographic reconstruction can be realized by using an electronic addressing reflective liquid-crystal display (LCD) spatial light modulator. The CGH from the computer is loaded onto the LCD. By illuminating a reference light from a laser source to the LCD, the amplitude and phase information included in the CGH will be reconstructed due to the diffraction of the light modulated by the LCD.

  17. Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irreducible tensor form

    CERN Document Server

    Nikitin, Andrei; Champion, Jean Paul; Tyuterev, Vladimir

    2012-01-01

    The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possibilities for spectra calculations and modeling by getting rid of several previous limitations particularly for the size of polyads and the number of tensors involved. It allows dealing with overlapping polyads and includes more efficient and faster algorithms for the calculation of coefficients related to molecular symmetry ...

  18. Characterization of Ring Wave Spectra for Natural Rain: Measurements and Model for Remote Sensing Applications

    Science.gov (United States)

    Bliven, L.; Sobieski, P.; Craeye, C.

    1998-01-01

    Ring waves generated by natural rains from 1 to 100 mm/hr were measured in a small tank located in a field. Time series were obtained: (a) from a wire capacitance probe that measured surface elevation, (b) from an optical gauge that measured rain rates R, (c) from an anemometer that measured wind speeds and (d) from a 13.5 GHz scatterometer (w polarization, and 30 degree incidence angle). Ring wave frequency spectra are computed from the surface elevation data for each minute of rain. All the spectra have a similar shape, with a maximum near 5 Hz, and with a more rapid decay towards higher frequencies than towards lower frequencies. A log-Gaussian spectral model provides a useful representation of these data and analysis of the model coefficients shows that the peak frequency and bandwidth are approximately constant, but the magnitude increases as R increases, Additionally, the normalized radar cross section from the scatterometer varies approximately linearly with the spectral line corresponding to the Bragg-wavelength, so together the log-Gaussian ring wave model and the Bragg scattering theory should be useful for a broad range of applications. These findings can be used to help interpret remote sensing data during rain events and to guide model development for radar scattering from rain roughened seas.

  19. Testing Dissipative Magnetosphere Model Light Curves and Spectra with Fermi Pulsars

    Science.gov (United States)

    Brambilla, Gabriele; Kalapotharakos, Constantinos; Harding, Alice K.; Kazanas, Demosthenes

    2015-01-01

    We explore the emission properties of a dissipative pulsar magnetosphere model introduced by Kalapotharakos et al. comparing its high-energy light curves and spectra, due to curvature radiation, with data collected by the Fermi LAT. The magnetosphere structure is assumed to be near the force-free solution. The accelerating electric field, inside the light cylinder (LC), is assumed to be negligible, while outside the LC it rescales with a finite conductivity (sigma). In our approach we calculate the corresponding high-energy emission by integrating the trajectories of test particles that originate from the stellar surface, taking into account both the accelerating electric field components and the radiation reaction forces. First, we explore the parameter space assuming different value sets for the stellar magnetic field, stellar period, and conductivity. We show that the general properties of the model are in a good agreement with observed emission characteristics of young gamma-ray pulsars, including features of the phase-resolved spectra. Second, we find model parameters that fit each pulsar belonging to a group of eight bright pulsars that have a published phase-resolved spectrum. The sigma values that best describe each of the pulsars in this group show an increase with the spin-down rate (E? ) and a decrease with the pulsar age, expected if pair cascades are providing the magnetospheric conductivity. Finally, we explore the limits of our analysis and suggest future directions for improving such models.

  20. Fast modelling of spectra and stopping-power ratios using differentiated fluence pencil kernels.

    Science.gov (United States)

    Eklund, Karin; Ahnesjö, Anders

    2008-08-21

    Modern radiotherapy steadily utilizes more of the available degrees of freedom provided by radiotherapy equipment, raising the need for the dosimetric methods to deliver reliable measurements for situations where the spectral properties of the radiation field may also vary. A kernel-based superposition method is presented for which the spectra from any field modulation can be instantly calculated, thus facilitating the determination of dosimetric quantities at arbitrary locations. A database of fluence pencil kernels describing the fluence resulting from point monodirectional monoenergetic beams incident onto a water phantom has been calculated with the PENELOPE-2005 Monte Carlo package. Spectra calculated by means of the kernels are presented for various 6 MV fields. The spectra have been used to investigate depth and lateral variations of water-to-air stopping-power ratios. Results show that the stopping-power ratio decreases with depth, and that this effect is more pronounced for small fields. These variations are clearly connected to spectral variations. For a 10 x 10 cm(2) field, the difference between the stopping-power ratio at 2.5 cm depth and 30 cm depth is less than 0.3% while for a 0.3 x 0.3 cm(2) field this difference is 0.7%. Ratios outside the field were found to be sensitive to the collimator leakage spectral variations.

  1. Modeling astronomically observed interstellar infrared spectra by ionized carbon pentagon-hexagon molecules (c9h7) n+

    CERN Document Server

    Ota, Norio

    2015-01-01

    Modeling a promising carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7) n+ were calculated based on density functional theory (DFT). In a previous study, it was found that void induced coronene C23H12++ could reproduce observed spectra from 3 to 15 micron, which has carbon two pentagons connected with five hexagons. In this paper, we tried to test the simplest model, that is, one pentagon connected with one hexagon, which is indene like molecule (C9H7) n+ (n=0 to 4). DFT based harmonic frequency analysis resulted that observed spectrum could be almost reproduced by a suitable sum of ionized C9H7n+ molecules. Typical example is C9H7++. Calculated peaks were 3.2, 7.4, 7.6, 8.4, and 12.7 micron, whereas observed one 3.3, 7.6, 7.8, 8.6 and 12.7 micron. By a combination of different degree of ionized molecules, we can expect to reproduce total spectrum. For a comparison, hexagon-hexagon molecule naphthalene (C10H8) n+ was studied. Unfortu...

  2. Inequality spectra

    Science.gov (United States)

    Eliazar, Iddo

    2017-03-01

    Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

  3. Modelling High Resolution Absorption Spectra with ExoMolLine Lists: NH3and CH4

    DEFF Research Database (Denmark)

    Barton, E. J.; Yurchenko, S. N.; Tennyson, J.;

    The conditions, chemical reactions and gas mixing in industrial progresses involving gasification or combustion can be monitored by in situ measurement of gas temperature and gas composition. This can be done spectroscopically, though the result is highly dependent on the quality of reference data...... [1]. For this reason, a smart collaboration has been established between Optical Diagnostics Group at DTU and ExoMol, to combine high resolution spectra measured at elevated temperatures and empirically tuned ab initio methods to produce suitable molecular line lists for modelling molecules...

  4. Linear power spectra in cold+hot dark matter models analytical approximations and applications

    CERN Document Server

    Ma Chung Pei

    1996-01-01

    This paper presents simple analytic approximations to the linear power spectra, linear growth rates, and rms mass fluctuations for both components in a family of cold+hot dark matter (CDM+HDM) models that are of current cosmological interest. The formulas are valid for a wide range of wavenumber, neutrino fraction, redshift, and Hubble constant: k\\lo 10\\,h Mpc^{-1}, 0.05\\lo \\onu\\lo 0.3, 0\\le z\\lo 15, and 0.5\\lo h \\lo 0.8. A new, redshift-dependent shape parameter \\Gamma_\

  5. Bayesian inference of x-ray diffraction spectra from warm dense matter with the one-component-plasma model

    Science.gov (United States)

    Clérouin, Jean; Desbiens, Nicolas; Dubois, Vincent; Arnault, Philippe

    2016-12-01

    We show that the Bayesian inference of recently measured x-ray diffraction spectra from laser-shocked aluminum [L. B. Fletcher et al., Nat. Photon. 9, 274 (2015), 10.1038/nphoton.2015.41] with the one-component-plasma (OCP) model performs remarkably well at estimating the ionic density and temperature. This statistical approach requires many evaluations of the OCP static structure factor, which were done using a recently derived analytic fit. The atomic form factor is approximated by an exponential function in the diffraction window of the first peak. The electronic temperature is then estimated from a comparison of this approximated form factor with the electronic structure of an average atom model. Out-of-equilibrium states, with electrons hotter than ions, are diagnosed for the spectra obtained early after the pump, whereas at a late time delay the plasma is at thermal equilibrium. Apart from the present findings, this OCP-based modeling of warm dense matter has an important role to play in the interpretation of x-ray Thomson scattering measurements currently performed at large laser facilities.

  6. Attribute reduction based on background knowledge and its application in classification of astronomical spectra data

    Institute of Scientific and Technical Information of China (English)

    Zhang Jifu; Li Yinhua; Zhang Sulan

    2007-01-01

    To improve the efficiency of the attribute reduction,we present an attribute reduction algorithm based on background knowledge and information entropy by making use of background knowledge from research fields.Under the condition of known background knowledge,the algorithm Can not only greatly improve the efficiency of attribute reduction,but also avoid the defection of information entropy partial to attribute with much value.The experimental result verifies that the algorithm is effective.In the end,the algorithm produces better results when applied in the classification of the star spectra data.

  7. Excitation spectra of Ag3-DNA bases complexes: A benchmark study

    Science.gov (United States)

    Maksimov, D. A.; Pomogaev, V. A.; Kononov, A. I.

    2017-04-01

    Assessment of different ab initio and TDDFT methods was studied for calculation of the excitation energies of the complexes of pyrimidine bases with positively charged Ag3+ clusters. Performance of CIS, CIS(D), CC2, ADC(2), MP2, and TDDFT techniques with the use of different hybrid-GGA and meta-hybrid-GGA functionals and basis sets is studied. We found that M06-2X functional shows good accuracy in comparison with the ADC(2) ab initio method and that the geometry optimization approach can strongly affect the excitation spectra of the complexes. Our results may have important implications for further studies of ligand-stabilized silver nanoclusters.

  8. Effect of neurotoxin DSP4 on EEG power spectra in the rat acute model of epilepsy.

    Science.gov (United States)

    Culić, M; Saponjić, J; Janković, B; Udović, S; Popović, S; Rakić, L

    1995-08-18

    The effect of the adrenergic neurotoxin N-(chloroethyl)-N-ethyl-2-bromobenzylamine (DSP4) on electroencephalographic (EEG) activity was studied in the model of epilepsy induced by systemic application of penicillin (1,000,000 IU/kg, i.p). DSP4 (50 mg/kg, i.p.) was administrated to male Wistar rats, while the control animals were rats from the same litters. EEG activity was recorded in acute and chronic experiments 3 or 4 weeks after DSP4 treatment, before and after penicillin administration. Occasional locus coeruleus (LC) stimulation served as an electrophysiological test of DSP4 toxic effect. EEG power spectra in DSP4 treated animals showed a tendency to be greater in lower frequency bands than in controls before penicillin administration; there was almost no effect of electrical LC stimulation, regardless on penicillin treatment. In the model of epilepsy, the mean total EEG power spectra were greater in the period of 135-330 min after penicillin administration, as well as during 345-540 min, in DSP4 treated animals as compared to the controls. It seems that neurotoxin DSP4 is an optimal tool for studying the removal of LC influence in the acute model of epilepsy. It is also suggested that norepinephrine (NE) may have a modulatory role in the systemic penicillin epilepsy.

  9. Contributions from Goldstone-boson-exchange to baryon spectra in the MIT Bag Model

    CERN Document Server

    He, D H; Li, X Q; Shen, P N; He, Da-Heng; Ding, Yi-Bing; Li, Xue-Qian; Shen, Peng-Nian

    2005-01-01

    We discuss contributions of chiral bosons to baryon spectra in the MIT bag model. It is believed that within hadrons, chiral bosons are degrees of freedom which are independent of gluons to provide strong interactions between quarks. In the original MIT bag model, only interaction mediated by gluon exchanges was considered, by contrast, in this work we take into account the interaction mediated by the exchanges of chiral bosons $\\sigma$ and $\\pi^{(\\pm,0)}$. Then following the standard approach, we minimize the effective hamiltonian which includes both the contributions from gluon and chiral-boson exchanges with respect to the bag radius to obtain the effective radius. By re-fitting the spectra of baryons, we find that the contributions from the boson-exchange may be 40% of that from gluon-exchanges and meanwhile the bag constant $B$, the zero-point energy $z_0$ almost do not change. It indicates that in the original version of the MIT bag model, the intermediate-distance interaction due to the chiral-boson ex...

  10. Radiative Transfer Modeling of MESSENGER VIR Spectra of Mercury: Detection and Mapping of Submicroscopic Carbon

    Science.gov (United States)

    Trang, D.; Lucey, P. G.; Izenberg, N.

    2015-12-01

    The composition of Mercury is elusive because the planet is optically dark and exhibits a relatively featureless red visible and near-infrared spectrum. Studies have invoked opaque minerals and space weathering to explain these characteristics. In this study we used radiative transfer modeling of MESSENGER VIRS data to show that carbon is required to explain the detailed shape of the spectrum of Mercury from 0.3-1.5 µm. In this model, we assume the regolith comprises a high albedo host mineral, which contains nanophase and microphase iron and carbon. We varied the abundance of nanophase and microphase iron and carbon to fit the observed spectra. We found that the nanophase and microphase iron alone inadequately fits the visible portion of the observed spectra. By adding carbon, we find that nanophase and microphase iron and nanophase amorphous carbon fit the VIRS spectra consistently. We produced a global nanophase amorphous carbon map as well as nanophase and microphase iron maps. From the carbon map (see figure), we find that nanophase amorphous carbon is sensitive to geologic features associated with space weathering, such as fresh crater rays. Thus, amorphous carbon is a new indicator for regolith maturity. We also observe that the global average submicroscopic carbon content is 1.4±0.3 wt.% C, which is consistent with MESSENGER Gamma-Ray Spectrometer measurements. Using this abundance, we can constrain the source of water and carbon on Mercury. Assuming the water ice in the poles is derived from wet impactors, both asteroids and comets, and knowing C/H ratios of those sources, the surface nanophase carbon layer can be no thicker than 10 m if all carbon is derived from an exogenous source. It is almost certain the space weathered regolith on Mercury is thicker than 10 m, so the majority of carbon on Mercury must be endogenous. Figure: Nanophase amorphous carbon map. In this map, fresh craters and their rays are distinguishable by the lower proportion of

  11. Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

    Science.gov (United States)

    Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

    2010-01-01

    An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

  12. Improved Savitzky-Golay-method-based fluorescence subtraction algorithm for rapid recovery of Raman spectra.

    Science.gov (United States)

    Chen, Kun; Zhang, Hongyuan; Wei, Haoyun; Li, Yan

    2014-08-20

    In this paper, we propose an improved subtraction algorithm for rapid recovery of Raman spectra that can substantially reduce the computation time. This algorithm is based on an improved Savitzky-Golay (SG) iterative smoothing method, which involves two key novel approaches: (a) the use of the Gauss-Seidel method and (b) the introduction of a relaxation factor into the iterative procedure. By applying a novel successive relaxation (SG-SR) iterative method to the relaxation factor, additional improvement in the convergence speed over the standard Savitzky-Golay procedure is realized. The proposed improved algorithm (the RIA-SG-SR algorithm), which uses SG-SR-based iteration instead of Savitzky-Golay iteration, has been optimized and validated with a mathematically simulated Raman spectrum, as well as experimentally measured Raman spectra from non-biological and biological samples. The method results in a significant reduction in computing cost while yielding consistent rejection of fluorescence and noise for spectra with low signal-to-fluorescence ratios and varied baselines. In the simulation, RIA-SG-SR achieved 1 order of magnitude improvement in iteration number and 2 orders of magnitude improvement in computation time compared with the range-independent background-subtraction algorithm (RIA). Furthermore the computation time of the experimentally measured raw Raman spectrum processing from skin tissue decreased from 6.72 to 0.094 s. In general, the processing of the SG-SR method can be conducted within dozens of milliseconds, which can provide a real-time procedure in practical situations.

  13. [Raman spectra of PAN-based carbon fibers during surface treatment].

    Science.gov (United States)

    Cao, Wei-wei; Zhu, Bo; Jing, Min; Wang, Cheng-guo

    2008-12-01

    Laser Raman spectroscopy was employed to characterize the microstructure changes of PAN based carbon fibers among different surface treatments, and the characteristics of first-order Raman spectra of carbon fibers during surface treatment were investigated in the present paper. The results show that the variety of carbon fibers' phase structures can be represented by Raman spectroscopy parameters, such as the Raman frequency shifts of main D and G bands, FWHMs and additive bands' area ratios at the positions of different Raman frequency shifts. During different surface treatment, some changes in the first-order Raman spectroscopy parameters of PAN based carbon fibers were observed, the Raman frequency shifts of D and G bands moved toward higher wavenumber, and the values of R(I(D)/I(G)) also improved, which can be used to measure the graphite crystallite size of carbon fiber. It is suggested that the graphite microstructure of carbon fibers is decomposed during surface treatment, the crystallite size is reduced, and the activity of the graphite crystallite boundary is improved. Moreover, the full-widths at half maximum (FWHM) of D and G bands both decrease, which can give information on the order of graphite microstructure and the quantity of defects in carbon fibers, and the relative bands' areas of A and D" bands also decrease, which can be attributed to the structure of amorphous carbon or some kinds of organic functional groups in carbon fibers. These differences among the spectra demonstrate that the structure of amorphous carbon in carbon fibers is easier to oxidize or decompose than multilayer graphite structure, so the relative proportion of amorphous carbon decreases during surface treatment. The conclusions obtained by Raman spectra are basically in agreement with the improvement of apparent crystallization degrees of carbon fibers during surface treatment, which were calculated by X-ray diffraction method. So the variety rules of carbon fibers' phase

  14. The Cannon 2: A data-driven model of stellar spectra for detailed chemical abundance analyses

    CERN Document Server

    Casey, Andrew R; Ness, Melissa; Rix, Hans-Walter; Ho, Anna Q Y; Gilmore, Gerry

    2016-01-01

    We have shown that data-driven models are effective for inferring physical attributes of stars (labels; Teff, logg, [M/H]) from spectra, even when the signal-to-noise ratio is low. Here we explore whether this is possible when the dimensionality of the label space is large (Teff, logg, and 15 abundances: C, N, O, Na, Mg, Al, Si, S, K, Ca, Ti, V, Mn, Fe, Ni) and the model is non-linear in its response to abundance and parameter changes. We adopt ideas from compressed sensing to limit overall model complexity while retaining model freedom. The model is trained with a set of 12,681 red-giant stars with high signal-to-noise spectroscopic observations and stellar parameters and abundances taken from the APOGEE Survey. We find that we can successfully train and use a model with 17 stellar labels. Validation shows that the model does a good job of inferring all 17 labels (typical abundance precision is 0.04 dex), even when we degrade the signal-to-noise by discarding ~50% of the observing time. The model dependencie...

  15. IUE ultraviolet spectra and chromospheric models of HR 1099 and UX Arietis

    Science.gov (United States)

    Simon, T.; Linsky, J. L.

    1980-01-01

    IUE spectra in the region 1150-3200 A of the RS CVn-type variables HR 1099 and UX Arietis are presented and analyzed in terms of chromospheric models. Measurements of Mg h and k lines and Ca II H-K and H alpha spectra are indicated which are found not to be correlated with orbital phase or radio flares and which suggest that the strong emission arises in the K star rather than the G star in these systems. Under the assumption that the UV emission lines are associated with the K star, surface gravities of log g = 3.6 and 3.4 and effective temperatures of 4850 and 5000 K are adopted for HR 1099 and UX Ari, respectively, along with solar metal abundances for each. Model calculations of the chromospheric structure necessary to account for observed C(+), Mg(+), Si(+) and Si(+2) line fluxes are presented which indicate that the transition region pressure lies in the range 0.18-1.0 dynes/sq cm, implying transition regions that are more extended than that of the sun and are not conductively heated. It is noted that pressure scaling laws and the use of Mg II and C II lines as pressure diagnostics may be invalid, possibly due to atmospheric inhomogeneities or gas flows.

  16. Simple Stellar Population Modeling of Low S/N Galaxy Spectra and Quasar Host Galaxy Applications

    CERN Document Server

    Mosby, Gregory; Hooper, Eric; Wolf, Marsha; Sheinis, Andrew; Richards, Joseph

    2014-01-01

    To study the effect of supermassive black holes (SMBHs) on their host galaxies it is important to study the hosts when the SMBH is near its peak activity. A method to investigate the host galaxies of high luminosity quasars is to obtain optical spectra at positions offset from the nucleus where the relative contribution of the quasar and host are comparable. However, at these extended radii the galaxy surface brightness is often low (20-22 mag per arcsec$^{2}$) and the resulting spectrum might have such low S/N that it hinders analysis with standard stellar population modeling techniques. To address this problem we have developed a method that can recover galaxy star formation histories (SFHs) from rest frame optical spectra with S/N $\\sim$ 5~\\AA$^{-1}$. This method uses the statistical technique diffusion k-means to tailor the stellar population modeling basis set. Our diffusion k-means minimal basis set, composed of 4 broad age bins, is successful in recovering a range of galaxy SFHs. Additionally, using an...

  17. A simplified concentration series to produce a pair of 2D asynchronous spectra based on the DAOSD approach

    Science.gov (United States)

    Kang, Xiaoyan; He, Anqi; Guo, Ran; Zhai, Yanjun; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    We propose a substantially simplified approach to construct a pair of 2D asynchronous spectra based on the DAOSD approach proposed in our previous papers. By using a new concentration series, only three 1D spectra are used to generate a pair of 2D correlation spectra together with two reference spectra. By using this method, the previous problem of labor intensive traditional DAOSD approach has been successfully addressed. We apply the new approach to characterize intermolecular interaction between acetonitrile and butanone dissolved in carbon tetrachloride. The existence of intermolecular interaction between the two solutes can be confirmed by the presence of a cross peak in the resultant 2D IR spectra. In addition, the absence of cross peak around (2254, 2292) in Ψbutanone provides another experimental evidence to reveal the intrinsic relationship between the Ctbnd N stretching band and an overtone band (δCH3+νC-C).

  18. Matter power spectra in viable f(R gravity models with massive neutrinos

    Directory of Open Access Journals (Sweden)

    Chao-Qiang Geng

    2015-01-01

    Full Text Available We investigate the matter power spectra in the power law and exponential types of viable f(R theories along with massive neutrinos. The enhancement of the matter power spectrum is found to be a generic feature in these models. In particular, we show that in the former type, such as the Starobinsky model, the spectrum is magnified much larger than the latter one, such as the exponential model. A greater scale of the total neutrino mass, ∑mν, is allowed in the viable f(R models than that in the ΛCDM one. We obtain the constraints on the neutrino masses by using the CosmoMC package with the modified MGCAMB. Explicitly, we get ∑mν<0.451(0.214 eV at 95% C.L. in the Starobinsky (exponential model, while the corresponding one for the ΛCDM model is ∑mν<0.200 eV. Furthermore, by treating the effective number of neutrino species Neff as a free parameter along with ∑mν, we find that Neff=3.78−0.84+0.64(3.47−0.60+0.74 and ∑mν=0.533−0.411+0.254 (<0.386 eV at 95% C.L. in the Starobinsky (exponential model.

  19. Matter power spectra in viable f(R) gravity models with massive neutrinos

    Energy Technology Data Exchange (ETDEWEB)

    Geng, Chao-Qiang, E-mail: geng@phys.nthu.edu.tw [Chongqing University of Posts and Telecommunications, Chongqing, 400065 (China); Department of Physics, National Tsing Hua University, Hsinchu, 300 Taiwan (China); National Center for Theoretical Sciences, Hsinchu, 300 Taiwan (China); Lee, Chung-Chi, E-mail: g9522545@oz.nthu.edu.tw [National Center for Theoretical Sciences, Hsinchu, 300 Taiwan (China); Shen, Jia-Liang, E-mail: dddirac@gmail.com [Department of Physics, National Tsing Hua University, Hsinchu, 300 Taiwan (China)

    2015-01-05

    We investigate the matter power spectra in the power law and exponential types of viable f(R) theories along with massive neutrinos. The enhancement of the matter power spectrum is found to be a generic feature in these models. In particular, we show that in the former type, such as the Starobinsky model, the spectrum is magnified much larger than the latter one, such as the exponential model. A greater scale of the total neutrino mass, ∑m{sub ν}, is allowed in the viable f(R) models than that in the ΛCDM one. We obtain the constraints on the neutrino masses by using the CosmoMC package with the modified MGCAMB. Explicitly, we get ∑m{sub ν}<0.451(0.214) eV at 95% C.L. in the Starobinsky (exponential) model, while the corresponding one for the ΛCDM model is ∑m{sub ν}<0.200 eV. Furthermore, by treating the effective number of neutrino species N{sub eff} as a free parameter along with ∑m{sub ν}, we find that N{sub eff}=3.78{sub −0.84}{sup +0.64}(3.47{sub −0.60}{sup +0.74}) and ∑m{sub ν}=0.533{sub −0.411}{sup +0.254}(<0.386) eV at 95% C.L. in the Starobinsky (exponential) model.

  20. A data-driven model for spectra: Finding double redshifts in the Sloan Digital Sky Survey

    CERN Document Server

    Tsalmantza, P

    2012-01-01

    We present a data-driven method - heteroscedastic matrix factorization, a kind of probabilistic factor analysis - for modeling or performing dimensionality reduction on observed spectra or other high-dimensional data with known but non-uniform observational uncertainties. The method uses an iterative inverse-variance-weighted least-squares minimization procedure to generate a best set of basis functions. The method is similar to principal components analysis, but with the substantial advantage that it uses measurement uncertainties in a responsible way and accounts naturally for poorly measured and missing data; it models the variance in the noise-deconvolved data space. A regularization can be applied, in the form of a smoothness prior (inspired by Gaussian processes) or a non-negative constraint, without making the method prohibitively slow. Because the method optimizes a justified scalar (related to the likelihood), the basis provides a better fit to the data in a probabilistic sense than any PCA basis. We...

  1. 3D Modeling of Spectra and Light Curves of Hot Jupiters with PHOENIX; a First Approach

    Science.gov (United States)

    Jiménez-Torres, J. J.

    2016-04-01

    A detailed global circulation model was used to feed the PHOENIX code and calculate 3D spectra and light curves of hot Jupiters. Cloud free and dusty radiative fluxes for the planet HD179949b were modeled to show differences between them. The PHOENIX simulations can explain the broad features of the observed 8 μm light curves, including the fact that the planet-star flux ratio peaks before the secondary eclipse. The PHOENIX reflection spectrum matches the Spitzer secondary-eclipse depth at 3.6 μm and underpredicts eclipse depths at 4.5, 5.8 and 8.0 μm. These discrepancies result from the chemical composition and suggest the incorporation of different metallicities in future studies.

  2. 3D MODELING OF SPECTRA AND LIGHT CURVES OF HOT JUPITERS WITH PHOENIX; A FIRST APPROACH

    Directory of Open Access Journals (Sweden)

    Juan J. Jiménez-Torres

    2016-01-01

    Full Text Available A detailed global circulation model was used to feed the PHOENIX code and calculate 3D spectra and light curves of hot Jupiters. Cloud free and dusty radiative fluxes for the planet HD179949b were modeled to show differences between them. The PHOENIX simulations can explain the broad features of the observed 8 µm light curves, including the fact that the planet-star flux ratio peaks before the secondary eclipse. The PHOENIX reflection spectrum matches the Spitzer secondary-eclipse depth at 3.6 µm and underpredicts eclipse depths at 4.5, 5.8 and 8.0 µm. These discrepancies result from the chemical composition and suggest the incorporation of different metallicities in future studies.

  3. 3D Modeling of Spectra and Light Curves of Hot Jupiters; A First Approach

    CERN Document Server

    Jiménez-Torres, Juan J

    2015-01-01

    In this paper, a detailed Global Circulation Model was employed to feed the PHOENIX code to calculate 3D spectra and light curves of hot Jupiters. Cloud free and dusty radiative luxes for the planet HD179949b were modeled to show differences between them. The PHOENIX simulations can explain the broad features of the observed 8 {\\mu}m light curves, including the fact that the planet-star flux ratio peaks before the secondary eclipse. The PHOENIX reflection spectrum matches the Spitzer secondary-eclipse depth at 3.6 {\\mu}m and underpredicts the eclipse depths at 4.5, 5.8 and 8.0 {\\mu}m. These discrepancies result from the chemical composition and provide motivation for incorporating different metallicities in future studies.

  4. Intrinsic and collective structure of an algebraic model of molecular rotation-vibration spectra

    Energy Technology Data Exchange (ETDEWEB)

    Leviatan, A.; Kirson, M.W.

    1988-11-15

    A geometrical framework is provided for a recently proposed interacting boson model of molecular rotation-vibration spectra. An intrinsic state is defined by way of a boson condensate parametrized in terms of shape variables and is used to generate an energy surface. The global minimum of the energy surface determines an equilibrium condensate which serves as the basis for an exact separation of the Hamiltonian into intrinsic and collective parts. A Bogoliubov treatment of the intrinsic part produces, in leading order, the normal modes of vibration and their frequencies, the collective degrees of freedom being represented by zero-frequency Goldstone modes associated with spontaneous symmetry breaking in the condensate. The method is very useful in interpreting numerical results of the algebraic model, in identifying the capabilities and inadequacies of the Hamiltonian, and in constructing appropriate algebraic Hamiltonians for specific molecules. copyright 1988 Academic Press, Inc.

  5. Theoretical model atmosphere spectra used for the calibration of infrared instruments

    CERN Document Server

    Decin, L

    2007-01-01

    One of the key ingredients in establishing the relation between input signal and output flux from a spectrometer is accurate determination of the spectrophotometric calibration. In the case of spectrometers onboard satellites, the accuracy of this part of the calibration pedigree is ultimately linked to the accuracy of the set of reference SEDs that the spectrophotometric calibration is built on. In this paper, we deal with the spectrophotometric calibration of infrared (IR) spectrometers onboard satellites in the 2 to 200 micron range. We aim at comparing the different reference SEDs used for the IR spectrophotometric calibration. The emphasis is on the reference SEDs of stellar standards with spectral type later than A0, with special focus on the theoretical model atmosphere spectra. Using the MARCS model atmosphere code, spectral reference SEDs were constructed for a set of IR stellar standards (A dwarfs, solar analogs, G9-M0 giants). A detailed error analysis was performed to estimate proper uncertainties...

  6. Water stress assessment of cork oak leaves and maritime pine needles based on LIF spectra

    Science.gov (United States)

    Lavrov, A.; Utkin, A. B.; Marques da Silva, J.; Vilar, Rui; Santos, N. M.; Alves, B.

    2012-02-01

    The aim of the present work was to develop a method for the remote assessment of the impact of fire and drought stress on Mediterranean forest species such as the cork oak ( Quercus suber) and maritime pine ( Pinus pinaster). The proposed method is based on laser induced fluorescence (LIF): chlorophyll fluorescence is remotely excited by frequency-doubled YAG:Nd laser radiation pulses and collected and analyzed using a telescope and a gated high sensitivity spectrometer. The plant health criterion used is based on the I 685/ I 740 ratio value, calculated from the fluorescence spectra. The method was benchmarked by comparing the results achieved with those obtained by conventional, continuous excitation fluorometric method and water loss gravimetric measurements. The results obtained with both methods show a strong correlation between them and with the weight-loss measurements, showing that the proposed method is suitable for fire and drought impact assessment on these two species.

  7. Action spectra of zebrafish cone photoreceptors.

    Directory of Open Access Journals (Sweden)

    Duco Endeman

    Full Text Available Zebrafish is becoming an increasingly popular model in the field of visual neuroscience. Although the absorption spectra of its cone photopigments have been described, the cone action spectra were still unknown. In this study we report the action spectra of the four types of zebrafish cone photoreceptors, determined by measuring voltage responses upon light stimulation using whole cell patch clamp recordings. A generic template of photopigment absorption spectra was fit to the resulting action spectra in order to establish the maximum absorption wavelength, the A2-based photopigment contribution and the size of the β-wave of each cone-type. Although in general there is close correspondence between zebrafish cone action- and absorbance spectra, our data suggest that in the case of MWS- and LWS-cones there is appreciable contribution of A2-based photopigments and that the β-wave for these cones is smaller than expected based on the absorption spectra.

  8. Peak picking multidimensional NMR spectra with the contour geometry based algorithm CYPICK.

    Science.gov (United States)

    Würz, Julia M; Güntert, Peter

    2017-01-01

    The automated identification of signals in multidimensional NMR spectra is a challenging task, complicated by signal overlap, noise, and spectral artifacts, for which no universally accepted method is available. Here, we present a new peak picking algorithm, CYPICK, that follows, as far as possible, the manual approach taken by a spectroscopist who analyzes peak patterns in contour plots of the spectrum, but is fully automated. Human visual inspection is replaced by the evaluation of geometric criteria applied to contour lines, such as local extremality, approximate circularity (after appropriate scaling of the spectrum axes), and convexity. The performance of CYPICK was evaluated for a variety of spectra from different proteins by systematic comparison with peak lists obtained by other, manual or automated, peak picking methods, as well as by analyzing the results of automated chemical shift assignment and structure calculation based on input peak lists from CYPICK. The results show that CYPICK yielded peak lists that compare in most cases favorably to those obtained by other automated peak pickers with respect to the criteria of finding a maximal number of real signals, a minimal number of artifact peaks, and maximal correctness of the chemical shift assignments and the three-dimensional structure obtained by fully automated assignment and structure calculation.

  9. PICKY: a novel SVD-based NMR spectra peak picking method.

    Science.gov (United States)

    Alipanahi, Babak; Gao, Xin; Karakoc, Emre; Donaldson, Logan; Li, Ming

    2009-06-15

    Picking peaks from experimental NMR spectra is a key unsolved problem for automated NMR protein structure determination. Such a process is a prerequisite for resonance assignment, nuclear overhauser enhancement (NOE) distance restraint assignment, and structure calculation tasks. Manual or semi-automatic peak picking, which is currently the prominent way used in NMR labs, is tedious, time consuming and costly. We introduce new ideas, including noise-level estimation, component forming and sub-division, singular value decomposition (SVD)-based peak picking and peak pruning and refinement. PICKY is developed as an automated peak picking method. Different from the previous research on peak picking, we provide a systematic study of the proposed method. PICKY is tested on 32 real 2D and 3D spectra of eight target proteins, and achieves an average of 88% recall and 74% precision. PICKY is efficient. It takes PICKY on average 15.7 s to process an NMR spectrum. More important than these numbers, PICKY actually works in practice. We feed peak lists generated by PICKY to IPASS for resonance assignment, feed IPASS assignment to SPARTA for fragments generation, and feed SPARTA fragments to FALCON for structure calculation. This results in high-resolution structures of several proteins, for example, TM1112, at 1.25 A. PICKY is available upon request. The peak lists of PICKY can be easily loaded by SPARKY to enable a better interactive strategy for rapid peak picking.

  10. Discrete model of spacetime in terms of inverse spectra of the $T_0$ Alexandroff topological spaces

    CERN Document Server

    Efremov, V N; Efremov, Vladimir N.; Mitskievich, Nikolai V.

    2003-01-01

    The theory of inverse spectra of $T_0$ Alexandroff topological spaces is used to construct a model of $T_0$-discrete four-dimensional spacetime. The universe evolution is interpreted in terms of a sequence of topology changes in the set of $T_0$-discrete spaces realized as nerves of the canonical partitions of three-dimensional compact manifolds. The cosmological time arrow arises being connected with the refinement of the canonical partitions, and it is defined by the action of homomorphisms in the proper inverse spectrum of three-dimensional $T_0$-discrete spaces. A new causal order relation in this spectrum is postulated having the basic properties of the causal order in the pseudo-Riemannian spacetime however also bearing certain quasi-quantum features. An attempt is made to describe topological changes between compact manifolds in terms of bifurcations of proper inverse spectra; this led us to the concept of bispectrum. As a generalization of this concept, inverse multispectra and superspectrum are intro...

  11. [Study on the characters of phytoplankton chlorophyll fluorescence excitation spectra based on fourth-derivative].

    Science.gov (United States)

    Lu, Lu; Su, Rong-Guo; Wang, Xiu-Lin; Zhu, Chen-Jian

    2007-11-01

    Chlorophyll fluorescence excitation spectra of six phytoplankton species, belonging to Bacillariophyta and Dinophyta, were dealt by fourth-derivative analysis with the Matlab program. The results show that between 350 nm and 550 nm six fluorescence peaks were found in the fourth-derivative spectra, which are representatives of non-pigments, chlorophylls and carotenoides respectively. The method makes Bacillariophyta and Dinophyta more distinguishable when the fourth-derivative spectra are compared with the chlorophyll fluorescence excitation spectra. It can be used not only to discriminate the two groups of algaes, but also to reduce the effect of noise. The fluorescence peaks in the fourth-derivative spectra are proved to be stable.

  12. Phase-resolved X-ray spectra of magnetars and the coronal outflow model

    CERN Document Server

    Hascoet, R; Hartog, P R den

    2014-01-01

    We test a model recently proposed for the persistent hard X-ray emission from magnetars. In the model, hard X-rays are produced by a decelerating electron-positron flow in the closed magnetosphere. The flow decelerates as it radiates its energy away via resonant scattering of soft X-rays, then it reaches the top of the magnetic loop and annihilates there. We test the model against observations of three magnetars: 4U 0142+61, 1RXS J1708-4009, and 1E 1841-045. We find that the model successfully fits the observed phase-resolved spectra. We derive constraints on the angle between the rotational and magnetic axes of the neutron star, the object inclination to the line of sight, and the size of the active twisted region filled with the plasma flow. Using the fit of the hard X-ray component of the magnetar spectrum, we revisit the remaining soft X-ray component. We find that it can be explained by a modified two-temperature blackbody model. The hotter blackbody is consistent with a hot spot covering 1-10% of the ne...

  13. Application of class-modelling techniques to infrared spectra for analysis of pork adulteration in beef jerkys.

    Science.gov (United States)

    Kuswandi, Bambang; Putri, Fitra Karima; Gani, Agus Abdul; Ahmad, Musa

    2015-12-01

    The use of chemometrics to analyse infrared spectra to predict pork adulteration in the beef jerky (dendeng) was explored. In the first step, the analysis of pork in the beef jerky formulation was conducted by blending the beef jerky with pork at 5-80 % levels. Then, they were powdered and classified into training set and test set. The second step, the spectra of the two sets was recorded by Fourier Transform Infrared (FTIR) spectroscopy using atenuated total reflection (ATR) cell on the basis of spectral data at frequency region 4000-700 cm(-1). The spectra was categorised into four data sets, i.e. (a) spectra in the whole region as data set 1; (b) spectra in the fingerprint region (1500-600 cm(-1)) as data set 2; (c) spectra in the whole region with treatment as data set 3; and (d) spectra in the fingerprint region with treatment as data set 4. The third step, the chemometric analysis were employed using three class-modelling techniques (i.e. LDA, SIMCA, and SVM) toward the data sets. Finally, the best result of the models towards the data sets on the adulteration analysis of the samples were selected and the best model was compared with the ELISA method. From the chemometric results, the LDA model on the data set 1 was found to be the best model, since it could classify and predict 100 % accuracy of the sample tested. The LDA model was applied toward the real samples of the beef jerky marketed in Jember, and the results showed that the LDA model developed was in good agreement with the ELISA method.

  14. Quantum-based Molecular Dynamics Simulations of Shock-induced Reactions with Time-resolved Raman Spectra

    Science.gov (United States)

    Cawkwell, Marc; Sanville, Edward; Coe, Joshua; Niklasson, Anders

    2012-02-01

    Shock-induced reactions in liquid hydrocarbons have been studied using quantum-based, self-consistent tight-binding (SC-TB) molecular dynamics simulations with an accurate and transferable model for interatomic bonding. Our SC-TB code LATTE enables explicit simulations of shock compression using the universal liquid Hugoniot. Furthermore, the effects of adiabatic shock heating are captured precisely using Niklasson's energy conserving extended Lagrangian Born-Oppenheimer Molecular Dynamics formalism. We have been able to perform relatively large-scale SC-TB simulations by either taking advantage of the sparsity of the density matrix to achieve O(N) performance or by using graphics processing units to accelerate O(N^3) algorithms. We have developed the capability for the on-the-fly computation of Raman spectra from the Fourier transform of the polarizability autocorrelation function via the density matrix perturbation theory of Niklasson and Challacombe. These time-resolved Raman spectra enable us compare the results of our simulations with identical diagnostics collected experimentally. We will illustrate these capabilities with a series of simulations of shock-induced reaction paths in a number of simple molecules.

  15. Identifying student and teacher difficulties in interpreting atomic spectra using a quantum model of emission and absorption of radiation

    Science.gov (United States)

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-06-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two questionnaires, one for teachers and the other for students. By analyzing the responses, we conclude that (i) teachers lack a quantum model for the emission and absorption of electromagnetic radiation capable of explaining the spectra, (ii) teachers and students share the same difficulties, and (iii) these difficulties concern the model of the atom, the model of radiation, and the model of the interaction between them.

  16. Estimating Important Electrode Parameters of High Temperature PEM Fuel Cells By Fitting a Model to Polarisation Curves and Impedance Spectra

    DEFF Research Database (Denmark)

    Vang, Jakob Rabjerg; Zhou, Fan; Andreasen, Søren Juhl;

    2015-01-01

    A high temperature PEM (HTPEM) fuel cell model capable of simulating both steady state and dynamic operation is presented. The purpose is to enable extraction of unknown parameters from sets of impedance spectra and polarisation curves. The model is fitted to two polarisation curves and four...... impedance spectra measured on a Dapozol 77 MEA. The model is capable of achieving good agreement with the recorded curves. Except at OCV, where the voltage is overpredicted, the simulated polarisation curves deviate maximum 3.0% from the measurements. The impedance spectra deviate maximum 3.7%. The fitted...... parameter values are within the range reported in literature. The only exception is the catalyst layer acid content, which is an order of magnitude lower. This may derive from acid migration. The model is used to illustrate the effect of reactant dynamics on the impedance spectrum. The model can aid...

  17. Modeling Mid-Ultraviolet Spectra. I. Temperatures of Metal-Poor Stars

    CERN Document Server

    Peterson, R C; Rood, R T; Peterson, Ruth C.; Dorman, Ben; Rood, Robert T.

    2001-01-01

    Determining the properties of old stellar systems using evolutionary population synthesis requires a library of model stellar fluxes. The reliability of the interpretation of the observations depends to a great extent on the reliability of the flux library. The mid-ultraviolet waveband of these systems is dominated by the contribution from the main sequence turnoff stars. Here we present detailed spectral synthesis calculations which match accurately the mid-ultraviolet spectrum of a set of nearby stars with a range of metallicities. We have redetermined temperatures of our sample of eight nearby, mildly to extremely metal-poor turnoff stars, by simultaneously analyzing mid-ultraviolet and optical echelle spectra. An attempt is made to fit all mid-UV lines individually, by modifying line parameters for lines whose energy levels have been measured in the laboratory and adding approximate identifications for the strongest missing lines. Without recourse to additional missing opacity, this suffices to reproduce ...

  18. Double-differential spectra of the secondary particles in the frame of pre-equilibrium model

    Science.gov (United States)

    Fotina, O. V.; Kravchuk, V. L.; Barlini, S.; Gramegna, F.; Eremenko, D. O.; Parfenova, Yu. L.; Platonov, S. Yu.; Yuminov, O. A.; Bruno, M.; D'Agostino, M.; Casini, G.; Wieland, O.; Bracco, A.; Camera, F.

    2010-08-01

    An approach was developed to describe the double-differential spectra of secondary particles formed in heavy-ion reactions. Griffin model of nonequilibrium processes was used to account for the nonequilibrium stage of the compound system formation. Simulation of de-excitation of the compound system was carried out using the Monte-Carlo method. Analysis of the probability of neutron, proton, and α-particle emission was performed both in equilibrium, and in the pre-equilibrium stages of the process. Fission and γ-ray emission were also considered after equilibration. The analysis of the experimental data on the double-differential cross sections of p, α particles for the 16O + 116Sn reaction at the oxygen energy E = 130 and 250 MeV were performed.

  19. Inconsistencies with the single-impurity Anderson model in photoelectron spectra of cerium heavy fermion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, J.J.; Arko, A.J.; Lawrence, J.; Canfield, P.C.; Fisk, Z.; Bartlett, R.J.; Thompson, J.D.; Smith, J.L. (Los Alamos National Lab., NM (United States))

    1992-04-03

    A series of cerium heavy fermion compounds have been studied in order to check for the systematics with T{sub K} and the temperature dependence of the Kondo resonance predicted by the Kondo model. Neither the systematics nor the temperature dependence is found, the latter primarily determined from a detailed study in CeSi{sub 2}. The qualitative shapes of the features at E{sub F} remain nearly constant irrespectively of T{sub K}, while all the temperature dependence can be explained as resulting from phonon broadening of core-like states as well as Fermi function broadening. In addition, if the d electron contribution to the spectra is subtracted, one obtains a symmetric, lorentzian line shape for the ''main'' 4f peak. (orig.).

  20. Binary collision model for neon Auger spectra from neon ion bombardment of the aluminum surface

    Science.gov (United States)

    Pepper, S. V.

    1986-01-01

    A model is developed to account for the angle-resolved Auger spectra from neon ion bombardment of the aluminum surface recently obtained by Pepper and Aron. The neon is assumed to be excited in a single asymmetric neon-aluminum-collision and scattered back into the vacuum where it emits an Auger electron. The velocity of the Auger electron acquires a Doppler shift by virtue of the emission from a moving source. The dependence of the Auger peak shape and energy on the incident ion energy, angle of incidence and on the angle of Auger electron emission with respect to the surface is presented. Satisfactory agreement with the angle resolved experimental observations is obtained. The dependence of the angle-integrated Auger yield on the incident ion energy and angle of incidence is also obtained and shown to be in satisfactory agreement with available experimental evidence.

  1. Stellar spectra association rule mining method based on the weighted frequent pattern tree

    Institute of Scientific and Technical Information of China (English)

    Jiang-Hui Cai; Xu-Jun Zhao; Shi-Wei Sun; Ji-Fu Zhang; Hai-Feng Yang

    2013-01-01

    Effective extraction of data association rules can provide a reliable basis for classification of stellar spectra.The concept of stellar spectrum weighted itemsets and stellar spectrum weighted association rules are introduced,and the weight of a single property in the stellar spectrum is determined by information entropy.On that basis,a method is presented to mine the association rules of a stellar spectrum based on the weighted frequent pattern tree.Important properties of the spectral line are highlighted using this method.At the same time,the waveform of the whole spectrum is taken into account.The experimental results show that the data association rules of a stellar spectrum mined with this method are consistent with the main features of stellar spectral types.

  2. A DSP-based multichannel analyzer for simultaneous acquisition of coincidence and anticoincidence spectra

    Energy Technology Data Exchange (ETDEWEB)

    Byun, S.H. [Medical Physics and Applied Radiation Sciences, McMaster University, Hamilton, ON, L8S 4K1 (Canada)], E-mail: soohyun@mcmaster.ca; Chin, K.; Prestwich, W.V.; McNeill, F.E.; Chettle, D.R. [Medical Physics and Applied Radiation Sciences, McMaster University, Hamilton, ON, L8S 4K1 (Canada)

    2007-10-15

    A digital signal processor (DSP) based multichannel analyzer (MCA) has been developed for simultaneous acquisition of coincidence and anticoincidence {gamma}-ray spectra. The shaped pulse from the spectroscopy amplifier is digitized by a flash analog-to-digital converter and then processed by a DSP. The coincidence mode operation is implemented by an external gate signal from a coincidence module. Fundamental performance was tested using NaI(Tl) detectors and compared with that of a standard NIM module. The new MCA is currently used for in vivo neutron activation analysis. Further development is in preparation toward full digital processing, which is free from the remaining analog component, that is the spectroscopy amplifier.

  3. A New Theoretical Library of High-resolution Stellar Spectra for UV-Optical Population Synthesis Models

    Science.gov (United States)

    Bertone, E.; Rodriguez-Merino, L.; Chavez, M.; Buzzoni, A.

    2003-06-01

    We present a new theoretical library of stellar spectra covering the wavelength interval from 850 to 7000 Å. The library consists of two datasets, one including the far UV-blue spectral region from 850 to 4750 Å at inverse spectral resolution R = 50000, and the latter spanning the range 3500-7000 Å at R = 500000. Both sets are based on the SYNTHE series of codes developed by R.L. Kurucz. For its comprehensive range of physical parameters (i.e. T[eff], logg and [M/H]) and higher spectral resolution, this is the most advanced spectral library currently available in the literature, and could profitably be used for population synthesis models and abundance studies of single stars.

  4. Quantitative Analysis of Single and Mix Food Antiseptics Basing on SERS Spectra with PLSR Method

    Science.gov (United States)

    Hou, Mengjing; Huang, Yu; Ma, Lingwei; Zhang, Zhengjun

    2016-06-01

    Usage and dosage of food antiseptics are very concerned due to their decisive influence in food safety. Surface-enhanced Raman scattering (SERS) effect was employed in this research to realize trace potassium sorbate (PS) and sodium benzoate (SB) detection. HfO2 ultrathin film-coated Ag NR array was fabricated as SERS substrate. Protected by HfO2 film, the SERS substrate possesses good acid resistance, which enables it to be applicable in acidic environment where PS and SB work. Regression relationship between SERS spectra of 0.3~10 mg/L PS solution and their concentration was calibrated by partial least squares regression (PLSR) method, and the concentration prediction performance was quite satisfactory. Furthermore, mixture solution of PS and SB was also quantitatively analyzed by PLSR method. Spectrum data of characteristic peak sections corresponding to PS and SB was used to establish the regression models of these two solutes, respectively, and their concentrations were determined accurately despite their characteristic peak sections overlapping. It is possible that the unique modeling process of PLSR method prevented the overlapped Raman signal from reducing the model accuracy.

  5. Superresolution of FT-NMR Spectra by the Maximum Entropy Method and AR Model Fitting with Singular Value Decomposition

    Science.gov (United States)

    Uchiyama, Takanori; Minamitani, Haruyuki; Sakata, Makoto

    1990-01-01

    The complex maximum entropy method and complex autoregressive model fitting with the singular value decomposition method (SVD) were applied to the free induction decay signal data obtained with a Fourier transform nuclear magnetic resonance spectrometer to estimate superresolved NMR spectra. The practical estimation of superresolved NMR spectra are shown on the data of phosphorus-31 nuclear magnetic resonance spectra. These methods provide sharp peaks and high signal-to-noise ratio compared with conventional fast Fourier transform. The SVD method was more suitable for estimating superresolved NMR spectra than the MEM because the SVD method allowed high-order estimation without spurious peaks, and it was easy to determine the order and the rank.

  6. Modelling of Oscillations in Two-Dimensional Echo-Spectra of the Fenna-Matthews-Olson Complex

    CERN Document Server

    Hein, Birgit; Kramer, Tobias; Rodríguez, Mirta

    2011-01-01

    Recent experimental observations of time-dependent beatings in the two-dimensional echo-spectra of light-harvesting complexes at ambient temperatures have opened up the question whether coherence and wave-like behaviour plays a significant role in photosynthesis. We perform a numerical study of the absorption and echo-spectra of the Fenna-Matthews-Olson (FMO) complex in chlorobium tepidum and analyse the requirements in the theoretical model needed to reproduce beatings in the calculated spectra. The energy transfer in the FMO pigment-protein complex is theoretically described by an exciton Hamiltonian coupled to a phonon bath which account for the pigments electronic and vibrational excitations respectively. We use the hierarchical equations of motions method to treat the strong couplings in a non-perturbative way. We show that the oscillations in the two-dimensional echo-spectra persist in the presence of thermal noise and static disorder.

  7. Analysis of the SEHR Spectra of Symmetrical Molecules on the Base of the Dipole-Quadrupole Theory

    CERN Document Server

    Polubotko, A M

    2011-01-01

    The paper analyses the SEHR spectra of symmetrical molecules on the base of the dipole-quadrupole SEHRS theory. Existence of the bands, caused by vibrations transforming after the unitary irreducible representations of corresponding symmetry groups is demonstrated. As it follows from the theoretical group analysis, these bands are forbidden in phenazine, pyrazine and in usual HRS in molecules with and higher symmetry groups. Their appearance strongly confirms the dipole-quadrupole SEHRS theory, which is able to explain other features of the SEHR spectra of these molecules also. Investigation of the SEHR spectra of pyridine and crystal violet demonstrates that they can be explained by this theory too. Thus examination of these spectra strongly confirms the dipole-quadrupole SEHRS theory, which succeeded in explanation of the SERS phenomenon. All these results point out the existence of the strong quadrupole light-molecule interaction, which is the reason of surface-enhanced optical processes.

  8. A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra

    NARCIS (Netherlands)

    Mihaleva, V.V.; Schalkwijk, van D.B.; Graaf, de A.A.; Duynhoven, van J.P.M.; Dorsten, van F.A.; Vervoort, J.J.M.; Smilde, A.K.; Westerhuis, J.A.; Jacobs, D.M.

    2014-01-01

    A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-de

  9. A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum nmr spectra

    NARCIS (Netherlands)

    Mihaleva, V.V.; Schalkwijk, D.B. van; Graaf, A.A. de; Duynhoven, J. van; Dorsten, F.A. van; Vervoort, J.; Smilde, A.; Westerhuis, J.A.; Jacobs, D.M.

    2014-01-01

    A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited 1H NMR spectra and calibrated on HPLC-deri

  10. Global cloud top height retrieval using SCIAMACHY limb spectra: model studies and first results

    Science.gov (United States)

    Eichmann, Kai-Uwe; Lelli, Luca; von Savigny, Christian; Sembhi, Harjinder; Burrows, John P.

    2016-03-01

    Cloud top heights (CTHs) are retrieved for the period 1 January 2003 to 7 April 2012 using height-resolved limb spectra measured with the SCanning Imaging Absorption SpectroMeter for Atmospheric CHartographY (SCIAMACHY) on board ENVISAT (ENVIronmental SATellite). In this study, we present the retrieval code SCODA (SCIAMACHY cloud detection algorithm) based on a colour index method and test the accuracy of the retrieved CTHs in comparison to other methods. Sensitivity studies using the radiative transfer model SCIATRAN show that the method is capable of detecting cloud tops down to about 5 km and very thin cirrus clouds up to the tropopause. Volcanic particles can be detected that occasionally reach the lower stratosphere. Upper tropospheric ice clouds are observable for a nadir cloud optical thickness (COT) ≥ 0.01, which is in the subvisual range. This detection sensitivity decreases towards the lowermost troposphere. The COT detection limit for a water cloud top height of 5 km is roughly 0.1. This value is much lower than thresholds reported for passive cloud detection methods in nadir-viewing direction. Low clouds at 2 to 3 km can only be retrieved under very clean atmospheric conditions, as light scattering of aerosol particles interferes with the cloud particle scattering. We compare co-located SCIAMACHY limb and nadir cloud parameters that are retrieved with the Semi-Analytical CloUd Retrieval Algorithm (SACURA). Only opaque clouds (τN,c > 5) are detected with the nadir passive retrieval technique in the UV-visible and infrared wavelength ranges. Thus, due to the frequent occurrence of thin clouds and subvisual cirrus clouds in the tropics, larger CTH deviations are detected between both viewing geometries. Zonal mean CTH differences can be as high as 4 km in the tropics. The agreement in global cloud fields is sufficiently good. However, the land-sea contrast, as seen in nadir cloud occurrence frequency distributions, is not observed in limb geometry. Co

  11. Model-based geostatistics

    CERN Document Server

    Diggle, Peter J

    2007-01-01

    Model-based geostatistics refers to the application of general statistical principles of modeling and inference to geostatistical problems. This volume provides a treatment of model-based geostatistics and emphasizes on statistical methods and applications. It also features analyses of datasets from a range of scientific contexts.

  12. Mineralogical Mapping using Field and Image Based Spectra in Parts of Delhi-Aravalli Fold Belt, Rajasthan, India

    Directory of Open Access Journals (Sweden)

    Mahmuda Khatun

    2016-06-01

    Full Text Available The objectives of this study were to retrieve reflectance utilizing the raw (radiance data from EO-1 Hyperion dataset and to evaluate its application potential in mineral exploration in parts of Delhi-Aravalli Fold Belt region of western India. The area is marked by basement Precambrian gneissic rocks, overlain by supra crustal cover of the Aravalli Super group, Delhi Super group, Vindhyan Super group and younger rocks. These rocks are highly metamorphosed, structurally deformed and show sporadic occurrences of important ore minerals deposits of metallic (Pb, Zn, Cu and non metallic minerals (Apatite and Marbles. This paper involves generation of hyperspectral image spectra and field spectra to identify spectral characteristics of minerals. FLAASH (expansion atmospheric correction model was applied to retrieve reflectance image from the radiance data. Preprocessing techniques involved selection of good spectral bands, correction of missing lines and pixels before application of FLAASH atmospheric model. Using image processing techniques suitable for hyperspectral image analysis (Spectral Angle Mapper, MNF, End-member matching, Hyperion data over Udaipur, Dungarpur and Chittorgarh districts was analysed and minerals were identified such as rectorite, pyrope, dolomite, montmorillonite, erionite, talc, phologopite, pyrrohite, hematite,olivine, diopside, pyrite, tephrite, lepidolite, andalusite and Fe-rich chlorite. The end member map generated by using advance techniques like SAM was validated using ground truth and spot sample collected, therein, was further analyzed using spectro radiometer in VNIR range. Keeping view on the ubiquitous hydrothermal origin of base metals, special emphasis was put to clay-mica group of minerals as they often proxy for the zone of alteration. This lead to defining the exact zone of hydrothermal alteration throwing light on proximity with igneous intrusion and type associated of metal. Application of such technology

  13. 0.94-2.42 μm ground-based transmission spectra of the hot Jupiter HD-189733b

    Energy Technology Data Exchange (ETDEWEB)

    Danielski, C.; Waldmann, I. P.; Hollis, M. D. J.; Tinetti, G. [Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT (United Kingdom); Deroo, P.; Swain, M. R., E-mail: camilla@star.ucl.ac.uk [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109-8099 (United States)

    2014-04-10

    We present here new transmission spectra of the hot Jupiter HD-189733b using the SpeX instrument on the NASA Infrared Telescope Facility. We obtained two nights of observations where we recorded the primary transit of the planet in the J, H, and K bands simultaneously, covering a spectral range from 0.94 to 2.42 μm. We used Fourier analysis and other detrending techniques validated previously on other data sets to clean the data. We tested the statistical significance of our results by calculating the autocorrelation function, and we found that, after the detrending, autocorrelative noise is diminished at most frequencies. Additionally, we repeated our analysis on the out-of-transit data only, showing that the residual telluric contamination is well within the error bars. While these techniques are very efficient when multiple nights of observations are combined together, our results prove that even one good night of observations is enough to provide statistically meaningful data. Our observed spectra are consistent with space-based data recorded in the same wavelength interval by multiple instruments, indicating that ground-based facilities are becoming a viable and complementary option to spaceborne observatories. The best fit to the features in our data was obtained with water vapor. Our error bars are not small enough to address the presence of additional molecules; however, by combining the information contained in other data sets with our results, it is possible to explain all the available observations with a modeled atmospheric spectrum containing water vapor, methane, carbon monoxide, and hazes/clouds.

  14. Modeling of optical spectra of the light-harvesting CP29 antenna complex of photosystem II--part II.

    Science.gov (United States)

    Feng, Ximao; Kell, Adam; Pieper, Jörg; Jankowiak, Ryszard

    2013-06-01

    Until recently, it was believed that the CP29 protein from higher plant photosystem II (PSII) contains 8 chlorophylls (Chl's) per complex (Ahn et al. Science 2008, 320, 794-797; Bassi et al. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 10056-10061) in contrast to the 13 Chl's revealed by the recent X-ray structure (Pan et al. Nat. Struct. Mol. Biol. 2011, 18, 309-315). This disagreement presents a constraint on the interpretation of the underlying electronic structure of this complex. To shed more light on the interpretation of various experimental optical spectra discussed in the accompanying paper (part I, DOI 10.1021/jp4004328 ), we report here calculated low-temperature (5 K) absorption, fluorescence, hole-burned (HB), and 300 K circular dichroism (CD) spectra for CP29 complexes with a different number of pigments. We focus on excitonic structure and the nature of the low-energy state using modeling based on the X-ray structure of CP29 and Redfield theory. We show that the lowest energy state is mostly contributed to by a612, a611, and a615 Chl's. We suggest that in the previously studied CP29 complexes from spinach (Pieper et al. Photochem. Photobiol.2000, 71, 574-589) two Chl's could have been lost during the preparation/purification procedure, but it is unlikely that the spinach CP29 protein contains only eight Chl's, as suggested by the sequence homology-based study (Bassi et al. Proc. Natl. Acad. Sci. U.S.A.1999, 96, 10056-10061). The likely Chl's missing in wild-type (WT) CP29 complexes studied previously (Pieper et al. Photochem. Photobiol. 2000, 71, 574-589) include a615 and b607. This is why the nonresonant HB spectra shown in that reference were ~1 nm blue-shifted with the low-energy state mostly localized on about one Chl a (i.e., a612) molecule. Pigment composition of CP29 is discussed in the context of light-harvesting and excitation energy transfer.

  15. Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

    Science.gov (United States)

    Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

    2011-08-01

    The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks.

  16. [Ozone concentration inversion based on multi-reflected cell FTIR spectra and correlation analysis].

    Science.gov (United States)

    Cheng, Si-yang; Gao, Min-guang; Xu, Liang; Zhang, Tian-shu; Lu, Yi-huai; Liu, Jian-guo; Tong, Jing-jing; Jin, Ling; Li, Sheng; Wei, Xiu-li; Liu, Wen-qing

    2011-05-01

    The stratosphere ozone plays the protective action role for human and the ground-level ozone is harmful to human health. Monitoring ozone with different ways and methods took an active part in understanding distribution and transformation of ozone, which was useful to controlling pollution emission. Spectra were got by multi-reflected white cell Fourier transform infrared (FTIR) spectrometer, inversed with nonlinear least squares (NLLSQ) method and then the concentrations of ozone were got exactly. The correlations of measured ozone concentration time series by Fourier transform infrared spectrometer, open path UV differential optical absorption spectrometer and ozone analyzer of the Thermo Corporation were significant. The results showed that the measured ozone absolute concentrations with different monitoring methods and instruments had some differences, but the concentration diurnal variations were coincident and the correlations were good. Therefore, ozone concentration inversion method, based on multi-reflected cell Fourier transform infrared spectrum and not reported in domestic articles, could be used as an effective technique to measure ozone concentration.

  17. Oxygen abundance distributions in six late-type galaxies based on SALT spectra of HII regions

    CERN Document Server

    Zinchenko, I A; Grebel, E K; Pilyugin, L S

    2015-01-01

    Spectra of 34 H II regions in the late-type galaxies NGC1087, NGC2967, NGC3023, NGC4030, NGC4123, and NGC4517A were observed with the South African Large Telescope (SALT). In all 34 H II regions, oxygen abundances were determined through the "counterpart" method (C method). Additionally, in two H II regions in which the auroral lines were detected oxygen abundances were measured through the classic Te method. We also estimated the abundances in our H II regions using the O3N2 and N2 calibrations and compared those with the C-based abundances. With these data we examined the radial abundance distributions in the disks of our target galaxies. We derived surface-brightness profiles and other characteristics of the disks (the surface brightness at the disk center and the disk scale length) in three photometric bands for each galaxy using publicly available photometric imaging data. The radial distributions of the oxygen abundances predicted by the relation between abundance and disk surface brightness in the W1 b...

  18. Single-shot laser pulse reconstruction based on self-phase modulated spectra measurements

    Science.gov (United States)

    Anashkina, Elena A.; Ginzburg, Vladislav N.; Kochetkov, Anton A.; Yakovlev, Ivan V.; Kim, Arkady V.; Khazanov, Efim A.

    2016-09-01

    We report a method for ultrashort pulse reconstruction based only on the pulse spectrum and two self-phase modulated (SPM) spectra measured after pulse propagation through thin media with a Kerr nonlinearity. The advantage of this method is that it is a simple and very effective tool for characterization of complex signals. We have developed a new retrieval algorithm that was verified by reconstructing numerically generated fields, such as a complex electric field of double pulses and few-cycle pulses with noises, pedestals and dips down to zero spectral intensity, which is challenging for commonly used techniques. We have also demonstrated a single-shot implementation of the technique for the reconstruction of experimentally obtained pulses. This method can be used for high power laser systems operating in a single-shot mode in the optical, near- and mid-IR spectral ranges. The method is robust, low cost, stable to noise, does not require a priori information, and has no ambiguity related to time direction.

  19. PAMELA positron and electron spectra are reproduced by 3-dimensional cosmic-ray modeling

    CERN Document Server

    Gaggero, Daniele; Maccione, Luca; Di Bernardo, Giuseppe; Evoli, Carmelo

    2013-01-01

    The PAMELA collaboration recently released the $e^+$ absolute spectrum between 1 and 300 GeV in addition to the positron fraction and $e^-$ spectrum previously measured in the same time period. We use the newly developed 3-dimensional upgrade of the DRAGON code and the charge dependent solar modulation HelioProp code to consistently describe those data. We obtain very good fits of all data sets if a $e^+$ + $e^-$ hard extra-component peaked at 1 TeV is added to a softer $e^-$ background and the secondary $e^\\pm$ produced by the spallation of cosmic ray proton and helium nuclei. All sources are assumed to follow a realistic spiral arm spatial distribution. Remarkably, PAMELA data do not display any need of charge asymmetric extra-component. Finally, plain diffusion, or low re-acceleration, propagation models which are tuned against nuclear data, nicely describe PAMELA lepton data with no need to introduce a low energy break in the proton and Helium spectra.

  20. Retrieval of ethane from ground-based FTIR solar spectra using improved spectroscopy: Recent burden increase above Jungfraujoch

    Science.gov (United States)

    Franco, B.; Bader, W.; Toon, G. C.; Bray, C.; Perrin, A.; Fischer, E. V.; Sudo, K.; Boone, C. D.; Bovy, B.; Lejeune, B.; Servais, C.; Mahieu, E.

    2015-07-01

    An improved spectroscopy is used to implement and optimize the retrieval strategy of ethane (C2H6) from ground-based Fourier Transform Infrared (FTIR) solar spectra recorded at the high-altitude station of Jungfraujoch (Swiss Alps, 46.5°N, 8.0°E, 3580 m a.s.l.). The improved spectroscopic parameters include C2H6 pseudo-lines in the 2720-3100 cm-1 range and updated line parameters for methyl chloride and ozone. These improved spectroscopic parameters allow for substantial reduction of the fitting residuals as well as enhanced information content. They also contribute to limiting oscillations responsible for ungeophysical negative mixing ratio profiles. This strategy has been successfully applied to the Jungfraujoch solar spectra available from 1994 onwards. The resulting time series is compared with C2H6 total columns simulated by the state-of-the-art chemical transport model GEOS-Chem. Despite very consistent seasonal cycles between both data sets, a negative systematic bias relative to the FTIR observations suggests that C2H6 emissions are underestimated in the current inventories implemented in GEOS-Chem. Finally, C2H6 trends are derived from the FTIR time series, revealing a statistically-significant sharp increase of the C2H6 burden in the remote atmosphere above Jungfraujoch since 2009. Evaluating cause of this change in the C2H6 burden, which may be related to the recent massive growth of shale gas exploitation in North America, is of primary importance for atmospheric composition and air quality in the Northern Hemisphere.

  1. Precision Predictions for the Primordial Power Spectra from f(R) Models of Inflation

    CERN Document Server

    Brooker, D J; Woodard, R P

    2016-01-01

    We study the power spectra of f(R) inflation using a new technique in which the norm-squared of the mode functions is evolved. Our technique results in excellent analytic approximations for how the spectra depend upon the function $f(R)$. Although the spectra are numerically the same in the Jordan and Einstein frames for the same wave number $k$, they depend upon the geometries of these frames in quite different ways. For example, the power spectra in the two frames are different functions of the number of e-foldings until end of inflation. We discuss how future data on reheating can be used to distinguish f(R) inflation from scalar-driven inflation.

  2. Non-LTE models for synthetic spectra of type Ia supernovae/hot stars with extremely extended atmospheres

    CERN Document Server

    Sauer, D N; Pauldrach, A W A

    2006-01-01

    Realistic atmospheric models that link the properties and the physical conditions of supernova ejecta to observable spectra are required for the quantitative interpretation of observational data of type Ia supernovae (SN Ia) and the assessment of the physical merits of theoretical supernova explosion models. The numerical treatment of the radiation transport - yielding the synthetic spectra - in models of SN Ia ejecta in early phases is usually carried out in analogy to atmospheric models of `normal' hot stars. Applying this analogy indiscriminately leads to inconsistencies in SN Ia models because a diffusive lower boundary, while justified for hot stars, is invalid for hydrogen and helium-deficient supernova ejecta. In type Ia supernovae the radiation field does not thermalize even at large depths, and large optical depths are not reached at all wavelengths. We derive an improved description of the lower boundary that allows a more consistent solution of the radiation transfer in SN Ia and therefore yields m...

  3. gA-driven shapes of electron spectra of forbidden β decays in the nuclear shell model

    Science.gov (United States)

    Kostensalo, Joel; Suhonen, Jouni

    2017-08-01

    The evolution of the shape of the electron spectra of 16 forbidden β- decays as a function of gA was studied using the nuclear shell model in appropriate single-particle model spaces with established, well-tested nuclear Hamiltonians. The β spectra of 94Nb(6+) →94Mo(4+) and 98Tc(6+) →98Ru(4+) were found to depend strongly on gA, which makes them excellent candidates for the determination of the effective value of gA with the spectrum-shape method (SSM). A strong gA dependence is also seen in the spectrum of 96Zr(0+) →96Nb(6+) . This decay could be used for determining the quenching of gA in sixth-forbidden decays in the future, when the measurement of the spectrum becomes experimentally feasible. The calculated shell-model electron spectra of the ground-state-to-ground-state decays of 87Rb, 99Tc, and 137Cs and the decay of 137Cs to the isomeric 11 /2- state in 137Ba were found to be in excellent agreement with the spectra previously calculated using the microscopic quasiparticle-phonon model. This is further evidence of the robust nature of the SSM observed in the previous studies.

  4. Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

    Science.gov (United States)

    Xu, Wenwen; Wu, Fengqi; Zhao, Yanying; Zhou, Ran; Wang, Huigang; Zheng, Xuming; Ni, Bukuo

    2017-03-01

    The isotropic and anisotropic Raman spectra of acetone and deuterated acetone isolated in an argon matrix have been recorded for the understanding of noncoincidence effect (NCE) phenomenon. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. The experimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p) levels based on the proposed model. The experimental identification of the monomer, dimer and trimer are reported here, and the dynamic of the transformation from monomer to aggregated structure can be easily controlled by tuning annealing temperature.

  5. Modeling of the EUV and X-Ray Emission Spectra Induced by the Solar Winds Ions in the Heliosphere

    Science.gov (United States)

    Kharchenko, Vasili

    2005-01-01

    We have carried out investigation of the EUV and X-ray emission spectra induced in interaction between the Solar Wind (SW) and interstellar neutral gas. The spectra of most important SW ions have been computed for the charge-exchange mechanism of X-ray emission using new accurate spectroscopic data from recent laboratory measurements and theoretical calculations. Total spectra have been constructed as a sum of spectra induced in the charge-exchange collisions by individual O(exp q+), C(exp q+), N(exp q+), Ne(exp q+), Mg (exp q+) and Fe(exp q+) ions. Calculations have been performed for X-ray emission from the heliospheric hydrogen and helium gas. X-ray maps of the heliosphere have been computed. The power density of X-ray sources in the heliospheric ecliptic plane is shown for the H gas and for the He gas. Distances from the Sun (0,0) are given in AU. The helium cone is clear seen in the X-ray map of the charge-exchange emission induced by the solar wind. X-ray emission spectra detected by the Chandra X-ray telescope from the "dark" side of Moon has been identified as a X-ray background emission induced by the solar wind from the geocorona. Spectra and intensities of this charge-exchange X-rays have been compared with the heliospheric component of the X-ray background. Observations and modeling of the SW spectra induced from the geocorona indicate a strong presence of emission lines of highly charged oxygen ions. Anisotropy in distribution of heliospheric X-rays has been predicted and calculated for the regions of the fast and slow solar winds.

  6. HEART-RATE-VARIABILITY SPECTRA BASED ON NONEQUIDISTANT SAMPLING - THE SPECTRUM OF COUNTS AND THE INSTANTANEOUS HEART-RATE SPECTRUM

    NARCIS (Netherlands)

    VANSTEENIS, HG; TULEN, JHM; MULDER, LJM

    1994-01-01

    This paper compares two methods to estimate heart rate variability spectra i.e., the spectrum of counts and the instantaneous heart rate spectrum. Contrary to Fourier techniques based on equidistant sampling of the interbeat intervals, the spectrum of counts of the instantaneous heart rate spectrum

  7. HEART-RATE-VARIABILITY SPECTRA BASED ON NONEQUIDISTANT SAMPLING - THE SPECTRUM OF COUNTS AND THE INSTANTANEOUS HEART-RATE SPECTRUM

    NARCIS (Netherlands)

    VANSTEENIS, HG; TULEN, JHM; MULDER, LJM

    This paper compares two methods to estimate heart rate variability spectra i.e., the spectrum of counts and the instantaneous heart rate spectrum. Contrary to Fourier techniques based on equidistant sampling of the interbeat intervals, the spectrum of counts of the instantaneous heart rate spectrum

  8. Hapke modeling of Rhea surface properties through Cassini-VIMS spectra

    Science.gov (United States)

    Ciarniello, M.; Capaccioni, F.; Filacchione, G.; Clark, R.N.; Cruikshank, D.P.; Cerroni, P.; Coradini, A.; Brown, R.H.; Buratti, B.J.; Tosi, F.; Stephan, K.

    2011-01-01

    The surface properties of the icy bodies in the saturnian system have been investigated by means of the Cassini-VIMS (Visual Infrared Mapping Spectrometer) hyperspectral imager which operates in the 0.35-5.1. ??m wavelength range. In particular, we have analyzed 111 full disk hyperspectral images of Rhea ranging in solar phase between 0.08?? and 109.8??. These data have been previously analyzed by Filacchione et al. (Filacchione, G. et al. [2007]. Icarus 186, 259-290; Filacchione, G. et al. [2010]. Icarus 206, 507-523) to study, adopting various "spectral indicators" (such as spectral slopes, band depth, and continuum level), the relations among various saturnian satellites. As a further step we proceed in this paper to a quantitative evaluation of the physical parameters determining the spectrophotometric properties of Rhea's surface. To do this we have applied Hapke (Hapke, B. [1993]. Theory of Reflectance and Emittance Spectroscopy, Topics in Remote Sensing: 3 Springer, Berlin) IMSA model (Isotropic Multiple Scattering Approximation) which allow us to model the phase function at VIS-IR (visible-infrared) wavelengths as well as the spectra taking into account various types of mixtures of surface materials. Thanks to this method we have been able to constrain the size of water ice particles covering the surface, the amount of organic contaminants, the large scale surface roughness and the opposition effect surge. From our analysis it appears that wavelength dependent parameters, e.g. opposition surge width (h) and single-particle phase function parameters (b,. v), are strongly correlated to the estimated single-scattering albedo of particles. For Rhea the best fit solution is obtained by assuming: (1) an intraparticle mixture of crystalline water ice and a small amount (0.4%) of Triton tholin; (2) a monodisperse grain size distribution having a particle diameter am= 38. ??m; and (3) a surface roughness parameter value of 33??. The study of phase function shows

  9. Spitzer IRS Spectra of Luminous 8 micron Sources in the Large Magellanic Cloud: Testing color-based classifications

    CERN Document Server

    Buchanan, Catherine L; Hrivnak, Bruce J; Sahai, Raghvendra

    2009-01-01

    We present archival Spitzer IRS spectra of 19 luminous 8 micron selected sources in the Large Magellanic Cloud (LMC). The object classes derived from these spectra and from an additional 24 spectra in the literature are compared with classifications based on 2MASS/MSX (J, H, K, and 8 micron) colors in order to test the "JHK8" classification scheme (Kastner et al. 2008). The IRS spectra confirm the classifications of 22 of the 31 sources that can be classified under the JHK8 system. The spectroscopic classification of 12 objects that were unclassifiable in the JHK8 scheme allow us to characterize regions of the color-color diagrams that previously lacked spectroscopic verification, enabling refinements to the JHK8 classification system. The results of these new classifications are consistent with previous results concerning the identification of the most infrared-luminous objects in the LMC. In particular, while the IRS spectra reveal several new examples of asymptotic giant branch (AGB) stars with O-rich enve...

  10. X-Ray Reflected Spectra from Accretion Disk Models. III. A Complete Grid of Ionized Reflection Calculations

    Science.gov (United States)

    García, J.; Dauser, T.; Reynolds, C. S.; Kallman, T. R.; McClintock, J. E.; Wilms, J.; Eikmann, W.

    2013-05-01

    We present a new and complete library of synthetic spectra for modeling the component of emission that is reflected from an illuminated accretion disk. The spectra were computed using an updated version of our code XILLVER that incorporates new routines and a richer atomic database. We offer in the form of a table model an extensive grid of reflection models that cover a wide range of parameters. Each individual model is characterized by the photon index Γ of the illuminating radiation, the ionization parameter ξ at the surface of the disk (i.e., the ratio of the X-ray flux to the gas density), and the iron abundance A Fe relative to the solar value. The ranges of the parameters covered are 1.2 law flux. The models are expected to provide an accurate description of the Fe K emission line, which is the crucial spectral feature used to measure black hole spin. A total of 720 reflection spectra are provided in a single FITS file (http://hea-www.cfa.harvard.edu/~javier/xillver/) suitable for the analysis of X-ray observations via the atable model in XSPEC. Detailed comparisons with previous reflection models illustrate the improvements incorporated in this version of XILLVER.

  11. Principal component analysis (PCA)-based k-nearest neighbor (k-NN) analysis of colonic mucosal tissue fluorescence spectra.

    Science.gov (United States)

    Kamath, Sudha D; Mahato, Krishna K

    2009-08-01

    The objective of this study was to verify the suitability of principal component analysis (PCA)-based k-nearest neighbor (k-NN) analysis for discriminating normal and malignant autofluorescence spectra of colonic mucosal tissues. Autofluorescence spectroscopy, a noninvasive technique, has high specificity and sensitivity for discrimination of diseased and nondiseased colonic tissues. Previously, we assessed the efficacy of the technique on colonic data using PCA Match/No match and Artificial Neural Networks (ANNs) analyses. To improve the classification reliability, the present work was conducted using PCA-based k-NN analysis and was compared with previously obtained results. A total of 115 fluorescence spectra (69 normal and 46 malignant) were recorded from 13 normal and 10 malignant colonic tissues with 325 nm pulsed laser excitation in the spectral region 350-600 nm in vitro. We applied PCA to extract the relevant information from the spectra and used a nonparametric k-NN analysis for classification. The normal and malignant spectra showed large variations in shape and intensity. Statistically significant differences were found between normal and malignant classes. The performance of the analysis was evaluated by calculating the statistical parameters specificity and sensitivity, which were found to be 100% and 91.3%, respectively. The results obtained in this study showed good discrimination between normal and malignant conditions using PCA-based k-NN analysis.

  12. Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study.

    Science.gov (United States)

    Shrestha, Kushal; Virgil, Kyle A; Jakubikova, Elena

    2016-07-28

    Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems. As such, accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis. In this work, time-dependent density functional theory (TD-DFT) at the CAM-B3LYP/6-31G* level of theory is employed to produce the theoretical absorption spectra of several tetrapyrrole-based pigments. However, the application of TD-DFT to large systems with several hundreds of atoms can become computationally prohibitive. Therefore, in this study, TD-DFT calculations with reduced orbital spaces (ROSs) that exclude portions of occupied and virtual orbitals are pursued as a viable, computationally cost-effective alternative to conventional TD-DFT calculations. The effects of reducing orbital space size on theoretical spectra are qualitatively and quantitatively described, and both conventional and ROS results are benchmarked against experimental absorption spectra of various tetrapyrrole-based pigments. The orbital reduction approach is also applied to a large natural pigment assembly that comprises the principal light-absorbing component of the reaction center in purple bacteria. Overall, we find that TD-DFT calculations with proper and judicious orbital space reductions can adequately reproduce conventional, full orbital space, TD-DFT results of all pigments studied in this work.

  13. The heliocentric evolution of cometary infrared spectra: results from an organic grain model.

    Science.gov (United States)

    Chyba, C F; Sagan, C; Mumma, M J

    1989-01-01

    Observations of Comets Halley and Wilson reveal an emission feature peaking near 3.4 micrometers, characteristic of C-H stretching in hydrocarbons. We have previously (Chyba and Sagan 1987a, Nature (London) 330, 350-353) fit this feature with a simple two-component thermal emission model for dust in the cometary coma (one component corresponding to large, cool, optically thick particles, the other due to smaller, hotter, organic grains) by employing laboratory spectra of the organic residue produced by the irradiation of carbon-bearing ices. This procedure yields optical depths in agreement with limits from spacecraft data. One remarkable result of such modeling is that at approximately 1 AU emission features at wavelengths longer than 3.4 micrometers are largely overwhelmed (or "diluted") by continuum emission. The large particle optical depth is approximately 10(2) times that of the emitting organics, so that, relative to the continuum, only near the continuum minimum can the emitting organics make a significant contribution. At approximately 1 AU, the 3.4-micrometers feature is the sole feature near that minimum, lying at the intersection of the curves for particle thermal emission and scattered sunlight. Thus, since as a comet moves away from perihelion the intersection of the scattered solar spectrum and the comet's thermal emission spectrum will move to longer wavelengths, we predicted (Chyba and Sagan 1987a) that the 3.4-micrometers feature is diluted while those at longer wavelengths are progressively revealed--so long as the comet retains its coma. We now quantitatively develop this model and find agreement with observational data for Comet Halley for certain plausible values of optical constants. Thus the observed heliocentric evolution of the 3.4-micrometers feature provides information on the composition, and perhaps structure, of the organic grains in Comet Halley. In addition, we argue that the heliocentric evolution of organic features will differ in

  14. 玉米自交系籽粒的遗传距离与其近红外光谱距离和品种鉴别模型性能的关系研究%A Study of the Relationship Among Genetic Distances,NIR Spectra Distances,and NIR-Based Identification Model Performance of the Seeds of Maize Iinbred Lines

    Institute of Scientific and Technical Information of China (English)

    刘旭; 黄华军; 安冬; 贾仕强; 王春英; 刘哲; 顾建成; 翟伟; 李绍明; 张晓东; 朱德海

    2015-01-01

    从玉米自交系种子的遗传距离、近红外光谱距离、品种鉴别模型性能三方面进行分析,探索三者间的关系。采用三组(共15对)遗传关系远近不同的玉米自交系种子作为实验材料,通过简单重复序列(simple sequence repeats,SSR)标记计算自交系种子间的遗传距离;种子的近红外光谱经预处理后降维到主成分分析(principal component analysis,PCA)空间中,计算各个自交系种子样本中心点之间的欧氏距离,作为对应的近红外光谱距离;使用仿生模式识别方法建立鉴别模型,用模型的鉴别正确率评价模型的性能。分析结果表明,自交系种子间遗传距离与近红外光谱距离相关性为0.9868,与模型鉴别正确率的相关性为0.9110,相关性显著。说明近红外光谱可以反映出玉米自交系种子之间的遗传关系,遗传关系的远近影响品种鉴别模型的性能,遗传距离越小,近红外光谱距离越小,模型鉴别能力也越差。实际应用中有望利用近红外光谱技术分析玉米自交系的遗传关系,对遗传育种、品种识别、纯度分选等具有重要意义;且建立品种鉴别模型时,应充分考虑遗传关系较近的玉米自交系对模型性能的影响。%This paper explored the relationship among genetic distances,NIR spectra distances and NIR-based identification model performance of the seeds of maize inbred lines.Using 3 groups (total 15 pairs)of maize inbred lines whose genetic dis-taches are different as experimental materials,we calculates the genetic distance between these seeds with SSR markers and uses Euclidean distance between distributed center points of maize NIR spectrum in the PCA space as the distances of NIR spectrum. BPR method is used to build identification model of inbred lines andthe identification accuracy is used as a measure of model iden-tification performance.The results showed that the

  15. Experimental spectra analysis in THM with the help of simulation based on Geant4 framework

    CERN Document Server

    Li, Chengbo; Zhou, Shuhua; Fu, Yuanyong; Zhou, Jing; Meng, Qiuying; Jiang, Zongjun; Wang, Xiaolian

    2014-01-01

    The Coulomb barrier and electron screening cause difficulties in directly measuring nuclear reaction cross sections of charged particles in astrophysical energies. The Trojan-horse method has been introduced to solve the difficulties as a powerful indirect tool. In order to understand experimental spectra better, Geant4 is employed to simulate the method for the first time. Validity and reliability of the simulation are examined by comparing the experimental data with simulated results. The Geant4 simulation can give useful information to understand the experimental spectra better in data analysis and is beneficial to the design for future related experiments.

  16. Image simulation and a model of noise power spectra across a range of mammographic beam qualities

    Energy Technology Data Exchange (ETDEWEB)

    Mackenzie, Alistair, E-mail: alistairmackenzie@nhs.net; Dance, David R.; Young, Kenneth C. [National Coordinating Centre for the Physics of Mammography, Royal Surrey County Hospital, Guildford GU2 7XX, United Kingdom and Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Diaz, Oliver [Centre for Vision, Speech and Signal Processing, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH, United Kingdom and Computer Vision and Robotics Research Institute, University of Girona, Girona 17071 (Spain)

    2014-12-15

    Purpose: The aim of this work is to create a model to predict the noise power spectra (NPS) for a range of mammographic radiographic factors. The noise model was necessary to degrade images acquired on one system to match the image quality of different systems for a range of beam qualities. Methods: Five detectors and x-ray systems [Hologic Selenia (ASEh), Carestream computed radiography CR900 (CRc), GE Essential (CSI), Carestream NIP (NIPc), and Siemens Inspiration (ASEs)] were characterized for this study. The signal transfer property was measured as the pixel value against absorbed energy per unit area (E) at a reference beam quality of 28 kV, Mo/Mo or 29 kV, W/Rh with 45 mm polymethyl methacrylate (PMMA) at the tube head. The contributions of the three noise sources (electronic, quantum, and structure) to the NPS were calculated by fitting a quadratic at each spatial frequency of the NPS against E. A quantum noise correction factor which was dependent on beam quality was quantified using a set of images acquired over a range of radiographic factors with different thicknesses of PMMA. The noise model was tested for images acquired at 26 kV, Mo/Mo with 20 mm PMMA and 34 kV, Mo/Rh with 70 mm PMMA for three detectors (ASEh, CRc, and CSI) over a range of exposures. The NPS were modeled with and without the noise correction factor and compared with the measured NPS. A previous method for adapting an image to appear as if acquired on a different system was modified to allow the reference beam quality to be different from the beam quality of the image. The method was validated by adapting the ASEh flat field images with two thicknesses of PMMA (20 and 70 mm) to appear with the imaging characteristics of the CSI and CRc systems. Results: The quantum noise correction factor rises with higher beam qualities, except for CR systems at high spatial frequencies, where a flat response was found against mean photon energy. This is due to the dominance of secondary quantum noise

  17. Analysis of accelerator based neutron spectra for BNCT using proton recoil spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wielopolski, L.; Ludewig, H.; Powell, J.R.; Raparia, D.; Alessi, J.G.; Lowenstein, D.I.

    1999-03-01

    Boron Neutron Capture Therapy (BNCT) is a promising binary treatment modality for high-grade primary brain tumors (glioblastoma multiforme, GM) and other cancers. BNCT employs a boron-10 containing compound that preferentially accumulates in the cancer cells in the brain. Upon neutron capture by {sup 10}B energetic alpha particles and triton released at the absorption site kill the cancer cell. In order to gain penetration depth in the brain Fairchild proposed, for this purpose, the use of energetic epithermal neutrons at about 10 keV. Phase 1/2 clinical trials of BNCT for GM are underway at the Brookhaven Medical Research Reactor (BMRR) and at the MIT Reactor, using these nuclear reactors as the source for epithermal neutrons. In light of the limitations of new reactor installations, e.g. cost, safety and licensing, and limited capability for modulating the reactor based neutron beam energy spectra, alternative neutron sources are being contemplated for wider implementation of this modality in a hospital environment. For example, accelerator based neutron sources offer the possibility of tailoring the neutron beams, in terms of improved depth-dose distributions, to the individual and offer, with relative ease, the capability of modifying the neutron beam energy and port size. In previous work new concepts for compact accelerator/target configuration were published. In this work, using the Van de Graaff accelerator the authors have explored different materials for filtering and reflecting neutron beams produced by irradiating a thick Li target with 1.8 to 2.5 MeV proton beams. However, since the yield and the maximum neutron energy emerging from the Li-7(p,n)Be-7 reaction increase with increase in the proton beam energy, there is a need for optimization of the proton energy versus filter and shielding requirements to obtain the desired epithermal neutron beam. The MCNP-4A computer code was used for the initial design studies that were verified with benchmark

  18. ANALYSIS OF ACCELERATOR BASED NEUTRON SPECTRA FOR BNCT USING PROTON RECOIL SPECTROSCOPY

    Energy Technology Data Exchange (ETDEWEB)

    WIELOPOLSKI,L.; LUDEWIG,H.; POWELL,J.R.; RAPARIA,D.; ALESSI,J.G.; LOWENSTEIN,D.I.

    1998-11-06

    Boron Neutron Capture Therapy (BNCT) is a promising binary treatment modality for high-grade primary brain tumors (glioblastoma multiforme, GM) and other cancers. BNCT employs a boron-10 containing compound that preferentially accumulates in the cancer cells in the brain. Upon neutron capture by {sup 10}B energetic alpha particles and triton released at the absorption site kill the cancer cell. In order to gain penetration depth in the brain Fairchild proposed, for this purpose, the use of energetic epithermal neutrons at about 10 keV. Phase I/II clinical trials of BNCT for GM are underway at the Brookhaven Medical Research Reactor (BMRR) and at the MIT Reactor, using these nuclear reactors as the source for epithermal neutrons. In light of the limitations of new reactor installations, e.g. cost, safety and licensing, and limited capability for modulating the reactor based neutron beam energy spectra alternative neutron sources are being contemplated for wider implementation of this modality in a hospital environment. For example, accelerator based neutron sources offer the possibility of tailoring the neutron beams, in terms of improved depth-dose distributions, to the individual and offer, with relative ease, the capability of modifying the neutron beam energy and port size. In previous work new concepts for compact accelerator/target configuration were published. In this work, using the Van de Graaff accelerator the authors have explored different materials for filtering and reflecting neutron beams produced by irradiating a thick Li target with 1.8 to 2.5 MeV proton beams. However, since the yield and the maximum neutron energy emerging from the Li-7(p,n)Be-7 reaction increase with increase in the proton beam energy, there is a need for optimization of the proton energy versus filter and shielding requirements to obtain the desired epithermal neutron beam. The MCNP-4A computer code was used for the initial design studies that were verified with benchmark

  19. Improved quantification of important beer quality parameters based on nonlinear calibration methods applied to FT-MIR spectra.

    Science.gov (United States)

    Cernuda, Carlos; Lughofer, Edwin; Klein, Helmut; Forster, Clemens; Pawliczek, Marcin; Brandstetter, Markus

    2017-01-01

    During the production process of beer, it is of utmost importance to guarantee a high consistency of the beer quality. For instance, the bitterness is an essential quality parameter which has to be controlled within the specifications at the beginning of the production process in the unfermented beer (wort) as well as in final products such as beer and beer mix beverages. Nowadays, analytical techniques for quality control in beer production are mainly based on manual supervision, i.e., samples are taken from the process and analyzed in the laboratory. This typically requires significant lab technicians efforts for only a small fraction of samples to be analyzed, which leads to significant costs for beer breweries and companies. Fourier transform mid-infrared (FT-MIR) spectroscopy was used in combination with nonlinear multivariate calibration techniques to overcome (i) the time consuming off-line analyses in beer production and (ii) already known limitations of standard linear chemometric methods, like partial least squares (PLS), for important quality parameters Speers et al. (J I Brewing. 2003;109(3):229-235), Zhang et al. (J I Brewing. 2012;118(4):361-367) such as bitterness, citric acid, total acids, free amino nitrogen, final attenuation, or foam stability. The calibration models are established with enhanced nonlinear techniques based (i) on a new piece-wise linear version of PLS by employing fuzzy rules for local partitioning the latent variable space and (ii) on extensions of support vector regression variants (-PLSSVR and ν-PLSSVR), for overcoming high computation times in high-dimensional problems and time-intensive and inappropriate settings of the kernel parameters. Furthermore, we introduce a new model selection scheme based on bagged ensembles in order to improve robustness and thus predictive quality of the final models. The approaches are tested on real-world calibration data sets for wort and beer mix beverages, and successfully compared to

  20. A Study of the Elements Copper through Uranium in Sirius A: Contributions from STIS and Ground-Based Spectra

    Science.gov (United States)

    Cowley, C. R.; Ayres, T. R.; Castelli, F.; Gulliver, A. F.; Monier, R.; Wahlgren, G. M.

    2016-08-01

    We determine abundances or upper limits for all of the 55 stable elements from copper to uranium for the A1 Vm star Sirius. The purpose of the study is to assemble the most complete picture of elemental abundances with the hope of revealing the chemical history of the brightest star in the sky, apart from the Sun. We also explore the relationship of this hot metallic-line (Am) star to its cooler congeners, as well as the hotter, weakly- or non-magnetic Mercury-manganese (HgMn) stars. Our primary observational material consists of Hubble Space Telescope (HST) spectra taken with the Space Telescope Imaging Spectrograph in the ASTRAL project. We have also used archival material from the COPERNICUS satellite, and from the HST Goddard High-Resolution Spectrograph, as well as ground-based spectra from Furenlid, Westin, Kurucz, Wahlgren, and their coworkers, ESO spectra from the UVESPOP project, and NARVAL spectra retrieved from PolarBase. Our analysis has been primarily by spectral synthesis, and in this work we have had the great advantage of extensive atomic data unavailable to earlier workers. We find most abundances as well as upper limits range from 10 to 100 times above solar values. We see no indication of the huge abundance excesses of 1000 or more that occur among many chemically peculiar stars of the upper main sequence. The picture of Sirius as a hot Am star is reinforced.

  1. Analysis of the electronic, IR, and 1H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene

    Science.gov (United States)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Sun, V.-H.; Grigoras, M.

    2016-09-01

    Two types of conjugated oligomers based on 4,4'-triphenylamine vinylene have been synthesized and characterized by the methods of IR, UV-visible, and 1H NMR spectroscopy. The corresponding spectra have also been simulated theoretically at the density functional theory level with application of the B3LYP and BMK hybrid exchange-correlation functionals. A comparative analysis of the experimental and theoretical spectra of polymers and oligomers has revealed regularities of the manifestation of spectral signals depending on the conjugation chain length and the presence of a substituent in the triphenylamine core. It has been established, in particular, that the absolute intensity of IR bands satisfies a linear dependence with increase in the degree of polymerization; however, no frequency shift is observed at the same time. The position of the main peak in electron absorption spectra demonstrates the bathochromic shift with an increase in the oligomeric chain length due to the narrowing of the energy gap between the boundary molecular orbitals. Based on the theoretical estimation of the hydrogen atoms chemical shifts, the signals of various protons types in the strongly broadened experimental 1H NMR spectra of the bis-(4-iodine phenyl)-phenylamine and N,N-bis-(4-iodine phenyl)-4'-(phenylethynyl)-phenylamine polymerization products have also been identified.

  2. A study of the elements copper through uranium in Sirius A: Contributions from STIS and ground-based spectra

    CERN Document Server

    Cowley, Charles R; Castelli, Fiorella; Gulliver, Austin F; Monier, Richard; Wahlgren, Glenn

    2016-01-01

    We determine abundances or upper limits for all of the 55 stable elements from copper to uranium for the A1 Vm star Sirius. The purpose of the study is to assemble the most complete picture of elemental abundances with the hope of revealing the chemical history of the brightest star in the sky, apart from the Sun. We also explore the relationship of this hot metallic-line (Am) star to its cooler congeners, as well as the hotter, weakly- or non-magnetic mercury-manganese (HgMn) stars. Our primary observational material consists of {\\em Hubble Space Telescope} ($HST$) spectra taken with the Space Telescope Imaging Spectrograph (STIS) in the ASTRAL project. We have also used archival material from the %\\citep/{ayr10}. $COPERNICUS$ satellite, and from the $HST$ Goddard High-Resolution Spectrograph (GHRS), as well as ground-based spectra from Furenlid, Westin, Kurucz, Wahlgren, and their coworkers, ESO spectra from the UVESPOP project, and NARVAL spectra retrieved from PolarBase. Our analysis has been primarily by...

  3. Web Based VRML Modelling

    NARCIS (Netherlands)

    Kiss, S.

    2001-01-01

    Presents a method to connect VRML (Virtual Reality Modeling Language) and Java components in a Web page using EAI (External Authoring Interface), which makes it possible to interactively generate and edit VRML meshes. The meshes used are based on regular grids, to provide an interaction and modeling

  4. A non-LTE kinetic model for quick analysis of K-shell spectra from Z-pinch plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Li, J., E-mail: s.duan@163.com; Huang, X. B., E-mail: s.duan@163.com; Cai, H. C., E-mail: s.duan@163.com; Yang, L. B., E-mail: s.duan@163.com; Xie, W. P., E-mail: s.duan@163.com; Duan, S. C., E-mail: s.duan@163.com [Key Lab of Pulsed Power, Institute of Fluid Physics, CAEP, P.O. Box 919-108, Mianyang, Sichuan 621999 (China)

    2014-12-15

    Analyzing and modeling K-shell spectra emitted by low-to moderate-atomic number plasma is a useful and effective way to retrieve temperature density of z-pinch plasmas. In this paper, a non-LTE population kinetic model for quick analysis of K-shell spectra was proposed. The model contains ionization stages from bare nucleus to neutral atoms and includes all the important atomic processes. In the present form of the model, the plasma is assumed to be both optically thin and homogeneous with constant temperature and density, and only steady-state situation is considered. According to the detailed calculations for aluminum plasmas, contours of ratios of certain K-shell lines in electron temperature and density plane as well as typical synthesized spectra were presented and discussed. The usefulness of the model is demonstrated by analyzing the spectrum from a neon gas-puff Z-pinch experiment performed on a 1 MA pulsed-power accelerator.

  5. Clustering Pre-equilibrium Model Analysis for Nucleon-induced Alpha-particle Spectra up to 200 MeV

    Directory of Open Access Journals (Sweden)

    Watanabe Y.

    2012-02-01

    Full Text Available The clustering exciton model of Iwamoto and Harada is applied to the analysis of pre-equilibrium (N, xα energy spectra for medium-to-heavy nuclei up to 200 MeV. In this work, we calculate alpha-particle formation factors without any approximations that appear in the original model. The clustering process is also considered in both the primary and second pre-equilibrium emissions. We optimize the exciton and the clustering model parameters simultaneously by looking at the experimental (N, xN and (N, xα energy spectra. The experimental alpha-particle spectra are well reproduced with a unique set of clustering model parameters, which is independent of incident neutrons/protons. The present analysis also implies that the clustering model parameter is not so different between the medium and heavy nuclei. Our calculations reproduce experimental data generally well up to the incident energy of ~150 MeV, but underestimations are seen above this energy.

  6. Physical Properties of Young Brown Dwarfs and Very Low-Mass Stars Inferred from High-Resolution Model Spectra

    CERN Document Server

    Rice, Emily L; McLean, Ian S; Prato, L; Kirkpatrick, J Davy

    2009-01-01

    By comparing near-infrared spectra with atmosphere models, we infer the effective temperature, surface gravity, projected rotational velocity, and radial velocity for 21 very-low-mass stars and brown dwarfs. The unique sample consists of two sequences in spectral type from M6-M9, one of 5-10 Myr objects and one of >1 Gyr field objects. A third sequence is comprised of only ~M6 objects with ages ranging from 1 Gyr. Spectra were obtained in the J band at medium (R~2,000) and high (R~20,000) resolutions with NIRSPEC on the Keck II telescope. Synthetic spectra were generated from atmospheric structures calculated with the PHOENIX model atmosphere code. Using multi-dimensional least-squares fitting and Monte Carlo routines we determine the best-fit model parameters for each observed spectrum and note which spectral regions provide consistent results. We identify successes in the reproduction of observed features by atmospheric models, including pressure-broadened KI lines, and investigate deficiencies in the model...

  7. Modelling the high mass accretion rate spectra of GX 339-4: Black hole spin from reflection?

    CERN Document Server

    Kolehmainen, Mari; Trigo, Maria Diaz

    2011-01-01

    We extract all the XMM-Newton EPIC pn burst mode spectra of GX 339-4, together with simultaneous/contemporaneous RXTE data. These include three disc dominated and two soft intermediate spectra, and the combination of broad bandpass/moderate spectral resolution gives some of the best data on these bright soft states in black hole binaries. The disc dominated spectra span a factor three in luminosity, and all show that the disc emission is broader than the simplest multicolour disc model. This is consistent with the expected relativistic smearing and changing colour temperature correction produced by atomic features in the newest disc models. However, these models do not match the data at the 5 per cent level as the predicted atomic features are not present in the data, perhaps indicating that irradiation is important even when the high energy tail is weak. Whatever the reason, this means that the data have smaller errors than the best physical disc models, forcing use of more phenomenological models for the di...

  8. Alcohols' Classification by Infrared Spectra Segment Based on Support Vector Machines

    Institute of Scientific and Technical Information of China (English)

    Wei XIE; Fu Sheng NIE; Meng Long LI; Guang Ming LI; Min Chun LU

    2006-01-01

    This paper studies various classifiers to identify primary, secondary or tertiary alcohols by using segmental spectra and their combinations to support vector machines (SVMs). The results showed that the O-H in-plane bending absorption contributed most to identification their substitute. This conclusion disagrees with related known research results.

  9. A new solar carbon abundance based on non-LTE CN molecular spectra

    Science.gov (United States)

    Mount, G. H.; Linsky, J. L.

    1975-01-01

    A detailed non-LTE analysis of solar CN spectra strongly suggest a revised carbon abundance for the sun. We recommend a value of log carbon abundance = 8.35 plus or minus 0.15 which is significantly lower than the presently accepted value of log carbon abundance = 8.55. This revision may have important consequences in astrophysics.

  10. Detailed dynamic solid oxide fuel cell modeling for electrochemical impedance spectra simulation

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Ph. [Laboratory of Steam Boilers and Thermal Plants, School of Mechanical Engineering, Thermal Engineering Section, National Technical University of Athens, Heroon Polytechniou 9, 15780 Athens (Greece); Panopoulos, K.D. [Institute for Solid Fuels Technology and Applications, Centre for Research and Technology Hellas, 4th km. Ptolemais-Mpodosakeio Hospital, Region of Kouri, P.O. Box 95, GR 502, 50200 Ptolemais (Greece)

    2010-08-15

    This paper presents a detailed flexible mathematical model for planar solid oxide fuel cells (SOFCs), which allows the simulation of steady-state performance characteristics, i.e. voltage-current density (V-j) curves, and dynamic operation behavior, with a special capability of simulating electrochemical impedance spectroscopy (EIS). The model is based on physico-chemical governing equations coupled with a detailed multi-component gas diffusion mechanism (Dusty-Gas Model (DGM)) and a multi-step heterogeneous reaction mechanism implicitly accounting for the water-gas-shift (WGS), methane reforming and Boudouard reactions. Spatial discretization can be applied for 1D (button-cell approximation) up to quasi-3D (full size anode supported cell in cross-flow configuration) geometries and is resolved with the finite difference method (FDM). The model is built and implemented on the commercially available modeling and simulations platform gPROMS trademark. Different fuels based on hydrogen, methane and syngas with inert diluents are run. The model is applied to demonstrate a detailed analysis of the SOFC inherent losses and their attribution to the EIS. This is achieved by means of a step-by-step analysis of the involved transient processes such as gas conversion in the main gas chambers/channels, gas diffusion through the porous electrodes together with the heterogeneous reactions on the nickel catalyst, and the double-layer current within the electrochemical reaction zone. The model is an important tool for analyzing SOFC performance fundamentals as well as for design and optimization of materials' and operational parameters. (author)

  11. Simulation of polar atmospheric microwave and sub-millimetre spectra for characterizing potential new ground-based observations

    Science.gov (United States)

    Newnham, David; Turner, Emma; Ford, George; Pumphrey, Hugh; Withington, Stafford

    2016-04-01

    Advanced detector technologies from the fields of astronomy and telecommunications are offering the potential to address key atmospheric science challenges with new instrumental methods. Adoption of these technologies in ground-based passive microwave and sub-millimetre radiometry could allow new measurements of chemical species and winds in the polar middle atmosphere for verifying meteorological data-sets and atmospheric models. A site study to assess the feasibility of new polar observations is performed by simulating the downwelling clear-sky submillimetre spectrum over 10-2000 GHz (30 mm to 150 microns) at two Arctic and two Antarctic locations under different seasonal and diurnal conditions. Vertical profiles for temperature, pressure and 28 atmospheric gases are constructed by combining radiosonde, meteorological reanalysis, and atmospheric chemistry model data. The sensitivity of the simulated spectra to the choice of water vapour continuum model and spectroscopic line database is explored. For the atmospheric trace species hypobromous acid (HOBr), hydrogen bromide (HBr), perhydroxyl radical (HO2) and nitrous oxide (N2O) the emission lines producing the largest change in brightness temperature are identified and minimum integration times and maximum receiver noise temperatures estimated. The optimal lines for all species are shown to vary significantly between location and scenario, strengthening the case for future hyperspectral instruments that measure over a broad frequency range. We also demonstrate the feasibility of measuring horizontal wind profiles above Halley station, Antarctica with time resolution as high as 0.5hr using simulated spectroradiometric observations of Doppler-shifted ozone (O3) and carbon monoxide (CO) lines in the 230-250 GHz region. The techniques presented provide a framework that can be applied to the retrieval of additional atmospheric parameters and be taken forward to simulate and guide the design of future microwave and sub

  12. MCNP modelling of scintillation-detector gamma-ray spectra from natural radionuclides

    NARCIS (Netherlands)

    Hendriks, Peter; Maucec, M; de Meijer, RJ

    2002-01-01

    gamma-ray spectra of natural radionuclides are simulated for a BGO detector in a borehole geometry using the Monte Carlo code MCNP. All gamma-ray emissions of the decay of K-40 and the series of Th-232 and U-238 are used to describe the source. A procedure is proposed which excludes the time-consumi

  13. Modelling the In Situ Infrared Reflection-Absorption Spectra of the Diffuse Layer

    Science.gov (United States)

    1989-05-01

    Absorption Spectra of the Diffuse Layer by P.W. Faguy, S. McCullough and W.R. Fawcett Prepared for Presentation at The Electrochemical Society Meeting Los...Research 800 N. Quincy Arlington, VA 22217-5000 ,a. IL bgm. Nme Prepared for Presentation at: The- Electrochemical Society Meeting, Los Angeles, CA, May

  14. Modelling of the Noise Spectra of Axial Flow Fans in a Free Field

    Science.gov (United States)

    Wu, S. F.; Su, S. G.; Shah, H. S.

    1997-03-01

    This paper presents a semi-empirical formula for predicting the noise spectra of axial flow fans in a free field. The basic assumption made in deriving this formula is that sound radiation from an axial flow fan in a free field is primarily due to the fluctuating pressure exerted on the fan blade surface. This fluctuating pressure is correlated to the lift force per unit length acting on the fan blade, and is subsequently approximated by pressure pulses that decay both in space and time. Accordingly, the radiated acoustic pressure is expressed in terms of superposition of contributions from these pressure pulses, and the line spectrum is obtained by taking a Fourier series expansion. To simulate the narrow and broad band sound spectra, a normal distribution-like shape function is designed which divides the frequency into consecutive bands centered at the blade passage frequency and its harmonics. The amplitude of this shape function at the center frequency of each band is unity but decays exponentially. The decay rate decreases with an increase in the number of bands. Thus, at high frequencies the narrow bands merge to form broad band-like spectra. The noise spectra thus obtained are compared with the measured ones from four different types of axial flow fans running under various conditions, and a favorable agreement in each case is obtained.

  15. The Far-Ultraviolet Spectra of TW Hya. II. Models of H2 Fluorescence in a Disk

    CERN Document Server

    Herczeg, G J; Linsky, J L; Valenti, J A; Johns-Krull, C M; Herczeg, Gregory J.; Wood, Brian E.; Linsky, Jeffrey L.; Valenti, Jeff A.; Johns-Krull, Chris M.

    2004-01-01

    We measure the temperature of warm gas at planet-forming radii in the disk around the classical T Tauri star (CTTS) TW Hya by modelling the H2 fluorescence observed in HST/STIS and FUSE spectra. Strong Ly-alpha emission irradiates a warm disk surface within 2 AU of the central star and pumps certain excited levels of H2. We simulate a 1D plane-parallel atmosphere to estimate fluxes for the 140 observed H2 emission lines and to reconstruct the Ly-alpha emission profile incident upon the warm H2. The excitation of H2 can be determined from relative line strengths by measuring self-absorption in lines with low-energy lower levels, or by reconstructing the Ly-alpha profile incident upon the warm H2 using the total flux from a single upper level and the opacity in the pumping transition. Based on those diagnostics, we estimate that the warm disk surface has a column density of log N(H2)=18.5^{+1.2}_{-0.8}, a temperature T=2500^{+700}_{-500} K, and a filling factor of H2, as seen by the source of Ly-alpha emission,...

  16. Characterizing some gossypol and gossypolone Schiff's bases by studying their fragmentation patterns with electrospray ionization tandem mass spectra

    Institute of Scientific and Technical Information of China (English)

    Long Zhang; Xing Xin Cao; Hai Xia Jiang; Biao Jiang; Yu Xin Cui

    2009-01-01

    To investigate the structural form of gossypol and gossypolone Schiff's bases, seven relevant Schiff's bases were synthesized and the eleetrospray ionization-tandem mass spectrometry (ESI-MS/MS) with low-energy collision-induced dissociation was used to analyze their fragmentations. A common fragmentation pathway with the loss of RNH2 from those schiff's bases quasi-molecular ions was observed and proposed on the basis of their MS/MS spectra data. This common pathway indicated that those Schiff's bases existed mainly as the enamine form not the imine form previously showed in most reports.

  17. Rapidity-dependent spectra from a single-freeze-out model of relativistic heavy-ion collisions

    Science.gov (United States)

    Biedroń, Bartłomiej; Broniowski, Wojciech

    2007-05-01

    An extension of the single-freeze-out model with thermal and geometric parameters dependent on the spatial rapidity, α∥, is used to describe the rapidity and transverse-momentum spectra of pions, kaons, protons, and antiprotons measured at the Relativistic Heavy Ion Collider at sNN=200GeV by the BRAHMS Collaboration. THERMINATOR is used to perform the necessary simulation, which includes all resonance decays. The result of the fit to the rapidity spectra in the range of the BRAHMS data is the expected growth of the baryon and strange chemical potentials with the magnitude of α∥, whereas the freeze-out temperature is kept fixed. The value of the baryon chemical potential at α∥~3, which is the relevant region for particles detected at the BRAHMS forward rapidity y~3, is about 200GeV, i.e., lies in the range of the values obtained for the highest SPS energy. The chosen geometry of the fireball has a decreasing transverse size as the magnitude of α∥ is increased, which also corresponds to decreasing transverse flow. This feature is verified by reproducing the transverse momentum spectra of pions and kaons at various rapidities. The strange chemical potential obtained from the fit to the K+/K- ratio is such that the local strangeness density in the fireball is compatible with zero. The resulting rapidity spectra of net protons are described qualitatively in the model. As a result of the study, the knowledge of the “topography” of the fireball is achieved, making other calculations possible. As an example, we give predictions for the rapidity spectra of hyperons.

  18. Controls on benthic biomass size spectra in shelf and deep-sea sediments – a modelling study

    Directory of Open Access Journals (Sweden)

    B. A. Kelly-Gerreyn

    2011-08-01

    Full Text Available Factors controlling biomass distributions in marine benthic organisms (meio- to macro-fauna, 1 μg–32 mg wet weight were investigated through observations and allometric modelling. Biomass (and abundance size spectra were measured at three locations: the Faroe-Shetland Channel in the north-east Atlantic (FSC, water depth 1600 m, September 2000; the Fladen Ground in the North Sea (FG, 150 m, September 2000; and the hypoxic Oman Margin (OM, 500 m, September 2002 in the Arabian Sea. Biomass increased with body size through a power law at FG (allometric exponent, b = 0.16 and at FSC (b = 0.32, but less convincingly at OM (b was not significantly different from −1/4 or 0. Our results question the assumption that metazoan biomass spectra are bimodal in marine sediments.

    The model incorporated 16 metazoan size classes, as derived from the observed spectra, all reliant on a common detrital food pool. All physiological (ingestion, mortality, assimilation and respiration parameters scaled to body size following optimisation to the data at each site, the resulting values being consistent within expectations from the literature. For all sites, body size related changes in mortality played the greatest role in determining the trend of the biomass size spectra. The body size trend in the respiration rate was most sensitive to allometry in both mortality and ingestion, and the trend in body size spectra of the production: biomass ratio was explained by the allometry in ingestion.

    Our results suggest that size-scaling mortality and ingestion are important factors determining the distribution of biomass across the meiofauna to macrofauna size range in marine sedimentary communities, in agreement with the general observation that biomass tends to accumulates in larger rather than smaller size classes in these environments.

  19. The impact of modelling errors on interferometer calibration for 21 cm power spectra

    Science.gov (United States)

    Ewall-Wice, Aaron; Dillon, Joshua S.; Liu, Adrian; Hewitt, Jacqueline

    2017-09-01

    We study the impact of sky-based calibration errors from source mismodelling on 21 cm power spectrum measurements with an interferometer and propose a method for suppressing their effects. While emission from faint sources that are not accounted for in calibration catalogues is believed to be spectrally smooth, deviations of true visibilities from model visibilities are not, due to the inherent chromaticity of the interferometer's sky response (the 'wedge'). Thus, unmodelled foregrounds, below the confusion limit of many instruments, introduce frequency structure into gain solutions on the same line-of-sight scales on which we hope to observe the cosmological signal. We derive analytic expressions describing these errors using linearized approximations of the calibration equations and estimate the impact of this bias on measurements of the 21 cm power spectrum during the epoch of reionization. Given our current precision in primary beam and foreground modelling, this noise will significantly impact the sensitivity of existing experiments that rely on sky-based calibration. Our formalism describes the scaling of calibration with array and sky-model parameters and can be used to guide future instrument design and calibration strategy. We find that sky-based calibration that downweights long baselines can eliminate contamination in most of the region outside of the wedge with only a modest increase in instrumental noise.

  20. Algorithm comparison and benchmarking using a parallel spectra transform shallow water model

    Energy Technology Data Exchange (ETDEWEB)

    Worley, P.H. [Oak Ridge National Lab., TN (United States); Foster, I.T.; Toonen, B. [Argonne National Lab., IL (United States)

    1995-04-01

    In recent years, a number of computer vendors have produced supercomputers based on a massively parallel processing (MPP) architecture. These computers have been shown to be competitive in performance with conventional vector supercomputers for some applications. As spectral weather and climate models are heavy users of vector supercomputers, it is interesting to determine how these models perform on MPPS, and which MPPs are best suited to the execution of spectral models. The benchmarking of MPPs is complicated by the fact that different algorithms may be more efficient on different architectures. Hence, a comprehensive benchmarking effort must answer two related questions: which algorithm is most efficient on each computer and how do the most efficient algorithms compare on different computers. In general, these are difficult questions to answer because of the high cost associated with implementing and evaluating a range of different parallel algorithms on each MPP platform.

  1. Infrared and vibrational CD spectra of partially solvated alpha-helices: DFT-based simulations with explicit solvent.

    Science.gov (United States)

    Turner, David R; Kubelka, Jan

    2007-02-22

    Theoretical simulations are used to investigate the effects of aqueous solvent on the vibrational spectra of model alpha-helices, which are only partly exposed to solvent to mimic alpha-helices in proteins. Infrared absorption (IR) and vibrational circular dichroism (VCD) amide I' spectra for 15-amide alanine alpha-helices are simulated using density functional theory (DFT) calculations combined with the property transfer method. The solvent is modeled by explicit water molecules hydrogen bonded to the solvated amide groups. Simulated spectra for two partially solvated model alpha-helices, one corresponding to a more exposed and the other to a more buried structure, are compared to the fully solvated and unsolvated (gas phase) simulations. The dependence of the amide I spectra on the orientation of the partially solvated helix with respect to the solvent and effects of solvation on the amide I' of 13C isotopically substituted alpha-helices are also investigated. The partial exposure to solvent causes significant broadening of the amide I' bands due to differences in the vibrational frequencies of the explicitly solvated and unsolvated amide groups. The different degree of partial solvation is reflected primarily in the frequency shifts of the unsolvated (buried) amide group vibrations. Depending on which side of the alpha-helix is exposed to solvent, the simulated IR band-shapes exhibit significant changes, from broad and relatively featureless to distinctly split into two maxima. The simulated amide I' VCD band-shapes for the partially solvated alpha-helices parallel the broadening of the IR and exhibit more sign variation, but generally preserve the sign pattern characteristic of the alpha-helical structures and are much less dependent on the alpha-helix orientation with respect to the solvent. The simulated amide I' IR spectra for the model peptides with explicitly hydrogen-bonded water are consistent with the experimental data for small alpha-helical proteins

  2. Manual for spktbib: A pc-based catalogue of neutron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Naismith, O.F.; Siebert, B.R.L.

    1996-02-01

    The spectral fluence response of practicable neutron dosemeters for routine use generally does not match the energy dependence of radiation protection quantities such as the ambient dose equivalent H(star)(10). As a consequence, significant errors may be encountered when monitoring in a neutron energy spectrum different from that in which the dosemeter has been calibrated. A collaborative CEC-supported project has been undertaken to develop new neutron calibration fields with energy spectra similar to those found in the working environment. As a first step, a database of neutron spectra and instrument and dosimetric response functions has been prepared. A program package has been developed to assist the collection and manipulation of these data. The features of the programs are described and examples for dosimetric applications are given. This report constitutes an instruction manual for the package.

  3. Manual for SPKTBIB: a PC-based catalogue of neutron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Siebert, B.R.L. [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany); Naismith, O.F.

    1996-02-01

    The spectral fluence response of practicable neutron dosemeters for routine use generally does not match the energy dependence of radiation protection quantities such as the ambient dose equivalent H*(10). As a consequence, significant errors may be encountered when monitoring in a neutron energy spectrum different from that in which the dosemeter has been calibrated. A collaborative CEC-supported project has been undertaken to develop new neutron calibration fields with energy spectra similar to those found in the working environment. As a first step, a database of neutron spectra and instrument and dosimetric response functions has been prepared. A program package has been developed to assist the collection and manipulation of these data. The features of the programs are described and examples for dosimetric applications are given. This report constitutes an instruction manual for the package. (Author).

  4. Analytical reconstruction of isotropic turbulence spectra based on the Gaussian transform

    OpenAIRE

    Wohlbrandt, Attila; Hu, Nan; Guerin, Sebastien; Ewert, Roland

    2015-01-01

    The Random Particle Mesh (RPM) method used to simulate turbulence-induced broadband noise in several aeroacoustic applications is extended to realise isotropic turbulence spectra. With this method turbulent fluctuations are synthesised by filtering white noise with a Gaussian filter kernel that in turn gives a Gaussian spectrum. The Gaussian function is smooth and its derivatives and integrals are again Gaussian functions. The Gaussian filter is efficient and finds wide-spread applications in...

  5. Research on the discrimination methods of algae based on the fluorescence excitation spectra

    Institute of Scientific and Technical Information of China (English)

    HU Xupeng; SU Rongguo; ZOU Weiming; REN Shijun; WANG Hongtao; CHAI Xiaoping; WANG Yiming

    2010-01-01

    The excitation spectra of chlorophyll(Chl)fluorescence can be used to differentiate phytoplankton populations at phylum level in vivo and in situ within a few minutes.The investigated phytoplankton divisions(Dinophyta,Bacillariophyta,Chrysophyta,Cyanophyta,Cryptophyta,Chlorophyta)are each characterized by a specific composition of photosynthetic antenna pigments and,consequently,by a specific excitation spectrum of the Chl fluorescence.Norm excitation spectra(emission of 680 nm and excitation of 400-600 nm)of every division were obtained from several species per division by a F4500 fluorescence spectrophotometer.Fisher's linear discriminant analysis of the norm spectra shows that the divisions could be discriminated.The discrimination method,established by multivariate linear regression and weighted least squares,was used to differentiate the phytoplankton samples cultured in the laboratory and samples collected from the Jiaozhao Bay at division level.The correctly discriminated samples were more than 94% for single algal species ones,more than 84% for simulatively mixed ones,more than 83% for real mixed ones and 100% for samples collected from the Jiaozhou Bay for the dominant species.The method for phytoplankton differentiation described here can be applied to routine checking by fluorescence spectrophotometer,and benefit the monitoring and supervision tasks related to phytoplankton populations in the marine environments.

  6. RECOVERING FOSSIL RECORDS FROM GALAXY SPECTRA USING A 2D DYNAMICAL BASE

    Directory of Open Access Journals (Sweden)

    J. Mateu

    2009-01-01

    chemical composition. Nevertheless, the components of this linear combination, that is the spectra of the stellar population represented as a vector in a N-dimensional space (elements of the basis, are almost parallel in spite of being linearly independent and this, combined with the uncertainties of the observed spectra causes that di erent star formation histories reproduce the same observed spectrum. The amount of information that can be extracted will essentially depend on the signal to noise ratio and wavelength interval of the observed spectrum. Until now the algorithms to recover the star formation history from observed spectra use a static basis with a number of elements between 8 and 125. When increasing the number of basis elements it certainly improves the tting of the observed spectrum but also it increases the degeneration of the solution signi cantly, making very difficult the interpretation of the results. In this work we developed a new algorithm with a dynamical (not static basis of only 2 elements which is used to recover both the coefficients of the linear combination and the age of the basis vectors. We made some simulations designed to test the algorithm obtaining excellent, high quality ttings with easy to interpret results and very well de ned uncertainties.

  7. Between-event and between-station variability observed in the Fourier and response spectra domains: comparison with seismological models

    Science.gov (United States)

    Bindi, D.; Spallarossa, D.; Pacor, F.

    2017-08-01

    In this study, we analyse a regional data set composed by about 9000 waveforms from 231 earthquakes in the magnitude range from 3 to 6 and recorded in central Italy in the time period 2008-2013. We derive a seismological model whose source, attenuation and site parameters are used to explain the ground motion variability associated with a set of ground motion prediction equation (GMPE) calibrated ad hoc for both Fourier and acceleration response spectra. The main results are the following: (1) the between-event residuals δΒe show a clear dependence on the stress drop for frequencies above 2 Hz; (2) the standard deviation τ of δΒe is strongly reduced (up to 80 per cent) by introducing in the functional form the stress drop values estimated from each source spectrum; (3) the standard deviation τ depends on the magnitude scale used to calibrate the GMPE: while the moment magnitude better describes the source variability at low frequency, the local magnitude better capture the source-related ground motion variability at frequencies larger than 2 Hz; (4) for frequencies higher than 10 Hz, the observed increase of τ with frequency correlate well with the attenuation parameter ksource, computed from the high-frequency slope of the source spectra. Regarding the station-to-station residuals δS2S, their frequency dependency is in good agreement with the site amplifications extracted from the S-wave spectra. Finally, while the overall dependences of the ground motion variability on seismological parameters are similar when observed either in the Fourier or in the response spectra domains (e.g. the dependency of the between event on stress drop), differences in the results suggest that the response spectra do not allow to fully capture the ground motion variability, as well as the site amplifications, at high frequencies.

  8. Effects of oxygen on EPR spectra of nitroxide spin-label probes of model membranes

    Science.gov (United States)

    Popp, Carol A.; Hyde, James S.

    The use of a methylpentene polymer, TPX, for construction of sample containers that allow easy equilibration of electron paramagnetic resonance samples with nitrogen is described. The effects of oxygen-dependent shortening of the electron spin relaxation times of nitroxide spin labels were studied in dispersions of dimyristoylphosphatidylcholine (DMPC) and dipalmitoylphosphatidylchohne (DPPC). First-harmonic, in-phase, absorption spectra of deoxygenated samples of 2-(14-carboxytetradecyl)-2-ethyl-4,4-dimethyl-3-oxazolidinyloxyl (16SASL) in DMPC display decreased linewidths and increased peak-to-peak heigths and resolution of 13C splittings. Continuous-wave (cw) saturation studies of 16SASL/DMPC and both lipid- and aqueous-phase components of 2,2,6,6-tetramethyl-piperidinooxyl (Tempo) partitioned into DPPC show that the rf field at which the signal intensity is maximized decreases when aerated samples are equilibrated with nitrogen. Second-harmonic, out-of-phase, absorption (saturation transfer) spectra of deoxygenated samples of 16SASUDMPC at -22°C and 2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxyl (5SASL) in DPPC at 35°C display increased signal intensity and lineshape changes. Electron-electron double resonance (ELDOR) spectra display much greater ELDOR reduction in signal intensity when a deoxygenated sample of 16SASL/DMPC is used. Our results indicate that the routine use of deoxygenated samples in biologically relevant studies using spin-label probes should be considered.

  9. The Impact of Modeling Errors on Interferometer Calibration for 21 cm Power Spectra

    CERN Document Server

    Ewall-Wice, Aaron; Liu, Adrian; Hewitt, Jacqueline

    2016-01-01

    We study the impact of sky-based calibration errors from source mismodeling on 21 cm power spectrum measurements with an interferometer and propose a method for suppressing their effects. While emission from faint sources that are not accounted for in calibration catalogs is believed to be spectrally smooth, deviations of true visibilities from model visibilities are not, due to the inherent chromaticity of the interferometer's sky-response (the "wedge"). Thus, unmodeled foregrounds at the $\\approx 1$ mJy level introduce frequency structure into gain solutions on the same line-of-sight scales on which we hope to observe the cosmological signal. We derive analytic expressions describing these errors using linearized approximations of the calibration equations and determine the impact of this bias on measurements of the 21 cm power spectrum during the Epoch of Reionization (EoR). Given our current precision in primary beam and foreground modeling, this noise will significantly impact the sensitivity of existing...

  10. A multivariate regression model for detection of fumonisins content in maize from near infrared spectra.

    Science.gov (United States)

    Giacomo, Della Riccia; Stefania, Del Zotto

    2013-12-15

    Fumonisins are mycotoxins produced by Fusarium species that commonly live in maize. Whereas fungi damage plants, fumonisins cause disease both to cattle breedings and human beings. Law limits set fumonisins tolerable daily intake with respect to several maize based feed and food. Chemical techniques assure the most reliable and accurate measurements, but they are expensive and time consuming. A method based on Near Infrared spectroscopy and multivariate statistical regression is described as a simpler, cheaper and faster alternative. We apply Partial Least Squares with full cross validation. Two models are described, having high correlation of calibration (0.995, 0.998) and of validation (0.908, 0.909), respectively. Description of observed phenomenon is accurate and overfitting is avoided. Screening of contaminated maize with respect to European legal limit of 4 mg kg(-1) should be assured.

  11. Colander: a probability-based support vector machine algorithm for automatic screening for CID spectra of phosphopeptides prior to database search.

    Science.gov (United States)

    Lu, Bingwen; Ruse, Cristian I; Yates, John R

    2008-08-01

    We developed a probability-based machine-learning program, Colander, to identify tandem mass spectra that are highly likely to represent phosphopeptides prior to database search. We identified statistically significant diagnostic features of phosphopeptide tandem mass spectra based on ion trap CID MS/MS experiments. Statistics for the features are calculated from 376 validated phosphopeptide spectra and 376 nonphosphopeptide spectra. A probability-based support vector machine (SVM) program, Colander, was then trained on five selected features. Data sets were assembled both from LC/LC-MS/MS analyses of large-scale phosphopeptide enrichments from proteolyzed cells, tissues and synthetic phosphopeptides. These data sets were used to evaluate the capability of Colander to select pS/pT-containing phosphopeptide tandem mass spectra. When applied to unknown tandem mass spectra, Colander can routinely remove 80% of tandem mass spectra while retaining 95% of phosphopeptide tandem mass spectra. The program significantly reduced computational time spent on database search by 60-90%. Furthermore, prefiltering tandem mass spectra representing phosphopeptides can increase the number of phosphopeptide identifications under a predefined false positive rate.

  12. Modeling Stellar Parameters for High Resolution Late-M and Early-L Dwarf SDSS/APOGEE Spectra

    Science.gov (United States)

    Birky, Jessica L.; Aganze, Christian; Burgasser, Adam J.; Theissen, Christopher; Schmidt, Sarah J.; Teske, Johanna K.; Stassun, Keivan G.; Bird, Jonathan C.; UCSD FAST Team

    2017-01-01

    The Apache Point Observatory Galactic Evolution Experiment (APOGEE) of the Sloan Digital Sky Survey IV has measured high resolution (R~22,500), near-infrared (1.51-1.70 µm) spectra for nearly 100,000 stars within the Milky Way Galaxy. While the APOGEE experiment was designed to research Galactic structure by targeting bright stellar populations in the disk, we have focused attention on the lesser-studied subset of faint and low-temperature late-M and early-L dwarfs, with the objective of characterizing their chemical abundances. Using spectral synthesis routines from the Starfish package, we report preliminary determinations of Teff, logg, and [Fe/H] for a small sample of spectra using PHOENIX models ranging in the 2,300 to 3,000K temperature grids.This work is supported by the SDSS Faculty and Student (FAST) initiative, funded by the Alfred P. Sloan Foundation.

  13. Molecular Spectra from Rotationally Invariant Hamiltonians Based on the Quantum Algebra SUq(2) and Irreducible Tensor Operators under SUq(2)

    CERN Document Server

    Bonatsos, D; Raychev, P P; Terziev, P A; Bonatsos, Dennis

    2003-01-01

    The rotational invariance under the usual physical angular momentum of the SUq(2) Hamiltonian for the description of rotational molecular spectra is explicitly proved and a connection of this Hamiltonian to the formalism of Amal'sky is provided. In addition, a new Hamiltonian for rotational spectra is introduced, based on the construction of irreducible tensor operators (ITOs) under SUq(2) and use of q-deformed tensor products and q-deformed Clebsch-Gordan coefficients. The rotational invariance of this SUq(2) ITO Hamiltonian under the usual physical angular momentum is explicitly proved and a simple closed expression for its energy spectrum (the ``hyperbolic tangent formula'') is introduced. Numerical tests against an experimental rotational band of HF are provided.

  14. Modeling Gamma-Ray Attenuation in High-Redshift GeV Spectra

    CERN Document Server

    Gilmore, Rudy C; Primack, Joel R; Somerville, Rachel S

    2008-01-01

    We present two models for the cosmological UV background light, and calculate the opacity of GeV gamma--rays out to redshift 9. The contributors to the background include 2 possible quasar emissivities, and output from star--forming galaxies as determined by recent a semi--analytic model (SAM) of structure formation. The SAM used in this work is based upon a hierarchical build-up of structure in a $\\Lambda$CDM universe and is highly successful in reproducing a variety of observational parameters. Above 1 Rydberg energy, ionizing radiation is subject to reprocessing by the IGM, which we treat using our radiative transfer code, CUBA. The two models for quasar emissivity differing above z = 2.3 are chosen to match the ionization rates observed using flux decrement analysis and the higher values of the line-of-sight proximity effect. We also investigate the possibility of a flat star formation rate density at z $>5$. We conclude that observations of gamma--rays from 10 to 100 GeV by Fermi (GLAST) and the next gen...

  15. Modelling the incomplete Paschen-Back effect in the spectra of magnetic Ap stars

    OpenAIRE

    Stift, M. J.; Leone, F.; Degl'Innocenti, E. Landi

    2008-01-01

    We present first results of a systematic investigation of the incomplete Paschen-Back effect in magnetic Ap stars. A short overview of the theory is followed by a demonstration of how level splittings and component strengths change with magnetic field strength for some lines of special astrophysical interest. Requirements are set out for a code which allows the calculation of full Stokes spectra in the Paschen-Back regime and the behaviour of Stokes I and V profiles of transitions in the mult...

  16. How Do Type Ia Supernova Nebular Spectra Depend on Explosion Properties? Insights from Systematic Non-LTE Modeling

    Science.gov (United States)

    Botyánszki, János; Kasen, Daniel

    2017-08-01

    We present a radiative transfer code to model the nebular phase spectra of supernovae (SNe) in non-LTE (NLTE). We apply it to a systematic study of SNe Ia using parameterized 1D models and show how nebular spectral features depend on key physical parameters, such as the time since explosion, total ejecta mass, kinetic energy, radial density profile, and the masses of 56Ni, intermediate-mass elements, and stable iron-group elements. We also quantify the impact of uncertainties in atomic data inputs. We find the following. (1) The main features of SN Ia nebular spectra are relatively insensitive to most physical parameters. Degeneracy among parameters precludes a unique determination of the ejecta properties from spectral fitting. In particular, features can be equally well fit with generic Chandrasekhar mass ({M}{ch}), sub-{M}{Ch}, and super-{M}{Ch} models. (2) A sizable (≳0.1 {M}⊙ ) central region of stable iron-group elements, often claimed as evidence for {M}{Ch} models, is not essential to fit the optical spectra and may produce an unusual flat-top [Co iii] profile. (3) The strength of [S iii] emission near 9500 Å can provide a useful diagnostic of explosion nucleosynthesis. (4) Substantial amounts (≳0.1 {M}⊙ ) of unburned C/O mixed throughout the ejecta produce [O iii] emission not seen in observations. (5) Shifts in the wavelength of line peaks can arise from line-blending effects. (6) The steepness of the ejecta density profile affects the line shapes, offering a constraint on explosion models. (7) Uncertainties in atomic data limit the ability to infer physical parameters.

  17. Analysis of ground-based and VIRTIS-M/ROSETTA reflectance spectra of asteroid 2687 Šteins: A comparison

    Science.gov (United States)

    Markus, K.; Arnold, G.; Hiesinger, H.; Capaccioni, F.

    2012-04-01

    The asteroid 2687 Šteins was encountered by Rosetta in 2008. Prior to the fly-by, ground-based observations of Šteins were performed [1, 2, 3, 4, 5, 6]. We present a summary of ground-based VIS and NIR reflectance spectra of Šteins and compare them with VIRTIS-M-spectra obtained during the fly-by. On the basis of these spectral data we discuss the relationship to meteorite materials, and the classification of Šteins. The ground-based spectra cover a wavelength range from 0.4-2.5 µm. All spectra show a clear absorption feature at ~0.5 µm and a steep spectral slope between ~0.6-0.8 µm. At wavelengths >1 µm the spectra show a neutral to slightly reddish trend. The absorption band at ~0.5 µm is commonly linked to the feature at that wavelength in the oldhamite spectrum [7]. The oldhamite spectrum shows another weaker feature at 0.96 µm. This weaker feature at ~0.96 µm is visible in two of the ground-based spectra. Spectral slopes of most Earth-based spectra are comparable within arrow bars. The uniform spectral characteristics indicate a homogenous surface of Šteins. The VIRTIS-M-spectra of Šteins cover the wavelength range from 0.25-1 µm (VIS) and 1-5 µm (IR). The spectra show an overall flat behavior with a steep red slope at wavelengths 3.5 µm thermal emission contributes significantly to the detected radiation. The thermal properties derived from VIRTIS-M long wavelength measurements suggest a thin regolith layer and a low porosity. The shape of the asteroid is consistent with the hypothesis that Šteins is a rubble-pile. Ground-based and fly-by spectra of Šteins are in good agreement with each other considering the overall spectral characteristics and the occurrence of the absorption feature at 0.5 µm. Prior to the Rosetta fly-by Šteins has been classified (by e.g. [1, 5]) as an E[II]-type asteroid (after [8, 9], also Xe after [10]). VIRTIS data suggest that Šteins can be classified as an igneous E-type asteroid, being a member of the E

  18. Fast MinMax energy-based phase correction method for NMR spectra with linear phase distortion

    Science.gov (United States)

    Zieliński, Tomasz P.; Duda, Krzysztof; Ostrowska, Katarzyna

    2017-08-01

    This paper addresses the problem of phase correction of dense NMR spectra on the example of the etoxy derivative of the fused heterocyclic system 5,6,10b-triazaacephenanthrylene (TAAP-OEt). A new estimation method for the linear phase correction coefficients is proposed that successfully extends the min-max (minimization of maximum errors) approach of Siegel (1981). Distinctive to the Siegel method, the smallest values of the real part of the discrete Fourier transform (DFT) spectrum are maximized, not for the whole spectrum but only for DFT bins near the peaks selected by a new energy-based criterion. Additionally, the method makes use of two one-parameter optimizations for finding the phase correction line coefficients and not the single two-parameter search. The new method is demonstrated to be precise, fast and robust against additive noise. The method's properties are verified in comparison with the state-of-the-art algorithms of Chen et al. (2002) and Bao et al. (2013) for laboratory recorded TAAP-OEt FID data and for simulated TAAP-OEt signal consisting of the sum of more than 100 complex damped exponentials. Extensive simulations were also conducted on the set of test signals derived from the TAAP-OEt signal by deterministic and pseudorandom manipulation of its content. The components of the signal model were identified by the Bertocco-Yoshida Interpolated DFT (IpDFT) algorithm with a spectral leakage correction. Simulated signals were embedded in the additive Gaussian noise, and the noise-robustness of all of the algorithms was evaluated. The obtained results demonstrate that the proposed method outperforms the Chen and the Bao algorithms, being more than 100 times faster than the Bao method (for a signal having 216 samples).

  19. Estimation of Covariances on Prompt Fission Neutron Spectra and Impact of the PFNS Model on the Vessel Fluence

    Directory of Open Access Journals (Sweden)

    Berge Léonie

    2016-01-01

    Full Text Available As the need for precise handling of nuclear data covariances grows ever stronger, no information about covariances of prompt fission neutron spectra (PFNS are available in the evaluated library JEFF-3.2, although present in ENDF/B-VII.1 and JENDL-4.0 libraries for the main fissile isotopes. The aim of this work is to provide an estimation of covariance matrices related to PFNS, in the frame of some commonly used models for the evaluated files, such as the Maxwellian spectrum, the Watt spectrum, or the Madland-Nix spectrum. The evaluation of PFNS through these models involves an adjustment of model parameters to available experimental data, and the calculation of the spectrum variance-covariance matrix arising from experimental uncertainties. We present the results for thermal neutron induced fission of 235U. The systematic experimental uncertainties are propagated via the marginalization technique available in the CONRAD code. They are of great influence on the final covariance matrix, and therefore, on the spectrum uncertainty band width. In addition to this covariance estimation work, we have also investigated the importance on a reactor calculation of the fission spectrum model choice. A study of the vessel fluence depending on the PFNS model is presented. This is done through the propagation of neutrons emitted from a fission source in a simplified PWR using the TRIPOLI-4® code. This last study includes thermal fission spectra from the FIFRELIN Monte-Carlo code dedicated to the simulation of prompt particles emission during fission.

  20. Estimation of Covariances on Prompt Fission Neutron Spectra and Impact of the PFNS Model on the Vessel Fluence

    Science.gov (United States)

    Berge, Léonie; Litaize, Olivier; Serot, Olivier; Archier, Pascal; De Saint Jean, Cyrille; Pénéliau, Yannick; Regnier, David

    2016-02-01

    As the need for precise handling of nuclear data covariances grows ever stronger, no information about covariances of prompt fission neutron spectra (PFNS) are available in the evaluated library JEFF-3.2, although present in ENDF/B-VII.1 and JENDL-4.0 libraries for the main fissile isotopes. The aim of this work is to provide an estimation of covariance matrices related to PFNS, in the frame of some commonly used models for the evaluated files, such as the Maxwellian spectrum, the Watt spectrum, or the Madland-Nix spectrum. The evaluation of PFNS through these models involves an adjustment of model parameters to available experimental data, and the calculation of the spectrum variance-covariance matrix arising from experimental uncertainties. We present the results for thermal neutron induced fission of 235U. The systematic experimental uncertainties are propagated via the marginalization technique available in the CONRAD code. They are of great influence on the final covariance matrix, and therefore, on the spectrum uncertainty band width. In addition to this covariance estimation work, we have also investigated the importance on a reactor calculation of the fission spectrum model choice. A study of the vessel fluence depending on the PFNS model is presented. This is done through the propagation of neutrons emitted from a fission source in a simplified PWR using the TRIPOLI-4® code. This last study includes thermal fission spectra from the FIFRELIN Monte-Carlo code dedicated to the simulation of prompt particles emission during fission.

  1. Comparison of plasma exchange performances between Spectra Optia and COBE Spectra apheresis systems in repeated procedures considering variability and using specific statistical models.

    Science.gov (United States)

    Hequet, O; Stocco, V; Assari, S; Drillat, P; Le, Q H; Kassir, A; Rigal, D; Bouzgarrou, R

    2014-08-01

    Repeated therapeutic plasma exchange (TPE) procedures using centrifugation techniques became a standard therapy in some diseases. As the new device Spectra Optia (SPO; Terumo BCT) was available, we studied its performances in repeated procedures in 20 patients in three apheresis units. First we analysed the performance results obtained by SPO. Second we compared the performances of the SPO device to a standard device, COBE Spectra (CSP; Terumo BCT) in the same patients using statistical method of mixed effects linear regression that considers variability between patients, centres and apheresis procedures. The performances analysed were classified according to plasma removal performances and their consequences on patients whose blood disturbances were assessed. Primary outcome was plasma removal efficiency (PRE) and PRE-anticoagulant corrected which was a more accurate parameter. Secondary outcomes corresponded to the volume of ACD-A consumed, platelets content in waste bag, procedure duration and status of coagulation system observed after TPE sessions. Before comparing the performances of both devices we compared the plasma volumes (PVs) processed in both techniques which showed that the PVs processed in SPO procedures were lower than in CSP procedures. In these conditions the statistical analysis revealed similar performances in both apheresis devices in PRE (p = ns) but better performances with SPO when considering higher PRE corrected by anticoagulant volume used (p apheresis patients' coagulation blood levels were identical before SPO and CSP, we showed identical haemostasis disturbances after SPO and CSP but lower platelet losses and higher fibrinogen post-apheresis blood levels after SPO (p < 0.05). No side effects or technical complications occurred during and after SPO and CSP. This study demonstrated that the Spectra Optia device is an alternative device to today's standard, the COBE Spectra device.

  2. Measuring Diffuse Interstellar Bands with cool stars. An improved line list to model the background stellar spectra

    CERN Document Server

    Monreal-Ibero, A

    2016-01-01

    DIBs are ubiquitous in stellar spectra. Traditionally, they have been studied through their extraction from hot stars, because of their smooth continuum. In an era where there are several going-on or planned massive Galactic surveys using multi-object spectrographs, cool stars constitute an appealing set of targets. From the technical point of view, the extraction of DIBs in their spectra is more challenging due to the complexity of the continuum. In this contribution we will provide the community with an improved set of stellar lines in the spectral regions associated to the strong DIBs at l6196, l6269, l6284, and l6379. These lines will allow for the creation of better stellar synthetic spectra, reproducing the background emission and a more accurate extraction of the magnitudes associated with a given DIB. The Sun and Arcturus were used as representative examples of dwarf and giant stars, respectively. A high quality spectrum for each of them was modeled using TURBOSPECTRUM and the VALD stellar line list. ...

  3. A signature-based method to distinguish time-of-flight secondary-ion mass spectra from biological samples.

    Science.gov (United States)

    Quong, Judy N; Quong, Andrew A; Wu, Kuang Jen; Kercher, James R

    2005-11-01

    Time-Of-Flight Mass Spectrometry (TOF-SIMS) was used to determine elemental and biomolecular ions from isolated protein samples. We identified a set of 23 mass-to-charge ratio (m/z) peaks that represent signatures for distinguishing biological samples. The 23 peaks were identified by Singular Value Decomposition (SVD) and Canonical Analysis (CA) to find the underlying structure in the complex mass-spectra data sets. From this modified data, SVD was used to identify sets of m/z peaks, and we used these patterns from the TOF-SIMS data to predict the biological source from which individual mass spectra were generated. The signatures were validated using an additional data set different from the initial training set used to identify the signatures. We present a simple method to identify multiple variables required for sample classification based on mass spectra that avoids overfit. This is important in a variety of studies using mass spectrometry, including the ability to identify proteins in complex mixtures and for the identification of new biomarkers.

  4. Modelling galaxy spectra at redshifts 0.2

    CERN Document Server

    Contini, M

    2014-01-01

    We present the detailed modelling of line spectra emitted from galaxies at redshifts 0.2spectra account only for a few oxygen to Hb line ratios. The results show that [OII]3727+3729/Hb and [OIII]5007+4959/Hb are not sufficient to constrain the models. The data at least of an auroral line, e.g. [OIII]4363, should be known. We have found by modelling the spectra observed from ultrastrong emission line galaxy and faint galaxy samples, O/H relative abundances ranging between 1.8 X 10^{-4} and 6.6 X 10^{-4}.

  5. Hemoglobin concentration determination based on near infrared spatially resolved transmission spectra

    Science.gov (United States)

    Zhang, Linna; Li, Gang; Lin, Ling

    2016-10-01

    Spatially resolved diffuse reflectance spectroscopy method has been proved to be more effective than single point spectroscopy method in the experiment to predict the concentration of the Intralipid diluted solutions. However, Intralipid diluted solution is simple, cannot be the representative of turbid liquids. Blood is a natural and meaningful turbid liquid, more complicate. Hemoglobin is the major constituent of the whole blood. And hemoglobin concentration is commonly used in clinical medicine to diagnose many diseases. In this paper, near infrared spatially resolved transmission spectra (NIRSRTS) and Partial Least Square Regression (PLSR) were used to predict the hemoglobin concentration of human blood. The results showed the prediction ability for hemoglobin concentration of the proposed method is better than single point transmission spectroscopy method. This paper demonstrated the feasibility of the spatially resolved diffuse reflectance spectroscopy method for practical liquid composition analysis. This research provided a new thinking of practical turbid liquid composition analysis.

  6. Mass spectra-based framework for automated structural elucidation of metabolome data to explore phytochemical diversity

    Directory of Open Access Journals (Sweden)

    Fumio eMatsuda

    2011-08-01

    Full Text Available A novel framework for automated elucidation of metabolite structures in liquid chromatography-mass spectrometer (LC-MS metabolome data was constructed by integrating databases. High-resolution tandem mass spectra data automatically acquired from each metabolite signal were used for database searches. Three distinct databases, KNApSAcK, ReSpect, and the PRIMe standard compound database, were employed for the structural elucidation. The outputs were retrieved using the CAS metabolite identifier for identification and putative annotation. A simple metabolite ontology system was also introduced to attain putative characterization of the metabolite signals. The automated method was applied for the metabolome data sets obtained from the rosette leaves of 20 Arabidopsis accessions. Phenotypic variations in novel Arabidopsis metabolites among these accessions could be investigated using this method.

  7. An infrared study of Be stars based on ISO SWS01 spectra

    Institute of Scientific and Technical Information of China (English)

    Pin Zhang; Zai-Qi Fu

    2009-01-01

    The Infrared Space Observatory (ISO) Short-Wavelength Spectrometer (SWS) spectra of 10 Be stars are presented. It can be seen that the Be stars show a diversity in their ISO SWS01 spectral classifications by Kraemer et al., from naked stars, stars associated with dust, stars with warm dust shells, stars with cool dust shells to very red sources. In addition, the Brc/HI(14-6) line flux ratio derived for the sample stars is compared with that of P Cyg, and it is found that the line ratio of Be stars which were investigated show not only lower values as suggested by Waters et al., but also larger values. Therefore, the line ratio cannot he used to judge whether a star is a Be star or not.

  8. SPECTRa-T: machine-based data extraction and semantic searching of chemistry e-theses.

    Science.gov (United States)

    Downing, Jim; Harvey, Matt J; Morgan, Peter B; Murray-Rust, Peter; Rzepa, Henry S; Stewart, Diana C; Tonge, Alan P; Townsend, Joe A

    2010-02-22

    The SPECTRa-T project has developed text-mining tools to extract named chemical entities (NCEs), such as chemical names and terms, and chemical objects (COs), e.g., experimental spectral assignments and physical chemistry properties, from electronic theses (e-theses). Although NCEs were readily identified within the two major document formats studied, only the use of structured documents enabled identification of chemical objects and their association with the relevant chemical entity (e.g., systematic chemical name). A corpus of theses was analyzed and it is shown that a high degree of semantic information can be extracted from structured documents. This integrated information has been deposited in a persistent Resource Description Framework (RDF) triple-store that allows users to conduct semantic searches. The strength and weaknesses of several document formats are reviewed.

  9. Using radiative transfer models to study the atmospheric water vapor content and to eliminate telluric lines from high-resolution optical spectra

    CERN Document Server

    Gardini, A; Pérez, E; Quesada, J A; Funke, B

    2012-01-01

    The Radiative Transfer Model (RTM) and the retrieval algorithm, incorporated in the SCIATRAN 2.2 software package developed at the Institute of Remote Sensing/Institute of Enviromental Physics of Bremen University (Germany), allows to simulate, among other things, radiance/irradiance spectra in the 2400-24 000 {\\AA} range. In this work we present applications of RTM to two case studies. In the first case the RTM was used to simulate direct solar irradiance spectra, with different water vapor amounts, for the study of the water vapor content in the atmosphere above Sierra Nevada Observatory. Simulated spectra were compared with those measured with a spectrometer operating in the 8000-10 000 {\\AA} range. In the second case the RTM was used to generate telluric model spectra to subtract the atmospheric contribution and correct high-resolution stellar spectra from atmospheric water vapor and oxygen lines. The results of both studies are discussed.

  10. Measurements of the linear energy transfer spectra on the Mir orbital station and comparison with radiation transport models

    Science.gov (United States)

    Badhwar, G. D.; Konradi, A.; Atwell, W.; Golightly, M. J.; Cucinotta, F. A.; Wilson, J. W.; Petrov, V. M.; Tchernykh, I. V.; Shurshakov, V. A.; Lobakov, A. P.

    1996-01-01

    A tissue equivalent proportional counter designed to measure the linear energy transfer spectra (LET) in the range 0.2-1250 keV/micrometer was flown in the Kvant module on the Mir orbital station during September 1994. The spacecraft was in a 51.65 degrees inclination, elliptical (390 x 402 km) orbit. This is nearly the lower limit of its flight altitude. The total absorbed dose rate measured was 411.3 +/- 4.41 microGy/day with an average quality factor of 2.44. The galactic cosmic radiation (GCR) dose rate was 133.6 microGy/day with a quality factor of 3.35. The trapped radiation belt dose rate was 277.7 microGy/day with an average quality factor of 1.94. The peak rate through the South Atlantic Anomaly was approximately 12 microGy/min and nearly constant from one pass to another. A detailed comparison of the measured LET spectra has been made with radiation transport models. The GCR results are in good agreement with model calculations; however, this is not the case for radiation belt particles and again points to the need for improving the AP8 omni-directional trapped proton models.

  11. Direct recovery of fluctuation spectra from tomographic shear spectra

    Science.gov (United States)

    Mezzetti, Marino; Bonometto, Silvio A.; Casarini, Luciano; Murante, Giuseppe

    2012-06-01

    Forthcoming experiments will enable us to determine high precision tomographic shear spectra. Matter density fluctuation spectra, at various z, should then be recovered from them, in order to constrain the model and determine the DE state equation. Available analytical expressions, however, do the opposite, enabling us to derive shear spectra from fluctuation spectra. Here we find the inverse expression, yielding density fluctuation spectra from observational tomographic shear spectra. The procedure involves SVD techniques for matrix inversion. We show in detail how the approach works and provide a few examples.

  12. Model Based Definition

    Science.gov (United States)

    Rowe, Sidney E.

    2010-01-01

    In September 2007, the Engineering Directorate at the Marshall Space Flight Center (MSFC) created the Design System Focus Team (DSFT). MSFC was responsible for the in-house design and development of the Ares 1 Upper Stage and the Engineering Directorate was preparing to deploy a new electronic Configuration Management and Data Management System with the Design Data Management System (DDMS) based upon a Commercial Off The Shelf (COTS) Product Data Management (PDM) System. The DSFT was to establish standardized CAD practices and a new data life cycle for design data. Of special interest here, the design teams were to implement Model Based Definition (MBD) in support of the Upper Stage manufacturing contract. It is noted that this MBD does use partially dimensioned drawings for auxiliary information to the model. The design data lifecycle implemented several new release states to be used prior to formal release that allowed the models to move through a flow of progressive maturity. The DSFT identified some 17 Lessons Learned as outcomes of the standards development, pathfinder deployments and initial application to the Upper Stage design completion. Some of the high value examples are reviewed.

  13. An inversion method of 2D NMR relaxation spectra in low fields based on LSQR and L-curve

    Science.gov (United States)

    Su, Guanqun; Zhou, Xiaolong; Wang, Lijia; Wang, Yuanjun; Nie, Shengdong

    2016-04-01

    The low-field nuclear magnetic resonance (NMR) inversion method based on traditional least-squares QR decomposition (LSQR) always produces some oscillating spectra. Moreover, the solution obtained by traditional LSQR algorithm often cannot reflect the true distribution of all the components. Hence, a good solution requires some manual intervention, for especially low signal-to-noise ratio (SNR) data. An approach based on the LSQR algorithm and L-curve is presented to solve this problem. The L-curve method is applied to obtain an improved initial optimal solution by balancing the residual and the complexity of the solutions instead of manually adjusting the smoothing parameters. First, the traditional LSQR algorithm is used on 2D NMR T1-T2 data to obtain its resultant spectra and corresponding residuals, whose norms are utilized to plot the L-curve. Second, the corner of the L-curve as the initial optimal solution for the non-negative constraint is located. Finally, a 2D map is corrected and calculated iteratively based on the initial optimal solution. The proposed approach is tested on both simulated and measured data. The results show that this algorithm is robust, accurate and promising for the NMR analysis.

  14. Accurate classification of brain gliomas by discriminate dictionary learning based on projective dictionary pair learning of proton magnetic resonance spectra.

    Science.gov (United States)

    Adebileje, Sikiru Afolabi; Ghasemi, Keyvan; Aiyelabegan, Hammed Tanimowo; Saligheh Rad, Hamidreza

    2017-04-01

    Proton magnetic resonance spectroscopy is a powerful noninvasive technique that complements the structural images of cMRI, which aids biomedical and clinical researches, by identifying and visualizing the compositions of various metabolites within the tissues of interest. However, accurate classification of proton magnetic resonance spectroscopy is still a challenging issue in clinics due to low signal-to-noise ratio, overlapping peaks of metabolites, and the presence of background macromolecules. This paper evaluates the performance of a discriminate dictionary learning classifiers based on projective dictionary pair learning method for brain gliomas proton magnetic resonance spectroscopy spectra classification task, and the result were compared with the sub-dictionary learning methods. The proton magnetic resonance spectroscopy data contain a total of 150 spectra (74 healthy, 23 grade II, 23 grade III, and 30 grade IV) from two databases. The datasets from both databases were first coupled together, followed by column normalization. The Kennard-Stone algorithm was used to split the datasets into its training and test sets. Performance comparison based on the overall accuracy, sensitivity, specificity, and precision was conducted. Based on the overall accuracy of our classification scheme, the dictionary pair learning method was found to outperform the sub-dictionary learning methods 97.78% compared with 68.89%, respectively. Copyright © 2016 John Wiley & Sons, Ltd.

  15. [Using GA-dOSC method to eliminate interference of peel with prediction of apple firmness based on near infrared diffuse reflection spectra].

    Science.gov (United States)

    Shi, Bo-Lin; Qing, Zhao-Shen; Ji, Bao-Ping; Tu, Zhen-Hua; Zhu, Da-Zhou; Yin, Jing-Yuan

    2009-03-01

    In the present work, "Fuji" apples from Shandong Yantai were used to take the diffuse reflection spectra by FT-NIR PLS components (i.e., factors) were computed by nonlinear iterative partial least squares (NIPALS) and the number of latent factors (LV) was optimized by a leave-one-out cross-validation procedure on the calibration set. On the basis of partial least square (PLS) regression, the models for apples' firmness before and after peeling were compared. In order to eliminate the effect of apple peel on prediction, spectral pretreatments such as multiplicative scatter correction (MSC), derivative, direct orthogonal signal correction (DOSC) and wavelengths selection based on genetic algorithms (GA) were used. Finally, the results of different spectral treatments were compared. In conclusion, the RSDp of models for apples before and after peeling was 16.71% and 12.36%, respectively, suggesting that the apple peel played a negative role in constructing good predictive models. Moreover, the traditional spectral pretreatments (such as MSC, derivative) can hardly resolve the problem. In this research, GA-DOSC played an important role in reducing the interference of apple peel. It not only reduced the wavelength variables from 1480 to 36, but also reduced the latent variables from 5 to 1. The correlation coefficient (r) was improved from 0.753 to 0.805, and the RMSECV and RMESP were reduced from 1.019 kgf x cm(-2) and 1.197 kgf x cm(-2) to 0.919 kgf x cm(-2) and 0.924 kgf x cm(-2), respectively. Especially, the RSDp was decreased remarkably from 16.71% to 12.89%. The performance of the model after GA-DOSC treatment was similar to the model using spectra of apple flesh (12.36%). It was concluded that the prediction precision based on GA-DOSC satisfied the requirement of NIR non-destruction determination of apples firmness.

  16. Abundance analysis of the supergiant stars HD 80057 and HD 80404 based on their UVES Spectra

    CERN Document Server

    Tanrıverdi, Taner

    2015-01-01

    This study presents elemental abundances of the early A-type supergiant HD 80057 and the late A-type supergiant HD80404. High resolution and high signal-to-noise ratio spectra published by the UVES Paranal Observatory Project (Bagnulo et al., 2003) were analysed to compute their elemental abundances using ATLAS9 (Kurucz, 1993, 2005; Sbordone et al., 2004). In our analysis we assumed local thermodynamic equilibrium. The atmospheric parameters of HD 80057 used in this study are from Firnstein & Przybilla (2012), and that of HD80404 are derived from spectral energy distribution, ionization equilibria of Cr I/II and Fe I/II, and the fits to the wings of Balmer lines and Paschen lines as Teff = 7700 +/- 150 K and log g=1.60 +/- 0.15 (in cgs). The microturbulent velocities of HD 80057 and HD 80404 have been determined as 4.3 +/- 0.1 and 2.2 +/- 0.7 km s^-1 . The rotational velocities are 15 +/-1 and 7 +/- 2 km s^-1 and their macroturbulence velocities are 24 +/-2 and 2+/-1 km s^-1 . We have given the abundances...

  17. Complex Spectra in Fusion Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Hellermann, M.G. von; Jaspers, R. [FOM-Institute for Plasma Physics Rijnhuizen, Nieuwegein (Netherlands); Bertschinger, G.; Biel, W.; Marchuk, O. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Plasmaphysik; Giroud, C.; Zastrow, K.D. [UKAEA Culham Laboratory Euratom Association, Abingdon (United Kingdom); Jupen, C. [Univ. of Lund (Sweden). Physics Dept.; O' Mullane, M.; Summers, H.P.; Whiteford, A. [Univ. of Strathclyde, Glasgow (United Kingdom). Applied Physics Dept.

    2005-12-15

    The need for quantitative evaluation of complex line emission spectra as observed in hot fusion plasmas initiated a challenging development of sophisticated interpretation tools based on integrating advanced atomic modelling with detailed treatment of the plasma environment. The successful merging of the two worlds has led to routine diagnostic procedures which have contributed enormously to the understanding of underlying plasma processes and also to a wide acceptance of spectroscopy as a reliable diagnostic method. In this paper three characteristic types of spectra of current and continuing interest are presented. The first is that of medium/heavy species with many ionisation stages revealed in survey VUV and XUV spectra. Such species occur as control gases, as wall materials, as ablated heavy species and possible as layered wall dopants for monitoring erosion. The spectra are complex with line-like and quasi-continuum regions and are amenable to advanced ?pattern recognition' methods. The second type is of few electron, highly ionised systems observed as line-of-sight integrated passive emission spectra in the soft X-ray region. They are analysed successfully in terms of plasma parameters through matching of observation with predicted synthetic spectra. Examples used here include highly resolved helium-like emission spectra of argon, iron and titanium observed on the tokamaks TEXTOR and Tore Supra. The third type, and the emphasis of this work, comprises spectra linked to active beam spectroscopy, that is, charge exchange recombination spectroscopy (CXRS) and beam emission spectroscopy (BES). In this case, a complex spectrum is again composed of a (usually) dominating active spectrum and an underlying passive emission spectrum. Its analysis requires modelling of both active and passive features. Examples used here are from the CXRS diagnostic at JET and TEXTOR. They display characteristic features of the main light impurity ions (C{sup +6}, He{sup +2}, N

  18. Modelling the incomplete Paschen-Back effect in the spectra of magnetic Ap stars

    CERN Document Server

    Stift, M J; Degl'Innocenti, E Landi

    2008-01-01

    We present first results of a systematic investigation of the incomplete Paschen-Back effect in magnetic Ap stars. A short overview of the theory is followed by a demonstration of how level splittings and component strengths change with magnetic field strength for some lines of special astrophysical interest. Requirements are set out for a code which allows the calculation of full Stokes spectra in the Paschen-Back regime and the behaviour of Stokes I and V profiles of transitions in the multiplet 74 of FeII is discussed in some detail. It is shown that the incomplete Paschen-Back effect can lead to noticeable line shifts which strongly depend on total multiplet strength, magnetic field strength and field direction. Ghost components (which violate the normal selection rule on J) show up in strong magnetic fields but are probably unobservable. Finally it is shown that measurements of the integrated magnetic field modulus $H_s$ are not adversely affected by the Paschen-Back effect, and that there is a potential...

  19. Modelling the incomplete Paschen-Back effect in the spectra of magnetic Ap stars

    Science.gov (United States)

    Stift, M. J.; Leone, F.; Landi Degl'Innocenti, E.

    2008-04-01

    We present preliminary results of a systematic investigation of the incomplete Paschen-Back effect in magnetic Ap stars. A short overview of the theory is followed by a demonstration of how level splittings and component strengths change with magnetic field strength for some lines of special astrophysical interest. Requirements are set out for a code which allows the calculation of full Stokes spectra in the Paschen-Back regime, and the behaviour of Stokes I and V profiles of transitions in the multiplet 74 of FeII is discussed in some detail. It is shown that the incomplete Paschen-Back effect can lead to notable line shifts which strongly depend on total multiplet strength, magnetic field strength and field direction. Ghost components (which violate the normal selection rule on J) show up in strong magnetic fields but are probably unobservable. Finally it is shown that measurements of the integrated magnetic field modulus Hs are not adversely affected by the Paschen-Back effect, and that there is a potential problem in (magnetic) Doppler mapping if lines in the Paschen-Back regime are treated in the Zeeman approximation.

  20. Modelling the Emission And/or Absorption Features in the High Resolution Spectra of the Southern Binary System: HH Car

    Science.gov (United States)

    Koseoglu, Dogan; Bakış, Hicran

    2016-07-01

    High-resolution spectra (R=48000) of the southern close binary system, HH Car, has been analyzed with modern analysis techniques. Precise absolute parameters were derived from the simultaneous solution of the radial velocity, produced in this study and the light curves, published. According to the results of these analyses, the primary component is an O9 type main sequence star while the secondary component is a giant/subgiant star with a spectral type of B0. Hα emissions can be seen explicitly in the spectra of HH Car. These features were modelled using the absolute parameters of the components. Since components of HH Car are massive early-type stars, mass loss through stellar winds can be expected. This study revealed that the components of HH Car have stellar winds and the secondary component loses mass to the primary. Stellar winds and the gas stream between the components were modelled as a hot shell around the system. It is determined that the interaction between the winds and the gas stream leads to formation of a high temperature impact region.

  1. The Origin and Evolution of the Halo PN BoBn 1: From a Viewpoint of Chemical Abundances Based on Multiwavelength Spectra

    CERN Document Server

    Otsuka, M; Hyung, S; Izumiura, H; STScI,; Telescope/NAOJ, Subaru; University, Chungbuk National; Observatory/NAOJ, Okayama Astrophysical

    2010-01-01

    We have performed a comprehensive chemical abundance analysis of the extremely metal-poor ([Ar/H]<-2) halo planetary nebula (PN) BoBn 1 based on IUE archive data, Subaru/HDS spectra, VLT/UVES archive data, and Spitzer/IRS spectra. We have detected over 600 lines in total and calculated ionic and elemental abundances of 13 elements using detected optical recombination lines (ORLs) and collisionally excited lines (CELs). The estimations of C, N, O, and Ne abundances from the ORLs and Kr, Xe, and Ba from the CELs are done the first for this nebula, empirically and theoretically. The C, N, O, and Ne abundances from ORLs are systematically larger than those from CELs. The abundance discrepancies apart from O could be explained by a temperature fluctuation model, and that of O might be by a hydrogen deficient cold component model. We have detected 5 fluorine and several s-process elements. The amounts of [F/H], [Kr/H], and [Xe/H] suggest that BoBn 1 is the most F-rich among F detected PNe and is a heavy s-proces...

  2. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

    Science.gov (United States)

    Goings, Joshua J; Li, Xiaosong

    2016-06-21

    One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

  3. Estimating mineral abundances of clay and gypsum mixtures using radiative transfer models applied to visible-near infrared reflectance spectra

    Science.gov (United States)

    Robertson, K. M.; Milliken, R. E.; Li, S.

    2016-10-01

    Quantitative mineral abundances of lab derived clay-gypsum mixtures were estimated using a revised Hapke VIS-NIR and Shkuratov radiative transfer model. Montmorillonite-gypsum mixtures were used to test the effectiveness of the model in distinguishing between subtle differences in minor absorption features that are diagnostic of mineralogy in the presence of strong H2O absorptions that are not always diagnostic of distinct phases or mineral abundance. The optical constants (k-values) for both endmembers were determined from bi-directional reflectance spectra measured in RELAB as well as on an ASD FieldSpec3 in a controlled laboratory setting. Multiple size fractions were measured in order to derive a single k-value from optimization of the optical path length in the radiative transfer models. It is shown that with careful experimental conditions, optical constants can be accurately determined from powdered samples using a field spectrometer, consistent with previous studies. Variability in the montmorillonite hydration level increased the uncertainties in the derived k-values, but estimated modal abundances for the mixtures were still within 5% of the measured values. Results suggest that the Hapke model works well in distinguishing between hydrated phases that have overlapping H2O absorptions and it is able to detect gypsum and montmorillonite in these simple mixtures where they are present at levels of ∼10%. Care must be taken however to derive k-values from a sample with appropriate H2O content relative to the modeled spectra. These initial results are promising for the potential quantitative analysis of orbital remote sensing data of hydrated minerals, including more complex clay and sulfate assemblages such as mudstones examined by the Curiosity rover in Gale crater.

  4. Does numerical modelling of apparent partial loss Ar/Ar age spectra of hornblende give the correct thermal history of terranes? Insights from the Palaeoproterozoic Lapland-Kola orogen (Russia)

    Science.gov (United States)

    de Jong, K.

    2012-04-01

    We investigate the validity of numerical modelling of hornblende 40Ar/39Ar age spectra obtained from the same sample by step-heating with: 1) a defocused laser on 1.5 mm diameter discs micro-sampled from polished petrographic thin sections with a microscope-mounted drill, and 2) a resistance-heated furnace using handpicked mineral separate. Micro-sampling enables to obtain parts of mineral grains without zoning or included phases from targeted sites. Three samples were analysed: a tonalitic gneiss and a biotite-bearing amphibolite, from the same outcrop-1, and a biotite-free amphibolite from neighbouring outcrop-2. The material is from the Neoarchaean Murmansk terrane in the Palaeoproterozoic Lapland-Kola collisional belt along the northern margin of the Fennoscandian (Baltic) Shield. Hornblendes from the biotite-bearing gneiss and amphibolite (outcrop-1) yielded 40Ar/39Ar age spectra with progressively increasing step ages, whereas the biotite-free amphibole (outcrop-2) gave flat age spectra for both drilled disc and separate. These so-called staircase-type age spectra have been classically interpreted by partial loss of radiogenic argon by diffusion processes during younger thermal reworking. We applied numerical modelling tools (Double-Pulse, MacArgon) based on diffusion theory and that assume thermally activated loss of radiogenic Ar from so-called lower retentive lattice sites by solid-state volume diffusion. Modelling results suggest that staircase-shaped age spectra of our Neoarchaean hornblende are due to argon losses of 40-50% during reheating to 450 ± 25° C in Palaeoproterozoic time, and that flat spectra imply a thermally undisturbed Neoarchaean isotope system. These results would imply that neighbouring samples would have experienced sharply contrasting thermal histories. Hornblende with apparent partial loss age spectra is exclusively obtained from samples in which

  5. Self-consistent modelling of X-ray photoelectron spectra from air-exposed polycrystalline TiN thin films

    Science.gov (United States)

    Greczynski, G.; Hultman, L.

    2016-11-01

    We present first self-consistent modelling of x-ray photoelectron spectroscopy (XPS) Ti 2p, N 1s, O 1s, and C 1s core level spectra with a cross-peak quantitative agreement for a series of TiN thin films grown by dc magnetron sputtering and oxidized to different extent by varying the venting temperature Tv of the vacuum chamber before removing the deposited samples. So-obtained film series constitute a model case for XPS application studies, where certain degree of atmosphere exposure during sample transfer to the XPS instrument is unavoidable. The challenge is to extract information about surface chemistry without invoking destructive pre-cleaning with noble gas ions. All TiN surfaces are thus analyzed in the as-received state by XPS using monochromatic Al Kα radiation (hν = 1486.6 eV). Details of line shapes and relative peak areas obtained from deconvolution of the reference Ti 2p and N 1 s spectra representative of a native TiN surface serve as an input to model complex core level signals from air-exposed surfaces, where contributions from oxides and oxynitrides make the task very challenging considering the influence of the whole deposition process at hand. The essential part of the presented approach is that the deconvolution process is not only guided by the comparison to the reference binding energy values that often show large spread, but in order to increase reliability of the extracted chemical information the requirement for both qualitative and quantitative self-consistency between component peaks belonging to the same chemical species is imposed across all core-level spectra (including often neglected O 1s and C 1s signals). The relative ratios between contributions from different chemical species vary as a function of Tv presenting a self-consistency check for our model. We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling as it enhances credibility of obtained chemical information, while relying

  6. Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach

    Science.gov (United States)

    Shukla, Anuradha; Khan, Eram; Tandon, Poonam; Sinha, Kirti

    2017-03-01

    Ampicillin is a β-lactam antibiotic that is active against both gram-positive and gram-negative bacteria and is widely used for the treatment of infections. In this work, molecular properties of ampicillin are calculated on the basis of calculations on its dimeric and tetrameric models using DFT/B3LYP/6-311G(d,p). HOMO-LUMO energy gap shows that chemical reactivity of tetrameric model of ampicillin is higher than the dimeric and monomeric model of ampicillin. To get a better understanding of intra and intermolecular bonding and interactions among bonds, NBO analysis is carried out with tetrameric model of ampicillin, and is further finalized with an 'quantum theory of atoms-in-molecules' (QTAIM) analysis. The binding energy of dimeric model of ampicillin is calculated as -26.84 kcal/mol and -29.34 kcal/mol using AIM and DFT calculations respectively. The global electrophilicity index (ω = 2.8118 eV) of tetrameric model of ampicillin shows that this behaves as a strong electrophile in comparison to dimeric and monomeric model of ampicillin. The FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution analysis. A collective theoretical and experimental vibrational analysis approves the presence of hydrogen bonds in the ampicillin molecule.

  7. Proteochemometric modeling of the bioactivity spectra of HIV-1 protease inhibitors by introducing protein-ligand interaction fingerprint.

    Directory of Open Access Journals (Sweden)

    Qi Huang

    Full Text Available HIV-1 protease is one of the main therapeutic targets in HIV. However, a major problem in treatment of HIV is the rapid emergence of drug-resistant strains. It should be particularly helpful to clinical therapy of AIDS if one method can be used to predict antivirus capability of compounds for different variants. In our study, proteochemometric (PCM models were created to study the bioactivity spectra of 92 chemical compounds with 47 unique HIV-1 protease variants. In contrast to other PCM models, which used Multiplication of Ligands and Proteins Descriptors (MLPD as cross-term, one new cross-term, i.e. Protein-Ligand Interaction Fingerprint (PLIF was introduced in our modeling. With different combinations of ligand descriptors, protein descriptors and cross-terms, nine PCM models were obtained, and six of them achieved good predictive abilities (Q(2(test>0.7. These results showed that the performance of PCM models could be improved when ligand and protein descriptors were complemented by the newly introduced cross-term PLIF. Compared with the conventional cross-term MLPD, the newly introduced PLIF had a better predictive ability. Furthermore, our best model (GD & P & PLIF: Q(2(test = 0.8271 could select out those inhibitors which have a broad antiviral activity. As a conclusion, our study indicates that proteochemometric modeling with PLIF as cross-term is a potential useful way to solve the HIV-1 drug-resistant problem.

  8. A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra.

    Science.gov (United States)

    Mihaleva, Velitchka V; van Schalkwijk, Daniël B; de Graaf, Albert A; van Duynhoven, John; van Dorsten, Ferdinand A; Vervoort, Jacques; Smilde, Age; Westerhuis, Johan A; Jacobs, Doris M

    2014-01-07

    A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-derived lipoprotein subclasses. The PLS models were validated using an independent test set. In addition to total VLDL, LDL, and HDL lipoproteins, statistically significant PLS models were obtained for 13 subclasses, including 5 VLDLs (particle size 64-31.3 nm), 4 LDLs (particle size 28.6-20.7 nm) and 4 HDLs (particle size 13.5-9.8 nm). The best models were obtained for triglycerides in VLDL (0.82 < Q(2) <0.92) and HDL (0.69 < Q(2) <0.79) subclasses and for cholesterol in HDL subclasses (0.68 < Q(2) <0.96). Larger variations in the model performance were observed for triglycerides in LDL subclasses and cholesterol in VLDL and LDL subclasses. The potential of the NMR-PLS model was assessed by comparing the LPD of 52 subjects before and after a 4-week treatment with dietary supplements that were hypothesized to change blood lipids. The supplements induced significant (p < 0.001) changes on multiple subclasses, all of which clearly exceeded the prediction errors.

  9. Dirichlet spectra of the paradigm model of complex PT-symmetric potential: V(x) = -(ix) N

    Science.gov (United States)

    Ahmed, Zafar; Kumar, Sachin; Sharma, Dhruv

    2017-08-01

    So far the spectra En(N) of the paradigm model of complex PT(Parity-Time)-symmetric potential VBB(x , N) = -(ix) N is known to be analytically continued for N > 4. Consequently, the well known eigenvalues of the Hermitian cases (N = 6 , 10) cannot be recovered. Here, we illustrate Kato's theorem that even if a Hamiltonian H(λ) is an analytic function of a real parameter λ, its eigenvalues En(λ) may not be analytic at finite number of Isolated Points (IPs). In this light, we present the Dirichlet spectra En(N) of VBB(x , N) for 2 ≤ N < 12 using the numerical integration of Schrödinger equation with ψ(x = ± ∞) = 0 and the diagonalization of H =p2 / 2 μ +VBB(x , N) in the harmonic oscillator basis. We show that these real discrete spectra are consistent with the most simple two-turning point CWKB (C refers to complex turning points) method provided we choose the maximal turning points (MxTP) [ - a + ib , a + ib , a , b ∈ R] such that | a | is the largest for a given energy among all (multiple) turning points. We find that En(N) are continuous function of N but non-analytic (their first derivative is discontinuous) at IPs N = 4 , 8; where the Dirichlet spectrum is null (as VBB becomes a Hermitian flat-top potential barrier). At N = 6 and 10, VBB(x , N) becomes a Hermitian well and we recover its well known eigenvalues.

  10. The statistical model calculation of prompt neutron spectra from spontaneous fission of {sup 244}Cm and {sup 246}Cm

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimenko, B.F. [V.G. Khlopin Radium Inst., Saint Peterburg (Russian Federation)

    1997-03-01

    The calculations of integral spectra of prompt neutrons of spontaneous fission of {sup 244}Cm and {sup 246}Cm were carried out. The calculations were done by the Statistical Computer Code Complex SCOFIN applying the Hauser-Feschbach method as applied to the description of the de-excitation of excited fission fragments by means of neutron emission. The emission of dipole gamma-quanta from these fragments was considered as a competing process. The average excitation energy of a fragment was calculated by two-spheroidal model of tangent fragments. The density of levels in an excited fragment was calculated by the Fermi-gas model. The quite satisfactory agreement was reached between theoretical and experimental results obtained in frames of Project measurements. The calculated values of average multiplicities of neutron number were 2,746 for {sup 244}Cm and 2,927 for {sup 246}Cm that was in a good accordance with published experimental figures. (author)

  11. Equation of State, Spectra and Composition of Hot and Dense Infinite Hadronic Matter in a Microscopic Transport Model

    CERN Document Server

    Belkacem, M; Bass, S A; Bleicher, M; Bravina, L V; Gorenstein, M I; Konopka, J; Neise, L; Spieles, C; Soff, S; Weber, H; Stöcker, H; Greiner, W

    1998-01-01

    Equilibrium properties of infinite relativistic hadron matter are investigated using the Ultrarelativistic Quantum Molecular Dynamics (UrQMD) model. The simulations are performed in a box with periodic boundary conditions. Equilibration times depend critically on energy and baryon densities. Energy spectra of various hadronic species are shown to be isotropic and consistent with a single temperature in equilibrium. The variation of energy density versus temperature shows a Hagedorn-like behavior with a limiting temperature of 130$\\pm$10 MeV. Comparison of abundances of different particle species to ideal hadron gas model predictions show good agreement only if detailed balance is implemented for all channels. At low energy densities, high mass resonances are not relevant; however, their importance raises with increasing energy density. The relevance of these different conceptual frameworks for any interpretation of experimental data is questioned.

  12. Modelling the TeV gamma-ray spectra of two low redshift AGNs Mkn 501 and Mkn 421

    CERN Document Server

    Konopelko, A K; Kirk, J G; De Jager, O C; Stecker, F W; Konopelko, Alexander K.; Mastichiadis, Apostolos; Kirk, John G.; Jager, Ocker C. de; Stecker, Floyd W.

    2003-01-01

    We discuss the results of modelling the TeV gamma-ray spectra of two AGNs, Mkn 501 and Mkn 421 that have almost the same redshifts: z=0.031 and z=0.034, respectively. The effect of intergalactic gamma-ray absorption is treated as an uncertainty in the measurement of the intrinsic spectrum. Although the objects differ, we obtain satisfactory fits for both of them in a synchrotron self-Compton scenario. Compared to previous models, our fits are characterised by higher values of the Doppler factor (>= 50) and an electron injection spectrum extending to higher energies (Gmax = 1.5x10^5). In the case of Mkn 421, the observed difference in spectral slope in X-rays and TeV gamma-rays between the high and low states can be explained as a variation of a single parameter - the maximum energy Gmax mc^2 at which electrons are injected.

  13. The statistical model calculation of prompt neutron spectra from spontaneous fission of {sup 244}Cm and {sup 246}Cm

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimenko, B.F. [V.G. Khlopin Radium Inst., Saint Peterburg (Russian Federation)

    1997-03-01

    The calculations of integral spectra of prompt neutrons of spontaneous fission of {sup 244}Cm and {sup 246}Cm were carried out. The calculations were done by the Statistical Computer Code Complex SCOFIN applying the Hauser-Feschbach method as applied to the description of the de-excitation of excited fission fragments by means of neutron emission. The emission of dipole gamma-quanta from these fragments was considered as a competing process. The average excitation energy of a fragment was calculated by two-spheroidal model of tangent fragments. The density of levels in an excited fragment was calculated by the Fermi-gas model. The quite satisfactory agreement was reached between theoretical and experimental results obtained in frames of Project measurements. The calculated values of average multiplicities of neutron number were 2,746 for {sup 244}Cm and 2,927 for {sup 246}Cm that was in a good accordance with published experimental figures. (author)

  14. Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures.

    Science.gov (United States)

    Cerezo, Javier; Zúñiga, José; Requena, Alberto; Ávila Ferrer, Francisco J; Santoro, Fabrizio

    2013-11-12

    When large structural displacements take place between the ground state (GS) and excited state (ES) minima of polyatomic molecules, the choice of a proper set of coordinates can be crucial for a reliable simulation of the vibrationally resolved absorption spectrum. In this work, we study two carotenoids that undergo structural displacements from GS to ES minima of different magnitude, from small displacements for violaxanthin to rather large ones for β-carotene isomers. Their finite-temperature (77 and 300 K) spectra are simulated at the harmonic level, including Duschinsky effect, by time-dependent (TD) and time-independent (TI) approaches, using (TD)DFT computed potential energy surfaces (PES). We adopted two approaches to construct the harmonic PES, the Adiabatic (AH) and Vertical Hessian (VH) models and, for AH, two reference coordinate frames: Cartesian and valence internal coordinates. Our results show that when large displacements take place, Cartesian coordinates dramatically fail to describe curvilinear displacements and to account for the Duschinsky matrix, preventing a realistic simulation of the spectra within the AH model, where the GS and ES PESs are quadratically expanded around their own equilibrium geometry. In contrast, internal coordinates largely amend such deficiencies and deliver reasonable spectral widths. As expected, both coordinate frames give similar results when small displacements occur. The good agreement between VH and experimental line shapes indicates that VH model, in which GS and ES normal modes are both evaluated at the GS equilibrium geometry, is a good alternative to deal with systems exhibiting large displacements. The use of this model can be, however, problematic when imaginary frequencies arise. The extent of the nonorthogonality of the Dushinsky matrix in internal coordinates and its correlation with the magnitude of the displacement of the GS and ES geometries is analyzed in detail.

  15. Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates.

    Science.gov (United States)

    Cerezo, Javier; Santoro, Fabrizio

    2016-10-11

    Vertical models for the simulation of spectroscopic line shapes expand the potential energy surface (PES) of the final state around the equilibrium geometry of the initial state. These models provide, in principle, a better approximation of the region of the band maximum. At variance, adiabatic models expand each PES around its own minimum. In the harmonic approximation, when the minimum energy structures of the two electronic states are connected by large structural displacements, adiabatic models can breakdown and are outperformed by vertical models. However, the practical application of vertical models faces the issues related to the necessity to perform a frequency analysis at a nonstationary point. In this contribution we revisit vertical models in harmonic approximation adopting both Cartesian (x) and valence internal curvilinear coordinates (s). We show that when x coordinates are used, the vibrational analysis at nonstationary points leads to a deficient description of low-frequency modes, for which spurious imaginary frequencies may even appear. This issue is solved when s coordinates are adopted. It is however necessary to account for the second derivative of s with respect to x, which here we compute analytically. We compare the performance of the vertical model in the s-frame with respect to adiabatic models and previously proposed vertical models in x- or Q1-frame, where Q1 are the normal coordinates of the initial state computed as combination of Cartesian coordinates. We show that for rigid molecules the vertical approach in the s-frame provides a description of the final state very close to the adiabatic picture. For sizable displacements it is a solid alternative to adiabatic models, and it is not affected by the issues of vertical models in x- and Q1-frames, which mainly arise when temperature effects are included. In principle the G matrix depends on s, and this creates nonorthogonality problems of the Duschinsky matrix connecting the normal

  16. Monomer Basis Representation Method For Calculating The Spectra Of Molecular Clusters I. The Method And Qualitative Models

    CERN Document Server

    Ocak, Mahir E

    2012-01-01

    Firstly, a sequential symmetry adaptation procedure is derived for semidirect product groups. Then, this sequential symmetry adaptation procedure is used in the development of new method named Monomer Basis Representation (MBR) for calculating the vibration-rotation-tunneling (VRT) spectra of molecular clusters. The method is based on generation of optimized bases for each monomer in the cluster as a linear combination of some primitive basis functions and then using the sequential symmetry adaptation procedure for generating a small symmetry adapted basis for the solution of the full problem. It is seen that given an optimized basis for each monomer the application of the sequential symmetry adaptation procedure leads to a generalized eigenvalue problem instead of a standard eigenvalue problem if the procedure is used as it is. In this paper, MBR method will be developed as a solution of that problem such that it leads to generation of an orthogonal optimized basis for the cluster being studied regardless of...

  17. Band Spectra of Krönig-Penney Model with Generalized Contact Interaction

    CERN Document Server

    Shigehara, T; Mishima, T; Cheon, T; Cheon, Taksu

    1999-01-01

    We extend the standard Kronig-Penney model with periodic $\\delta$ potentialsto the cases with generalized contact interactions under the assumption thatthe system has time-reversal symmetry. By applying Bloch theorem, theeigenvalue equation which determines the dispersion relation forone-dimensional periodic array of the generalized contact interactions isdeduced within the framework of the transfer matrix formalism. Some elementaryresults which indicate a specific nature of the standard model with $\\delta$potentials are shown.

  18. Vibrational Circular Dichroism Spectra of Methyl Glycidate in Chloroform and Water: Application of the Clusters-In Model

    Science.gov (United States)

    Perera, Angelo Shehan; Thomas, Javix; Merten, Christian; Xu, Yunjie

    2017-06-01

    Infrared and vibrational circular dichroism (VCD) spectra of methyl glycidate, a chiral epoxy ester, were measured in CCl_{4} and water in the 1000 cm^{-1} - 1800 cm^{-1} region. The experimental VCD spectra of methyl glycidate in water and in CCl_{4} show noticeable differences. In particular, there are strong VCD signatures at the water bending mode region, which can be attributed to chirality transfer from chiral methyl glycidate to water through hydrogen-bonding interactions. We applied the clusters-in-a-liquid model^{1} where both implicit and explicit solute-solvent interactions are considered to simulate the experimental infrared and VCD features of methyl glycidate in CCl_{4} and water. All final geometry optimizations, frequency calculations, infrared and VCD intensity calculations were performed at the B3LYP-D3BJ/6-311++G(2d,p) level of theory where D3BJ is Grimme's empirical dispersion correction with damping factor.^{2} We emphasize the link between the small methyl glycidate hydrates and the main long-lived species which exist in aqueous solution. 1 A. S. Perera, J. Thomas, M. R. Poopari, Y. Xu, Front. Chem. 2016, 4, 1-17. 2 S. Grimme, S. Ehrlich, L. Goerigk, J. Comp. Chem. 2011, 32, 1456-1465.

  19. Hadronic rapidity spectra in heavy ion collisions at SPS and AGS energies in a quark combination model

    Institute of Scientific and Technical Information of China (English)

    SUN Le-Xue; WANG Rui-Qin; SONG Jun; SHAO Feng-Lan

    2012-01-01

    The quark combination mechanism of hadron production is applied to nucleus-nucleus collisions at the CERN Super Proton Synchrotron (SPS) and the BNL Alternating Gradient Synchrotron (AGS).The rapidity spectra of identified hadrons and their spectrum widths are studied.The data of π-,K±,φ,A,(A),Ξ- and Ξ+ at 80 and 40 A GeV,and in particular at 30 and 20 A GeV where the onset of deconfinement is suggested to happen,are consistently described by the quark combination model.However,at AGS 11.6 A GeV below the onset,the π±,K± and A spectra cannot be simultaneously explained,indicating the disappearance of the intrinsic correlation of their production in the constituent quark level.The collision-energy dependence of the rapidity spectrum widths of the constituent quarks,and the strangeness of the hot and dense quark matter produced in heavy ion collisions,are obtained and discussed.

  20. Autonomous Modelling of X-ray Spectra Using Robust Global Optimization Methods

    Science.gov (United States)

    Rogers, Adam; Safi-Harb, Samar; Fiege, Jason

    2015-08-01

    The standard approach to model fitting in X-ray astronomy is by means of local optimization methods. However, these local optimizers suffer from a number of problems, such as a tendency for the fit parameters to become trapped in local minima, and can require an involved process of detailed user intervention to guide them through the optimization process. In this work we introduce a general GUI-driven global optimization method for fitting models to X-ray data, written in MATLAB, which searches for optimal models with minimal user interaction. We directly interface with the commonly used XSPEC libraries to access the full complement of pre-existing spectral models that describe a wide range of physics appropriate for modelling astrophysical sources, including supernova remnants and compact objects. Our algorithm is powered by the Ferret genetic algorithm and Locust particle swarm optimizer from the Qubist Global Optimization Toolbox, which are robust at finding families of solutions and identifying degeneracies. This technique will be particularly instrumental for multi-parameter models and high-fidelity data. In this presentation, we provide details of the code and use our techniques to analyze X-ray data obtained from a variety of astrophysical sources.

  1. Raman Spectra of Glasses

    Science.gov (United States)

    1986-11-30

    17), Raman spectra, plus a , . theoretical treatment of the data, f complex fluorozirconate 14 I anions in ZBLAN glasses and melts (16), and...based ZBLAN glasses ) 17. ICORS (International Conference on Raman Spectroscopy) Proceedings, London, England. Conferencf 5-9 Sep 88. (Molten silica...RESEARCH FINAL REPORT DTIC CONTRACT N00014-81-K-0501 &JELECTE 1 MAY 81 -- 30 NOV 86 EJJAN041989 V "RAMAN SPECTRA OF GLASSES " 0 During the five years of the

  2. Estimating stellar atmospheric parameters, absolute magnitudes and elemental abundances from the LAMOST spectra with Kernel-based principal component analysis

    Science.gov (United States)

    Xiang, M.-S.; Liu, X.-W.; Shi, J.-R.; Yuan, H.-B.; Huang, Y.; Luo, A.-L.; Zhang, H.-W.; Zhao, Y.-H.; Zhang, J.-N.; Ren, J.-J.; Chen, B.-Q.; Wang, C.; Li, J.; Huo, Z.-Y.; Zhang, W.; Wang, J.-L.; Zhang, Y.; Hou, Y.-H.; Wang, Y.-F.

    2017-01-01

    Accurate determination of stellar atmospheric parameters and elemental abundances is crucial for Galactic archaeology via large-scale spectroscopic surveys. In this paper, we estimate stellar atmospheric parameters - effective temperature Teff, surface gravity log g and metallicity [Fe/H], absolute magnitudes MV and MKs, α-element to metal (and iron) abundance ratio [α/M] (and [α/Fe]), as well as carbon and nitrogen abundances [C/H] and [N/H] from the Large Sky Area Multi-Object Fibre Spectroscopic Telescope (LAMOST) spectra with a multivariate regression method based on kernel-based principal component analysis, using stars in common with other surveys (Hipparcos, Kepler, Apache Point Observatory Galactic Evolution Experiment) as training data sets. Both internal and external examinations indicate that given a spectral signal-to-noise ratio (SNR) better than 50, our method is capable of delivering stellar parameters with a precision of ˜100 K for Teff, ˜0.1 dex for log g, 0.3-0.4 mag for MV and MKs, 0.1 dex for [Fe/H], [C/H] and [N/H], and better than 0.05 dex for [α/M] ([α/Fe]). The results are satisfactory even for a spectral SNR of 20. The work presents first determinations of [C/H] and [N/H] abundances from a vast data set of LAMOST, and, to our knowledge, the first reported implementation of absolute magnitude estimation directly based on a vast data set of observed spectra. The derived stellar parameters for millions of stars from the LAMOST surveys will be publicly available in the form of value-added catalogues.

  3. Estimating stellar atmospheric parameters, absolute magnitudes and elemental abundances from the LAMOST spectra with Kernel-based Principal Component Analysis

    Science.gov (United States)

    Xiang, M.-S.; Liu, X.-W.; Shi, J.-R.; Yuan, H.-B.; Huang, Y.; Luo, A.-L.; Zhang, H.-W.; Zhao, Y.-H.; Zhang, J.-N.; Ren, J.-J.; Chen, B.-Q.; Wang, C.; Li, J.; Huo, Z.-Y.; Zhang, W.; Wang, J.-L.; Zhang, Y.; Hou, Y.-H.; Wang, Y.-F.

    2016-10-01

    Accurate determination of stellar atmospheric parameters and elemental abundances is crucial for Galactic archeology via large-scale spectroscopic surveys. In this paper, we estimate stellar atmospheric parameters - effective temperature Teff, surface gravity log g and metallicity [Fe/H], absolute magnitudes MV and MKs, α-element to metal (and iron) abundance ratio [α/M] (and [α/Fe]), as well as carbon and nitrogen abundances [C/H] and [N/H] from the LAMOST spectra with a multivariate regression method based on kernel-based principal component analysis, using stars in common with other surveys (Hipparcos, Kepler, APOGEE) as training data sets. Both internal and external examinations indicate that given a spectral signal-to-noise ratio (SNR) better than 50, our method is capable of delivering stellar parameters with a precision of ˜100 K for Teff, ˜0.1 dex for log g, 0.3 - 0.4 mag for MV and MKs, 0.1 dex for [Fe/H], [C/H] and [N/H], and better than 0.05 dex for [α/M] ([α/Fe]). The results are satisfactory even for a spectral SNR of 20. The work presents first determinations of [C/H] and [N/H] abundances from a vast data set of LAMOST, and, to our knowledge, the first reported implementation of absolute magnitude estimation directly based on the observed spectra. The derived stellar parameters for millions of stars from the LAMOST surveys will be publicly available in the form of value-added catalogues.

  4. The heliocentric evolution of cometary infrared spectra - Results from an organic grain model

    Science.gov (United States)

    Chyba, Christopher F.; Sagan, Carl; Mumma, Michael J.

    1989-01-01

    An emission feature peaking near 3.4 microns that is typical of C-H stretching in hydrocarbons and which fits a simple, two-component thermal emission model for dust in the cometary coma, has been noted in observations of Comets Halley and Wilson. A noteworthy consequence of this modeling is that, at about 1 AU, emission features at wavelengths longer than 3.4 microns come to be 'diluted' by continuum emission. A quantitative development of the model shows it to agree with observational data for Comet Halley for certain, plausible values of the optical constants; the observed heliocentric evolution of the 3.4-micron feature thereby furnishes information on the composition of the comet's organic grains.

  5. Ionic Model of Some Aspects of Cu NQR Spectra in Superconducting Oxides

    Science.gov (United States)

    Shimizu, Tadashi

    1993-02-01

    We apply an ionic model to explain the pressure and the temperature dependences of copper nuclear quadrupole frequency νQ in superconducting oxides. The pressure and the temperature dependences of νQ can, for the most part, be explained only by the change in the lattice spacing. It has also been shown that the origin of large difference in the 63Cu NQR line width between crystallographically different copper sites in YBa2Cu3O6.5 can be explained in the same model. The result of the present study suggests that the Sternheimer antishielding factor γ∞ is certainly effective in the case of ionic model, although a negligibly small value has been argued from viewpoint of the band calculation.

  6. Beer-Lambert-Law Parametric Model of Reflectance Spectra for Dyed Fabrics

    Science.gov (United States)

    2016-06-06

    A3) Next, it is reasonable to assume that the function IT(z), which is monotonically ...used as the test substrate for NIR dye application. The results of this study provide validation of the constructed parametric model within reasonable ...other spectral features depend on dye-solvent interactions [22,23,24]. These permittivity functions, however, should be considered as “ reasonable

  7. On conservative models of "the pair-production anomaly" in blazar spectra at Very High Energies

    CERN Document Server

    Dzhatdoev, T A

    2015-01-01

    For some blazars, the gamma-ray absorption features due to pair-production on the Extragalactic Background Light (EBL) are fainter than expected. The present work reviews the main models that could explain this paradox, with emphasis on conservative ones, that do not include any new physics. The models that are intrinsic to the source, do allow a very hard primary spectrum, but fail to explain a regular redshift dependence of the anomaly starting energy. The model that includes a contribution from secondary photons produced by cosmic rays (CR) near the Earth seems to require a well collimated CR beam, what is hard to achieve. Finally, the model with secondary photons produced in electromagnetic (EM) cascades initiated by primary gamma-rays is considered. In principle, it allows to decrease the statistical significance of the anomaly and, while requiring quite low EGMF strength B, does not contradict to most contemporary constraints on the B value. Additionally, it is shown that the recently observed correlati...

  8. Modeling Soil Organic Carbon at Regional Scale by Combining Multi-Spectral Images with Laboratory Spectra

    DEFF Research Database (Denmark)

    Peng, Yi; Xiong, Xiong; Adhikari, Kabindra

    2015-01-01

    results by separately modeling uplands and wetlands. A total of 328 topsoil samples were collected and analyzed for SOC. Satellite Pour l’Observation de la Terre (SPOT5), Landsat Data Continuity Mission (Landsat 8) images, laboratory Vis-NIR and other ancillary environmental data including terrain...

  9. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. Spectra and quantum efficiency of light-emitting diodes based on GaN heterostructures with quantum wells and their dependence on current and voltage

    CERN Document Server

    Kudryashov, V E; Turkin, A N; Yunovich, A E; Kovalev, A N; Manyakhin, F I

    2001-01-01

    Spectra and quantum efficiency of light-emitted diodes based on heterostructures InGaN/AlGaN/GaN with multiple quantum wells have been studied at currents J = 10 sup - sup 6 -10 sup - sup 1 A. Minor differences in quantum efficiency (of +- 10% at J approx = 10 mA) are caused by sufficiently different distribution of effective charges in the space charge region as well as by different role of the tunnel component of current at low voltages. The main peak in spectra near of 2.35-2.36 eV at small current (0.05-0.5 mA) does not depend on the voltage and is explained by radiative transitions in localized states. At J > 1 mA the spectral band 2.36-2.52 eV shifts with gamma current. The band form is described in the 4-parameter model of tail population of two-dimensional energy-level density

  11. Inconsistencies with the single impurity Undersign model in photoelectron spectra of cerium heavy fermion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, J.J.; Arko, A.J; Canfield, P.C.; Fisk, Z.; Barlett, R.J.; Smith, J.L.; Thompson, J.D. (Los Alamos National Lab., NM (United States)); Lawrence, J. (California Univ., Irvine, CA (United States))

    1991-01-01

    We have re-examined the temperature-dependence of the valence band 4f features in Ce-based heavy fermions. We measured the phonon broadening of the Si-2p core levels in CeSi{sub 2} by determining the increase of the full width at half-maximum (FWHM) as a function of temperature. We discovered that all the temperature dependence is exactly accounted for, and there is none left over to attribute to any Kondo effects. We concluded that the feature of E{sub F} in Ce-based heavy fermions cannot be a Kondo resonance. 16 refs., 3 figs.

  12. Spectra of produced particles at CERN SPS heavy-ion collisions from a parton-cascade model

    CERN Document Server

    Srivastava, D K; Srivastava, Dinesh Kumar; Geiger, Klaus

    1998-01-01

    We evaluate the spectra of produced particles (pions, kaons, antiprotons) from partonic cascades which may develop in the wake of heavy-ion collisions at CERN SPS energies and which may hadronize by formation of clusters which decay into hadrons. Using the experimental data obtained by NA35 and NA44 collaborations for S+S and Pb+Pb collisions, we conclude that the Monte Carlo implementation of the recently developed parton-cascade/cluster-hadronization model provides a reasonable description of the distributions of the particles produced in such collisions. While the rapidity distribution of the mid-rapidity protons is described reasonably well, their transverse momentum distribution falls too rapidly compared to the experimental values, implying a significant effect of final state scattering among the produced hadrons neglected so far.

  13. AN INTEGRATED MODEL FOR THE PRODUCTION OF X-RAY TIME LAGS AND QUIESCENT SPECTRA FROM HOMOGENEOUS AND INHOMOGENEOUS BLACK HOLE ACCRETION CORONAE

    Energy Technology Data Exchange (ETDEWEB)

    Kroon, John J.; Becker, Peter A., E-mail: jkroon@gmu.edu, E-mail: pbecker@gmu.edu [Department of Physics and Astronomy, George Mason University, Fairfax, VA 22030-4444 (United States)

    2016-04-20

    Many accreting black holes manifest time lags during outbursts, in which the hard Fourier component typically lags behind the soft component. Despite decades of observations of this phenomenon, the underlying physical explanation for the time lags has remained elusive, although there are suggestions that Compton reverberation plays an important role. However, the lack of analytical solutions has hindered the interpretation of the available data. In this paper, we investigate the generation of X-ray time lags in Compton scattering coronae using a new mathematical approach based on analysis of the Fourier-transformed transport equation. By solving this equation, we obtain the Fourier transform of the radiation Green’s function, which allows us to calculate the exact dependence of the time lags on the Fourier frequency, for both homogeneous and inhomogeneous coronal clouds. We use the new formalism to explore a variety of injection scenarios, including both monochromatic and broadband (bremsstrahlung) seed photon injection. We show that our model can successfully reproduce both the observed time lags and the time-averaged (quiescent) X-ray spectra for Cyg X-1 and GX 339-04, using a single set of coronal parameters for each source. The time lags are the result of impulsive bremsstrahlung injection occurring near the outer edge of the corona, while the time-averaged spectra are the result of continual distributed injection of soft photons throughout the cloud.

  14. Application of Multivariate Strategies to the Classification of Pharmaceutical Excipient Manufacturers Based on Near-Infrared (NIR) Spectra.

    Science.gov (United States)

    Wang, Ting; Ibrahim, Ahmed; Potts, Alan R; Hoag, Stephen W

    2015-11-01

    Using partial least square discriminate analysis (PLSDA), we studied the spectroscopic differences between the commonly used filler-binder microcrystalline cellulose (MCC) from five manufactures. These samples had subtle differences in the chemical and physical properties, which are often the cause of differences in excipient performance. Studying these differences allowed us to build and validate a model to classify five manufacturers of MCC using near-infrared (NIR) spectra. The sample training set includes 39 MCC samples collected from five manufactures with regions spanning the United States of America, Japan, Taiwan, Germany, and Brazil. The samples from individual manufacturers include diverse grades that differ in moisture content, particle size, and bulk density. Optimized pretreatment methods were identified as standard normal variate normalization, followed by Savitzky-Golay second derivative, mean centering, and orthogonal signal correction. The model was optimized with cross-validation and validated with an independent sample set comprising nine samples collected from those five manufacturers. The results showed that none of the samples in the independent validation set was misclassified. The score and loading plots revealed that the differences in content of oxidized cellulose group, water content and states, hydrogen bonding, and degree of polymerization of the MCC samples are responsible for the class differentiation. Permutation test demonstrated that the outcome of the PLSDA model was significantly different from that of the randomly generated model. The advantages and limitations of the method in this type of application were discussed.

  15. Modeling Spectra of Icy Satellites and Cometary Icy Particles Using Multi-Sphere T-Matrix Code

    Science.gov (United States)

    Kolokolova, Ludmilla; Mackowski, Daniel; Pitman, Karly M.; Joseph, Emily C. S.; Buratti, Bonnie J.; Protopapa, Silvia; Kelley, Michael S.

    2016-10-01

    The Multi-Sphere T-matrix code (MSTM) allows rigorous computations of characteristics of the light scattered by a cluster of spherical particles. It was introduced to the scientific community in 1996 (Mackowski & Mishchenko, 1996, JOSA A, 13, 2266). Later it was put online and became one of the most popular codes to study photopolarimetric properties of aggregated particles. Later versions of this code, especially its parallelized version MSTM3 (Mackowski & Mishchenko, 2011, JQSRT, 112, 2182), were used to compute angular and wavelength dependence of the intensity and polarization of light scattered by aggregates of up to 4000 constituent particles (Kolokolova & Mackowski, 2012, JQSRT, 113, 2567). The version MSTM4 considers large thick slabs of spheres (Mackowski, 2014, Proc. of the Workshop ``Scattering by aggregates``, Bremen, Germany, March 2014, Th. Wriedt & Yu. Eremin, Eds., 6) and is significantly different from the earlier versions. It adopts a Discrete Fourier Convolution, implemented using a Fast Fourier Transform, for evaluation of the exciting field. MSTM4 is able to treat dozens of thousands of spheres and is about 100 times faster than the MSTM3 code. This allows us not only to compute the light scattering properties of a large number of electromagnetically interacting constituent particles, but also to perform multi-wavelength and multi-angular computations using computer resources with rather reasonable CPU and computer memory. We used MSTM4 to model near-infrared spectra of icy satellites of Saturn (Rhea, Dione, and Tethys data from Cassini VIMS), and of icy particles observed in the coma of comet 103P/Hartley 2 (data from EPOXI/DI HRII). Results of our modeling show that in the case of icy satellites the best fit to the observed spectra is provided by regolith made of spheres of radius ~1 micron with a porosity in the range 85% - 95%, which slightly varies for the different satellites. Fitting the spectra of the cometary icy particles requires icy

  16. Synthesis, infrared and fluorescence spectra of lanthanide complexes with a new amide-based 1,3,4-oxadiazole derivative

    Science.gov (United States)

    Tang, Xiao-Liang; Dou, Wei; Chen, Su-Wen; Dang, Fang-Fang; Liu, Wei-Sheng

    2007-10-01

    A new amide-based 1,3,4-oxadiazole derivative ligand 2,5-bis[2-( N, N-diethyl-1'-oxopropylamide)phenyl]-1,3,4-oxadiazole (L) and its complexes, Ln(NO 3) 3L (Ln = La, Eu, Gd, Tb, Er), were synthesized. The complexes were characterized by elemental analysis, infrared spectra and conductivity. The lanthanide ions were coordinated by O atoms from C dbnd O. The fluorescence properties of Eu(NO 3) 3L and Tb(NO 3) 3L in the solid state and in different solvents were investigated. Under the excitation of UV light, these complexes exhibit characteristic fluorescence of europium and terbium ions. The solvent factors influencing the fluorescent intensity were discussed.

  17. Modelling lightcurves and spectra of transient Anomalous X-ray Pulsars

    CERN Document Server

    Zane, S; Turolla, R; Israel, G L; Nobili, L; Stella, L

    2011-01-01

    We present the first detailed joint modelling of both the timing and spectral properties during the outburst decay of transient anomalous X-ray pulsars. We consider the two sources XTE J1810-197 and CXOU J164710.2-455216, and describe the source decline in the framework of a twisted magnetosphere model, using Monte Carlo simulations of magnetospheric scattering and mimicking localized heat deposition at the NS surface following the activity. Our results support a picture in which a limited portion of the star surface close to one of the magnetic poles is heated at the outburst onset. The subsequent evolution is driven both by the cooling/varying size of the heated cap and by a progressive untwisting of the magnetosphere.

  18. Modelling lightcurves and spectra of transient Anomalous X-ray Pulsars

    Science.gov (United States)

    Zane, S.; Albano, A.; Turolla, R.; Israel, G. L.; Nobili, L.; Stella, L.

    2011-09-01

    We present the first detailed joint modelling of both the timing and spectral properties during the outburst decay of transient anomalous X-ray pulsars. We consider the two sources XTE J1810-197 and CXOU J164710.2-455216, and describe the source decline in the framework of a twisted magnetosphere model, using Monte Carlo simulations of magnetospheric scattering and mimicking localized heat deposition at the NS surface following the activity. Our results support a picture in which a limited portion of the star surface close to one of the magnetic poles is heated at the outburst onset. The subsequent evolution is driven both by the cooling/varying size of the heated cap and by a progressive untwisting of the magnetosphere.

  19. The effect of instanton-induced interaction on -wave meson spectra in constituent quark model

    Indian Academy of Sciences (India)

    Bhavyashri; S Sarangi; Godfrey Saldanha; K B Vijaya Kumar

    2008-01-01

    The mass spectrum of the -wave mesons is considered in a non-relativistic constituent quark model. The full Hamiltonian used in the investigation includes the kinetic energy, the confinement potential, the one-gluon-exchange potential (OGEP) and the instanton-induced quark-antiquark interaction (III). A good description of the mass spectrum is obtained. The respective role of III and OGEP in the P-wave meson spectrum is discussed.

  20. Augmentation of ENDF/B fission product gamma-ray spectra by calculated spectra

    Energy Technology Data Exchange (ETDEWEB)

    Katakura, J. (Japan Atomic Energy Research Inst., Tokai-mura, Naka-gun, Ibaraki-ken (Japan)); England, T.R. (Los Alamos National Lab., NM (United States))

    1991-11-01

    Gamma-ray spectral data of the ENDF/B-V fission product decay data file have been augmented by calculated spectra. The calculations were performed with a model using beta strength functions and cascade gamma-ray transitions. The calculated spectra were applied to individual fission product nuclides. Comparisons with several hundred measured aggregate gamma spectra after fission were performed to confirm the applicability of the calculated spectra. The augmentation was extended to a preliminary ENDF/B-VI file, and to beta spectra. Appendix C provides information on the total decay energies for individual products and some comparisons of measured and aggregate values based on the preliminary ENDF/B-VI files. 15 refs., 411 figs.

  1. Long-Term Changes in Stratospheric Age Spectra in the 21st Century in the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM)

    Science.gov (United States)

    Li, Feng; Waugh, Darryn W.; Douglass, Anne R.; Newman, Paul A.; Strahan, Susan E.; Ma, Jun; Nielsen, J. Eric; Liang, Qing

    2012-01-01

    In this study we investigate the long-term variations in the stratospheric age spectra using simulations of the 21st century with the Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM). Our purposes are to characterize the long-term changes in the age spectra and identify processes that cause the decrease of the mean age in a warming climate. Changes in the age spectra in the 21st century simulations are characterized by decreases in the modal age, the mean age, the spectral width, and the tail decay timescale. Our analyses show that the decrease in the mean age is caused by two processes: the acceleration of the residual circulation that increases the young air masses in the stratosphere, and the weakening of the recirculation that leads to the decrease of tail of the age spectra and the decrease of the old air masses. The weakening of the stratospheric recirculation is also strongly correlated with the increase of the residual circulation. One important result of this study is that the decrease of the tail of the age spectra makes an important contribution to the decrease of the main age. Long-term changes in the stratospheric isentropic mixing are investigated. Mixing increases in the subtropical lower stratosphere, but its impact on the age spectra is outweighed by the increase of the residual circulation. The impacts of the long-term changes in the age spectra on long-lived chemical traces are also investigated. 37 2

  2. Wind Profiles and Wave Spectra for Potential Wind Farms in South China Sea. Part II: Wave Spectrum Model

    Directory of Open Access Journals (Sweden)

    Yichao Liu

    2017-01-01

    Full Text Available Along with the commercialization of offshore wind energy in China, the South China Sea has been identified as ideal for constructing offshore wind farms, especially for farms consisting of floating wind turbines over deep waters. Since the wind profiles and wave spectra are somewhat primitive for the design of an offshore wind turbine, engineering models describing the wind and wave characteristics in the South China Sea area are necessary for the offshore wind energy exploitation given the meteorological, hydrological, and geographical differences between the South China Sea and the North/Norwegian Sea, where the commonly used wind profile and wave spectrum models were designated. In the present study; a series of numerical simulations were conducted to reveal the wave characteristics in the South China Sea under both typhoon and non-typhoon conditions. By analyzing the simulation results; the applicability of the Joint North Sea Wave Project (JONSWAP spectrum model; in terms of characterizing the wind-induced wave fields in the South China Sea; was discussed. In detail; the key parameters of the JONSWAP spectrum model; such as the Phillips constant; spectral width parameter; peak-enhancement factor, and high frequency tail decay; were investigated in the context of finding suitable values.

  3. [Research on spectra recognition method for cabbages and weeds based on PCA and SIMCA].

    Science.gov (United States)

    Zu, Qin; Deng, Wei; Wang, Xiu; Zhao, Chun-Jiang

    2013-10-01

    In order to improve the accuracy and efficiency of weed identification, the difference of spectral reflectance was employed to distinguish between crops and weeds. Firstly, the different combinations of Savitzky-Golay (SG) convolutional derivation and multiplicative scattering correction (MSC) method were applied to preprocess the raw spectral data. Then the clustering analysis of various types of plants was completed by using principal component analysis (PCA) method, and the feature wavelengths which were sensitive for classifying various types of plants were extracted according to the corresponding loading plots of the optimal principal components in PCA results. Finally, setting the feature wavelengths as the input variables, the soft independent modeling of class analogy (SIMCA) classification method was used to identify the various types of plants. The experimental results of classifying cabbages and weeds showed that on the basis of the optimal pretreatment by a synthetic application of MSC and SG convolutional derivation with SG's parameters set as 1rd order derivation, 3th degree polynomial and 51 smoothing points, 23 feature wavelengths were extracted in accordance with the top three principal components in PCA results. When SIMCA method was used for classification while the previously selected 23 feature wavelengths were set as the input variables, the classification rates of the modeling set and the prediction set were respectively up to 98.6% and 100%.

  4. Inelastic e+Mg collision data and its impact on modelling stellar and supernova spectra

    Science.gov (United States)

    Barklem, P. S.; Osorio, Y.; Fursa, D. V.; Bray, I.; Zatsarinny, O.; Bartschat, K.; Jerkstrand, A.

    2017-09-01

    Results of calculations for inelastic e+Mg effective collision strengths for the lowest 25 physical states of Mg i (up to 3s6p1P), and thus 300 transitions, from the convergent close-coupling (CCC) and the B-spline R-matrix (BSR) methods are presented. At temperatures of interest, 5000 K, the results of the two calculations differ on average by only 4%, with a scatter of 27%. As the methods are independent, this suggests that the calculations provide datasets for e+Mg collisions accurate to this level. Comparison with the commonly used dataset compiled by Mauas et al. (1988, ApJ, 330, 1008), covering 25 transitions among 12 states, suggests the Mauas et al. data are on average 57% too low, and with a very large scatter of a factor of 6.5. In particular the collision strength for the transition corresponding to the Mg i intercombination line at 457 nm is significantly underestimated by Mauas et al., which has consequences for models that employ this dataset. In giant stars the new data leads to a stronger line compared to previous non-LTE calculations, and thus a reduction in the non-LTE abundance correction by 0.1 dex ( 25%). A non-LTE calculation in a supernova ejecta model shows this line becomes significantly stronger, by a factor of around two, alleviating the discrepancy where the 457 nm line in typical models with Mg/O ratios close to solar tended to be too weak compared to observations. Full Tables 2 and 3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A11

  5. Excitation spectra of solitary waves in scalar field models with polynomial self-interaction

    CERN Document Server

    Gani, Vakhid A; Lizunova, Mariya A; Mrozovskaya, Elizaveta V

    2016-01-01

    We study excitations of solitary waves -- the kinks -- in scalar models with degree eight polynomial self-interaction in (1+1) dimensions. We perform numerical studies of scattering of two kinks with an exponential asymptotic off each other and analyse the occurring resonance phenomena. We connect these phenomena to the energy exchange between the translational and the vibrational modes of the colliding kinks. We also point out that the interaction of two kinks with power-law asymptotic can lead to a long-range interaction between the two kinks.

  6. Modeling the lasing spectra of InAs/InP Quantum dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2011-01-01

    We report a theoretical model for InAs/InP quantum-dash (Qdash) lasers incorporating a coupled set of rate equations taking into account the inhomogeneous broadening due to Qdash size fluctuation, the homogeneous broadening due to optical gain of a single Qdash, and the longitudinal cavity modes. The role of cavity length on the Qdash lasing characteristics, particularly the redshift in the peak lasing wavelength, is analyzed and compared with the experimental results by attributing it to the active region inhomogeneity. © 2011 American Institute of Physics.

  7. Statistical Properties of the Reaistic Model Spectra for Doubly-Odd Nuclei

    Institute of Scientific and Technical Information of China (English)

    程南璞; 陈志谦; 陈洪

    2002-01-01

    The statistical properties of the energy levels calculated for the doubly-odd nuclei 84 y, 124Cs and 156Tb within the queasiparticle plus axially symmetric rotor model are studied by means of the two standard statistical tests of random-matrix theory, i.e. the distribution function p ( s) of the nearest-neighbour level spacings and the spectral rigidity (Δ3 statistics). We also investigate the Brody distribution function pB (s) with a single parameter that describes the chaotic degree of the systematic dynamics and the transition behaviour of the spectral fluctuations between Poisson and Gauss orthogonal ensemble limits.

  8. Temperature-invariant photoelectron spectra in cerium heavy-fermion compounds: Inconsistencies with the Kondo model

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, J.J.; Arko, A.J.; Lawrence, J.; Canfield, P.C.; Fisk, Z.; Bartlett, R.J.; Thompson, J.D. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States))

    1992-01-13

    4{ital f} levels in Ce heavy-fermion compounds are examined using resonant photoemission. We find the following inconsistencies with the predictions of the Kondo model: (a) All temperature dependence can be accounted for simply by phonon broadening and the Fermi function; (b) the spectral weights of the features near {ital E}{sub {ital F}} do not scale with {ital T}{sub {ital K}}; and (c) the line shape of the feature previously identified as the Kondo resonance is Lorentzian and about an order of magnitude broader than predictions. Instrument resolution is not a limiting factor.

  9. Spectra and electromagnetic transitions of 72-84Kr in the interacting boson model-1

    Science.gov (United States)

    Bai, Hong-Bo; Li, Xiao-Wei; Lü, Li-Jun; Dong, Hong-Fei; Wang, Yin; Zhang, Jin-Fu

    2016-07-01

    Within the framework of the interacting boson model-1, the energy levels and electromagnetic transitions in 72-84Kr isotopes are calculated. The structures of the eigenstate and Hamiltonian matrix for some low-lying states are also calculated. The calculated results are compared with available experimental data, and the results are generally in good agreement. The present study shows that the 72,74,76,80,82,84Kr isotopes are in the transition from U(5) → SU(3), and 78Kr is in the transition from U(5) → O(6). Supported by NSFC(11465001,11165001) and Natural Science Foundation of Inner Mongolia of China (2013MS0117)

  10. Modeling the lasing spectra of InAs/InP Quantum dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2011-03-09

    We report a theoretical model for InAs/InP quantum-dash (Qdash) lasers incorporating a coupled set of rate equations taking into account the inhomogeneous broadening due to Qdash size fluctuation, the homogeneous broadening due to optical gain of a single Qdash, and the longitudinal cavity modes. The role of cavity length on the Qdash lasing characteristics, particularly the redshift in the peak lasing wavelength, is analyzed and compared with the experimental results by attributing it to the active region inhomogeneity.

  11. Cluster Based Text Classification Model

    DEFF Research Database (Denmark)

    2011-01-01

    We propose a cluster based classification model for suspicious email detection and other text classification tasks. The text classification tasks comprise many training examples that require a complex classification model. Using clusters for classification makes the model simpler and increases th...... datasets. Our model also outperforms A Decision Cluster Classification (ADCC) and the Decision Cluster Forest Classification (DCFC) models on the Reuters-21578 dataset....

  12. A Climatology of Tropospheric CO over the Central and Southeastern United States and the Southwestern Pacific Ocean Derived from Space, Air, and Ground-based Infrared Interferometer Spectra

    Science.gov (United States)

    McMillian, W. Wallace; Strow, L. Larrabee; Revercomb, H.; Knuteson, R.; Thompson, A.

    2003-01-01

    This final report summarizes all research activities and publications undertaken as part of NASA Atmospheric Chemistry and Modeling Analysis Program (ACMAP) Grant NAG-1-2022, 'A Climatology of Tropospheric CO over the Central and Southeastern United States and the Southwestern Pacific Ocean Derived from Space, Air, and Ground-based Infrared Interferometer Spectra'. Major project accomplishments include: (1) analysis of more than 300,000 AERI spectra from the ARM SGP site yielding a 5-year (1998-2002) timeseries of CO retrievals from the Lamont, OK AERI; (2) development of a prototype CO profile retrieval algorithm for AERI spectra; (3) validation and publication of the first CO retrievals from the Scanning High-resolution Interferometer Sounder (SHIS); and (4) development of a prototype AERI tropospheric O3 retrieval algorithm. Compilation and publication of the 5-year Lamont, OK timeseries is underway including a new collaboration with scientists at the Lawrence Berkeley National Laboratory. Public access to this data will be provided upon article submission. A comprehensive CO analysis of the archive of HIS spectra of remains as the only originally proposed activity with little progress. The greatest challenge faced in this project was motivating the University of Wisconsin Co-Investigators to deliver their archived HIS and AERIOO data along with the requisite temperature and water vapor profiles in a timely manner. Part of the supplied HIS dataset from ASHOE may be analyzed as part of a Master s Thesis under a separate project. Our success with the SAFARI 2000 SHIS CO analysis demonstrates the utility of such aircraft remote sensing data given the proper support from the instrument investigators. In addition to the PI and Co-I s, personnel involved in this CO climatology project include one Post Doctoral Fellow, one Research Scientist, two graduate students, and two undergraduate students. A total of fifteen presentations regarding research related to this

  13. Quantum states for quantum processes: A toy model for ammonia inversion spectra

    Energy Technology Data Exchange (ETDEWEB)

    Arteca, Gustavo A. [Departement de Chimie et Biochimie and Biomolecular Sciences Programme, Laurentian University, Ramsey Lake Road, Sudbury, Ontario, Canada P3E 2C6 (Canada); Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden); Tapia, O. [Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden)

    2011-07-15

    Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the ''chemical species.'' This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

  14. Modeling the relationship between Higuchi's fractal dimension and Fourier spectra of physiological signals.

    Science.gov (United States)

    Kalauzi, Aleksandar; Bojić, Tijana; Vuckovic, Aleksandra

    2012-07-01

    The exact mathematical relationship between FFT spectrum and fractal dimension (FD) of an experimentally recorded signal is not known. In this work, we tried to calculate signal FD directly from its Fourier amplitudes. First, dependence of Higuchi's FD of mathematical sinusoids on their individual frequencies was modeled with a two-parameter exponential function. Next, FD of a finite sum of sinusoids was found to be a weighted average of their FDs, weighting factors being their Fourier amplitudes raised to a fractal degree. Exponent dependence on frequency was modeled with exponential, power and logarithmic functions. A set of 280 EEG signals and Weierstrass functions were analyzed. Cross-validation was done within EEG signals and between them and Weierstrass functions. Exponential dependence of fractal exponents on frequency was found to be the most accurate. In this work, signal FD was for the first time expressed as a fractal weighted average of FD values of its Fourier components, also allowing researchers to perform direct estimation of signal fractal dimension from its FFT spectrum.

  15. Trace gas column retrieval from IR nadir spectra - a model study for SCIAMACHY

    Science.gov (United States)

    de Beek, R.; Buchwitz, M.; Rozanov, V. V.; Burrows, J. P.

    2004-01-01

    The SCanning Imaging Absorption SpectroMeter for Atmospheric CHartographY (SCIAMACHY) is part of the European satellite ENVISAT launched at 1st March 2002. It is a follow-on instrument of the Global Ozone Monitoring Experiment (GOME) flying on ERS-2 and, compared to GOME, has extended capabilities. Using measurements of the direct extra-terrestrial solar spectrum and sun-light reflected and scattered by the earth atmosphere or surface SCIAMACHY detects atmospheric absorption of several trace species absorbing in spectral regions from the ultraviolet to the near infrared (240-2380 nm). Vertical columns of H 2O, N 2O, CO, and CH 4 can be retrieved using SCIAMACHY Channel 8 near-infrared nadir measurements. In this study, selected atmospheric and instrument specific errors relevant for the retrieval are analysed. Spectral windows of Channel 8 are considered, which are currently used for the operational near-real-time processing. For this purpose, spectral error patterns have been simulated as well as sun-normalised model radiances for nadir scanning mode, the latter using the radiative transfer model SCIATRAN. Focus are the polarisation sensitivity and dark signals of the instrument. Further on, accuracy estimates for a number of different atmospheric scenarios are presented.

  16. Revisiting the Infrared Spectra of Active Galactic Nuclei with a New Torus Emission Model

    CERN Document Server

    Fritz, J; Hatziminaoglou, E

    2006-01-01

    We describe improved modelling of the emission by dust in a toroidal--like structure heated by a central illuminating source within Active Galactic Nuclei (AGN). We chose a simple but realistic torus geometry, a flared disc, and a dust grain distribution function including a full range of grain sizes. The optical depth within the torus is computed in detail taking into account the different sublimation temperatures of the silicate and graphite grains, which solves previously reported inconsistencies in the silicate emission feature in type-1 AGN. We exploit this model to study the spectral energy distributions (SEDs) of 58 extragalactic (both type-1 and type-2) sources using archival optical and infrared (IR) data. We find that both AGN and starburst contributions are often required to reproduce the observed SEDs, although in a few cases they are very well fitted by a pure AGN component. The AGN contribution to the far-IR luminosity is found to be higher in type-1 sources, with all the type-2 requiring a subs...

  17. Particle spectra and efficiency in nonlinear relativistic shock acceleration - survey of scattering models

    Science.gov (United States)

    Ellison, Donald C.; Warren, Donald C.; Bykov, Andrei M.

    2016-03-01

    We include a general form for the scattering mean free path, λmfp(p), in a nonlinear Monte Carlo model of relativistic shock formation and Fermi acceleration. Particle-in-cell simulations, as well as analytic work, suggest that relativistic shocks tend to produce short-scale, self-generated magnetic turbulence that leads to a scattering mean free path with a stronger momentum dependence than the λmfp ∝ p dependence for Bohm diffusion. In unmagnetized shocks, this turbulence is strong enough to dominate the background magnetic field so the shock can be treated as parallel regardless of the initial magnetic field orientation, making application to γ-ray bursts, pulsar winds, type Ibc supernovae, and extragalactic radio sources more straightforward and realistic. In addition to changing the scale of the shock precursor, we show that, when nonlinear effects from efficient Fermi acceleration are taken into account, the momentum dependence of λmfp(p) has an important influence on the efficiency of cosmic ray production as well as the accelerated particle spectral shape. These effects are absent in non-relativistic shocks and do not appear in relativistic shock models unless nonlinear effects are self-consistently described. We show, for limited examples, how the changes in Fermi acceleration translate to changes in the intensity and spectral shape of γ-ray emission from proton-proton interactions and pion-decay radiation.

  18. Quantum states for quantum processes: A toy model for ammonia inversion spectra

    Science.gov (United States)

    Arteca, Gustavo A.; Tapia, O.

    2011-07-01

    Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the “chemical species.” This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

  19. Development of a seismic design method based on response spectra for building structures

    Institute of Scientific and Technical Information of China (English)

    ZHOU Xiyuan; YU Ruifang

    2007-01-01

    The assumption and problem of the mode-superposition response spectrum method in seismic design code is discussed based on a brief review of the development of the seismic design method for building structures. The scope of application for the classical damping theory is ana- lyzed and the necessity of the research on mode-superposition method for non-classical damping is presented. The pro- gresses on the mode superposition response spectrum theory are discussed. This includes: 1) the complex mode superposi- tion method (in real form) for the non-classically damped linear system and the general calculation formula for the application of code; 2) the complex complete quadratic com- bination (CCQC) method for the non-classically damped linear system, which is based on the same assumptions as in deducing the complete quadratic combination (CQC) method which is popularly used in seismic design codes of many countries; 3) the complex complete quadratic combination with three components (CCQC3) method, which is a general- ization of the CCQC method to the case of multi-components and multiple-support seismic excitations and deducing cor- responding method; 4) the approach for calculation of seismic response of the non-classically damped system with over- critical damping and the calculation method of seismic response for the linear system with multiple eigenvalues; 5) the time-dependent CCQC(t) algorithm considering non- stationary earthquake ground motion; 6) an applied and effec- tive method to solve the low order complex vector basis for the large linear non-classically damped system, which can be expediently used in practice to avoid the unknown errors coming from the forced uncoupling method; 7) bringing for- ward the concept of partial quadratic combination in order to reduce the calculation amount of CQC and CCQC methods, and studying the primary estimation-criterion. The reason- ability and applicable scope of these methods are also briefly discussed in this

  20. On Spectra of Linearized Operators for Keller-Segel Models of Chemotaxis

    CERN Document Server

    Dejak, S I; Ovchinnikov, Yu N; Sigal, I M

    2011-01-01

    We consider the phenomenon of collapse in the critical Keller-Segel equation (KS) which models chemotactic aggregation of micro-organisms underlying many social activities, e.g. fruiting body development and biofilm formation. Also KS describes the collapse of a gas of self-gravitating Brownian particles. We find the fluctuation spectrum around the collapsing family of steady states for these equations, which is instrumental in derivation of the critical collapse law. To this end we develop a rigorous version of the method of matched asymptotics for the spectral analysis of a class of second order differential operators containing the linearized Keller-Segel operators (and as we argue linearized operators appearing in nonlinear evolution problems). We explain how the results we obtain are used to derive the critical collapse law, as well as for proving its stability.

  1. Gamma-ray bursts from magnetospheric plasma oscillations. II - Model spectra

    Science.gov (United States)

    Melia, Fulvio

    1990-01-01

    Several mechanisms for the primary release of energy in gamma-ray bursts (GRBs) may result in the excitation of relativistic, magnetospheric plasma oscillations above the polar cap of a neutron star. This paper presents a survey of detailed calculations of the inverse Compton scattering interaction between the sinusoidally accelerated particles in relativistic, magnetospheric plasma oscillations and the self-consistently determined thermal radiation from the stellar surface. The upscattered photons are boosted to gamma-ray energies and a Monte Carlo simulation is used to obtain the spectrum for different viewing angles relative to the magnetic field in the oscillating region. It is shown that several GRB spectral characteristics may be understood in the context of a model wherein the overall spectrum changes with aspect angle as a result of the superposition of four components with different angular distributions.

  2. Particle spectra and efficiency in nonlinear relativistic shock acceleration: survey of scattering models

    CERN Document Server

    Ellison, Donald C; Bykov, Andrei M

    2015-01-01

    We include a general form for the scattering mean free path in a nonlinear Monte Carlo model of relativistic shock formation and Fermi acceleration. Particle-in-cell (PIC) simulations, as well as analytic work, suggest that relativistic shocks tend to produce short-scale, self-generated magnetic turbulence that leads to a scattering mean free path (mfp) with a stronger momentum dependence than the mfp ~ p dependence for Bohm diffusion. In unmagnetized shocks, this turbulence is strong enough to dominate the background magnetic field so the shock can be treated as parallel regardless of the initial magnetic field orientation, making application to gamma-ray bursts (GRBs), pulsar winds, Type Ibc supernovae, and extra-galactic radio sources more straightforward and realistic. In addition to changing the scale of the shock precursor, we show that, when nonlinear effects from efficient Fermi acceleration are taken into account, the momentum dependence of the mfp has an important influence on the efficiency of cosm...

  3. Method for gesture based modeling

    DEFF Research Database (Denmark)

    2006-01-01

    A computer program based method is described for creating models using gestures. On an input device, such as an electronic whiteboard, a user draws a gesture which is recognized by a computer program and interpreted relative to a predetermined meta-model. Based on the interpretation, an algorithm...... is assigned to the gesture drawn by the user. The executed algorithm may, for example, consist in creating a new model element, modifying an existing model element, or deleting an existing model element....

  4. Modelling telluric line spectra in the optical and infrared with an application to VLT/X-Shooter spectr

    CERN Document Server

    Rudolf, N; Schneider, P C; Schmitt, J H M M

    2016-01-01

    Earth's atmosphere imprints a large number of telluric absorption and emission lines on astronomical spectra, especially in the near infrared, that need to be removed before analysing the affected wavelength regions. These lines are typically removed by comparison to A- or B-type stars used as telluric standards that themselves have strong hydrogen lines, which complicates the removal of telluric lines. We have developed a method to circumvent that problem. For our IDL software package tellrem we used a recent approach to model telluric absorption features with the line-by-line radiative transfer model (LBLRTM). The broad wavelength coverage of the X-Shooter at VLT allows us to expand their technique by determining the abundances of the most important telluric molecules H2O, O2, CO2, and CH4 from sufficiently isolated line groups. For individual observations we construct a telluric absorption model for most of the spectral range that is used to remove the telluric absorption from the object spectrum. We remov...

  5. Relativistic X-ray reverberation modelling of the combined time-averaged and lag-energy spectra in AGN

    CERN Document Server

    Chainakun, P; Kara, E

    2016-01-01

    General relativistic ray tracing simulations of the time-averaged spectrum and energy-dependent time delays in AGN are presented. We model the lamp-post geometry in which the accreting gas is illuminated by an X-ray source located on the rotation axis of the black hole. The spectroscopic features imprinted in the reflection component are modelled using REFLIONX. The associated time delays after the direct continuum, known as reverberation lags, are computed including the full effects of dilution and ionization gradients on the disc. We perform, for the first time, simultaneous fitting of the time-averaged and lag-energy spectra in three AGN: Mrk 335, IRAS 13224-3809 and Ark 564 observed with XMM-Newton. The best fitting source height and central mass of each AGN partly agree with those previously reported. We find that including the ionization gradient in the model naturally explains lag-energy observations in which the 3 keV and 7-10 keV bands precede other bands. To obtain the clear 3 keV and 7-10 keV dips ...

  6. LAMOST Observations in the Kepler Field. Analysis of the Stellar Parameters Measured with LASP Based on Low-resolution Spectra

    Science.gov (United States)

    Ren, Anbing; Fu, Jianning; De Cat, Peter; Wu, Yue; Yang, Xiaohu; Shi, Jianrong; Luo, Ali; Zhang, Haotong; Dong, Subo; Zhang, Ruyuan; Zhang, Yong; Hou, Yonghui; Wang, Yuefei; Cao, Zihuang; Du, Bing

    2016-08-01

    All 14 subfields of the Kepler field were observed at least once with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (lamost, Xinglong Observatory, China) during the 2012-2014 observation seasons. There are 88,628 reduced spectra with a signal-to-noise ratio in the g band (S/N g ) ≥ 6 after the first round (2012-2014) of observations of the lamost- Kepler project (LK-project). By adopting the upgraded version of the lamost Stellar Parameter pipeline (lasp), we have determined the atmospheric parameters ({T}{eff}, {log}g, and [Fe/H]) and heliocentric radial velocity v rad for 51,406 stars with 61,226 spectra. Compared with the atmospheric parameters derived from both high-resolution spectroscopy and asteroseismology for common stars in Huber et al., an external calibration of lasp atmospheric parameters was made, leading to the determination of the external errors for giants and dwarfs. Multiple spectroscopic observations of the same objects in the LK-project were used to estimate the internal uncertainties of the atmospheric parameters as a function of S/N g with the unbiased estimation method. The lasp atmospheric parameters were calibrated based on both the external and internal uncertainties for the giants and dwarfs. A general statistical analysis of the stellar parameters leads to the discovery of 106 candidate metal-poor stars, 9 candidate very metal-poor stars, and 18 candidate high-velocity stars. Fitting formulae were obtained segmentally for both the calibrated atmospheric parameters of the LK-project and the Kepler Input Catalog (KIC) parameters with common stars. The calibrated atmospheric parameters and radial velocities of the LK-project will be useful for studying stars in the Kepler field. ) located at the Xinglong Observatory, China.

  7. Physical inversion of the full IASI spectra: Assessment of atmospheric parameters retrievals, consistency of spectroscopy and forward modelling

    Science.gov (United States)

    Liuzzi, G.; Masiello, G.; Serio, C.; Venafra, S.; Camy-Peyret, C.

    2016-10-01

    Spectra observed by the Infrared Atmospheric Sounder Interferometer (IASI) have been used to assess both retrievals and the spectral quality and consistency of current forward models and spectroscopic databases for atmospheric gas line and continuum absorption. The analysis has been performed with thousands of observed spectra over sea surface in the Pacific Ocean close to the Mauna Loa (Hawaii) validation station. A simultaneous retrieval for surface temperature, atmospheric temperature, H2O, HDO, O3 profiles and gas average column abundance of CO2, CO, CH4, SO2, N2O, HNO3, NH3, OCS and CF4 has been performed and compared to in situ observations. The retrieval system considers the full IASI spectrum (all 8461 spectral channels on the range 645-2760 cm-1). We have found that the average column amount of atmospheric greenhouse gases can be retrieved with a precision better than 1% in most cases. The analysis of spectral residuals shows that, after inversion, they are generally reduced to within the IASI radiometric noise. However, larger residuals still appear for many of the most abundant gases, namely H2O, CH4 and CO2. The H2O ν2 spectral region is in general warmer (higher radiance) than observations. The CO2ν2 and N2O/CO2ν3 spectral regions now show a consistent behavior for channels, which are probing the troposphere. Updates in CH4 spectroscopy do not seem to improve the residuals. The effect of isotopic fractionation of HDO is evident in the 2500-2760 cm-1 region and in the atmospheric window around 1200 cm-1.

  8. Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire

    Directory of Open Access Journals (Sweden)

    Norman J. M. Horing

    2017-06-01

    Full Text Available This work is concerned with the derivation of the Green’s function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green’s function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green’s function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function. The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ(x-potential profile. This retarded Green’s function for propagation directly along the wire is determined exactly in terms of the corresponding Green’s function for the system without the δ(x-potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green’s function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.

  9. Non-linear power spectra of dark and luminous matter in halo model of structure formation

    CERN Document Server

    Kulinich, Yurij; Apunevych, Stepan

    2012-01-01

    The paper represents a comprehensive treatment of late stages of large-scale structure evolution within the framework of halo model. A number of modifications to basic theory are suggested. We have engineered simple yet accurate approximation to relate the amplitude of non-linear spherical density perturbation to the one of the linear. The theory for final stages of spherical overdensity evolution is revised in order to re-evaluate the dependences of collapse and critical overdensity parameters, $\\delta_{col}$, $\\delta_{ta}$ and $\\delta_{min}$, on redshift and other cosmological parameters. A new technique is proposed for straightforward computation of halo concentration parameter, $c$, without need to evaluate the $z_{col}$. Validity of the technique is proved for a number of $\\Lambda$CDM and $\\Lambda$WDM cosmologies. The parameters for Sheth-Tormen mass function are estimated, as well as new approximation is constructed for the dependence of subhalo mass function on initial power spectrum. The modified and ...

  10. Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire

    Science.gov (United States)

    Horing, Norman J. M.

    2017-06-01

    This work is concerned with the derivation of the Green's function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green's function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green's function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function). The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ (x ) -potential profile. This retarded Green's function for propagation directly along the wire is determined exactly in terms of the corresponding Green's function for the system without the δ (x ) -potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green's function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.

  11. Model Construct Based Enterprise Model Architecture and Its Modeling Approach

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In order to support enterprise integration, a kind of model construct based enterprise model architecture and its modeling approach are studied in this paper. First, the structural makeup and internal relationships of enterprise model architecture are discussed. Then, the concept of reusable model construct (MC) which belongs to the control view and can help to derive other views is proposed. The modeling approach based on model construct consists of three steps, reference model architecture synthesis, enterprise model customization, system design and implementation. According to MC based modeling approach a case study with the background of one-kind-product machinery manufacturing enterprises is illustrated. It is shown that proposal model construct based enterprise model architecture and modeling approach are practical and efficient.

  12. HMM-based Trust Model

    DEFF Research Database (Denmark)

    ElSalamouny, Ehab; Nielsen, Mogens; Sassone, Vladimiro

    2010-01-01

    with their dynamic behaviour. Using Hidden Markov Models (HMMs) for both modelling and approximating the behaviours of principals, we introduce the HMM-based trust model as a new approach to evaluating trust in systems exhibiting dynamic behaviour. This model avoids the fixed behaviour assumption which is considered...... the major limitation of existing Beta trust model. We show the consistency of the HMM-based trust model and contrast it against the well known Beta trust model with the decay principle in terms of the estimation precision....

  13. Model-Based Reasoning

    Science.gov (United States)

    Ifenthaler, Dirk; Seel, Norbert M.

    2013-01-01

    In this paper, there will be a particular focus on mental models and their application to inductive reasoning within the realm of instruction. A basic assumption of this study is the observation that the construction of mental models and related reasoning is a slowly developing capability of cognitive systems that emerges effectively with proper…

  14. A Quantum Band Model of the nu3 Fundamental of Methanol (CH3OH) and Its Application to Fluorcescence Spectra of Comets

    Science.gov (United States)

    Villanueva, Geronimo L.; DiSanti, M. A.; Mumma, M. J.; Xu, L.-H.

    2012-01-01

    Methanol (CH3OH) radiates efficiently at infrared wavelengths, dominating the C-H stretching region in comets, yet inadequate quantum-mechanical models have imposed limits on the practical use of its emission spectra. Accordingly, we constructed a new line-by-line model for the 3 fundamental band of methanol at 2844 / cm (3.52 micron) and applied it to interpret cometary fluorescence spectra. The new model permits accurate synthesis of line-by-line spectra for a wide range of rotational temperatures, ranging from 10 K to more than 400 K.We validated the model by comparing simulations of CH3OH fluorescent emission with measured spectra of three comets (C/2001 A2 LINEAR, C/2004 Q2 Machholz and 8P/Tuttle) acquired with high-resolution infrared spectrometers at high-altitude sites. The new model accurately describes the complex emission spectrum of the nu3 band, providing distinct rotational temperatures and production rates at greatly improved confidence levels compared with results derived from earlier fluorescence models. The new model reconciles production rates measured at infrared and radio wavelengths in C/2001 A2 (LINEAR). Methanol can now be quantified with unprecedented precision and accuracy in astrophysical sources through high-dispersion spectroscopy at infrared wavelengths

  15. A Quantum Band Model of the nu3 Fundamental of Methanol (CH3OH) and Its Application to Fluorcescence Spectra of Comets

    Science.gov (United States)

    Villanueva, Geronimo L.; DiSanti, M. A.; Mumma, M. J.; Xu, L.-H.

    2012-01-01

    Methanol (CH3OH) radiates efficiently at infrared wavelengths, dominating the C-H stretching region in comets, yet inadequate quantum-mechanical models have imposed limits on the practical use of its emission spectra. Accordingly, we constructed a new line-by-line model for the 3 fundamental band of methanol at 2844 / cm (3.52 micron) and applied it to interpret cometary fluorescence spectra. The new model permits accurate synthesis of line-by-line spectra for a wide range of rotational temperatures, ranging from 10 K to more than 400 K.We validated the model by comparing simulations of CH3OH fluorescent emission with measured spectra of three comets (C/2001 A2 LINEAR, C/2004 Q2 Machholz and 8P/Tuttle) acquired with high-resolution infrared spectrometers at high-altitude sites. The new model accurately describes the complex emission spectrum of the nu3 band, providing distinct rotational temperatures and production rates at greatly improved confidence levels compared with results derived from earlier fluorescence models. The new model reconciles production rates measured at infrared and radio wavelengths in C/2001 A2 (LINEAR). Methanol can now be quantified with unprecedented precision and accuracy in astrophysical sources through high-dispersion spectroscopy at infrared wavelengths

  16. Model-based Software Engineering

    DEFF Research Database (Denmark)

    2010-01-01

    The vision of model-based software engineering is to make models the main focus of software development and to automatically generate software from these models. Part of that idea works already today. But, there are still difficulties when it comes to behaviour. Actually, there is no lack in models...

  17. Model-based Software Engineering

    DEFF Research Database (Denmark)

    2010-01-01

    The vision of model-based software engineering is to make models the main focus of software development and to automatically generate software from these models. Part of that idea works already today. But, there are still difficulties when it comes to behaviour. Actually, there is no lack in models...

  18. Principles of models based engineering

    Energy Technology Data Exchange (ETDEWEB)

    Dolin, R.M.; Hefele, J.

    1996-11-01

    This report describes a Models Based Engineering (MBE) philosophy and implementation strategy that has been developed at Los Alamos National Laboratory`s Center for Advanced Engineering Technology. A major theme in this discussion is that models based engineering is an information management technology enabling the development of information driven engineering. Unlike other information management technologies, models based engineering encompasses the breadth of engineering information, from design intent through product definition to consumer application.

  19. A model for meteoritic and lunar 40Ar/39Ar age spectra: Addressing the conundrum of multi-activation energies

    Science.gov (United States)

    Boehnke, P.; Harrison, T. Mark; Heizler, M. T.; Warren, P. H.

    2016-11-01

    Results of whole-rock 40Ar/39Ar step-heating analyses of extra-terrestrial materials have been used to constrain the timing of impacts in the inner solar system, solidification of the lunar magma ocean, and development of planetary magnetic fields. Despite the importance of understanding these events, the samples we have in hand are non-ideal due to mixed provenance, isotopic disturbances from potentially multiple heating episodes, and laboratory artifacts such as nuclear recoil. Although models to quantitatively assess multi-domain, diffusive 40Ar* loss have long been applied to terrestrial samples, their use on extra-terrestrial materials has been limited. Here we introduce a multi-activation energy, multi-diffusion domain model and apply it to 40Ar/39Ar temperature-cycling, step-heating data for meteoritic and lunar samples. We show that age spectra of extra-terrestrial materials, the Jilin chondrite (K-4) and Apollo 16 lunar breccia (67514 , 43), yielding seemingly non-ideal behavior commonly interpreted as either laboratory artifacts or localized shock heating of pyroxene, are meaningful and can be understood in context of the presence of multi-diffusion domains containing multiple activation energies. Internally consistent results from both the meteoritic and lunar samples reveal high-temperature/short duration thermal episodes we interpret as due to moderate shock heating.

  20. Clinical system model for monitoring the physiological status of jaundice by extracting bilirubin components from skin diffuse reflectance spectra

    Science.gov (United States)

    Kumar, Alla S.; Clark, Joseph; Beyette, Fred R., Jr.

    2009-02-01

    Neonatal jaundice is a medical condition which occurs in newborns as a result of an imbalance between the production and elimination of bilirubin. The excess bilirubin in the blood stream diffuses into the surrounding tissue leading to a yellowing of the skin. As the bilirubin levels rise in the blood stream, there is a continuous exchange between the extra vascular bilirubin and bilirubin in the blood stream. Exposure to phototherapy alters the concentration of bilirubin in the vascular and extra vascular regions by causing bilirubin in the skin layers to be broken down. Thus, the relative concentration of extra vascular bilirubin is reduced leading to a diffusion of bilirubin out of the vascular region. Diffuse reflectance spectra from human skin contains physiological and structural information of the skin and nearby tissue. A diffuse reflectance spectrum must be captured before and after blanching in order to isolate the intravascular and extra vascular bilirubin. A new mathematical model is proposed with extra vascular bilirubin concentration taken into consideration along with other optical parameters in defining the diffuse reflectance spectrum from human skin. A nonlinear optimization algorithm has been adopted to extract the optical properties (including bilirubin concentration) from the skin reflectance spectrum. The new system model and nonlinear algorithm have been combined to enable extraction of Bilirubin concentrations within an average error of 10%.

  1. Mathematical modeling of electro-rotation spectra of small particles in liquid solutions: Application to human erythrocyte aggregates

    Directory of Open Access Journals (Sweden)

    A. Zehe

    2004-02-01

    Full Text Available Electro-rotation can be used to determine the dielectric properties of cells, as well as to observe dynamic changes in both dielectric and morphological properties. Suspended biological cells and particles respond to alternating-field polarization by moving, deforming or rotating. While in linearly polarized alternating fields the particles are oriented along their axis of highest polarizability, in circularly polarized fields the axis of lowest polarizability aligns perpendicular to the plane of field rotation. Ellipsoidal models for cells are frequently applied, which include, beside sphere-shaped cells, also the limiting cases of rods and disks. Human erythrocyte cells, due to their particular shape, hardly resemble an ellipsoid. The additional effect of rouleaux formation with different numbers of aggregations suggests a model of circular cylinders of variable length. In the present study, the induced dipole moment of short cylinders was calculated and applied to rouleaux of human erythrocytes, which move freely in a suspending conductive medium under the effect of a rotating external field. Electro-rotation torque spectra are calculated for such aggregations of different length. Both the maximum rotation speeds and the peak frequencies of the torque are found to depend clearly on the size of the rouleaux. While the rotation speed grows with rouleaux length, the field frequency nup is lowest for the largest cell aggregations where the torque shows a maximum.

  2. Tungsten anode spectral model using interpolating cubic splines: Unfiltered x-ray spectra from 20 kV to 640 kV

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Andrew M. [Biomedical Engineering Graduate Group, University of California Davis, Sacramento, California 95817 (United States); Boone, John M., E-mail: john.boone@ucdmc.ucdavis.edu [Departments of Radiology and Biomedical Engineering, Biomedical Engineering Graduate Group, University of California Davis, Sacramento, California 95817 (United States)

    2014-04-15

    Purpose: Monte Carlo methods were used to generate lightly filtered high resolution x-ray spectra spanning from 20 kV to 640 kV. Methods: X-ray spectra were simulated for a conventional tungsten anode. The Monte Carlo N-Particle eXtended radiation transport code (MCNPX 2.6.0) was used to produce 35 spectra over the tube potential range from 20 kV to 640 kV, and cubic spline interpolation procedures were used to create piecewise polynomials characterizing the photon fluence per energy bin as a function of x-ray tube potential. Using these basis spectra and the cubic spline interpolation, 621 spectra were generated at 1 kV intervals from 20 to 640 kV. The tungsten anode spectral model using interpolating cubic splines (TASMICS) produces minimally filtered (0.8 mm Be) x-ray spectra with 1 keV energy resolution. The TASMICS spectra were compared mathematically with other, previously reported spectra. Results: Using pairedt-test analyses, no statistically significant difference (i.e., p > 0.05) was observed between compared spectra over energy bins above 1% of peak bremsstrahlung fluence. For all energy bins, the correlation of determination (R{sup 2}) demonstrated good correlation for all spectral comparisons. The mean overall difference (MOD) and mean absolute difference (MAD) were computed over energy bins (above 1% of peak bremsstrahlung fluence) and over all the kV permutations compared. MOD and MAD comparisons with previously reported spectra were 2.7% and 9.7%, respectively (TASMIP), 0.1% and 12.0%, respectively [R. Birch and M. Marshall, “Computation of bremsstrahlung x-ray spectra and comparison with spectra measured with a Ge(Li) detector,” Phys. Med. Biol. 24, 505–517 (1979)], 0.4% and 8.1%, respectively (Poludniowski), and 0.4% and 8.1%, respectively (AAPM TG 195). The effective energy of TASMICS spectra with 2.5 mm of added Al filtration ranged from 17 keV (at 20 kV) to 138 keV (at 640 kV); with 0.2 mm of added Cu filtration the effective energy was 9

  3. Element-Based Computational Model

    Directory of Open Access Journals (Sweden)

    Conrad Mueller

    2012-02-01

    Full Text Available A variation on the data-flow model is proposed to use for developing parallel architectures. While the model is a data driven model it has significant differences to the data-flow model. The proposed model has an evaluation cycleof processing elements (encapsulated data that is similar to the instruction cycle of the von Neumann model. The elements contain the information required to process them. The model is inherently parallel. An emulation of the model has been implemented. The objective of this paper is to motivate support for taking the research further. Using matrix multiplication as a case study, the element/data-flow based model is compared with the instruction-based model. This is done using complexity analysis followed by empirical testing to verify this analysis. The positive results are given as motivation for the research to be taken to the next stage - that is, implementing the model using FPGAs.

  4. Calibrating stellar velocity dispersions based on spatially-resolved h-band spectra for improving the m-sigma relation

    CERN Document Server

    Kang, Wol-Rang; Schulze, Andreas; Riechers, Dominik A; Kim, Sang Chul; Park, Daeseong; Smolcic, Vernesa

    2013-01-01

    To calibrate stellar velocity dispersion measurements from optical and near-IR stellar lines, and to improve the black hole mass (MBH)- stellar velocity dispersion (sigma) relation, we measure stellar velocity dispersions based on high quality H-band spectra for a sample of 31 nearby galaxies, for which dynamical MBH is available in the literature. By comparing velocity dispersions measured from stellar lines in the H-band with those measured from optical stellar lines, we find no significant difference, suggesting that optical and near-IR stellar lines represent the same kinematics and that dust effect is negligible for early-type galaxies. Based on the spatially-resolved rotation and velocity dispersion measurements along the major axis of each galaxy, we find that a rotating stellar disk is present for 80% of galaxies in the sample. For galaxies with a rotation component, velocity dispersions measured from a single aperture spectrum can vary by up to ~20%, depending on the size of the adopted extraction ap...

  5. Estimating stellar atmospheric parameters, absolute magnitudes and elemental abundances from the LAMOST spectra with Kernel-based Principal Component Analysis

    CERN Document Server

    Xiang, Maosheng; Shi, Jianrong; Yuan, Haibo; Huang, Yang; Luo, Ali; Zhang, Huawei; Zhao, Yongheng; Zhang, Jiannan; Ren, Juanjuan; Chen, Bingqiu; Wang, Chun; Li, Ji; Huo, Zhiying; Zhang, Wei; Wang, Jianling; Zhang, Yong; Hou, Yonghui; Wang, Yuefei

    2016-01-01

    Accurate determination of stellar atmospheric parameters and elemental abundances is crucial for Galactic archeology via large-scale spectroscopic surveys. In this paper, we estimate stellar atmospheric parameters -- effective temperature T_{\\rm eff}, surface gravity log g and metallicity [Fe/H], absolute magnitudes M_V and M_{Ks}, {\\alpha}-element to metal (and iron) abundance ratio [{\\alpha}/M] (and [{\\alpha}/Fe]), as well as carbon and nitrogen abundances [C/H] and [N/H] from the LAMOST spectra with amultivariate regressionmethod based on kernel-based principal component analysis, using stars in common with other surveys (Hipparcos, Kepler, APOGEE) as training data sets. Both internal and external examinations indicate that given a spectral signal-to-noise ratio (SNR) better than 50, our method is capable of delivering stellar parameters with a precision of ~100K for Teff, ~0.1 dex for log g, 0.3 -- 0.4mag for M_V and M_{Ks}, 0.1 dex for [Fe/H], [C/H] and [N/H], and better than 0.05 dex for [{\\alpha}/M] ([...

  6. Improvements to a High Spectral Resolution, Radiation-Hydrodynamics Model of a Lightning Return Stroke and Comparisons with Measured Spectra and Inferred Plasma Properties

    Science.gov (United States)

    Edwards, J. D.; Dreike, P.; Smith, M. W.; Clemenson, M. D.; Zollweg, J. D.

    2015-12-01

    We describe developments to a 1-D cylindrical, radiation-hydrodynamics model of a lightning return stroke that simulates lighting spectra with 1 Angstrom resolution in photon wavelength. In previous calculations we assumed standard density air in the return stroke channel and the resulting optical spectrum was that of an optically thick emitter, unlike measured spectra that are optically thin. In this work, we improve our model by initializing our simulation assuming that the leader-heated channel is pre-expanded to a density of 0.01-0.05 ambient and near pressure equilibrium with the surrounding ambient air and by implementing a time-dependent, external heat source to incorporate the effects of continuing current. By doing so, our simulated spectra, illustrated in the attached figure, show strong spectral emission characteristics at wavelengths similar to spectra measured by Orville (1968). In this poster, we describe our model and compare our simulated results with spectra measured by Orville (1968) and Smith (2015). We also use spectroscopic methods to compute physical properties of the plasma channel, e.g. temperature, from Smith's measurements and compare these with our simulated results.

  7. Graph Model Based Indoor Tracking

    DEFF Research Database (Denmark)

    Jensen, Christian Søndergaard; Lu, Hua; Yang, Bin

    2009-01-01

    infrastructure for different symbolic positioning technologies, e.g., Bluetooth and RFID. More specifically, the paper proposes a model of indoor space that comprises a base graph and mappings that represent the topology of indoor space at different levels. The resulting model can be used for one or several...... indoor positioning technologies. Focusing on RFID-based positioning, an RFID specific reader deployment graph model is built from the base graph model. This model is then used in several algorithms for constructing and refining trajectories from raw RFID readings. Empirical studies with implementations...

  8. TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

    Science.gov (United States)

    Rey, Michaël; Nikitin, Andrei V.; Babikov, Yurii L.; Tyuterev, Vladimir G.

    2016-09-01

    Knowledge of intensities of rovibrational transitions of various molecules and theirs isotopic species in wide spectral and temperature ranges is essential for the modeling of optical properties of planetary atmospheres, brown dwarfs and for other astrophysical applications. TheoReTS ("Theoretical Reims-Tomsk Spectral data") is an Internet accessible information system devoted to ab initio based rotationally resolved spectra predictions for some relevant molecular species. All data were generated from potential energy and dipole moment surfaces computed via high-level electronic structure calculations using variational methods for vibration-rotation energy levels and transitions. When available, empirical corrections to band centers were applied, all line intensities remaining purely ab initio. The current TheoReTS implementation contains information on four-to-six atomic molecules, including phosphine, methane, ethylene, silane, methyl-fluoride, and their isotopic species 13CH4 , 12CH3D , 12CH2D2 , 12CD4 , 13C2H4, … . Predicted hot methane line lists up to T = 2000 K are included. The information system provides the associated software for spectra simulation including absorption coefficient, absorption and emission cross-sections, transmittance and radiance. The simulations allow Lorentz, Gauss and Voight line shapes. Rectangular, triangular, Lorentzian, Gaussian, sinc and sinc squared apparatus function can be used with user-defined specifications for broadening parameters and spectral resolution. All information is organized as a relational database with the user-friendly graphical interface according to Model-View-Controller architectural tools. The full-featured web application is written on PHP using Yii framework and C++ software modules. In case of very large high-temperature line lists, a data compression is implemented for fast interactive spectra simulations of a quasi-continual absorption due to big line density. Applications for the TheoReTS may

  9. X-Ray Emitting GHz-Peaked Spectrum Galaxies: Testing a Dynamical-Radiative Model with Broad-Band Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ostorero, L.; /Turin U. /INFN, Turin; Moderski, R.; /Warsaw, Copernicus Astron. Ctr. /KIPAC, Menlo Park; Stawarz, L.; /KIPAC, Menlo Park /Jagiellonian U., Astron. Observ.; Diaferio, A.; /Turin U. /INFN, Turin; Kowalska, I.; /Warsaw U. Observ.; Cheung, C.C.; /NASA, Goddard /Naval Research Lab, Wash., D.C.; Kataoka, J.; /Waseda U., RISE; Begelman, M.C.; /JILA, Boulder; Wagner, S.J.; /Heidelberg Observ.

    2010-06-07

    In a dynamical-radiative model we recently developed to describe the physics of compact, GHz-Peaked-Spectrum (GPS) sources, the relativistic jets propagate across the inner, kpc-sized region of the host galaxy, while the electron population of the expanding lobes evolves and emits synchrotron and inverse-Compton (IC) radiation. Interstellar-medium gas clouds engulfed by the expanding lobes, and photoionized by the active nucleus, are responsible for the radio spectral turnover through free-free absorption (FFA) of the synchrotron photons. The model provides a description of the evolution of the GPS spectral energy distribution (SED) with the source expansion, predicting significant and complex high-energy emission, from the X-ray to the {gamma}-ray frequency domain. Here, we test this model with the broad-band SEDs of a sample of eleven X-ray emitting GPS galaxies with Compact-Symmetric-Object (CSO) morphology, and show that: (i) the shape of the radio continuum at frequencies lower than the spectral turnover is indeed well accounted for by the FFA mechanism; (ii) the observed X-ray spectra can be interpreted as non-thermal radiation produced via IC scattering of the local radiation fields off the lobe particles, providing a viable alternative to the thermal, accretion-disk dominated scenario. We also show that the relation between the hydrogen column densities derived from the X-ray (N{sub H}) and radio (N{sub HI}) data of the sources is suggestive of a positive correlation, which, if confirmed by future observations, would provide further support to our scenario of high-energy emitting lobes.

  10. The Spectral Ocean Wave Model (SOWM), a Northern Hemisphere Computer Model for Specifying and Forecasting Ocean Wave Spectra

    Science.gov (United States)

    1982-07-01

    and incorporates them into the interpretation of the accuracy of the model specifications. In addition, rapid spatial and temporal variations of...rapid spatial and temporal variations of actual waves that are not reproduced by the model are documented; and possible errors in the specification of...wave clima - tology without incurring prohibitive costs. "The indexing algorithm, which is the heart of the retrival system, uses sub- projection

  11. CdSe/ZnS quantum dot fluorescence spectra shape-based thermometry via neural network reconstruction

    Energy Technology Data Exchange (ETDEWEB)

    Munro, Troy [Multiscale Thermal-Physics Lab, Department of Mechanical and Aerospace Engineering, Utah State University, 4130 Old Main Hill, Logan, Utah 84322 (United States); Laboratory of Soft Matter and Biophysics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, B-3001 Heverlee (Belgium); Liu, Liwang; Glorieux, Christ [Laboratory of Soft Matter and Biophysics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, B-3001 Heverlee (Belgium); Ban, Heng [Multiscale Thermal-Physics Lab, Department of Mechanical and Aerospace Engineering, Utah State University, 4130 Old Main Hill, Logan, Utah 84322 (United States)

    2016-06-07

    As a system of interest gets small, due to the influence of the sensor mass and heat leaks through the sensor contacts, thermal characterization by means of contact temperature measurements becomes cumbersome. Non-contact temperature measurement offers a suitable alternative, provided a reliable relationship between the temperature and the detected signal is available. In this work, exploiting the temperature dependence of their fluorescence spectrum, the use of quantum dots as thermomarkers on the surface of a fiber of interest is demonstrated. The performance is assessed of a series of neural networks that use different spectral shape characteristics as inputs (peak-based—peak intensity, peak wavelength; shape-based—integrated intensity, their ratio, full-width half maximum, peak normalized intensity at certain wavelengths, and summation of intensity over several spectral bands) and that yield at their output the fiber temperature in the optically probed area on a spider silk fiber. Starting from neural networks trained on fluorescence spectra acquired in steady state temperature conditions, numerical simulations are performed to assess the quality of the reconstruction of dynamical temperature changes that are photothermally induced by illuminating the fiber with periodically intensity-modulated light. Comparison of the five neural networks investigated to multiple types of curve fits showed that using neural networks trained on a combination of the spectral characteristics improves the accuracy over use of a single independent input, with the greatest accuracy observed for inputs that included both intensity-based measurements (peak intensity) and shape-based measurements (normalized intensity at multiple wavelengths), with an ultimate accuracy of 0.29 K via numerical simulation based on experimental observations. The implications are that quantum dots can be used as a more stable and accurate fluorescence thermometer for solid materials and that use of

  12. CdSe/ZnS quantum dot fluorescence spectra shape-based thermometry via neural network reconstruction

    Science.gov (United States)

    Munro, Troy; Liu, Liwang; Glorieux, Christ; Ban, Heng

    2016-06-01

    As a system of interest gets small, due to the influence of the sensor mass and heat leaks through the sensor contacts, thermal characterization by means of contact temperature measurements becomes cumbersome. Non-contact temperature measurement offers a suitable alternative, provided a reliable relationship between the temperature and the detected signal is available. In this work, exploiting the temperature dependence of their fluorescence spectrum, the use of quantum dots as thermomarkers on the surface of a fiber of interest is demonstrated. The performance is assessed of a series of neural networks that use different spectral shape characteristics as inputs (peak-based—peak intensity, peak wavelength; shape-based—integrated intensity, their ratio, full-width half maximum, peak normalized intensity at certain wavelengths, and summation of intensity over several spectral bands) and that yield at their output the fiber temperature in the optically probed area on a spider silk fiber. Starting from neural networks trained on fluorescence spectra acquired in steady state temperature conditions, numerical simulations are performed to assess the quality of the reconstruction of dynamical temperature changes that are photothermally induced by illuminating the fiber with periodically intensity-modulated light. Comparison of the five neural networks investigated to multiple types of curve fits showed that using neural networks trained on a combination of the spectral characteristics improves the accuracy over use of a single independent input, with the greatest accuracy observed for inputs that included both intensity-based measurements (peak intensity) and shape-based measurements (normalized intensity at multiple wavelengths), with an ultimate accuracy of 0.29 K via numerical simulation based on experimental observations. The implications are that quantum dots can be used as a more stable and accurate fluorescence thermometer for solid materials and that use of

  13. Polynomial analysis of canopy spectra and biochemical component content inversion

    Institute of Scientific and Technical Information of China (English)

    YAN Chunyan; LIU Qiang; NIU Zheng; WANG Jihua; HUANG Wenjiang; LIU Liangyun

    2005-01-01

    A polynomial expression model was developed in this paper to describe directional canopy spectra, and the decomposition of the polynomial expression was used as a tool for retrieving biochemical component content from canopy multi-angle spectra. First, the basic formula of the polynomial expression was introduced and the physical meaning of its terms and coefficients was discussed. Based on this analysis, a complete polynomial expression model and its decomposition method were given. By decomposing the canopy spectra simulated with SAILH model, it shows that the polynomial expression can not only fit well the canopy spectra, but also show the contribution of every order scattering to the whole reflectance. Taking the first scattering coefficients a10 and a01 for example, the test results show that the polynomial coefficients reflect very well the hot spot phenomenon and the effects of viewing angles, LAI and leaf inclination angle on canopy spectra. By coupling the polynomial expression with leaf model PROSPECT, a canopy biochemical component content inversion model was given. In the simulated test, the canopy multi-angle spectra were simulated by two different models, SAILH and 4-SCALE respectively, then the biochemical component content was retrieved by inverting the coupled polynomial expression + PROSPECT model. Results of the simulated test are promising, and when applying the algorithm to measured corn canopy multi-angle spectra, we also get relatively accurate chlorophyll content. It shows that the polynomial analysis provides a new method to get biochemical component content independent of any specific canopy model.

  14. Model-based consensus

    NARCIS (Netherlands)

    Boumans, Marcel

    2014-01-01

    The aim of the rational-consensus method is to produce “rational consensus”, that is, “mathematical aggregation”, by weighing the performance of each expert on the basis of his or her knowledge and ability to judge relevant uncertainties. The measurement of the performance of the experts is based on

  15. Model-based consensus

    NARCIS (Netherlands)

    M. Boumans

    2014-01-01

    The aim of the rational-consensus method is to produce "rational consensus", that is, "mathematical aggregation", by weighing the performance of each expert on the basis of his or her knowledge and ability to judge relevant uncertainties. The measurement of the performance of the experts is based on

  16. General models for the spectra of surface area scaling strategies of cells and organisms: fractality, geometric dissimilitude, and internalization.

    Science.gov (United States)

    Okie, Jordan G

    2013-03-01

    Surface areas and volumes of biological systems-from molecules to organelles, cells, and organisms-affect their biological rates and kinetics. Therefore, surface area-to-volume ratios and the scaling of surface area with volume profoundly influence ecology, physiology, and evolution. The zeroth-order geometric expectation is that surface area scales with body mass or volume as a power law with an exponent of two-thirds, with consequences for surface area-to-volume (SA : V) ratios and constraints on size; however, organisms have adaptations for altering the surface area scaling and SA : V ratios of their bodies and structures. The strategies fall into three groups: (1) fractal-like surface convolutions and crinkles; (2) classic geometric dissimilitude through elongating, flattening, fattening, and hollowing; and (3) internalization of surfaces. Here I develop general quantitative theory to model the spectra of effects of these strategies on SA : V ratios and surface area scaling, from exponents of less than two-thirds to superlinear scaling and mixed-power laws. Applying the theory to cells helps quantitatively evaluate the effects of membrane fractality, shape-shifting, vacuoles, vesicles, and mitochondria on surface area scaling, informing understanding of cell allometry, morphology, and evolution. Analysis of compiled data indicates that through hollowness and surface internalization, eukaryotic phytoplankton increase their effective surface area scaling, attaining near-linear scaling in larger cells. This unifying theory highlights the fundamental role of biological surfaces in metabolism and morphological evolution.

  17. Measurements and modeling of cold 13CH4 spectra in the 3750-4700 cm-1 region

    Science.gov (United States)

    Brown, L. R.; Nikitin, A. V.; Sung, K.; Rey, M.; Tashkun, S. A.; Tyuterev, Vl. G.; Crawford, T. J.; Smith, M. A. H.; Mantz, A. W.

    2016-05-01

    A new study of 13CH4 line intensities and positions was performed in the Octad region between 3750 and 4700 cm-1. Using 13C-enriched samples, spectra were recorded with both the McMath-Pierce FTS at Kitt Peak Observatory in Arizona and the Bruker IFS-125HR at JPL. Sample temperatures ranged between 80 and 296 K. Line positions and intensities of ~15,000 features were retrieved at different temperatures by non-linear least squares curve-fitting procedures. Intensities were used to estimate the lower state energies for 60% of the features in order to determine quantum assignments up to J=10. A preliminary analysis was performed using the effective Hamiltonian and the effective dipole transition moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. Selected assignments were made up to J=10 for all 24 sub-vibrational states of the Octad; these were modeled for 4752 experimental line positions and 3301 selected line intensities fitted with RMS standard deviations of 0.004 cm-1 and 6.9%, respectively. Integrated intensities of the eight Octad bands are compared to ab initio variational calculations. A prediction of the 13CH4 is given, but further analysis to improve the calculation will be reported in the future.

  18. Graph Model Based Indoor Tracking

    DEFF Research Database (Denmark)

    Jensen, Christian Søndergaard; Lu, Hua; Yang, Bin

    2009-01-01

    The tracking of the locations of moving objects in large indoor spaces is important, as it enables a range of applications related to, e.g., security and indoor navigation and guidance. This paper presents a graph model based approach to indoor tracking that offers a uniform data management...... infrastructure for different symbolic positioning technologies, e.g., Bluetooth and RFID. More specifically, the paper proposes a model of indoor space that comprises a base graph and mappings that represent the topology of indoor space at different levels. The resulting model can be used for one or several...... indoor positioning technologies. Focusing on RFID-based positioning, an RFID specific reader deployment graph model is built from the base graph model. This model is then used in several algorithms for constructing and refining trajectories from raw RFID readings. Empirical studies with implementations...

  19. Efficient Model-Based Exploration

    NARCIS (Netherlands)

    Wiering, M.A.; Schmidhuber, J.

    1998-01-01

    Model-Based Reinforcement Learning (MBRL) can greatly profit from using world models for estimating the consequences of selecting particular actions: an animat can construct such a model from its experiences and use it for computing rewarding behavior. We study the problem of collecting useful exper

  20. Infrared spectra of methyl-, and nitrogen-modified void coronene; modeling a carrier of interstellar polycyclic aromatic hydrocarbon

    CERN Document Server

    Ota, Norio

    2015-01-01

    Void induced coronene C23H12++ was suggested to be a possible carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), which shows unique molecular structure with carbon two pentagons connected with five hexagons. Well observed astronomical infrared spectrum from 3-15 micron could be almost reproduced based on density functional theory. However, there remain several discrepancies with observed spectra, especially on 11-15 micron band weaker intensity. Observed 11.2 micron intensity is comparable to 7.6-7.8 micron one. Methyl-modified molecule C24H14++ revealed that calculated peak height of 11.4 micron show fairly large intensity up to 70-90% compared with that of 7.6-7.8 micron band. Also, nitrogen atom was substituted to peripheral C-H site of void coronene to be C22H11N1++. Pentagon site substituted case show 60% peak height. This molecule also reproduced well 12-15 micron peak position and relative intensity. Vibration mode analysis demonstrated that 11.3 micron mode comes from C-H ou...

  1. Partial least squares modeling of combined infrared, 1H NMR and 13C NMR spectra to predict long residue properties of crude oils

    NARCIS (Netherlands)

    de Peinder, P.|info:eu-repo/dai/nl/325810818; Visser, T.|info:eu-repo/dai/nl/110288327; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.|info:eu-repo/dai/nl/313889449; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2009-01-01

    Research has been carried out to determine the potential of partial least squares (PLS) modeling of mid-infrared (IR) spectra of crude oils combined with the corresponding 1H and 13C nuclear magnetic resonance (NMR) data, to predict the long residue (LR) properties of these substances. The study

  2. Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L 3-edge EXAFS spectra

    Science.gov (United States)

    Kalinko, Aleksandr; Bauer, Matthias; Timoshenko, Janis; Kuzmin, Alexei

    2016-11-01

    Classical molecular dynamics (MD) and reverse Monte Carlo methods coupled with ab initio multiple-scattering extended x-ray absorption fine structure (EXAFS) calculations were used for modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L 3-edge EXAFS spectra. The two theoretical approaches are complementary and allowed us to perform analysis of full EXAFS spectra. Both methods reproduce well the structure and dynamics of tungstates in the outer coordination shells, however the classical MD simulations underestimate the W-O bond MSRD due to a neglect of quantum zero-point-motion. The thermal vibration amplitudes, correlation effects and anisotropy of the tungstate structure were also estimated.

  3. A Discovery-Based Hydrochlorination of Carvone Utilizing a Guided-Inquiry Approach to Determine the Product Structure from [superscript 13]C NMR Spectra

    Science.gov (United States)

    Pelter, Michael W.; Walker, Natalie M.

    2012-01-01

    This experiment describes a discovery-based method for the regio- and stereoselective hydrochlorination of carvone, appropriate for a 3-h second-semester organic chemistry laboratory. The product is identified through interpretation of the [superscript 13]C NMR and DEPT spectra are obtained on an Anasazi EFT-60 at 15 MHz as neat samples. A…

  4. A Discovery-Based Hydrochlorination of Carvone Utilizing a Guided-Inquiry Approach to Determine the Product Structure from [superscript 13]C NMR Spectra

    Science.gov (United States)

    Pelter, Michael W.; Walker, Natalie M.

    2012-01-01

    This experiment describes a discovery-based method for the regio- and stereoselective hydrochlorination of carvone, appropriate for a 3-h second-semester organic chemistry laboratory. The product is identified through interpretation of the [superscript 13]C NMR and DEPT spectra are obtained on an Anasazi EFT-60 at 15 MHz as neat samples. A…

  5. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    The paper demonstrates that a wide variety of event-based modeling approaches are based on special cases of the same general event concept, and that the general event concept can be used to unify the otherwise unrelated fields of information modeling and process modeling. A set of event......-based modeling approaches are analyzed and the results are used to formulate a general event concept that can be used for unifying the seemingly unrelated event concepts. Events are characterized as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms...... of information structures. The general event concept can be used to guide systems analysis and design and to improve modeling approaches....

  6. Ground-Based VIS/NIR Reflectance Spectra of 25143 Itokawa: What Hayabusa will See and How Ground-Based Data can Augment Analyses

    Science.gov (United States)

    Vilas, Faith; Abell, P. A.; Jarvis, K. S.

    2004-01-01

    Planning for the arrival of the Hayabusa spacecraft at asteroid 25143 Itokawa includes consideration of the expected spectral information to be obtained using the AMICA and NIRS instruments. The rotationally-resolved spatial coverage the asteroid we have obtained with ground-based telescopic spectrophotometry in the visible and near-infrared can be utilized here to address expected spacecraft data. We use spectrophotometry to simulate the types of data that Hayabusa will receive with the NIRS and AMICA instruments, and will demonstrate them here. The NIRS will cover a wavelength range from 0.85 m, and have a dispersion per element of 250 Angstroms. Thus, we are limited in coverage of the 1.0 micrometer and 2.0 micrometer mafic silicate absorption features. The ground-based reflectance spectra of Itokawa show a large component of olivine in its surface material, and the 2.0 micrometer feature is shallow. Determining the olivine to pyroxene abundance ratio is critically dependent on the attributes of the 1.0- and 2.0 micrometer features. With a cut-off near 2,1 micrometer the longer edge of the 2.0- feature will not be obtained by NIRS. Reflectance spectra obtained using ground-based telescopes can be used to determine the regional composition around space-based spectral observations, and possibly augment the longer wavelength spectral attributes. Similarly, the shorter wavelength end of the 1.0 micrometer absorption feature will be partially lost to the NIRS. The AMICA filters mimic the ECAS filters, and have wavelength coverage overlapping with the NIRS spectral range. We demonstrate how merging photometry from AMICA will extend the spectral coverage of the NIRS. Lessons learned from earlier spacecraft to asteroids should be considered.

  7. A non-LTE study of neutral and singly-ionized iron line spectra in 1D models of the Sun and selected late-type stars

    CERN Document Server

    Mashonkina, L; Shi, J -R; Korn, A J; Grupp, F

    2011-01-01

    A comprehensive model atom for Fe with more than 3000 energy levels is presented. As a test and first application of this model atom, Fe abundances are determined for the Sun and five stars with well determined stellar parameters and high-quality observed spectra. Non-LTE leads to systematically depleted total absorption in the Fe I lines and to positive abundance corrections in agreement with the previous studies, however, the magnitude of non-LTE effect is smaller compared to the earlier results. Non-LTE corrections do not exceed 0.1 dex for the solar metallicity and mildly metal-deficient stars, and they vary within 0.21 dex and 0.35 dex in the very metal-poor stars HD 84937 and HD 122563, respectively, depending on the assumed efficiency of collisions with hydrogen atoms. Based on the analysis of the Fe I/Fe II ionization equilibrium in these two stars, we recommend to apply the Drawin formalism in non-LTE studies of Fe with a scaling factor of 0.1. For the Fe II lines, non-LTE corrections do not exceed 0...

  8. Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 microm.

    Science.gov (United States)

    Amyay, Badr; Robert, Séverine; Herman, Michel; Fayt, André; Raghavendra, Balakrishna; Moudens, Audrey; Thiévin, Jonathan; Rowe, Bertrand; Georges, Robert

    2009-09-21

    A high temperature source has been developed and coupled to a high resolution Fourier transform spectrometer to record emission spectra of acetylene around 3 mum up to 1455 K under Doppler limited resolution (0.015 cm(-1)). The nu(3)-ground state (GS) and nu(2)+nu(4)+nu(5) (Sigma(u) (+) and Delta(u))-GS bands and 76 related hot bands, counting e and f parities separately, are assigned using semiautomatic methods based on a global model to reproduce all related vibration-rotation states. Significantly higher J-values than previously reported are observed for 40 known substates while 37 new e or f vibrational substates, up to about 6000 cm(-1), are identified and characterized by vibration-rotation parameters. The 3 811 new or improved data resulting from the analysis are merged into the database presented by Robert et al. [Mol. Phys. 106, 2581 (2008)], now including 15 562 lines accessing vibrational states up to 8600 cm(-1). A global model, updated as compared to the one in the previous paper, allows all lines in the database to be simultaneously fitted, successfully. The updates are discussed taking into account, in particular, the systematic inclusion of Coriolis interaction.

  9. Multiscale climate emulator of multimodal wave spectra: MUSCLE-spectra

    Science.gov (United States)

    Rueda, Ana; Hegermiller, Christie A.; Antolinez, Jose A. A.; Camus, Paula; Vitousek, Sean; Ruggiero, Peter; Barnard, Patrick L.; Erikson, Li H.; Tomás, Antonio; Mendez, Fernando J.

    2017-02-01

    Characterization of multimodal directional wave spectra is important for many offshore and coastal applications, such as marine forecasting, coastal hazard assessment, and design of offshore wave energy farms and coastal structures. However, the multivariate and multiscale nature of wave climate variability makes this complex problem tractable using computationally expensive numerical models. So far, the skill of statistical-downscaling model-based parametric (unimodal) wave conditions is limited in large ocean basins such as the Pacific. The recent availability of long-term directional spectral data from buoys and wave hindcast models allows for development of stochastic models that include multimodal sea-state parameters. This work introduces a statistical downscaling framework based on weather types to predict multimodal wave spectra (e.g., significant wave height, mean wave period, and mean wave direction from different storm systems, including sea and swells) from large-scale atmospheric pressure fields. For each weather type, variables of interest are modeled using the categorical distribution for the sea-state type, the Generalized Extreme Value (GEV) distribution for wave height and wave period, a multivariate Gaussian copula for the interdependence between variables, and a Markov chain model for the chronology of daily weather types. We apply the model to the southern California coast, where local seas and swells from both the Northern and Southern Hemispheres contribute to the multimodal wave spectrum. This work allows attribution of particular extreme multimodal wave events to specific atmospheric conditions, expanding knowledge of time-dependent, climate-driven offshore and coastal sea-state conditions that have a significant influence on local nearshore processes, coastal morphology, and flood hazards.

  10. A parametric model to describe neutron spectra around high-energy electron accelerators and its application in neutron spectrometry with Bonner Spheres

    Science.gov (United States)

    Bedogni, Roberto; Pelliccioni, Maurizio; Esposito, Adolfo

    2010-03-01

    Due to the increased interest of the scientific community in the applications of synchrotron light, there is an increasing demand of high-energy electron facilities, testified by the construction of several new facilities worldwide. The radiation protection around such facilities requires accurate experimental methods to determine the dose due to prompt radiation fields. Neutron fields, in particular, are the most complex to measure, because they extend in energy from thermal (10 -8 MeV) up to hundreds MeV and because the responses of dosemeters and survey meters usually have large energy dependence. The Bonner Spheres Spectrometer (BSS) is in practice the only instrument able to respond over the whole energy range of interest, and for this reason it is frequently used to derive neutron spectra and dosimetric quantities in accelerator workplaces. Nevertheless, complex unfolding algorithms are needed to derive the neutron spectra from the experimental BSS data. This paper presents a parametric model specially developed for the unfolding of the experimental data measured with BSS around high-energy electron accelerators. The work consists of the following stages: (1) Generation with the FLUKA code, of a set of neutron spectra representing the radiation environment around accelerators with different electron energies; (2) formulation of a parametric model able to describe these spectra, with particular attention to the high-energy component (>10 MeV), which may be responsible for a large part of the dose in workplaces; and (3) implementation of this model in an existing unfolding code.

  11. Single impurity Anderson model versus density functional theory for describing Ce L3 x-ray absorption spectra of CeFe2: resolution of a recent controversy.

    Science.gov (United States)

    Kotani, A; Kvashnina, K O; Glatzel, P; Parlebas, J C; Schmerber, G

    2012-01-20

    We resolved a recent controversy on the structure of the Ce L(3) x-ray absorption spectra (XAS) of CeFe(2); i.e., which of the single impurity Anderson model (SIAM) and the first-principles band calculations based on the density-functional theory (DFT) describes more appropriately the Ce 4f states and their contribution to the Ce L(3) XAS? For this purpose, we examined the core-hole effect in Ce L(3) XAS as an application of our new method taking advantage of resonant x-ray emission spectroscopy. Our result clearly shows that the Ce L(3) XAS structure is caused by the mixed valence 4f character revealed by the core-hole potential effect as indicated by SIAM, but denies the possibility that the L(3) XAS structure is caused by the 5d band structure with a very small core-hole effect as predicted by band calculations based on DFT. © 2012 American Physical Society

  12. Empirically Based, Agent-based models

    Directory of Open Access Journals (Sweden)

    Elinor Ostrom

    2006-12-01

    Full Text Available There is an increasing drive to combine agent-based models with empirical methods. An overview is provided of the various empirical methods that are used for different kinds of questions. Four categories of empirical approaches are identified in which agent-based models have been empirically tested: case studies, stylized facts, role-playing games, and laboratory experiments. We discuss how these different types of empirical studies can be combined. The various ways empirical techniques are used illustrate the main challenges of contemporary social sciences: (1 how to develop models that are generalizable and still applicable in specific cases, and (2 how to scale up the processes of interactions of a few agents to interactions among many agents.

  13. Analysis of Electron and Antineutrino Energy Spectra from Fissile Samples under Irradiation based on Gross Theory of Beta-decay

    Science.gov (United States)

    Yoshida, T.; Tachibana, T.; Chiba, S.

    2016-06-01

    We applied the gross theory of β-decay to calculate the reactor electron and antineutrino ({{{bar ν }}{e}}) spectra emitted from 235,238U and 239,241Pu by summing up all the contributions from a large number of decaying fission-products (FPs). We make it clear what kinds of transition types and FP nuclides are important to shape the lepton spectra. After taking the ambiguity in the current data for fission yields and Qβ-values into account, we suggested a possibility that the high-energy part of the widely referred electron-spectra by Schreckenbach et al., almost only one experimental data set available now, might possibly be too low. Arguments on a special role of the odd(Z)-odd(N) nuclides and on the consistency between U-238 and other fissiles in the experimental data lead to the importance of a new and independent measurement of electron energy spectra which could be converted into the reactor {{{bar ν }}{e}} spectra.

  14. Computer-aided screening system for cervical precancerous cells based on field emission scanning electron microscopy and energy dispersive x-ray images and spectra

    Science.gov (United States)

    Jusman, Yessi; Ng, Siew-Cheok; Hasikin, Khairunnisa; Kurnia, Rahmadi; Osman, Noor Azuan Bin Abu; Teoh, Kean Hooi

    2016-10-01

    The capability of field emission scanning electron microscopy and energy dispersive x-ray spectroscopy (FE-SEM/EDX) to scan material structures at the microlevel and characterize the material with its elemental properties has inspired this research, which has developed an FE-SEM/EDX-based cervical cancer screening system. The developed computer-aided screening system consisted of two parts, which were the automatic features of extraction and classification. For the automatic features extraction algorithm, the image and spectra of cervical cells features extraction algorithm for extracting the discriminant features of FE-SEM/EDX data was introduced. The system automatically extracted two types of features based on FE-SEM/EDX images and FE-SEM/EDX spectra. Textural features were extracted from the FE-SEM/EDX image using a gray level co-occurrence matrix technique, while the FE-SEM/EDX spectra features were calculated based on peak heights and corrected area under the peaks using an algorithm. A discriminant analysis technique was employed to predict the cervical precancerous stage into three classes: normal, low-grade intraepithelial squamous lesion (LSIL), and high-grade intraepithelial squamous lesion (HSIL). The capability of the developed screening system was tested using 700 FE-SEM/EDX spectra (300 normal, 200 LSIL, and 200 HSIL cases). The accuracy, sensitivity, and specificity performances were 98.2%, 99.0%, and 98.0%, respectively.

  15. Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I.

    2010-08-02

    We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

  16. Base Flow Model Validation Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The program focuses on turbulence modeling enhancements for predicting high-speed rocket base flows. A key component of the effort is the collection of high-fidelity...

  17. Game-theory-based search engine to automate the mass assignment in complex native electrospray mass spectra.

    Science.gov (United States)

    Tseng, Yao-Hsin; Uetrecht, Charlotte; Yang, Shih-Chieh; Barendregt, Arjan; Heck, Albert J R; Peng, Wen-Ping

    2013-12-03

    Electrospray ionization coupled to native mass spectrometry (MS) has evolved into an important tool in structural biology to decipher the composition of protein complexes. However, the mass analysis of heterogeneous protein assemblies is hampered because of their overlapping charge state distributions, fine structure, and peak broadening. To facilitate the mass analysis, it is of importance to automate preprocessing raw mass spectra, assigning ion series to peaks and deciphering the subunit compositions. So far, the automation of preprocessing raw mass spectra has not been accomplished; Massign was introduced to simplify data analysis and decipher the subunit compositions. In this study, we develop a search engine, AutoMass, to automatically assign ion series to peaks without any additional user input, for example, limited ranges of charge states or ion mass. AutoMass includes an ion intensity-dependent method to check for Gaussian distributions of ion series and an ion intensity-independent method to address highly overlapping and non-Gaussian distributions. The minimax theorem from game theory is adopted to define the boundaries. With AutoMass, the boundaries of ion series in the well-resolved tandem mass spectra of the hepatitis B virus (HBV) capsids and those of the mass spectrum from CRISPR-related cascade protein complex are accurately assigned. Theoretical and experimental HBV ion masses are shown in agreement up to ~0.03%. The analysis is finished within a minute on a regular workstation. Moreover, less well-resolved mass spectra, for example, complicated multimer mass spectra and norovirus capsid mass spectra at different levels of desolvation, are analyzed. In sum, this first-ever fully automatic program reveals the boundaries of overlapping ion peak series and can further aid developing high-throughput native MS and top-down proteomics.

  18. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2009-01-01

    The purpose of the paper is to obtain insight into and provide practical advice for event-based conceptual modeling. We analyze a set of event concepts and use the results to formulate a conceptual event model that is used to identify guidelines for creation of dynamic process models and static...... information models. We characterize events as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms of information structures. The conceptual event model is used to characterize a variety of event concepts and it is used to illustrate how events can...... be used to integrate dynamic modeling of processes and static modeling of information structures. The results are unique in the sense that no other general event concept has been used to unify a similar broad variety of seemingly incompatible event concepts. The general event concept can be used...

  19. Phonon density of states of Sn in textured SnO under high pressure: Comparison of nuclear inelastic x-ray scattering spectra to a shell model

    Science.gov (United States)

    Giefers, H.; Koval, S.; Wortmann, G.; Sturhahn, W.; Alp, E. E.; Hu, M. Y.

    2006-09-01

    The local phonon density of states (DOS) at the Sn site in tin monoxide (SnO) is studied at pressures up to 8GPa with Sn119 nuclear resonant inelastic x-ray scattering (NRIXS) of synchrotron radiation at 23.88keV . The preferred orientation (texture) of the SnO crystallites in the investigated samples is used to measure NRIXS spectra preferentially parallel and almost perpendicular to the c axis of tetragonal SnO . A subtraction method is applied to these NRIXS spectra to produce projected local Sn DOS spectra as seen parallel and perpendicular to the c axis of SnO . These experimentally obtained local Sn DOS spectra, both in the polycrystalline case as well as projected parallel and perpendicular to the c axis, are compared with corresponding theoretical phonon DOS spectra, derived from dispersion relations calculated with a recently developed shell model. Comparison between the experimental projected Sn DOS spectra and the corresponding theoretical DOS spectra enables us to follow the pressure-induced shifts of several acoustic and optic phonon modes. While the principal spectral features of the experimental and theoretical phonon DOS agree well at energies above 10meV , the pressure behavior of the low-energy part of the DOS is not well reproduced by the theoretical calculations. In fact, they exhibit, in contrast to the experimental data, a dramatic softening of two low-energy modes, their energies approaching zero around 2.5GPa , clearly indicating the limitations of the applied shell model. These difficulties are obviously connected with the complex Sn-O and Sn-Sn bindings within and between the Sn-O-Sn layers in the litharge structure of SnO . We derived from the experimental and theoretical DOS spectra a variety of elastic and thermodynamic parameters of the Sn sublattice, such as the Lamb-Mössbauer factor, the mean force constant, and Debye temperatures, as well as the vibrational contributions to the Helmholtz free energy, specific heat, entropy, and

  20. Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods.

    Science.gov (United States)

    de Sousa, Leonardo Evaristo; Ribeiro, Luiz Antonio; Fonseca, Antonio Luciano de Almeida; da Silva Filho, Demétrio Antonio

    2016-07-14

    The emission spectra of flexible and rigid organic molecules are theoretically investigated in the framework of the Franck-Condon (FC) and nuclear ensemble (NE) approaches, both of which rely on results from density functional theory but differ in the way vibrational contributions are taken into account. Our findings show that the emission spectra obtained using the NE approach are in better agreement with experiment than the ones produced by FC calculations considering both rigid and flexible molecules. Surprisingly, the description of a suitable balance between the vibronic progression and the emission spectra envelope shows dependency on the initial sampling for the NE calculations which must be judiciously selected. Our results intend to provide guidance for a better theoretical description of light emission properties of organic molecules with applications in organic electronic devices.

  1. Event-Based Activity Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2004-01-01

    We present and discuss a modeling approach that supports event-based modeling of information and activity in information systems. Interacting human actors and IT-actors may carry out such activity. We use events to create meaningful relations between information structures and the related activit...

  2. Parameterizing Stellar Spectra Using Deep Neural Networks

    Science.gov (United States)

    Li, Xiang-Ru; Pan, Ru-Yang; Duan, Fu-Qing

    2017-03-01

    Large-scale sky surveys are observing massive amounts of stellar spectra. The large number of stellar spectra makes it necessary to automatically parameterize spectral data, which in turn helps in statistically exploring properties related to the atmospheric parameters. This work focuses on designing an automatic scheme to estimate effective temperature ({T}{eff}), surface gravity ({log}g) and metallicity [Fe/H] from stellar spectra. A scheme based on three deep neural networks (DNNs) is proposed. This scheme consists of the following three procedures: first, the configuration of a DNN is initialized using a series of autoencoder neural networks; second, the DNN is fine-tuned using a gradient descent scheme; third, three atmospheric parameters {T}{eff}, {log}g and [Fe/H] are estimated using the computed DNNs. The constructed DNN is a neural network with six layers (one input layer, one output layer and four hidden layers), for which the number of nodes in the six layers are 3821, 1000, 500, 100, 30 and 1, respectively. This proposed scheme was tested on both real spectra and theoretical spectra from Kurucz’s new opacity distribution function models. Test errors are measured with mean absolute errors (MAEs). The errors on real spectra from the Sloan Digital Sky Survey (SDSS) are 0.1477, 0.0048 and 0.1129 dex for {log}g, {log}{T}{eff} and [Fe/H] (64.85 K for {T}{eff}), respectively. Regarding theoretical spectra from Kurucz’s new opacity distribution function models, the MAE of the test errors are 0.0182, 0.0011 and 0.0112 dex for {log}g, {log}{T}{eff} and [Fe/H] (14.90 K for {T}{eff}), respectively.

  3. Modelling galaxy spectra in presence of interstellar dust-III. From nearby galaxies to the distant Universe

    CERN Document Server

    Cassarà, Letizia P; Chiosi, Cesare

    2014-01-01

    Improving upon the standard evolutionary population synthesis (EPS) technique, we present spectrophotometric models of galaxies whose morphology goes from spherical structures to discs, properly accounting for the effect of dust in the interstellar medium (ISM). These models enclose three main physical components: the diffuse ISM composed by gas and dust, the complexes of molecular clouds (MCs) where active star formation occurs and the stars of any age and chemical composition. These models are based on robust evolutionary chemical models that provide the total amount of gas and stars present at any age and that are adjusted in order to match the gross properties of galaxies of different morphological type. We have employed the results for the properties of the ISM presented in Piovan, Tantalo & Chiosi (2006a) and the single stellar populations calculated by Cassar\\`a et al. (2013) to derive the spectral energy distributions (SEDs) of galaxies going from pure bulge to discs passing through a number of co...

  4. Modeling of electromagnetic wave propagation and spectra of optical excitations in complex media using 4x4 matrix formalism

    CERN Document Server

    Rogers, P D; Sirenko, A A

    2011-01-01

    Using 4x4 matrix formalism we analyzed electromagnetic wave propagation and Jones matrix components for reflectivity and transmittivity in bi-anisotropic materials. Analytic formulas for complex reflection and transmission coefficients for bi-anisotropic materials in both semi-infinite and thin-film configurations have been derived. The obtained results are applicable for analysis of the optical spectra of multiferroic crystals and metamaterials. The Adjusted Oscillator Strength Matching Condition (AOSM) for hybrid magnetic- and electric-dipole excitations in anisotropic multiferroics is derived for oblique angles of incidence. Mueller Matrices are used to simulate spectra of magneto-electric and chiral excitations and methods to distinguish them are discussed.

  5. A New Model Potential Acting on the Excited Electron Within Molecules:Application to Calculate the Recurrence Spectra of Excited H2 Molecules in Strong External Fields

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua; DING Shi-Liang

    2004-01-01

    By using the molecular orbit theory, we give a new model potential acting on the excited electron within a molecule. The potential is the total interaction energy of this electron with all the nuclei and other electrons.We find that the introduction of a new model potential results in an extreme increase of the number of closed orbits as compared to the hydrogen atom. Making use of the molecular closed-orbit theory (MCOT) and the new model potential, we calculate the recurrence spectra of H2 molecules in parallel electric and magnetic fields for different quantum defects. The modulations in the spectra can be analysed in terms of the scattering of the excited electron on the molecular core. Our results are in good agreement with the quantum results.

  6. Mapping SOC in a river catchment by integrating laboratory spectra wavelength with remote sensing spectra

    DEFF Research Database (Denmark)

    Peng, Yi; Xiong, Xiong; Knadel, Maria;

    There is potential to use soil ·-proximal and remote sensing derived spectra concomitantly to develop soil organic carbon (SOC) models. Yet mixing spectral data from different sources and technologies to improve soil models is still in its infancy. The objective of this study was to incorporate...... soil spectral features indicative of SOC from laboratory visible near-infrared reflectance (vis-NlR) spectra and incorporate them with remote sensing (RS) images to improve predictions of top SOC in the Skjem river catchment, Denmark. The secondary objective was to improve prediction results...... by separately calibrating samples from upland and wetland. We hypbthesize that final prediction accuracy is significantly improved by incorporatin1 laboratory vis-NlR images upscaled from point-based spectra to catchment scale and RS data for topsoil SOC spatial modeling....

  7. An evaluation method of reflectance spectra to be obtained by Hayabusa2 Near-Infrared Spectrometer (NIRS3) based on laboratory measurements of carbonaceous chondrites

    Science.gov (United States)

    Matsuoka, Moe; Nakamura, Tomoki; Osawa, Takahito; Iwata, Takahiro; Kitazato, Kohei; Abe, Masanao; Nakauchi, Yusuke; Arai, Takehiko; Komatsu, Mutsumi; Hiroi, Takahiro; Imae, Naoya; Yamaguchi, Akira; Kojima, Hideyasu

    2017-09-01

    We conducted ground-based performance evaluation tests of the Near-Infrared Spectrometer (NIRS3) onboard Hayabusa2 spacecraft in November 2013 and from April to May 2014 and established a method for evaluating its measured reflectance spectra. Reflectance spectra of nine powdered carbonaceous chondrite samples were measured by both NIRS3 and a Fourier transform infrared (FT-IR) spectrometer. We have established two methods for correcting the NIRS3 data by comparing them with the corresponding FT-IR data because raw data obtained by NIRS3 underwent spectral distortion caused by systematic offsets in sensitivity of individual pixels. The corrected NIRS3 spectra of carbonaceous chondrite samples are comparable with their FT-IR spectra. The depth of each band component D λ is defined for each wavelength λ (μm) to characterize the absorption bands in NIRS3 spectra. It is suggested that the relationship between the D 2.72/ D 2.79 ratio and the D 2.76/ D 2.90 ratio would be useful for estimating the degree of heating of the asteroid surface, if contributions of terrestrial adsorbed water on D 2.79 and D 2.90 are properly corrected. The degrees of heating and space weathering are also comprehensively evaluated by the relationship between D 2.90 and the D 2.76/ D 2.90 ratio. Reflectance spectra of asteroid Ryugu, the target asteroid of Hayabusa2, to be recorded by the NIRS3 instrument are expected to reveal the characteristics of the surface materials by using the evaluation technique proposed in this paper. Such information will be used for choosing the touchdown points for sampling and also for investigating the distribution of the materials similar to the returned samples on Ryugu.[Figure not available: see fulltext.

  8. Depth dependence of absorbed dose, dose equivalent and linear energy transfer spectra of galactic and trapped particles in polyethylene and comparison with calculations of models

    Science.gov (United States)

    Badhwar, G. D.; Cucinotta, F. A.; Wilson, J. W. (Principal Investigator)

    1998-01-01

    A matched set of five tissue-equivalent proportional counters (TEPCs), embedded at the centers of 0 (bare), 3, 5, 8 and 12-inch-diameter polyethylene spheres, were flown on the Shuttle flight STS-81 (inclination 51.65 degrees, altitude approximately 400 km). The data obtained were separated into contributions from trapped protons and galactic cosmic radiation (GCR). From the measured linear energy transfer (LET) spectra, the absorbed dose and dose-equivalent rates were calculated. The results were compared to calculations made with the radiation transport model HZETRN/NUCFRG2, using the GCR free-space spectra, orbit-averaged geomagnetic transmission function and Shuttle shielding distributions. The comparison shows that the model fits the dose rates to a root mean square (rms) error of 5%, and dose-equivalent rates to an rms error of 10%. Fairly good agreement between the LET spectra was found; however, differences are seen at both low and high LET. These differences can be understood as due to the combined effects of chord-length variation and detector response function. These results rule out a number of radiation transport/nuclear fragmentation models. Similar comparisons of trapped-proton dose rates were made between calculations made with the proton transport model BRYNTRN using the AP-8 MIN trapped-proton model and Shuttle shielding distributions. The predictions of absorbed dose and dose-equivalent rates are fairly good. However, the prediction of the LET spectra below approximately 30 keV/microm shows the need to improve the AP-8 model. These results have strong implications for shielding requirements for an interplanetary manned mission.

  9. Independent component analysis-based algorithm for automatic identification of Raman spectra applied to artistic pigments and pigment mixtures.

    Science.gov (United States)

    González-Vidal, Juan José; Pérez-Pueyo, Rosanna; Soneira, María José; Ruiz-Moreno, Sergio

    2015-03-01

    A new method has been developed to automatically identify Raman spectra, whether they correspond to single- or multicomponent spectra. The method requires no user input or judgment. There are thus no parameters to be tweaked. Furthermore, it provides a reliability factor on the resulting identification, with the aim of becoming a useful support tool for the analyst in the decision-making process. The method relies on the multivariate techniques of principal component analysis (PCA) and independent component analysis (ICA), and on some metrics. It has been developed for the application of automated spectral analysis, where the analyzed spectrum is provided by a spectrometer that has no previous knowledge of the analyzed sample, meaning that the number of components in the sample is unknown. We describe the details of this method and demonstrate its efficiency by identifying both simulated spectra and real spectra. The method has been applied to artistic pigment identification. The reliable and consistent results that were obtained make the methodology a helpful tool suitable for the identification of pigments in artwork or in paint in general.

  10. 线型和非线型分子转动光谱强度的统计模型%Statistical Model for Intensities in the Rotational Spectra of Linear and Non-Linear Molecules

    Institute of Scientific and Technical Information of China (English)

    SAIZ Andrés

    2011-01-01

    In this study, we found regular behavior, from a statistical point of view, in the intensities of rotational spectra for several organic and inorganic molecules at room temperature. Non-linear molecules, for which a common intensity behavior was derived, were especially interesting. We provided theoretical support for the obtained results based on the Boltzmann distribution. Boltzmann power laws were used to reproduce the statistical behavior of the intensities from the spectra of linear and non-linear molecules. We only used statistical arguments and no specific details of any molecule were used. Therefore, these results are applicable to a large class of atoms and molecules and the model is valid when considering similar conditions to those used in this study.

  11. Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a Light Harvesting 2 complex.

    Science.gov (United States)

    van der Vegte, C P; Prajapati, J D; Kleinekathöfer, U; Knoester, J; Jansen, T L C

    2015-01-29

    The Light Harvesting 2 (LH2) complex is a vital part of the photosystem of purple bacteria. It is responsible for the absorption of light and transport of the resulting excitations to the reaction center in a highly efficient manner. A general description of the chromophores and the interaction with their local environment is crucial to understand this highly efficient energy transport. Here we include this interaction in an atomistic way using mixed quantum-classical (molecular dynamics) simulations of spectra. In particular, we present the first atomistic simulation of nonlinear optical spectra for LH2 and use it to study the energy transport within the complex. We show that the frequency distributions of the pigments strongly depend on their positions with respect to the protein scaffold and dynamics of their local environment. Furthermore, we show that although the pigments are closely packed the transition frequencies of neighboring pigments are essentially uncorrelated. We present the simulated linear absorption spectra for the LH2 complex and provide a detailed explanation of the states responsible for the observed two-band structure. Finally, we discuss the energy transfer within the complex by analyzing population transfer calculations and 2D spectra for different waiting times. We conclude that the energy transfer from the B800 ring to the B850 ring is mediated by intermediate states that are delocalized over both rings, allowing for a stepwise downhill energy transport.

  12. Modelling Gesture Based Ubiquitous Applications

    CERN Document Server

    Zacharia, Kurien; Varghese, Surekha Mariam

    2011-01-01

    A cost effective, gesture based modelling technique called Virtual Interactive Prototyping (VIP) is described in this paper. Prototyping is implemented by projecting a virtual model of the equipment to be prototyped. Users can interact with the virtual model like the original working equipment. For capturing and tracking the user interactions with the model image and sound processing techniques are used. VIP is a flexible and interactive prototyping method that has much application in ubiquitous computing environments. Different commercial as well as socio-economic applications and extension to interactive advertising of VIP are also discussed.

  13. Infrared spectra of hydrogen-bonded salicylic acid and its derivatives : Salicylic acid and acetylsalicylic acid

    Science.gov (United States)

    Wójcik, Marek J.

    1981-11-01

    Infrared spectra of hydrogen-bonded salicylic acid, O-deutero-salicylic acid and acetylsalicylic acid crystals have been studied experimentally and theoretically. Interpretation of these spectra was based on the Witkowski-Maréchal model. Semi-quantitative agreement between experimental and theoretical spectra can be achieved with the simplest form of this model, with values of interaction parameters transferable for equivalent intermolecular hydrogen bonds.

  14. Simulation of photon energy spectra from Varian 2100C and 2300C/D Linacs: simplified estimates with PENELOPE Monte Carlo models.

    Science.gov (United States)

    Baumgartner, Andreas; Steurer, Andreas; Maringer, Franz Josef

    2009-11-01

    Photon energy spectra of Varian Clinac 2100C and 2300C/D treatment heads were calculated with PENELOPE-2006, using simplified Monte Carlo models. These spectra constitute the basis of beam models used for the calculation of correction factors required for the Austrian absorbed dose to water primary standard. To validate the models, simulated depth dose curves in water and calculated radiation quality factors (TPR(20,10)) were compared with ionization chamber measurements. In addition the results are discussed in context with detailed Monte Carlo studies from the literature in reference to mean spectral photon energy and degree of equivalence between simulated and calculated percentage-depth-dose curves. Mean absolute deviations between measured and simulated depth dose curves smaller than 2.0% were found. The differences between simulation and measurement of TPR(20,10) were smaller than 2.6%. This shows the usefulness of the simplified beam models in applications since their dependence on energy spectra and radiation quality is small in comparison to its energy range.

  15. A data base for galaxy evolution modeling

    NARCIS (Netherlands)

    Leitherer, C; Alloin, D; FritzVonAlvensleben, U; Gallagher, JS; Huchra, JP; Matteucci, F; OConnell, RW; Beckman, JE; Bertelli, GP; Bica, E; Boisson, C; Bonatto, C; Bothun, GD; Bressan, A; Brodie, JP; Bruzual, G; Burstein, D; Buser, R; Caldwell, N; Casuso, E; Cervino, M; Charlot, S; Chavez, M; Chiosi, C; Christian, CA; Cuisinier, F; Dallier, R; deKoter, A; Delisle, S; Diaz, AI; Dopita, MA; Dorman, B; Fagotto, F; Fanelli, MN; Fioc, M; GarciaVargas, ML; Girardi, L; Goldader, JD; Hardy, E; Heckman, TM; Iglesias, J; Jablonka, P; Joly, M; Jones, L; Kurth, O; Lancon, A; Lejeune, T; Loxen, J; Maeder, A; Malagnini, ML; Marigo, P; MasHesse, JM; Meynet, G; Moller, CS; Molla, ML; Morossi, C; Nasi, E; Nichols, JS; Odegaard, KJR; Parker, JWM; Pastoriza, MG; Peletier, R; Robert, C; RoccaVolmerange, B; Schaerer, D; Schmidt, A; Schmitt, HR; Schommer, RA; Schmutz, W; Silva, L; Stasinska, G; Sutherland, RS; Tantalo, R; Traat, P; Vallenari, A; Vazdekis, A; Walborn, NR; Worthey, G

    1996-01-01

    This paper represents a collective effort to provide an extensive electronic data base useful for the interpretation of the spectra and evolution of galaxies. A broad variety of empirical and theoretical data is discussed here, and the data are made fully available in the AAS CD-ROM Series, Vol. 7.

  16. A 'soft+hard' model for Pion, Kaon, and Proton Spectra and $v_2$ measured in PbPb Collisions at $\\sqrt s = 2.76 A$TeV

    CERN Document Server

    Barnaföldi, Gergely Gábor; Bíró, Gábor

    2015-01-01

    Hadron spectra measured in high-energy collisions present distributions which can be derived from the non-extensive statistical and thermodynamical phenomena. Based on earlier theoretical developments, it seems, the methods are very applicable for jets hadronization processes in electron-positron, proton-proton, and even in heavy-ion collisions. Here, we present what can was learnt from the recent theoretical and phenomenological developments: transverse momentum spectra and azimuthal anisotropy ($v_2$) of charge averaged pions, kaons and protons stemming from central Pb+Pb collisions at $\\sqrt s$ = 2.76 ATeV are described \\textit{analytically} in a `soft + hard' model. In this model, we propose that hadron yields produced in heavy-ion collisions are simply the sum of yields stemming from jets (hard yields) in addition to the yields originating from the Quark-Gluon Plasma (soft yields). The hadron spectra in both types of yields are approximated by the Tsallis--Pareto like distribution.

  17. Solid state NMR of proteins at high MAS frequencies: symmetry-based mixing and simultaneous acquisition of chemical shift correlation spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bellstedt, Peter [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany); Herbst, Christian [Ubon Ratchathani University, Department of Physics, Faculty of Science (Thailand); Haefner, Sabine; Leppert, Joerg; Goerlach, Matthias; Ramachandran, Ramadurai, E-mail: raman@fli-leibniz.de [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany)

    2012-12-15

    We have carried out chemical shift correlation experiments with symmetry-based mixing sequences at high MAS frequencies and examined different strategies to simultaneously acquire 3D correlation spectra that are commonly required in the structural studies of proteins. The potential of numerically optimised symmetry-based mixing sequences and the simultaneous recording of chemical shift correlation spectra such as: 3D NCAC and 3D NHH with dual receivers, 3D NC Prime C and 3D C Prime NCA with sequential {sup 13}C acquisitions, 3D NHH and 3D NC Prime H with sequential {sup 1}H acquisitions and 3D CANH and 3D C'NH with broadband {sup 13}C-{sup 15}N mixing are demonstrated using microcrystalline samples of the {beta}1 immunoglobulin binding domain of protein G (GB1) and the chicken {alpha}-spectrin SH3 domain.

  18. Agent Based Multiviews Requirements Model

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Based on the current researches of viewpoints oriented requirements engineering and intelligent agent, we present the concept of viewpoint agent and its abstract model based on a meta-language for multiviews requirements engineering. It provided a basis for consistency checking and integration of different viewpoint requirements, at the same time, these checking and integration works can automatically realized in virtue of intelligent agent's autonomy, proactiveness and social ability. Finally, we introduce the practical application of the model by the case study of data flow diagram.

  19. Preliminary investigation on the relation between maximum wave height and wave spectra

    Science.gov (United States)

    Tao, Aifeng; Wen, Cheng; Wu, Yuqing; Wu, Haoran; Li, Shuo; Cao, Guangsui

    2016-04-01

    The maximum wave height is important not only for the determination of design wave parameters but also for the marine disaster defense. While it cannot be predicted straightforwardly at present, since the general numerical models for wave forecasting are all based on phase averaged spectra model. Then it becomes very useful to make clear the relationship between the maximum wave height and wave spectra parameters, such as average wave steepness, spectra width and spectra type, such as one single peak spectra or multi peaks spectra. In order to perform this research procedure, plenty of observed wave data are required. We collected ten years wave data measured from a ship in North Sea, one year wave pressure data from nine points around Korea, four years buoy data from three points along Chinese coast. The preliminary investigation results on the relations between maximum waves and spectra via the mention observed data will be present here.

  20. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    Science.gov (United States)

    Grimme, Stefan; Bannwarth, Christoph

    2016-08-01

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H-Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first