Predictive modelling of the dielectric response of plasmonic substrates: application to the interpretation of ellipsometric spectra

Science.gov (United States)

Pugliara, A.; Bayle, M.; Bonafos, C.; Carles, R.; Respaud, M.; Makasheva, K.

2018-03-01

A predictive modelling of plasmonic substrates appropriate to read ellipsometric spectra is presented in this work. We focus on plasmonic substrates containing a single layer of silver nanoparticles (AgNPs) embedded in silica matrices. The model uses the Abeles matrix formalism and is based on the quasistatic approximation of the classical Maxwell-Garnett mixing rule, however accounting for the electronic confinement effect through the damping parameter. It is applied on samples elaborated by: (i) RF-diode sputtering followed by Plasma Enhanced Chemical Vapor Deposition (PECVD) and (ii) Low Energy Ion Beam Synthesis (LE-IBS), and represents situations with increasing degree of complexity that can be accounted for by the model. It allows extraction of the main characteristics of the AgNPs population: average size, volume fraction and distance of the AgNPs layer from the matrix free surface. Model validation is achieved through comparison with results obtained from transmission electron microscopy approving for its applicability. The advantages and limitations of the proposed model are discussed after eccentricity-based statistical analysis along with further developments related to the quality of comparison between the model-generated spectra and the experimentally-recorded ellipsometric spectra.

Modeling Blazar Spectra by Solving an Electron Transport Equation

Science.gov (United States)

Lewis, Tiffany; Finke, Justin; Becker, Peter A.

2018-01-01

Blazars are luminous active galaxies across the entire electromagnetic spectrum, but the spectral formation mechanisms, especially the particle acceleration, in these sources are not well understood. We develop a new theoretical model for simulating blazar spectra using a self-consistent electron number distribution. Specifically, we solve the particle transport equation considering shock acceleration, adiabatic expansion, stochastic acceleration due to MHD waves, Bohm diffusive particle escape, synchrotron radiation, and Compton radiation, where we implement the full Compton cross-section for seed photons from the accretion disk, the dust torus, and 26 individual broad lines. We used a modified Runge-Kutta method to solve the 2nd order equation, including development of a new mathematical method for normalizing stiff steady-state ordinary differential equations. We show that our self-consistent, transport-based blazar model can qualitatively fit the IR through Fermi g-ray data for 3C 279, with a single-zone, leptonic configuration. We use the solution for the electron distribution to calculate multi-wavelength SED spectra for 3C 279. We calculate the particle and magnetic field energy densities, which suggest that the emitting region is not always in equipartition (a common assumption), but sometimes matter dominated. The stratified broad line region (based on ratios in quasar reverberation mapping, and thus adding no free parameters) improves our estimate of the location of the emitting region, increasing it by ~5x. Our model provides a novel view into the physics at play in blazar jets, especially the relative strength of the shock and stochastic acceleration, where our model is well suited to distinguish between these processes, and we find that the latter tends to dominate.

Inclusive zero-angle neutron spectra at the ISR and OPER-model

International Nuclear Information System (INIS)

Grigoryan, A.A.

1977-01-01

The invlusive zero-angle neutron spectra in pp-collisions measured at the ISR are compared with the OPER-model predictions. OPER-model rather well describes the experimental data. Some features of the spectra behaviour at fixed transverse momentum and large x are considered

Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

Energy Technology Data Exchange (ETDEWEB)

Kijak, J.; Basu, R.; Lewandowski, W.; Rożko, K. [Janusz Gil Institute of Astronomy, University of Zielona Góra, ul. Z. Szafrana 2, PL-65-516 Zielona Góra (Poland); Dembska, M., E-mail: jkijak@astro.ia.uz.zgora.pl [DLR Institute of Space Systems, Robert-Hooke-Str. 7 D-28359 Bremen (Germany)

2017-05-10

We present the results of our radio interferometric observations of pulsars at 325 and 610 MHz using the Giant Metrewave Radio Telescope. We used the imaging method to estimate the flux densities of several pulsars at these radio frequencies. The analysis of the shapes of the pulsar spectra allowed us to identify five new gigahertz-peaked spectra (GPS) pulsars. Using the hypothesis that the spectral turnovers are caused by thermal free–free absorption in the interstellar medium, we modeled the spectra of all known objects of this kind. Using the model, we were able to put some observational constraints on the physical parameters of the absorbing matter, which allows us to distinguish between the possible sources of absorption. We also discuss the possible effects of the existence of GPS pulsars on future search surveys, showing that the optimal frequency range for finding such objects would be from a few GHz (for regular GPS sources) to possibly 10 GHz for pulsars and radio magnetars exhibiting very strong absorption.

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.

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...... one curve. The problem of using filtered velocity variances when modelling spectra is discussed. A simplified procedure to provide a first estimate of the filter effect is given. In stable, horizontal velocity spectra, there is often a ‘gap’ at low frequencies. Using dimensional considerations...... and the spectral model previously derived, an expression for the gap frequency is found....

A Library of ATMO Forward Model Transmission Spectra for Hot Jupiter Exoplanets

Science.gov (United States)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle;

A library of ATMO forward model transmission spectra for hot Jupiter exoplanets

Science.gov (United States)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle; Nikolov, Nikolay; Manners, James; Chabrier, Gilles; Hebrard, Eric

2018-03-01

We present a grid of forward model transmission spectra, adopting an isothermal temperature-pressure profile, alongside corresponding equilibrium chemical abundances for 117 observationally significant hot exoplanets (equilibrium temperatures of 547-2710 K). This model grid has been developed using a 1D radiative-convective-chemical equilibrium model termed ATMO, with up-to-date high-temperature opacities. We present an interpretation of observations of 10 exoplanets, including best-fitting parameters and χ2 maps. In agreement with previous works, we find a continuum from clear to hazy/cloudy atmospheres for this sample of hot Jupiters. The data for all the 10 planets are consistent with subsolar to solar C/O ratio, 0.005 to 10 times solar metallicity and water rather than methane-dominated infrared spectra. We then explore the range of simulated atmospheric spectra for different exoplanets, based on characteristics such as temperature, metallicity, C/O ratio, haziness and cloudiness. We find a transition value for the metallicity between 10 and 50 times solar, which leads to substantial changes in the transmission spectra. We also find a transition value of C/O ratio, from water to carbon species dominated infrared spectra, as found by previous works, revealing a temperature dependence of this transition point ranging from ˜0.56 to ˜1-1.3 for equilibrium temperatures from ˜900 to ˜2600 K. We highlight the potential of the spectral features of HCN and C2H2 to constrain the metallicities and C/O ratios of planets, using James Webb Space Telescope (JWST) observations. Finally, our entire grid (˜460 000 simulations) is publicly available and can be used directly with the JWST simulator PandExo for planning observations.

Preservation of information in Fourier theory based deconvolved nuclear spectra

International Nuclear Information System (INIS)

Madan, V.K.; Gopalakrishnan, K.R.; Sharma, R.C.; Rattan, S.S.

1995-01-01

Nuclear spectroscopy is extremely useful to the internal radiation dosimetry for the estimation of body burden due to gamma emitters. Analysis of nuclear spectra is concerned with the extraction of qualitative and quantitative information embedded in the spectra. A spectral deconvolution method based on Fourier theory is probably the simplest method of deconvolving nuclear spectra. It is proved mathematically that the deconvolution method preserves the qualitative information. It is shown by using simulated spectra and an observed gamma ray spectrum that the method preserves the quantitative information. This may provide a novel approach of information extraction from a deconvolved spectrum. The paper discusses the methodology, mathematical analysis, and the results obtained by deconvolving spectra. (author). 6 refs., 2 tabs

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/.

Spectroscopic modeling for tungsten EUV spectra

International Nuclear Information System (INIS)

Murakami, Izumi; Kato, Daiji; Sakaue, Hiroyuki A.; Suzuki, Chihiro; Morita, Shigeru; Goto, Motoshi; Sasaki, Akira; Nakamura, Nobuyuki; Yamamoto, Norimasa; Koike, Fumihiro

2014-01-01

We have constructed an atomic model for tungsten extreme ultraviolet (EUV) spectra to reconstruct characteristic spectral feature of unresolved transition array (UTA) observed at 4-7 nm for tungsten ions. In the tungsten atomic modeling, we considered fine-structure levels with the quantum principal number n up to 6 as the atomic structure and calculated the electron-impact collision cross sections by relativistic distorted-wave method, using HULLAC atomic code. We measured tungsten EUV spectra in Large Helical Device (LHD) and Compact Electron Beam Ion Trap device (CoBIT) and compared them with the model calculation. The model successfully explain series of emission peaks at 1.5-3.5 nm as n=5-4 and 6-4 transitions of W"2"4"+ - W"3"2"+ measured in CoBIT and LHD and the charge state distributions were estimated for LHD plasma. The UTA feature observed at 4-7 nm was also successfully reconstructed with our model. The peak at ∼5 nm is produced mainly by many 4f-4d transition of W"2"2"+ - W"3"5"+ ions, and the second peak at ∼6 nm is produced by 4f-4d transition of W"2"5"+ - W"2"8"+ ions, and 4d-4p inner-shell transitions, 4p"54d"n"+"1 - 4p"64d"n, of W"2"9"+ - W"3"5"+ ions. These 4d-4p inner-shell transitions become strong since we included higher excited states such as 4p"54d"n4f state, which ADAS atomic data set does not include for spectroscopic modeling with fine structure levels. (author)

Model-independent separation of poorly resolved hypperfine split spectra by a linear combination method

International Nuclear Information System (INIS)

Nagy, D.L.; Dengler, J.; Ritter, G.

1988-01-01

A model-independent evaluation of the components of poorly resolved Moessbauer spectra based on a linear combination method is possible if there is a parameter as a function of which the shape of the individual components do not but their intensities do change and the dependence of the intensities on this parameter is known. The efficiency of the method is demonstrated on the example of low temperature magnetically split spectra of the high-T c superconductor YBa 2 (Cu 0.9 Fe 0 .1 ) 3 O 7-y . (author)

Fast Biological Modeling for Voxel-based Heavy Ion Treatment Planning Using the Mechanistic Repair-Misrepair-Fixation Model and Nuclear Fragment Spectra

Energy Technology Data Exchange (ETDEWEB)

Kamp, Florian [Department of Therapeutic Radiology, Yale University School of Medicine, New Haven, Connecticut (United States); Department of Radiation Oncology, Technische Universität München, Klinikum Rechts der Isar, München (Germany); Physik-Department, Technische Universität München, Garching (Germany); Cabal, Gonzalo [Experimental Physics–Medical Physics, Ludwig Maximilians University Munich, Garching (Germany); Mairani, Andrea [Medical Physics Unit, Centro Nazionale Adroterapia Oncologica (CNAO), Pavia (Italy); Heidelberg Ion-Beam Therapy Center, Heidelberg (Germany); Parodi, Katia [Experimental Physics–Medical Physics, Ludwig Maximilians University Munich, Garching (Germany); Wilkens, Jan J. [Department of Radiation Oncology, Technische Universität München, Klinikum Rechts der Isar, München (Germany); Physik-Department, Technische Universität München, Garching (Germany); Carlson, David J., E-mail: david.j.carlson@yale.edu [Department of Therapeutic Radiology, Yale University School of Medicine, New Haven, Connecticut (United States)

2015-11-01

Purpose: The physical and biological differences between heavy ions and photons have not been fully exploited and could improve treatment outcomes. In carbon ion therapy, treatment planning must account for physical properties, such as the absorbed dose and nuclear fragmentation, and for differences in the relative biological effectiveness (RBE) of ions compared with photons. We combined the mechanistic repair-misrepair-fixation (RMF) model with Monte Carlo-generated fragmentation spectra for biological optimization of carbon ion treatment plans. Methods and Materials: Relative changes in double-strand break yields and radiosensitivity parameters with particle type and energy were determined using the independently benchmarked Monte Carlo damage simulation and the RMF model to estimate the RBE values for primary carbon ions and secondary fragments. Depth-dependent energy spectra were generated with the Monte Carlo code FLUKA for clinically relevant initial carbon ion energies. The predicted trends in RBE were compared with the published experimental data. Biological optimization for carbon ions was implemented in a 3-dimensional research treatment planning tool. Results: We compared the RBE and RBE-weighted dose (RWD) distributions of different carbon ion treatment scenarios with and without nuclear fragments. The inclusion of fragments in the simulations led to smaller RBE predictions. A validation of RMF against measured cell survival data reported in published studies showed reasonable agreement. We calculated and optimized the RWD distributions on patient data and compared the RMF predictions with those from other biological models. The RBE values in an astrocytoma tumor ranged from 2.2 to 4.9 (mean 2.8) for a RWD of 3 Gy(RBE) assuming (α/β){sub X} = 2 Gy. Conclusions: These studies provide new information to quantify and assess uncertainties in the clinically relevant RBE values for carbon ion therapy based on biophysical mechanisms. We present results from

Influence of smoothing of X-ray spectra on parameters of calibration model

International Nuclear Information System (INIS)

Antoniak, W.; Urbanski, P.; Kowalska, E.

1998-01-01

Parameters of the calibration model before and after smoothing of X-ray spectra have been investigated. The calibration model was calculated using multivariate procedure - namely the partial least square regression (PLS). Investigations have been performed on an example of six sets of various standards used for calibration of some instruments based on X-ray fluorescence principle. The smoothing methods were compared: regression splines, Savitzky-Golay and Discrete Fourier Transform. The calculations were performed using a software package MATLAB and some home-made programs. (author)

TRANSMISSION SPECTRA OF THREE-DIMENSIONAL HOT JUPITER MODEL ATMOSPHERES

International Nuclear Information System (INIS)

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

2010-01-01

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 μm 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 three-dimensional 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 dayside, their abundances can be considerably reduced on the cooler planetary limb. However, given the predicted limb temperatures and TiO abundances, the model's optical opacity is too high. For HD 189733b we find a good match with some infrared data sets and constrain the altitude of a postulated haze layer. For this planet, substantial differences can exist between the transmission spectra of the leading and trailing hemispheres, which are an excellent probe of carbon chemistry. In thermochemical equilibrium, the cooler leading hemisphere is methane-dominated, and the hotter trailing hemisphere is CO-dominated, but these differences may be eliminated by non-equilibrium chemistry due to vertical mixing. It may be possible to constrain the carbon chemistry of this planet, and its spatial variation, with James Webb Space Telescope.

Can a one-layer optical skin model including melanin and inhomogeneously distributed blood explain spatially resolved diffuse reflectance spectra?

Science.gov (United States)

Karlsson, Hanna; Pettersson, Anders; Larsson, Marcus; Strömberg, Tomas

2011-02-01

Model based analysis of calibrated diffuse reflectance spectroscopy can be used for determining oxygenation and concentration of skin chromophores. This study aimed at assessing the effect of including melanin in addition to hemoglobin (Hb) as chromophores and compensating for inhomogeneously distributed blood (vessel packaging), in a single-layer skin model. Spectra from four humans were collected during different provocations using a twochannel fiber optic probe with source-detector separations 0.4 and 1.2 mm. Absolute calibrated spectra using data from either a single distance or both distances were analyzed using inverse Monte Carlo for light transport and Levenberg-Marquardt for non-linear fitting. The model fitting was excellent using a single distance. However, the estimated model failed to explain spectra from the other distance. The two-distance model did not fit the data well at either distance. Model fitting was significantly improved including melanin and vessel packaging. The most prominent effect when fitting data from the larger separation compared to the smaller separation was a different light scattering decay with wavelength, while the tissue fraction of Hb and saturation were similar. For modeling spectra at both distances, we propose using either a multi-layer skin model or a more advanced model for the scattering phase function.

Peakr: simulating solid-state NMR spectra of proteins

International Nuclear Information System (INIS)

Schneider, Robert; Odronitz, Florian; Hammesfahr, Bjorn; Hellkamp, Marcel; Kollmar, Martin

2013-01-01

When analyzing solid-state nuclear magnetic resonance (NMR) spectra of proteins, assignment of resonances to nuclei and derivation of restraints for 3D structure calculations are challenging and time-consuming processes. Simulated spectra that have been calculated based on, for example, chemical shift predictions and structural models can be of considerable help. Existing solutions are typically limited in the type of experiment they can consider and difficult to adapt to different settings. Here, we present Peakr, a software to simulate solid-state NMR spectra of proteins. It can generate simulated spectra based on numerous common types of internuclear correlations relevant for assignment and structure elucidation, can compare simulated and experimental spectra and produces lists and visualizations useful for analyzing measured spectra. Compared with other solutions, it is fast, versatile and user friendly. (authors)

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.

A bi-layer model for nondestructive prediction of soluble solids content in apple based on reflectance spectra and peel pigments.

Science.gov (United States)

Tian, Xi; Li, Jiangbo; Wang, Qingyan; Fan, Shuxiang; Huang, Wenqian

2018-01-15

Hyperspectral imaging technology was used to investigate the effect of various peel colors on soluble solids content (SSC) prediction model and build a SSC model insensitive to the color distribution of apple peel. The SSC and peel pigments were measured, effective wavelengths (EWs) of SSC and pigments were selected from the acquired hyperspectral images of the intact and peeled apple samples, respectively. The effect of pigments on the SSC prediction was studied and optimal SSC EWs were selected from the peel-flesh layers spectra after removing the chlorophyll and anthocyanin EWs. Then, the optimal bi-layer model for SSC prediction was built based on the finally selected optimal SSC EWs. Results showed that the correlation coefficient of prediction, root mean square error of prediction and selected bands of the bi-layer model were 0.9560, 0.2528 and 41, respectively, which will be more acceptable for future online SSC prediction of various colors of apple. Copyright © 2017 Elsevier Ltd. All rights reserved.

Boundary spectra in superspace σ-models

International Nuclear Information System (INIS)

Quella, T.; Schomerus, V.; Creutzig, T.

2007-12-01

In this note we compute exact boundary spectra for D-instantons in σ-models on the supergroup PSL(22). Our results are obtained through an explicit summation of the perturbative expansion for conformal dimensions to all orders in the curvature radius. The analysis exploits several remarkable properties of the perturbation series that arises from rescalings of the metric on PSL(22) relative to a fixed Wess- Zumino term. According to Berkovits, Vafa and Witten, the models are relevant in the context of string theory on AdS 3 with non-vanishing RR-flux. The note concludes with a number of comments on various possible generalizations to other supergroups and higher dimensional supercoset theories. (orig.)

Fitting PAC spectra with stochastic models: PolyPacFit

Energy Technology Data Exchange (ETDEWEB)

Zacate, M. O., E-mail: zacatem1@nku.edu [Northern Kentucky University, Department of Physics and Geology (United States); Evenson, W. E. [Utah Valley University, College of Science and Health (United States); Newhouse, R.; Collins, G. S. [Washington State University, Department of Physics and Astronomy (United States)

2010-04-15

PolyPacFit is an advanced fitting program for time-differential perturbed angular correlation (PAC) spectroscopy. It incorporates stochastic models and provides robust options for customization of fits. Notable features of the program include platform independence and support for (1) fits to stochastic models of hyperfine interactions, (2) user-defined constraints among model parameters, (3) fits to multiple spectra simultaneously, and (4) any spin nuclear probe.

Determination of photon fluence spectra from a 60Co therapy unit based on PENELOPE and MCNP simulations

International Nuclear Information System (INIS)

Baumgartner, Andreas; Hranitzky, Christian; Stadtmann, Hannes; Maringer, Franz Josef

2011-01-01

Photon fluence spectra of the Seibersdorf Labor/BEV Picker 60 Co therapy unit were calculated using two generally recognised Monte Carlo codes, PENELOPE-2006 and MCNP5. The complexity of the simulation model was increased in three steps (from a pure source capsule and a simplified model using rotational symmetry to a realistic model of the facility). Photon fluence spectra of both codes generally agree within their statistical standard uncertainties for the case of identical geometry set-up and particle transport parameter settings. Resulting total fluence values were about 0.3% higher for MCNP as compared to PENELOPE. The verification of the simulated photon fluence spectra was based upon depth-dose measurements in water performed with a PTW 31003 ionisation chamber and a thick-walled chamber type CC01. The depth-dose curve calculated with PENELOPE agreed with the curve obtained from measurements within 0.4% across the available depth region in the 30 cm x 30 cm x 30 cm water phantom. The comparison of measured and simulated beam quality indices (TPR 20,10 ) revealed deviations of less than 0.2%.

Logic based feature detection on incore neutron spectra

Energy Technology Data Exchange (ETDEWEB)

Racz, A.; Kiss, S.; Bende-Farkas, S. (Hungarian Academy of Sciences, Budapest (Hungary). Central Research Inst. for Physics)

1993-04-01

A general framework for detecting features of incore neutron spectra with a rule-based methodology is presented. As an example, we determine the meaningful peaks in the APSD-s. This work is part of a larger project, aimed at developing a noise diagnostic expert system. (Author).

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.

[The NIR spectra based variety discrimination for single soybean seed].

Science.gov (United States)

Zhu, Da-Zhou; Wang, Kun; Zhou, Guang-Hua; Hou, Rui-Feng; Wang, Cheng

2010-12-01

With the development of soybean producing and processing, the quality breeding becomes more and more important for soybean breeders. Traditional sampling detection methods for soybean quality need to destroy the seed, and does not satisfy the requirement of earlier generation materials sieving for breeding. Near infrared (NIR) spectroscopy has been widely used for soybean quality detection. However, all these applications were referred to mass samples, and they were not suitable for little or single seed detection in breeding procedure. In the present study, the acousto--optic tunable filter (AOTF) NIR spectroscopy was used to measure the single soybean seed. Two varieties of soybean were measured, which contained 60 KENJIANDOU43 seeds and 60 ZHONGHUANG13 seeds. The results showed that NIR spectra combined with soft independent modeling of class analogy (SIMCA) could accurately discriminate the soybean varieties. The classification accuracy for KENJIANDOU43 seeds and ZHONGHUANG13 was 100%. The spectra of single soybean seed were measured at different positions, and it showed that the seed shape has significant influence on the measurement of spectra, therefore, the key point for single seed measurement was how to accurately acquire the spectra and keep their representativeness. The spectra for soybeans with glossy surface had high repeatability, while the spectra of seeds with external defects had significant difference for several measurements. For the fast sieving of earlier generation materials in breeding, one could firstly eliminate the seeds with external defects, then apply NIR spectra for internal quality detection, and in this way the influence of seed shape and external defects could be reduced.

Statistical theory for calculating energy spectra of β-delayed neutrons

International Nuclear Information System (INIS)

Kawano, Toshihiko; Moeller, Peter; Wilson, William B.

2008-01-01

Theoretical β-delayed neutron spectra are calculated based on the Quasi-particle Random Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after β-decay to the granddaughter residual are more accurately calculated than 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 reasonably agree 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. (authors)

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. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

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.

Cellobiose as a model system to reveal cellulose dissolution mechanism in acetate-based ionic liquids: Density functional theory study substantiated by NMR spectra.

Science.gov (United States)

Cao, Bobo; Du, Jiuyao; Du, Dongmei; Sun, Haitao; Zhu, Xiao; Fu, Hui

2016-09-20

Cellulose dissolution mechanism in acetate-based ionic liquids was systematically studied in Nuclear Magnetic Resonance (NMR) spectra and Density Functional Theory (DFT) methods by using cellobiose and 1-butyl-3-methylimidazolium acetate (BmimAc) as a model system. The solubility of cellulose in ionic liquid increased with temperature increase in the range of 90-140°C. NMR spectra suggested OAc(-) preferred to form stronger hydrogen bonds with hydrogen of hydroxyl in cellulose. Electrostatic potential method was employed to predict the most possible reaction sites and locate the most stable configuration. Atoms in molecules (AIM) theory was used to study the features of bonds at bond critical points and the variations of bond types. Simultaneously, noncovalent interactions were characterized and visualized by employing reduced density gradient analysis combined with Visual Molecular Dynamics (VMD) program. Natural bond orbital (NBO) theory was applied to study the noncovalent nature and characterize the orbital interactions between cellobiose and Bmim[OAc]. Copyright © 2016 Elsevier Ltd. All rights reserved.

SU-E-T-272: Direct Verification of a Treatment Planning System Megavoltage Linac Beam Photon Spectra Models, and Analysis of the Effects On Patient Plans

Energy Technology Data Exchange (ETDEWEB)

Leheta, D; Shvydka, D; Parsai, E [University of Toledo Medical Center, Toledo, OH (United States)

2015-06-15

Purpose: For the photon dose calculation Philips Pinnacle Treatment Planning System (TPS) uses collapsed cone convolution algorithm, which relies on energy spectrum of the beam in computing the scatter component. The spectrum is modeled based on Linac’s standard commissioning data and typically is not independently verified. We explored a methodology of using transmission measurements in combination with regularization data processing to unfold Linac spectra. The measured spectra were compared to those modeled by the TPS, and the effect on patient plans was evaluated. Methods: Transmission measurements were conducted in narrow-beam geometry using a standard Farmer ionization chamber. Two attenuating materials and two build -up caps, having different atomic numbers, served to enhance discrimination between absorption of low and high-energy portions of the spectra, thus improving the accuracy of the results. The data was analyzed using a regularization technique implemented through spreadsheet-based calculations. Results: The unfolded spectra were found to deviate from the TPS beam models. The effect of such deviations on treatment planning was evaluated for patient plans through dose distribution calculations with either TPS modeled or measured energy spectra. The differences were reviewed through comparison of isodose distributions, and quantified based on maximum dose values for critical structures. While in most cases no drastic differences in the calculated doses were observed, plans with deviations of 4 to 8% in the maximum dose values for critical structures were discovered. The anatomical sites with large scatter contributions are the most vulnerable to inaccuracies in the modeled spectrum. Conclusion: An independent check of the TPS model spectrum is highly desirable and should be included as part of commissioning of a new Linac. The effect is particularly important for dose calculations in high heterogeneity regions. The developed approach makes

Systematic evaluation of prompt neutron spectra in fission

International Nuclear Information System (INIS)

Osawa, Takaaki

1995-01-01

To create the nuclear data fail JEND-32, the prompt fission neutron spectra X(E) of 233 U, 235 U, 238 U and 239 Pu were reevaluated and some improvement were added to the calculation models. We tried to extend the calculation method of fission spectra of nuclides with poor measurement data in consideration of increasing the importance of nuclear data of minor actinoids. We improved and extended the following five points. (1) On JENDL-3.1, the fission spectra of principal fissible materials had been calculated by the Modland-Nix model which the neutron emissions of fragments were calculated under the approximation of the constant inverse process cross section. In the paper, the spectra were calculated by the use of the inverse process cross section depend on the energy obtained by the calculation of the optical model. The result showed the increase of low energy components and the softening effect of spectra (2) On JENDL-3.1, the all fission processes were assumed to undergo (n,f) reaction. In the paper, they were calculated by the multi-chance fission such as (n, n'f), (n, 2nf) and (n, 3nf) etc. Softening of the spectra (En > 6 MeV) was obtained by this method. (3) The level density parameter (LDP) has been assumed as a = A/C in either case of light fragment (LF) and heavy fragment (HF) in the original Madland-Nix model. But we used LDP based on the Ignatyuk model under consideration of the shell effects of nuclear fragments, hence the neutron spectra of heavy fragments were hardening. (4) Nuclear temperature of both fragments had been assumed to be the same at original model, but now R T = Tm/TmH was derived to calculate them. The ratio of middle/both side components of spectra was changed. (5) Unknown neutron fission spectra of minor actinide were able to the assumed on the basis of Moriyama-Ohnishi model. (S.Y.)

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

Science.gov (United States)

Garcia, J.; Dauser, T.; Reynolds, C. S.; Kallman, T. R.; McClintock, J. E.; Wilms, J.; Ekmann, W.

2013-01-01

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 data base. 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 Gamma of the illuminating radiation, the ionization parameter zeta at the surface of the disk (i.e., the ratio of the X-ray flux to the gas density), and the iron abundance A(sub Fe) relative to the solar value. The ranges of the parameters covered are: 1.2 <= Gamma <= 3.4, 1 <= zeta <= 104, and 0.5 <= A(sub Fe) <= 10. These ranges capture the physical conditions typically inferred from observations of active galactic nuclei, and also stellar-mass black holes in the hard state. This library is intended for use when the thermal disk flux is faint compared to the incident power-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 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.

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...

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.

The study of NMR relaxation time spectra multi-exponential inversion based on Lloyd–Max optimal quantization

International Nuclear Information System (INIS)

Li, Xuewei; Kong, Li; Cheng, Jingjing; Wu, Lei

2015-01-01

The multi-exponential inversion of a NMR relaxation signal plays a key role in core analysis and logging interpretation in the formation of porous media. To find an efficient metod of inverting high-resolution relaxation time spectra rapidly, this paper studies the effect of inversion which is based on the discretization of the original echo in a time domain by using a simulation model. This paper analyzes the ill-condition of discrete equations on the basis of the NMR inversion model and method, determines the appropriate number of discrete echoes and acquires the optimal distribution of discrete echo points by the Lloyd–Max optimal quantization method, in considering the inverse precision and computational complexity comprehensively. The result shows that this method can effectively improve the efficiency of the relaxation time spectra inversion while guaranteeing inversed accuracy. (paper)

The geometric content of the interacting boson model for molecular spectra

International Nuclear Information System (INIS)

Levit, S.; Smilansky, U.

1981-12-01

The recently proposed algebraic model for collective spectra of diatomic molecules is analysed in terms of conventional geometrical degrees of freedom. We present a mapping of the algebraic Hamiltonian onto an exactly solvable geometrical Hamiltonian with the Morse potential. This mapping explains the success of the algebraic model in reproducing the low lying part of molecular spectra. At the same time the mapping shows that the expression for the dipole transition operator in terms of boson operators differs from the simplest IBM expression and in general must include many-body boson terms. The study also provides an insight into the problem of possible interpretations of the bosons in the nuclear IBM. (author)

Radiative-Transfer Modeling of Spectra of Densely Packed Particulate Media

Science.gov (United States)

Ito, G.; Mishchenko, M. I.; Glotch, T. D.

2017-12-01

Remote sensing measurements over a wide range of wavelengths from both ground- and space-based platforms have provided a wealth of data regarding the surfaces and atmospheres of various solar system bodies. With proper interpretations, important properties, such as composition and particle size, can be inferred. However, proper interpretation of such datasets can often be difficult, especially for densely packed particulate media with particle sizes on the order of wavelength of light being used for remote sensing. Radiative transfer theory has often been applied to the study of densely packed particulate media like planetary regoliths and snow, but with difficulty, and here we continue to investigate radiative transfer modeling of spectra of densely packed media. We use the superposition T-matrix method to compute scattering properties of clusters of particles and capture the near-field effects important for dense packing. Then, the scattering parameters from the T-matrix computations are modified with the static structure factor correction, accounting for the dense packing of the clusters themselves. Using these corrected scattering parameters, reflectance (or emissivity via Kirchhoff's Law) is computed with the method of invariance imbedding solution to the radiative transfer equation. For this work we modeled the emissivity spectrum of the 3.3 µm particle size fraction of enstatite, representing some common mineralogical and particle size components of regoliths, in the mid-infrared wavelengths (5 - 50 µm). The modeled spectrum from the T-matrix method with static structure factor correction using moderate packing densities (filling factors of 0.1 - 0.2) produced better fits to the laboratory measurement of corresponding spectrum than the spectrum modeled by the equivalent method without static structure factor correction. Future work will test the method of the superposition T-matrix and static structure factor correction combination for larger particles

Gamma-ray Output Spectra from 239 Pu Fission

International Nuclear Information System (INIS)

Ullmann, John

2015-01-01

Gamma-ray multiplicities, individual gamma-ray energy spectra, and total gamma energy spectra following neutron-induced fission of 239 Pu were measured using the DANCE detector at Los Alamos. Corrections for detector response were made using a forward-modeling technique based on propagating sets of gamma rays generated from a paramaterized model through a GEANT model of the DANCE array and adjusting the parameters for best fit to the measured spectra. The results for the gamma-ray spectrum and multiplicity are in general agreement with previous results, but the measured total gamma-ray energy is about 10% higher. A dependence of the gamma-ray spectrum on the gamma-ray multplicity was also observed. Global model calculations of the multiplicity and gamma energy distributions are in good agreement with the data, but predict a slightly softer total-energy distribution

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.)

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.

Excitation spectra of an effective d-wave model for cuprate superconductivity

NARCIS (Netherlands)

Yamaguchi, M; Ohta, Y; Eder, R

An exact-diagonalization technique on finite-size clusters is used to study the ground states and some excitation spectra of the two-dimensional effective Fermi-liquid model derived from numerical studies of the t-J model. We show that there is actually a reasonable range of parameter values where

Fingerprints of a riming event on cloud radar Doppler spectra: observations and modeling

Directory of Open Access Journals (Sweden)

H. Kalesse

2016-03-01

Full Text Available Radar Doppler spectra measurements are exploited to study a riming event when precipitating ice from a seeder cloud sediment through a supercooled liquid water (SLW layer. The focus is on the "golden sample" case study for this type of analysis based on observations collected during the deployment of the Atmospheric Radiation Measurement Program's (ARM mobile facility AMF2 at Hyytiälä, Finland, during the Biogenic Aerosols – Effects on Clouds and Climate (BAECC field campaign. The presented analysis of the height evolution of the radar Doppler spectra is a state-of-the-art retrieval with profiling cloud radars in SLW layers beyond the traditional use of spectral moments. Dynamical effects are considered by following the particle population evolution along slanted tracks that are caused by horizontal advection of the cloud under wind shear conditions. In the SLW layer, the identified liquid peak is used as an air motion tracer to correct the Doppler spectra for vertical air motion and the ice peak is used to study the radar profiles of rimed particles. A 1-D steady-state bin microphysical model is constrained using the SLW and air motion profiles and cloud top radar observations. The observed radar moment profiles of the rimed snow can be simulated reasonably well by the model, but not without making several assumptions about the ice particle concentration and the relative role of deposition and aggregation. This suggests that in situ observations of key ice properties are needed to complement the profiling radar observations before process-oriented studies can effectively evaluate ice microphysical parameterizations.

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.

Evaluation of methods used for the direct generation of response spectra

International Nuclear Information System (INIS)

Mayers, R.L.; Muraki, T.; Jones, L.R.; Donikian, R.

1983-01-01

The paper presents an alternate methodology by which seismic in-structure response spectra may be generated directly from either ground or floor excitation spectra. The method is based upon stochastic concepts and utilizes the modal superposition solution. The philosophy of the method is based upon the notion that the evaluation of 'peak' response in uncertain excitation environments is only meaningful in a probabilistic sense. This interpretation of response spectra facilitates the generation of in-structure spectra for any non-exceedance probability (NEP). The method is validated by comparisons with a set of deterministic time-history analyses with three example models: an eleven-story building model, a containment structure stick model, and a floor mounted control panel, subjected to ten input spectrum compatible acceleration time-histories. A significant finding resulting from these examples is that the time-history method portrayed substantial variation in the resulting in-structure spectra, and therefore is unreliable for the generation of spectra. It is shown that the average of the time-history generated spectra can be estimated by the direct generation procedure, and reliable spectra may be generated for 85 NEP levels. The methodology presented herein is shown to be valid for both primary and secondary systems. Also included in the paper, is a review of the stochastic methods proposed by Singh and Der Kiureghian et. al., and the Fourier transform method proposed by Scanlan et al. (orig./HP)

Neutron and photon spectra in LINACs

International Nuclear Information System (INIS)

Vega-Carrillo, H.R.; Martínez-Ovalle, S.A.; Lallena, A.M.; Mercado, G.A.; Benites-Rengifo, J.L.

2012-01-01

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10 –6 and 1 MeV. Neutron and the Bremsstrahlung spectra show the same features regardless of the linac voltage. - Highlights: ► With MCNPX code realistic models of two LINACs were built. ► Photon and neutron spectra below the flattening filter and at the isocenter were calculated. ► Neutron spectrum at the flattening filter was compared against the Tosi et al. source-term model. ► Tosi et al. model underestimates the neutron contribution below 1 MeV. ► Photon spectra look alike to those published in literature.

[Monitoring of Crack Propagation in Repaired Structures Based on Characteristics of FBG Sensors Reflecting Spectra].

Science.gov (United States)

Yuan, Shen-fang; Jin, Xin; Qiu, Lei; Huang, Hong-mei

2015-03-01

In order to improve the security of aircraft repaired structures, a method of crack propagation monitoring in repaired structures is put forward basing on characteristics of Fiber Bragg Grating (FBG) reflecting spectra in this article. With the cyclic loading effecting on repaired structure, cracks propagate, while non-uniform strain field appears nearby the tip of crack which leads to the FBG sensors' reflecting spectra deformations. The crack propagating can be monitored by extracting the characteristics of FBG sensors' reflecting spectral deformations. A finite element model (FEM) of the specimen is established. Meanwhile, the distributions of strains which are under the action of cracks of different angles and lengths are obtained. The characteristics, such as main peak wavelength shift, area of reflecting spectra, second and third peak value and so on, are extracted from the FBGs' reflecting spectral which are calculated by transfer matrix algorithm. An artificial neural network is built to act as the model between the characteristics of the reflecting spectral and the propagation of crack. As a result, the crack propagation of repaired structures is monitored accurately and the error of crack length is less than 0.5 mm, the error of crack angle is less than 5 degree. The accurately monitoring problem of crack propagation of repaired structures is solved by taking use of this method. It has important significance in aircrafts safety improvement and maintenance cost reducing.

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. Copyright © 2015 Elsevier B.V. All rights reserved.

Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

International Nuclear Information System (INIS)

Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

2012-01-01

The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

A model for quasi parity-doublet spectra with strong coriolis mixing

International Nuclear Information System (INIS)

Minkov, N.; Drenska, S.; Strecker, M.

2013-01-01

The model of coherent quadrupole and octupole motion (CQOM) is combined with the reflection-asymmetric deformed shell model (DSM) in a way allowing fully microscopic description of the Coriolis decoupling and K-mixing effects in the quasi parity-doublet spectra of odd-mass nuclei. In this approach the even-even core is considered within the CQOM model, while the odd nucleon is described within DSM with pairing interaction. The Coriolis decoupling/mixing factors are calculated through a parity-projection of the single-particle wave function. Expressions for the Coriolis mixed quasi parity-doublet levels are obtained in the second order of perturbation theory, while the K-mixed core plus particle wave function is obtained in the first order. Expressions for the B(E1), B(E2) and B(E3) reduced probabilities for transitions within and between different quasi-doublets are obtained by using the total K-mixed wave function. The model scheme is elaborated in a form capable of describing the yrast and non-yrast quasi parity-doublet spectra in odd-mass nuclei. (author)

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

International Nuclear Information System (INIS)

Lopez G, A. H.; Costa, P. R.; Tomal, A.

2014-08-01

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)

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)

Techniques for Handling and Removal of Spectral Channels in Fourier Transform Synchrotron-Based Spectra

International Nuclear Information System (INIS)

Ibrahim, Amr; Predoi-Cross, Adriana; Teillet, Philippe M.

2010-01-01

Channel spectra are a big problem for those attempting to use synchrotron-based Fourier transform spectra for spectral lineshape studies. Due to the layout of the optical system at the CLS far-infrared beamline, the synchrotron beam undergoes unavoidable multiple reflections on the steering mirrors, beam splitter, several sets of windows, and filters. We present a method for eliminating channel spectra and compare the results of our technique with other methods available in the literature.

Ionization potential depression and optical spectra in a Debye plasma model

Science.gov (United States)

Lin, Chengliang; Röpke, Gerd; Reinholz, Heidi; Kraeft, Wolf-Dietrich

2017-11-01

We show how optical spectra in dense plasmas are determined by the shift of energy levels as well as the broadening owing to collisions with the plasma particles. In lowest approximation, the interaction with the plasma particles is described by the RPA dielectric function, leading to the Debye shift of the continuum edge. The bound states remain nearly un-shifted, their broadening is calculated in Born approximation. The role of ionization potential depression as well as the Inglis-Teller effect are shown. The model calculations have to be improved going beyond the lowest (RPA) approximation when applying to WDM spectra.

Machine learning molecular dynamics for the simulation of infrared spectra.

Science.gov (United States)

Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

2017-10-01

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

New Spectral Model for Constraining Torus Covering Factors from Broadband X-Ray Spectra of Active Galactic Nuclei

Science.gov (United States)

Baloković, M.; Brightman, M.; Harrison, F. A.; Comastri, A.; Ricci, C.; Buchner, J.; Gandhi, P.; Farrah, D.; Stern, D.

2018-02-01

The basic unified model of active galactic nuclei (AGNs) invokes an anisotropic obscuring structure, usually referred to as a torus, to explain AGN obscuration as an angle-dependent effect. We present a new grid of X-ray spectral templates based on radiative transfer calculations in neutral gas in an approximately toroidal geometry, appropriate for CCD-resolution X-ray spectra (FWHM ≥ 130 eV). Fitting the templates to broadband X-ray spectra of AGNs provides constraints on two important geometrical parameters of the gas distribution around the supermassive black hole: the average column density and the covering factor. Compared to the currently available spectral templates, our model is more flexible, and capable of providing constraints on the main torus parameters in a wider range of AGNs. We demonstrate the application of this model using hard X-ray spectra from NuSTAR (3–79 keV) for four AGNs covering a variety of classifications: 3C 390.3, NGC 2110, IC 5063, and NGC 7582. This small set of examples was chosen to illustrate the range of possible torus configurations, from disk-like to sphere-like geometries with column densities below, as well as above, the Compton-thick threshold. This diversity of torus properties challenges the simple assumption of a standard geometrically and optically thick toroidal structure commonly invoked in the basic form of the unified model of AGNs. Finding broad consistency between our constraints and those from infrared modeling, we discuss how the approach from the X-ray band complements similar measurements of AGN structures at other wavelengths.

Calculations of the energy spectra of Zn, Ga and Ge isotopes by the shell model

International Nuclear Information System (INIS)

Sakakura, M.; Shikata, Y.; Arima, A.; Sebe, T.

1979-01-01

The effective Hamiltonian which was determined empirically by Koops and Glaudemans is tested in shell model calculations for the 65-68 Zn, 67-69 Ga, and 68-70 Ge nuclei in the full (1p 3 / 2 , 0f 5 / 2 , 1p 1 / 2 )n space. The resulting energy spectra are compared with the experimental spectra and results of previous calculations. The overall agreement with experiment is as satisfactory for these nuclei as for the Ni and Cu isotopes, by which the Hamiltonian was determined. It is noticed that the spectra of 67 Zn and 67 , 69 Ga calculated in this work are similar to those provided by the Alaga model. (orig.) [de

A model study of tunneling conductance spectra of ferromagnetically ordered manganites

Science.gov (United States)

Panda, Saswati; Kar, J. K.; Rout, G. C.

2018-02-01

We report here the interplay of ferromagnetism (FM) and charge density wave (CDW) in manganese oxide systems through the study of tunneling conductance spectra. The model Hamiltonian consists of strong Heisenberg coupling in core t2g band electrons within mean-field approximation giving rise to ferromagnetism. Ferromagnetism is induced in the itinerant eg electrons due to Kubo-Ohata type double exchange (DE) interaction among the t2g and eg electrons. The charge ordering (CO) present in the eg band giving rise to CDW interaction is considered as the extra-mechanism to explain the colossal magnetoresistance (CMR) property of manganites. The magnetic and CDW order parameters are calculated using Zubarev's Green's function technique and solved self-consistently and numerically. The eg electron density of states (DOS) calculated from the imaginary part of the Green's function explains the experimentally observed tunneling conductance spectra. The DOS graph exhibits a parabolic gap near the Fermi energy as observed in tunneling conductance spectra experiments.

Pattern recognition in spectra

International Nuclear Information System (INIS)

Gebran, M; Paletou, F

2017-01-01

We present a new automated procedure that simultaneously derives the effective temperature T eff , surface gravity log g , metallicity [ Fe/H ], and equatorial projected rotational velocity v e sin i for stars. The procedure is inspired by the well-known PCA-based inversion of spectropolarimetric full-Stokes solar data, which was used both for Zeeman and Hanle effects. The efficiency and accuracy of this procedure have been proven for FGK, A, and late type dwarf stars of K and M spectral types. Learning databases are generated from the Elodie stellar spectra library using observed spectra for which fundamental parameters were already evaluated or with synthetic data. The synthetic spectra are calculated using ATLAS9 model atmospheres. This technique helped us to detect many peculiar stars such as Am, Ap, HgMn, SiEuCr and binaries. This fast and efficient technique could be used every time a pattern recognition is needed. One important application is the understanding of the physical properties of planetary surfaces by comparing aboard instrument data to synthetic ones. (paper)

Studying the highly bent spectra of FR II-type radio galaxies with the KDA EXT model

Science.gov (United States)

Kuligowska, Elżbieta

2018-04-01

Context. The Kaiser, Dennett-Thorpe & Alexander (KDA, 1997, MNRAS, 292, 723) EXT model, that is, the extension of the KDA model of Fanaroff & Riley (FR) II-type source evolution, is applied and confronted with the observational data for selected FR II-type radio sources with significantly aged radio spectra. Aim. A sample of FR II-type radio galaxies with radio spectra strongly bent at their highest frequencies is used for testing the usefulness of the KDA EXT model. Methods: The dynamical evolution of FR II-type sources predicted with the KDA EXT model is briefly presented and discussed. The results are then compared to the ones obtained with the classical KDA approach, assuming the source's continuous injection and self-similarity. Results: The results and corresponding diagrams obtained for the eight sample sources indicate that the KDA EXT model predicts the observed radio spectra significantly better than the best spectral fit provided by the original KDA model.

Predicting transmittance spectra of electrophotographic color prints

Science.gov (United States)

Mourad, Safer; Emmel, Patrick; Hersch, Roger D.

2000-12-01

For dry toner electrophotographic color printers, we present a numerical simulation model describing the color printer responses based on a physical characterization of the different electrophotographic process steps. The proposed model introduces a Cross Transfer Efficiency designed to predict the color transmittance spectra of multi-color prints by taking into account the transfer influence of each deposited color toner layer upon the other layers. The simulation model leads to a better understanding of the factors that have an impact on printing quality. In order to avoid the additional optical non-linearities produced by light reflection on paper, we have limited the present investigation to transparency prints. The proposed model succeeded to predict the transmittance spectra of printed wedges combining two color toner layers with a mean deviation less than CIE-LAB (Delta) E equals 2.5.

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

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

International Nuclear Information System (INIS)

Baeza, A.; Miranda, J.; Guillen, J.; Corbacho, J.A.; Perez, R.

2011-01-01

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 208 Po, 209 Po, and 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. Then, the ANN

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

Science.gov (United States)

Baeza, A.; Miranda, J.; Guillén, J.; Corbacho, J. A.; Pérez, R.

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 208Po, 209Po, and 210Po 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. Then, the ANN

Forward Modeling of Reduced Power Spectra from Three-dimensional k-space

Science.gov (United States)

von Papen, Michael; Saur, Joachim

2015-06-01

We present results from a numerical forward model to evaluate one-dimensional reduced power spectral densities (PSDs) from arbitrary energy distributions in {\\boldsymbol{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}\\parallel }∼ k\\bot α and α \\lt 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 κ on the field-to-flow angle θ between plasma flow and background magnetic field from MHD to electron kinetic scales. We show that critically balanced turbulence asymptotically develops toward θ-independent spectra with a slope corresponding to the perpendicular cascade. This occurs at a transition frequency {{f}2D}(L,α ,θ ), which is analytically estimated and depends on outer scale L, critical balance exponent α, and field-to-flow angle θ. We discuss anisotropic damping terms acting on the {\\boldsymbol{k}} -space distribution of energy and their effects on the PSD. Further, we show that the spectral anisotropies κ (θ ) as found by Horbury et al. and Chen et al. in the solar wind are in accordance with a damped critically balanced cascade of kinetic Alfvén waves. We also model power spectra obtained by Papen et al. in Saturn’s plasma sheet and find that the change of spectral indices inside 9 {{R}s} can be explained by damping on electron scales.

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.

Comparison of fish-community size spectra based on length ...

African Journals Online (AJOL)

Estimates of fish-community size spectra are promising indicators of the impact of fishing on fish assemblages. Size spectra consist of logarithmic graphs of abundance plotted against fish body size. Size spectra may either be constructed from length frequency data or estimated from the mean sizes and abundances of the ...

Proposed Site-Specific Response Spectra for Surabaya-Madura Bridge

Directory of Open Access Journals (Sweden)

Dyah Kusumastuti

2008-01-01

Full Text Available This paper presents a site-specific seismic hazard study to determine the recommended seismic design criteria for Suramadu Bridge. The study is performed using probabilistic seismic hazard approach to determine maximum acceleration and response spectra at bedrock and followed by local site effect analysis to determine maximum acceleration and response spectra at ground surface. The probabilistic seismic hazard analysis (PSHA is carried out using 3-dimension (3-D seismic source models (fault source model. Two hazard levels are analysed to represent 150 and 3,300 years return period of ground motion around site location. The local site effect analysis is performed using 1-dimension (1-D shear wave propagation theory to obtain peak ground acceleration and response spectra at ground surface. Finally, the site-specific surface response spectra with 5 percent damping are developed based on the mean plus one standard deviation concept from the result of local site effect analysis.

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

International Nuclear Information System (INIS)

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

1989-01-01

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

Modelling of the anti-neutrino production and spectra from a Magnox reactor

Science.gov (United States)

Mills, Robert W.; Mountford, David J.; Coleman, Jonathon P.; Metelko, Carl; Murdoch, Matthew; Schnellbach, Yan-Jie

2018-01-01

The anti-neutrino source properties of a fission reactor are governed by the production and beta decay of the radionuclides present and the summation of their individual anti-neutrino spectra. The fission product radionuclide production changes during reactor operation and different fissioning species give rise to different product distributions. It is thus possible to determine some details of reactor operation, such as power, from the anti-neutrino emission to confirm safeguards records. Also according to some published calculations, it may be feasible to observe different anti-neutrino spectra depending on the fissile contents of the reactor fuel and thus determine the reactor's fissile material inventory during operation which could considerable improve safeguards. In mid-2014 the University of Liverpool deployed a prototype anti-neutrino detector at the Wylfa R1 station in Anglesey, United Kingdom based upon plastic scintillator technology developed for the T2K project. The deployment was used to develop the detector electronics and software until the reactor was finally shutdown in December 2015. To support the development of this detector technology for reactor monitoring and to understand its capabilities, the National Nuclear Laboratory modelled this graphite moderated and natural uranium fuelled reactor with existing codes used to support Magnox reactor operations and waste management. The 3D multi-physics code PANTHER was used to determine the individual powers of each fuel element (8×6152) during the year and a half period of monitoring based upon reactor records. The WIMS/TRAIL/FISPIN code route was then used to determine the radionuclide inventory of each nuclide on a daily basis in each element. These nuclide inventories were then used with the BTSPEC code to determine the anti-neutrino spectra and source strength using JEFF-3.1.1 data. Finally the anti-neutrino source from the reactor for each day during the year and a half of monitored reactor

Modelling of the anti-neutrino production and spectra from a Magnox reactor

Directory of Open Access Journals (Sweden)

Mills Robert W

2018-01-01

Full Text Available The anti-neutrino source properties of a fission reactor are governed by the production and beta decay of the radionuclides present and the summation of their individual anti-neutrino spectra. The fission product radionuclide production changes during reactor operation and different fissioning species give rise to different product distributions. It is thus possible to determine some details of reactor operation, such as power, from the anti-neutrino emission to confirm safeguards records. Also according to some published calculations, it may be feasible to observe different anti-neutrino spectra depending on the fissile contents of the reactor fuel and thus determine the reactor's fissile material inventory during operation which could considerable improve safeguards. In mid-2014 the University of Liverpool deployed a prototype anti-neutrino detector at the Wylfa R1 station in Anglesey, United Kingdom based upon plastic scintillator technology developed for the T2K project. The deployment was used to develop the detector electronics and software until the reactor was finally shutdown in December 2015. To support the development of this detector technology for reactor monitoring and to understand its capabilities, the National Nuclear Laboratory modelled this graphite moderated and natural uranium fuelled reactor with existing codes used to support Magnox reactor operations and waste management. The 3D multi-physics code PANTHER was used to determine the individual powers of each fuel element (8×6152 during the year and a half period of monitoring based upon reactor records. The WIMS/TRAIL/FISPIN code route was then used to determine the radionuclide inventory of each nuclide on a daily basis in each element. These nuclide inventories were then used with the BTSPEC code to determine the anti-neutrino spectra and source strength using JEFF-3.1.1 data. Finally the anti-neutrino source from the reactor for each day during the year and a half of

Analysis of turbulence spectra in gas-liquid two-phase flow

International Nuclear Information System (INIS)

Kataoka, Isao; Besnard, D.C.; Serizawa, Akimi.

1993-01-01

An analysis was made on the turbulence spectra in bubbly flow. Basic equation for turbulence spectrum in bubbly flow was formulated considering the eddy disintegration induced by bubble. Based on the dimensional analysis and modeling of eddy disintegration by bubble, constitutive equations for eddy disintegration were derived. Using these equations, turbulence spectra in bubbly flow (showing -8/3 power) was successfully explained. (author)

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

Energy Technology Data Exchange (ETDEWEB)

Johns, H. M., E-mail: hjohns@lanl.gov; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Sherrill, M. E. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Brown, C. R. D.; Morton, J. W. [AWE Aldermaston, Berkshire, Reading RG7 4PR (United Kingdom); Hager, J. D. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Lockheed-Martin, 497 Electronics Parkway, Syracuse, New York 13221 (United States)

2016-11-15

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 (ScSi{sub 6}O{sub 12} at 75 mg/cm{sup 3} density). We have determined that in the 50-200 eV T{sub e} range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for T{sub e} = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to T{sub e} changes of ∼3 eV.

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

International Nuclear Information System (INIS)

Yan-Jun, Gong; Zhen-Sen, Wu; Jia-Ji, Wu

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

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…

The criteria for selecting a method for unfolding neutron spectra based on the information entropy theory

International Nuclear Information System (INIS)

Zhu, Qingjun; Song, Fengquan; Ren, Jie; Chen, Xueyong; Zhou, Bin

2014-01-01

To further expand the application of an artificial neural network in the field of neutron spectrometry, the criteria for choosing between an artificial neural network and the maximum entropy method for the purpose of unfolding neutron spectra was presented. The counts of the Bonner spheres for IAEA neutron spectra were used as a database, and the artificial neural network and the maximum entropy method were used to unfold neutron spectra; the mean squares of the spectra were defined as the differences between the desired and unfolded spectra. After the information entropy of each spectrum was calculated using information entropy theory, the relationship between the mean squares of the spectra and the information entropy was acquired. Useful information from the information entropy guided the selection of unfolding methods. Due to the importance of the information entropy, the method for predicting the information entropy using the Bonner spheres' counts was established. The criteria based on the information entropy theory can be used to choose between the artificial neural network and the maximum entropy method unfolding methods. The application of an artificial neural network to unfold neutron spectra was expanded. - Highlights: • Two neutron spectra unfolding methods, ANN and MEM, were compared. • The spectrum's entropy offers useful information for selecting unfolding methods. • For the spectrum with low entropy, the ANN was generally better than MEM. • The spectrum's entropy was predicted based on the Bonner spheres' counts

A self-consistent model for the Galactic cosmic ray, antiproton and positron spectra

CERN Multimedia

CERN. Geneva

2015-01-01

In this talk I will present the escape model of Galactic cosmic rays. This model explains the measured cosmic ray spectra of individual groups of nuclei from TeV to EeV energies. It predicts an early transition to extragalactic cosmic rays, in agreement with recent Auger data. The escape model also explains the soft neutrino spectrum 1/E^2.5 found by IceCube in concordance with Fermi gamma-ray data. I will show that within the same model one can explain the excess of positrons and antiprotons above 20 GeV found by PAMELA and AMS-02, the discrepancy in the slopes of the spectra of cosmic ray protons and heavier nuclei in the TeV-PeV energy range and the plateau in cosmic ray dipole anisotropy in the 2-50 TeV energy range by adding the effects of a 2 million year old nearby supernova.

Fractal spectra in generalized Fibonacci one-dimensional magnonic quasicrystals

Energy Technology Data Exchange (ETDEWEB)

Costa, C.H.O. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Vasconcelos, M.S., E-mail: manoelvasconcelos@yahoo.com.br [Escola de Ciencias e Tecnologia, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Barbosa, P.H.R.; Barbosa Filho, F.F. [Departamento de Fisica, Universidade Federal do Piaui, 64049-550 Teresina-Pi (Brazil)

2012-07-15

In this work we carry out a theoretical analysis of the spectra of magnons in quasiperiodic magnonic crystals arranged in accordance with generalized Fibonacci sequences in the exchange regime, by using a model based on a transfer-matrix method together random-phase approximation (RPA). The generalized Fibonacci sequences are characterized by an irrational parameter {sigma}(p,q), which rules the physical properties of the system. We discussed the magnonic fractal spectra for first three generalizations, i.e., silver, bronze and nickel mean. By varying the generation number, we have found that the fragmentation process of allowed bands makes possible the emergence of new allowed magnonic bulk bands in spectra regions that were magnonic band gaps before, such as which occurs in doped semiconductor devices. This interesting property arises in one-dimensional magnonic quasicrystals fabricated in accordance to quasiperiodic sequences, without the need to introduce some deferent atomic layer or defect in the system. We also make a qualitative and quantitative investigations on these magnonic spectra by analyzing the distribution and magnitude of allowed bulk bands in function of the generalized Fibonacci number F{sub n} and as well as how they scale as a function of the number of generations of the sequences, respectively. - Highlights: Black-Right-Pointing-Pointer Quasiperiodic magnonic crystals are arranged in accordance with the generalized Fibonacci sequence. Black-Right-Pointing-Pointer Heisenberg model in exchange regime is applied. Black-Right-Pointing-Pointer We use a theoretical model based on a transfer-matrix method together random-phase approximation. Black-Right-Pointing-Pointer Fractal spectra are characterized. Black-Right-Pointing-Pointer We analyze the distribution of allowed bulk bands in function of the generalized Fibonacci number.

Bayesian model comparison using Gauss approximation on multicomponent mass spectra from CH4 plasma

International Nuclear Information System (INIS)

Kang, H.D.; Dose, V.

2004-01-01

We performed Bayesian model comparison on mass spectra from CH4 rf process plasmas to detect radicals produced in the plasma. The key ingredient for its implementation is the high-dimensional evidence integral. We apply Gauss approximation to evaluate the evidence. The results were compared with those calculated by the thermodynamic integration method using Markov Chain Monte Carlo technique. In spite of very large difference in the computation time between two methods a very good agreement was obtained. Alternatively, a Monte Carlo integration method based on the approximated Gaussian posterior density is presented. Its applicability to the problem of mass spectrometry is discussed

CompAZ Parametrization of the Luminosity Spectra for the Photon Collider

CERN Document Server

Zarnecki, A F

2003-01-01

A simple model, based on the analytical formula for the Compton scattering, is proposed to describe the realistic photon-energy spectra for the Photon Collider at TESLA. Parameters of the model are obtained from the full simulation of the beam by V. Telnov, which includes nonlinear corrections and contributions of higher order processes. Photon energy distribution and polarization, in the high energy part of the spectra, are well reproduced. Our model can be used for a Monte Carlo simulation of gamma-gamma events at various energies and for direct cross-section calculations.

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

International Nuclear Information System (INIS)

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

1989-01-01

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: (1) a data-transfer application for transferring spectral data from a CICERO multichannel analyzer to a binary data file, (2) a data-analysis application to analyze plutonium gamma-ray spectra for plutonium isotopic ratios and weight percents of total plutonium, (3) and a data-quality assurance application to check spectral data for proper data-acquisition setup and performance. Volume 2 describes the operations of these applications and the installation and maintenance of the software

Spectra of conformal sigma models

International Nuclear Information System (INIS)

Tlapak, Vaclav

2015-04-01

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 3 vertical stroke 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 property of sigma models

Forecasting the quality of water-suppressed 1 H MR spectra based on a single-shot water scan.

Science.gov (United States)

Kyathanahally, Sreenath P; Kreis, Roland

2017-08-01

To investigate whether an initial non-water-suppressed acquisition that provides information about the signal-to-noise ratio (SNR) and linewidth is enough to forecast the maximally achievable final spectral quality and thus inform the operator whether the foreseen number of averages and achieved field homogeneity is adequate. A large range of spectra with varying SNR and linewidth was simulated and fitted with popular fitting programs to determine the dependence of fitting errors on linewidth and SNR. A tool to forecast variance based on a single acquisition was developed and its performance evaluated on simulated and in vivo data obtained at 3 Tesla from various brain regions and acquisition settings. A strong correlation to real uncertainties in estimated metabolite contents was found for the forecast values and the Cramer-Rao lower bounds obtained from the water-suppressed spectra. It appears to be possible to forecast the best-case errors associated with specific metabolites to be found in model fits of water-suppressed spectra based on a single water scan. Thus, nonspecialist operators will be able to judge ahead of time whether the planned acquisition can possibly be of sufficient quality to answer the targeted clinical question or whether it needs more averages or improved shimming. Magn Reson Med 78:441-451, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Feasibility study of direct spectra measurements for Thomson scattered signals for KSTAR fusion-grade plasmas

Science.gov (United States)

Park, K.-R.; Kim, K.-h.; Kwak, S.; Svensson, J.; Lee, J.; Ghim, Y.-c.

2017-11-01

Feasibility study of direct spectra measurements of Thomson scattered photons for fusion-grade plasmas is performed based on a forward model of the KSTAR Thomson scattering system. Expected spectra in the forward model are calculated based on Selden function including the relativistic polarization correction. Noise in the signal is modeled with photon noise and Gaussian electrical noise. Electron temperature and density are inferred using Bayesian probability theory. Based on bias error, full width at half maximum and entropy of posterior distributions, spectral measurements are found to be feasible. Comparisons between spectrometer-based and polychromator-based Thomson scattering systems are performed with varying quantum efficiency and electrical noise levels.

Modelling of oscillations in two-dimensional echo-spectra of the Fenna-Matthews-Olson complex

International Nuclear Information System (INIS)

Hein, Birgit; Kreisbeck, Christoph; Kramer, Tobias; Rodríguez, Mirta

2012-01-01

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 of whether coherence and wave-like behaviour play a significant role in photosynthesis. We carry out 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 accounts 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. (paper)

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.

Calculation of ground vibration spectra from heavy military vehicles

Science.gov (United States)

Krylov, V. V.; Pickup, S.; McNuff, J.

2010-07-01

The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra.

GPI Spectra of HR8799 C, D, and E in H-K Bands with KLIP Forward Modeling

Science.gov (United States)

Greenbaum, Alexandra Z.; Pueyo, Laurent; Ruffio, Jean-Baptiste; Wang, Jason J.; De Rosa, Robert J.; Aguilar, Jonathan; Rameau, Julien; Barman, Travis; Marois, Christian; Marley, Mark S.;

Measurement of X-ray spectra by PIN photodiode: comparative study

International Nuclear Information System (INIS)

Costa, Paulo R.; Furquim, Tania A.C.; Herdade, Silvio B.

1996-01-01

Two different approaches for the evaluation of diagnostic X-ray spectra are presented : one based on a semiempirical model and other based on measurements using a silicon PIN photodiode. Measured and calculated values using typical kVp and filter combinations are compared

A Generalized Approach to Model the Spectra and Radiation Dose Rate of Solar Particle Events on the Surface of Mars

Science.gov (United States)

Guo, Jingnan; Zeitlin, Cary; Wimmer-Schweingruber, Robert F.; McDole, Thoren; Kühl, Patrick; Appel, Jan C.; Matthiä, Daniel; Krauss, Johannes; Köhler, Jan

2018-01-01

For future human missions to Mars, it is important to study the surface radiation environment during extreme and elevated conditions. In the long term, it is mainly galactic cosmic rays (GCRs) modulated by solar activity that contribute to the radiation on the surface of Mars, but intense solar energetic particle (SEP) events may induce acute health effects. Such events may enhance the radiation level significantly and should be detected as immediately as possible to prevent severe damage to humans and equipment. However, the energetic particle environment on the Martian surface is significantly different from that in deep space due to the influence of the Martian atmosphere. Depending on the intensity and shape of the original solar particle spectra, as well as particle types, the surface spectra may induce entirely different radiation effects. In order to give immediate and accurate alerts while avoiding unnecessary ones, it is important to model and well understand the atmospheric effect on the incoming SEPs, including both protons and helium ions. In this paper, we have developed a generalized approach to quickly model the surface response of any given incoming proton/helium ion spectra and have applied it to a set of historical large solar events, thus providing insights into the possible variety of surface radiation environments that may be induced during SEP events. Based on the statistical study of more than 30 significant solar events, we have obtained an empirical model for estimating the surface dose rate directly from the intensities of a power-law SEP spectra.

Renner-Teller effects in the photoelectron spectra of CNC, CCN, and HCCN.

Science.gov (United States)

Coudert, Laurent H; Gans, Bérenger; Garcia, Gustavo A; Loison, Jean-Christophe

2018-02-07

The line intensity of photoelectron spectra when either the neutral or cationic species display a Renner-Teller coupling is derived and applied to the modeling of the photoelectron spectra of CNC, CCN, and HCCN. The rovibronic energy levels of these three radicals and of their cations are investigated starting from ab initio results. A model treating simultaneously the bending mode and the overall rotation is developed to deal with the quasilinearity problem in CNC + , CCN + , and HCCN and accounts for the large amplitude nature of their bending mode. This model is extended to treat the Renner-Teller coupling in CNC, CCN, and HCCN + . Based on the derived photoelectron line intensity, the photoelectron spectra of all three molecules are calculated and compared to the experimental ones.

Modeling X-ray Spectra of Astrophysical Plasmas: Current Status and Future Needs

Science.gov (United States)

Smith, Randall

Existing high-resolution astrophysical X-ray spectra has exposed the need for high-quality atomic data of all stripes: wavelengths, collisional and absorption cross sections, and radiative rates. The Astro-H soft X-ray spectrometer (2015 launch) will vastly increase the number and type of high-resolution X-ray spectra available and likely expose a number of shortcomings in our models. I will describe recent advances in theoretical calculations and laboratory measurements, as well as a number of existing needs in the field. These include accurate soft X-ray wavelengths for L-shell ions, diagnostic emission line ratios with estimated error bars, and high-resolution absorption cross sections for abundant ions and molecules. Finally, new models of emission from non-equilibrium ionization plasmas and astrophysical charge exchange will be discussed. This latter emission arises due to the interaction of highly charged ions with neutral atoms, forming a diffuse background in the case of solar wind ions and possibly also arising in more distant environments.

Nonscaling parametrization of hadronic spectra and dual parton model

International Nuclear Information System (INIS)

Gaponenko, O.N.

2001-01-01

Using the popular Wdowczyk-Wolfendale parametrization (WW-parametrization) as an example one studies restrictions imposed by a dual parton model for different nonscaling parametrizations of the pulsed hadron spectra in soft hadron-hadron and hadron-nuclear interactions. One derived a new parametrization free from basic drawback of the WW-formulae. In the central range the determined parametrization show agreement with the Wdowczyk-Wolfendale formula, but in contrast to the last-named one it does not result in contradiction with the experiment due to fast reduction of inelastic factor reduction with energy increase [ru

Model atmospheres for M (sub)dwarf stars. 1: The base model grid

Science.gov (United States)

Allard, France; Hauschildt, Peter H.

1995-01-01

We have calculated a grid of more than 700 model atmospheres valid for a wide range of parameters encompassing the coolest known M dwarfs, M subdwarfs, and brown dwarf candidates: 1500 less than or equal to T(sub eff) less than or equal to 4000 K, 3.5 less than or equal to log g less than or equal to 5.5, and -4.0 less than or equal to (M/H) less than or equal to +0.5. Our equation of state includes 105 molecules and up to 27 ionization stages of 39 elements. In the calculations of the base grid of model atmospheres presented here, we include over 300 molecular bands of four molecules (TiO, VO, CaH, FeH) in the JOLA approximation, the water opacity of Ludwig (1971), collision-induced opacities, b-f and f-f atomic processes, as well as about 2 million spectral lines selected from a list with more than 42 million atomic and 24 million molecular (H2, CH, NH, OH, MgH, SiH, C2, CN, CO, SiO) lines. High-resolution synthetic spectra are obtained using an opacity sampling method. The model atmospheres and spectra are calculated with the generalized stellar atmosphere code PHOENIX, assuming LTE, plane-parallel geometry, energy (radiative plus convective) conservation, and hydrostatic equilibrium. The model spectra give close agreement with observations of M dwarfs across a wide spectral range from the blue to the near-IR, with one notable exception: the fit to the water bands. We discuss several practical applications of our model grid, e.g., broadband colors derived from the synthetic spectra. In light of current efforts to identify genuine brown dwarfs, we also show how low-resolution spectra of cool dwarfs vary with surface gravity, and how the high-regulation line profile of the Li I resonance doublet depends on the Li abundance.

X-ray scattering in X-ray fluorescence spectra with X-ray tube excitation - Modelling, experiment, and Monte-Carlo simulation

International Nuclear Information System (INIS)

Hodoroaba, V.-D.; Radtke, M.; Vincze, L.; Rackwitz, V.; Reuter, D.

2010-01-01

X-ray scattering may contribute significantly to the spectral background of X-ray fluorescence (XRF) spectra. Based on metrological measurements carried out with a scanning electron microscope (SEM) having attached a well characterised X-ray source (polychromatic X-ray tube) and a calibrated energy dispersive X-ray spectrometer (EDS) the accuracy of a physical model for X-ray scattering is systematically evaluated for representative samples. The knowledge of the X-ray spectrometer efficiency, but also of the spectrometer response functions makes it possible to define a physical spectral background of XRF spectra. Background subtraction relying on purely mathematical procedures is state-of-the-art. The results produced by the analytical model are at least as reliable as those obtained by Monte-Carlo simulations, even without considering the very challenging contribution of multiple scattering. Special attention has been paid to Compton broadening. Relevant applications of the implementation of the analytical model presented in this paper are the prediction of the limits of detection for particular cases or the determination of the transmission of X-ray polycapillary lenses.

Bayesian Estimation of Wave Spectra – Proper Formulation of ABIC

DEFF Research Database (Denmark)

Nielsen, Ulrik Dam

2007-01-01

It is possible to estimate on-site wave spectra using measured ship responses applied to Bayesian Modelling based on two prior information: the wave spectrum must be smooth both directional-wise and frequency-wise. This paper introduces two hyperparameters into Bayesian Modelling and, hence, a pr...

Flare parameters inferred from a 3D loop model data base

Science.gov (United States)

Cuambe, Valente A.; Costa, J. E. R.; Simões, P. J. A.

2018-06-01

We developed a data base of pre-calculated flare images and spectra exploring a set of parameters which describe the physical characteristics of coronal loops and accelerated electron distribution. Due to the large number of parameters involved in describing the geometry and the flaring atmosphere in the model used, we built a large data base of models (˜250 000) to facilitate the flare analysis. The geometry and characteristics of non-thermal electrons are defined on a discrete grid with spatial resolution greater than 4 arcsec. The data base was constructed based on general properties of known solar flares and convolved with instrumental resolution to replicate the observations from the Nobeyama radio polarimeter spectra and Nobeyama radioheliograph (NoRH) brightness maps. Observed spectra and brightness distribution maps are easily compared with the modelled spectra and images in the data base, indicating a possible range of solutions. The parameter search efficiency in this finite data base is discussed. 8 out of 10 parameters analysed for 1000 simulated flare searches were recovered with a relative error of less than 20 per cent on average. In addition, from the analysis of the observed correlation between NoRH flare sizes and intensities at 17 GHz, some statistical properties were derived. From these statistics, the energy spectral index was found to be δ ˜ 3, with non-thermal electron densities showing a peak distribution ⪅107 cm-3, and Bphotosphere ⪆ 2000 G. Some bias for larger loops with heights as great as ˜2.6 × 109 cm, and looptop events were noted. An excellent match of the spectrum and the brightness distribution at 17 and 34 GHz of the 2002 May 31 flare is presented as well.

Spatio-temporal spectra in the logarithmic layer of wall turbulence: large-eddy simulations and simple models

NARCIS (Netherlands)

Wilczek, Michael; Stevens, Richard Johannes Antonius Maria; Meneveau, Charles

2015-01-01

Motivated by the need to characterize the spatio-temporal structure of turbulence in wall-bounded flows, we study wavenumber–frequency spectra of the streamwise velocity component based on large-eddy simulation (LES) data. The LES data are used to measure spectra as a function of the two

Optimization of tungsten x-ray spectra for digital mammography: a comparison of model to experiment

Science.gov (United States)

Andre, Michael P.; Spivey, Brett A.

1997-05-01

Tungsten (W) target x-rays tubes are being studied for use in digital mammography to improve x-ray flux, reduce noise and increase tube heat capacity. A parametric model was developed for digital mammography to evaluate optimization of x-ray spectra for a particular sensor. The model computes spectra and mean glandular doses (MGD) for combinations of W target, beam filters, kVp, breast type and thickness. Two figures of merit were defined: (signal/noise)2/MGD and spectral quantum efficiency; these were computed as a means to approach optimization of object contrast. The model is derived from a combination of classic equations, XCOM from NBS, and published data. X-ray spectra were calculated and measured for filters of Al, Sn, Rh, Mo and Ag on a Eureka tube. (Signal/noise)2/MGD was measured for a filtered W target tube and a digital camera employing CsI scintillator optically coupled to a CCD for which the detective quantum efficiency (DQE) was known. A 3-mm thick acrylic disk was imaged on thickness of 3-8 cm of acrylic and the results were compared to the predictions of the model. The relative error between predicted and measured spectra was +/- 2 percent from 24 to 34 kVp. Calculated MGD as a function of breast thickness, half-value layer and beam filter compares very well to published data. Best performance was found for the following combinations: Mo filter with 30 mm breast, Ag filter with 45 mm, Sn filter for 60 mm, and Al filter for 75 mm thick breast. The parametric model agrees well with measurement and provides a means to explore optimum combinations of kVp and beam filter. For a particular detector, this data may be used with the DQE to estimate total system signal-to-noise ratio for a particular imaging task.

Inclusive spectra of hadrons in proton-nucleus collisions

International Nuclear Information System (INIS)

Gevorkyan, S.R.; Gulkanyan, G.R.; Kotzinyan, A.M.; Zhamkochyan, V.M.

1985-01-01

A model is proposed, which allows one to describe all exprimental data on inclusive spectra of different hadrons produced on nuclei. The model is based on the following assumptions. After the first inelastic collision with nucleon in the nucleus the proton transforms into some excited system H, which collides with the other nucleons during its passage through the nucleus. Since in inelastic collisions the slow sea partons play the dominant role, the valence quarks of this system H coincide with those of proton. Fragmentation of H into hadrons (as well as into proton) is dilated in the lab system by the Lorentz factor E/m >> 1 and so it takes place out of the nucleus. Using the methods of multiple scattering theory one can receive the connection between inclusive spectra on nuclei and those on nucleons. The calculations of inclusive spectra of different hadrons (p, p, πsup(-+), ksup(+-)) were done, and a satisfactory description of the experimental data was obtained. It should be noted that this description was done without introduction of any free parameters. Analogous models are discussed, and their diffference from the method proposed is outlined

Late time optical spectra from the 56Ni model for Type I supernovae

International Nuclear Information System (INIS)

Axelrod, T.S.

1980-07-01

The hypothesis that the optical luminosity of Type I supernovae results from the radioactive decay of 56 Ni synthesized and ejected by the explosion has been investigated by numerical simulation of the optical spectrum resulting from a homologously expanding shell composed initially of pure 56 Ni core. This model, which neglects the effects of material external to the 56 Ni core, is expected to provide a reasonable representation of the supernova at late times when the star is nearly transparent to optical photons. The numerical simulation determines the temperature, ionization state, and non-LTE level populations which result from energy deposition by the radioactive decay products of 56 Ni and 56 Co. The optical spectrum includes the effects of both allowed and forbidden lines. The optical spectra resulting from the simulation are found to be sensitive to the mass and ejection velocity of the 56 Ni shell. A range of these parameters has been found which results in good agreement with the observed spectra of SN1972e over a considerable range of time. In particular, evidence for the expected decaying abundance of 56 Co has been found in the spectra of SN1972e. These results are used to assess the validity of the 56 Ni model and set limits on the mass and explosion mechanism of the Type I progenitor. The possibilities for improvement of the numerical model are discussed and future atomic data requirements defined

FoodPro: A Web-Based Tool for Evaluating Covariance and Correlation NMR Spectra Associated with Food Processes

Directory of Open Access Journals (Sweden)

Eisuke Chikayama

2016-10-01

Full Text Available Foods from agriculture and fishery products are processed using various technologies. Molecular mixture analysis during food processing has the potential to help us understand the molecular mechanisms involved, thus enabling better cooking of the analyzed foods. To date, there has been no web-based tool focusing on accumulating Nuclear Magnetic Resonance (NMR spectra from various types of food processing. Therefore, we have developed a novel web-based tool, FoodPro, that includes a food NMR spectrum database and computes covariance and correlation spectra to tasting and hardness. As a result, FoodPro has accumulated 236 aqueous (extracted in D2O and 131 hydrophobic (extracted in CDCl3 experimental bench-top 60-MHz NMR spectra, 1753 tastings scored by volunteers, and 139 hardness measurements recorded by a penetrometer, all placed into a core database. The database content was roughly classified into fish and vegetable groups from the viewpoint of different spectrum patterns. FoodPro can query a user food NMR spectrum, search similar NMR spectra with a specified similarity threshold, and then compute estimated tasting and hardness, covariance, and correlation spectra to tasting and hardness. Querying fish spectra exemplified specific covariance spectra to tasting and hardness, giving positive covariance for tasting at 1.31 ppm for lactate and 3.47 ppm for glucose and a positive covariance for hardness at 3.26 ppm for trimethylamine N-oxide.

FoodPro: A Web-Based Tool for Evaluating Covariance and Correlation NMR Spectra Associated with Food Processes.

Science.gov (United States)

Chikayama, Eisuke; Yamashina, Ryo; Komatsu, Keiko; Tsuboi, Yuuri; Sakata, Kenji; Kikuchi, Jun; Sekiyama, Yasuyo

2016-10-19

Foods from agriculture and fishery products are processed using various technologies. Molecular mixture analysis during food processing has the potential to help us understand the molecular mechanisms involved, thus enabling better cooking of the analyzed foods. To date, there has been no web-based tool focusing on accumulating Nuclear Magnetic Resonance (NMR) spectra from various types of food processing. Therefore, we have developed a novel web-based tool, FoodPro, that includes a food NMR spectrum database and computes covariance and correlation spectra to tasting and hardness. As a result, FoodPro has accumulated 236 aqueous (extracted in D₂O) and 131 hydrophobic (extracted in CDCl₃) experimental bench-top 60-MHz NMR spectra, 1753 tastings scored by volunteers, and 139 hardness measurements recorded by a penetrometer, all placed into a core database. The database content was roughly classified into fish and vegetable groups from the viewpoint of different spectrum patterns. FoodPro can query a user food NMR spectrum, search similar NMR spectra with a specified similarity threshold, and then compute estimated tasting and hardness, covariance, and correlation spectra to tasting and hardness. Querying fish spectra exemplified specific covariance spectra to tasting and hardness, giving positive covariance for tasting at 1.31 ppm for lactate and 3.47 ppm for glucose and a positive covariance for hardness at 3.26 ppm for trimethylamine N -oxide.

Modeling and measurements of XRD spectra of extended solids under high pressure

Science.gov (United States)

Batyrev, I. G.; Coleman, S. P.; Stavrou, E.; Zaug, J. M.; Ciezak-Jenkins, J. A.

2017-06-01

We present results of evolutionary simulations based on density functional calculations of various extended solids: N-Si and N-H using variable and fixed concentration methods of USPEX. Predicted from the evolutionary simulations structures were analyzed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction spectra. Stability of the predicted system was estimated from convex-hull plots. X-ray diffraction spectra were calculated using a virtual diffraction algorithm which computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculations of thousands of XRD spectra were used to search for a structure of extended solids at certain pressures with best fits to experimental data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Comparison of Raman and IR spectra calculated for best fitted structures with available experimental data shows reasonable agreement for certain vibration modes. Part of this work was performed by LLNL, Contract DE-AC52-07NA27344. We thank the Joint DoD / DOE Munitions Technology Development Program, the HE C-II research program at LLNL and Advanced Light Source, supported by BES DOE, Contract No. DE-AC02-05CH112.

A model of tungsten anode x-ray spectra

Energy Technology Data Exchange (ETDEWEB)

Hernández, G.; Fernández, F., E-mail: fdz@usal.es [Física Fundamental, Universidad de Salamanca, Salamanca 37008 (Spain)

2016-08-15

Purpose: A semiempirical model for x-ray production in tungsten thick-targets was evaluated using a new characterization of electron fluence. Methods: Electron fluence is modeled taking into account both the energy and angular distributions, each of them adjusted to Monte Carlo simulated data. Distances were scaled by the CSDA range to reduce the energy dependence. Bremsstrahlung production was found by integrating the cross section with the fluence in a 1D penetration model. Characteristic radiation was added using a semiempirical law whose validity was checked. The results were compared the experimental results of Bhat et al., with the SpekCalc numerical tool, and with MCNPX simulation results from the work of Hernandez and Boone. Results: The model described shows better agreement with the experimental results than the SpekCalc predictions in the sense of area between the spectra. A general improvement of the predictions of half-value layers is also found. The results are also in good agreement with the simulation results in the 50–640 keV energy range. Conclusions: A complete model for x-ray production in thick bremsstrahlung targets has been developed, improving the results of previous works and extending the energy range covered to the 50–640 keV interval.

Transverse momentum spectra and elliptic flow: Hydrodynamics with QCD-based equations of state

CERN Document Server

Bluhm, M; Heinz, U

2008-01-01

We present a family of equations of state within a quasiparticle model adjusted to lattice QCD and study the impact on azimuthal flow anisotropies and transverse momentum spectra within hydrodynamic simulations for heavy-ion collisions at energies relevant for LHC.

Long-term MST radar observations of vertical wave number spectra of gravity waves in the tropical troposphere over Gadanki (13.5° N, 79.2° E: comparison with model spectra

Directory of Open Access Journals (Sweden)

S. Vijaya Bhaskara Rao

2008-06-01

Full Text Available The potential utility of Mesosphere-Stratosphere-Troposphere (MST radar measurements of zonal, meridional and vertical winds for divulging the gravity wave vertical wave number spectra is discussed. The data collected during the years 1995–2004 are used to obtain the mean vertical wave number spectra of gravity wave kinetic energy in the tropical troposphere over Gadanki (13.5° N, 79.2° E. First, the climatology of 3-dimensional wind components is developed using ten years of radar observations, for the first time, over this latitude. This climatology brought out the salient features of background tropospheric winds over Gadanki. Further, using the second order polynomial fit as background, the day-to-day wind anomalies are estimated. These wind anomalies in the 4–14 km height regions are used to estimate the profiles of zonal, meridional and vertical kinetic energy per unit mass, which are then used to estimate the height profile of total kinetic energy. Finally, the height profiles of total kinetic energy are subjected to Fourier analysis to obtain the monthly mean vertical wave number spectra of gravity wave kinetic energy. The monthly mean vertical wave number spectra are then compared with a saturation spectrum predicted by gravity wave saturation theory. A slope of 5/3 is used for the model gravity wave spectrum estimation. In general, the agreement is good during all the months. However, it is noticed that the model spectrum overestimates the PSD at lower vertical wave numbers and underestimates it at higher vertical wave numbers, which is consistently observed during all the months. The observed discrepancies are attributed to the differences in the slopes of theoretical and observed gravity wave spectra. The slopes of the observed vertical wave number spectra are estimated and compared with the model spectrum slope, which are in good agreement. The estimated slopes of the observed monthly vertical wave number spectra are in the

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

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...

Modelling telluric line spectra in the optical and infrared with an application to VLT/X-Shooter spectra

Science.gov (United States)

Rudolf, N.; Günther, H. M.; Schneider, P. C.; Schmitt, J. H. M. M.

2016-01-01

Context. 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. Aims: 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. Methods: 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. Results: We remove telluric absorption from both continuum regions and emission lines without systematic residuals for most of the processable spectral range; however, our method increases the statistical errors. The errors of the corrected spectrum typically increase by 10% for S/N ~ 10 and by a factor of two for high-quality data (S/N ~ 100), I.e. the method is accurate on the percent level. Conclusions: Modelling telluric absorption can be an alternative to the observation of standard stars for removing telluric contamination. Based on observations collected at the European Southern Observatory, Paranal, Chile, 085.C-0764(A) and 60.A-9022(C).The tellrem package is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/585/A113

CASTHY, Statistical Model for Neutron Cross-Sections and Gamma-Ray Spectra

International Nuclear Information System (INIS)

Igarasi, Sin-iti; Fukahori, Tokio

1998-01-01

Description of program or function: CASTHY calculates neutron cross sections of total, shape elastic scattering and compound nucleus formation with the optical model, and compound elastic, inelastic and capture cross sections by the statistical model. The other cross sections, such as (n,2n), (n,p), (n,f) reactions are treated as cross sections of competing processes, and their sum is given through input data. Capture gamma-ray spectra can also be calculated. The branching ratio for primary transition can be treated in a particular way, if required

Analyzing asteroid reflectance spectra with numerical tools based on scattering simulations

Science.gov (United States)

Penttilä, Antti; Väisänen, Timo; Markkanen, Johannes; Martikainen, Julia; Gritsevich, Maria; Muinonen, Karri

2017-04-01

We are developing a set of numerical tools that can be used in analyzing the reflectance spectra of granular materials such as the regolith surface of atmosphereless Solar system objects. Our goal is to be able to explain, with realistic numerical scattering models, the spectral features arising when materials are intimately mixed together. We include the space-weathering -type effects in our simulations, i.e., mixing host mineral locally with small inclusions of another material in small proportions. Our motivation for this study comes from the present lack of such tools. The current common practice is to apply a semi-physical approximate model such as some variation of Hapke models [e.g., 1] or the Shkuratov model [2]. These models are expressed in a closed form so that they are relatively fast to apply. They are based on simplifications on the radiative transfer theory. The problem is that the validity of the model is not always guaranteed, and the derived physical properties related to particle scattering properties can be unrealistic [3]. We base our numerical tool into a chain of scattering simulations. Scattering properties of small inclusions inside an absorbing host matrix can be derived using exact methods solving the Maxwell equations of the system. The next step, scattering by a single regolith grain, is solved using a geometrical optics method accounting for surface reflections, internal absorption, and possibly the internal diffuse scattering. The third step involves the radiative transfer simulations of these regolith grains in a macroscopic planar element. The chain can be continued next with shadowing simulation over the target surface elements, and finally by integrating the bidirectional reflectance distribution function over the object's shape. Most of the tools in the proposed chain already exist, and one practical task for us is to tie these together into an easy-to-use toolchain that can be publicly distributed. We plan to open the

Electronic spectra from TDDFT and machine learning in chemical space

International Nuclear Information System (INIS)

Ramakrishnan, Raghunathan; Hartmann, Mia; Tapavicza, Enrico; Lilienfeld, O. Anatole von

2015-01-01

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities

Electronic spectra from TDDFT and machine learning in chemical space

Energy Technology Data Exchange (ETDEWEB)

Ramakrishnan, Raghunathan [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Hartmann, Mia; Tapavicza, Enrico, E-mail: Enrico.Tapavicza@csulb.edu [Department of Chemistry and Biochemistry, California State University, 1250 Bellflower Boulevard, Long Beach, California 90840 (United States); Lilienfeld, O. Anatole von, E-mail: anatole.vonlilienfeld@unibas.ch [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439 (United States)

2015-08-28

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

TheoSSA - Model WD Spectra on Demand: The Impact of Ne, Na, Mg, and Iron-group Elements on the Balmer Lines

Science.gov (United States)

Reindl, N.; Rauch, T.

2015-06-01

The registered German Astrophysical Virtual Observatory (GAVO) service TheoSSA provides easy access to synthetic stellar spectra. This GAVO database contains already ten thousands of these, which were calculated with different chemical compositions of the elements H to Ni. In addition to the database, it is possible to calculate individual spectra for hot, compact stars based on the Tübingen NLTE Model-Atmosphere Package (TMAP) via the TMAW service. The TMAW models were, in the pilot phase, restricted to the elements H, He, C, N, and O. Now, TMAW is extended to additionally consider opacities from Ne, Na, and Mg. Soon, TMAW will also be able to include the opacities from the so-called iron-group elements (Ca - Ni). We describe the improvements and show the impact of Ne, Na, Mg, and iron-group elements on the Balmer lines.

The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

International Nuclear Information System (INIS)

Groessle, Robin

2015-01-01

The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

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

Science.gov (United States)

2016-04-19

the Wave Model (WAM; Hasselmann t al., 1988 ), and Simulating Waves Nearshore ( SWAN ; Booij et al., 999...of the circle represents the maximum wind speed of the hurricane. The black lines in the vicinity of the hurricane track represent the aircraft...contour maps and black contour lines for the model spec- ra at the same location. Then, the model spectra energy exceeds RA pk are plotted as

INTRIGOSS: A new Library of High Resolution Synthetic Spectra

Science.gov (United States)

Franchini, Mariagrazia; Morossi, Carlo; Di Marcancantonio, Paolo; Chavez, Miguel; GES-Builders

2018-01-01

INTRIGOSS (INaf Trieste Grid Of Synthetic Spectra) is a new High Resolution (HiRes) synthetic spectral library designed for studying F, G, and K stars. The library is based on atmosphere models computed with specified individual element abundances via ATLAS12 code. Normalized SPectra (NSP) and surface Flux SPectra (FSP), in the 4800-5400 Å wavelength range, were computed by means of the SPECTRUM code. The synthetic spectra are computed with an atomic and bi-atomic molecular line list including "bona fide" Predicted Lines (PLs) built by tuning loggf to reproduce very high SNR Solar spectrum and the UVES-U580 spectra of five cool giants extracted from the Gaia-ESO survey (GES). The astrophysical gf-values were then assessed by using more than 2000 stars with homogenous and accurate atmosphere parameters and detailed chemical composition from GES. The validity and greater accuracy of INTRIGOSS NSPs and FSPs with respect to other available spectral libraries is discussed. INTRIGOSS will be available on the web and will be a valuable tool for both stellar atmospheric parameters and stellar population studies.

VACTIV-DELPHI graphical dialog based program for the analysis of gamma-ray spectra

International Nuclear Information System (INIS)

Zlokazov, V.B.

2002-01-01

The program VACTIV - Visual ACTIV - has been developed for the analysis of gamma-ray spectra and is a standard graphical dialog based Windows XX application, driven by a menu, mouse and keyboard. On the one hand, it is a conversion of an existing Fortran program ACTIV to the DELPHI-5 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 interaction. Since VACTIV is seemingly the first attempt of applying the newest programming languages and styles to systems of spectrum analysis, the goal of its creation was both getting a convenient and efficient technique for data processing, their methods and events. Now the program is widely used for the processing of gamma-ray spectra in experiments on activation analysis

A symmetry based study of positron annihilation spectra

International Nuclear Information System (INIS)

Adam, G.; Adam, S.; Inst. of Physics and Nuclear Engineering, Bucharest

1995-01-01

The authors describe a method for off-line analysis of spectra measured by two-dimensional angular correlation of annihilation radiation (2D-ACAR) positron spectroscopy. The method takes into account, at all its stages, two salient data features: the piecewise constant discretization of the 2D physical momentum distribution into square pixels, performed by the setup, and the occurrence of a characteristic 2D projected symmetry of the positron-electron pair momentum distribution. Several validating criteria are derived which secure significantly increased reliability of the output. The method is tested on 2D-ACAR spectra measured on (R)Ba 2 Cu 3 O 7-δ (R123; R = Y, Dy) single crystals. It resolves ridge Fermi surfaces (FS) up to 3rd Umklapp components on both kinds of R123 spectra. Moreover, on a c-axis-projected Y123 spectrum, measured at 300 K, it resolves a small but clear signature of the pillbox FS at the S point of the first Brillouin zone as well

Assisted Interpretation of Laser-Induced Fluorescence Spectra of Egg-Based Binding Media Using Total Emission Fluorescence Spectroscopy

International Nuclear Information System (INIS)

Anglos, D.; Nevin, A.

2006-01-01

Laser-induced fluorescence (LIF) spectroscopy can provide nondestructive, qualitative analysis of protein-based binding media found in artworks. Fluorescence emissions from proteins in egg yolk and egg white are due to auto fluorescent aromatic amino acids as well as other native and age-related fluorophores, but the potential of fluorescence spectroscopy for the differentiation between binding media is dependent on the choice of a suitable excitation wavelength and limited by problems in interpretation. However, a better understanding of emission spectra associated with LIF can be achieved following comparisons with total emission fluorescence spectra where a series of consecutive emission spectra are recorded over a specific range. Results using nanosecond UV laser sources for LIF of egg-based binding media are presented which are rationalised following comparisons with total emission spectra. Specifically, fluorescence is assigned to tryptophan and oxidation products of amino acids; in the case of egg yolk, fatty-acid polymerisation and age-related degradation products account for the formation of fluorophores.

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. © The Author(s) 2016.

Graphics based PC analysis of alpha spectra

International Nuclear Information System (INIS)

Chapman, T.C.

1991-01-01

New personal computer (PC) software performs interactive analysis of alpha spectra using EGA graphics. Spectra are collected with a commercial MCA board and analyzed using the software described here. The operator is required to approve each peak integration area before analysis proceeds. Sample analysis can use detector efficiencies or spike yields or both. Background corrections are made and upper limit values are calculated when specified. Nuclide identification uses a library of up to 64 nuclides with up to 8 alpha lines for each nuclide. Any one of 32 subset libraries can be used in an analysis. Analysis time is short and is limited by interaction with the operator, not by calculation time. Utilities include nuclide library editing, library subset editing, energy calibration, efficiency calibration, and background update

Heavy components coupling effect on building response spectra generation

International Nuclear Information System (INIS)

Liu, T.H.; Johnson, E.R.

1985-01-01

This study investigates the dynamic coupling effect on the floor response spectra between the heavy components and the Reactor Interior (R/I) building in a PWR. The following cases were studied: (I) simplified models of one and two lump mass models representing building and heavy components, and (II) actual plant building and heavy component models. Response spectra are developed at building nodes for all models, using time-history analysis methods. Comparisons of response spectra from various models are made to observe the coupling effects. In some cases, this study found that the coupling would reduce the response spectra values in certain frequency regions even if the coupling is not required according to the above criteria. (orig./HP)

Computer model for calculating gamma-ray pulse-height spectra for logging applications

International Nuclear Information System (INIS)

Evans, M.L.

1981-01-01

A generalized computer model has been devised to simulate the emission, transport, and detection of natural gamma radiation from various logging environments. The model yields high-resolution gamma-ray pulse-height spectra that can be used to correct both gross gamma and spectral gamma-ray logs. The technique can help provide corrections to airborne and surface radiometric survey logs for the effects of varying altitude, formation composition, and overburden. Applied to borehole logging, the model can yield estimates of the effects of varying borehole fluid and casing attenuations, as well as varying formation porosity and saturation

Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

Science.gov (United States)

Young, Mitchell. E.; Short, C. Ian

2017-02-01

We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

MODEL SPECTRA OF THE FIRST POTENTIALLY HABITABLE SUPER-EARTH-Gl581d

International Nuclear Information System (INIS)

Kaltenegger, Lisa; Segura, AntIgona; Mohanty, Subhanjoy

2011-01-01

Gl581d has a minimum mass of 7 M Earth and is the first detected potentially habitable rocky Super-Earth. Our models confirm that a habitable atmosphere can exist on Gl581d. We derive spectroscopic features for atmospheres assuming an Earth-like composition for this planet, from high-oxygen atmosphere analogous to Earth's to high-CO 2 atmospheres with and without biotic oxygen concentrations. We find that a minimum CO 2 partial pressure of about 7 bar, in an atmosphere with a total surface pressure of 7.6 bar, is needed to maintain a mean surface temperature above freezing on Gl581d. We model transmission and emergent synthetic spectra from 0.4 μm to 40 μm and show where indicators of biological activities in such a planet's atmosphere could be observed by future ground- and space-based telescopes. The model we present here only represents one possible nature-an Earth-like composition-of a planet like Gl581d in a wide parameter space. Future observations of atmospheric features can be used to examine if our concept of habitability and its dependence on the carbonate-silicate cycle is correct, and assess whether Gl581d is indeed a habitable Super-Earth.

Logic based feature detection on incore neutron spectra

International Nuclear Information System (INIS)

Bende-Farkas, S.; Kiss, S.; Racz, A.

1992-09-01

A methodology is proposed to investigate neutron spectra in such a way which is similar to human thinking. The goal was to save experts from tedious, mechanical tasks of browsing a large amount of signals in order to recognize changes in the underlying mechanisms. The general framework for detecting features of incore neutron spectra with a rulebased methodology is presented. As an example, the meaningful peaks in the APSDs are determined. This method is a part of a wider project to develop a noise diagnostic expert system. (R.P.) 6 refs.; 6 figs.; 1 tab

Late time optical spectra from the /sup 56/Ni model for Type I supernovae

Energy Technology Data Exchange (ETDEWEB)

Axelrod, T.S.

1980-07-01

The hypothesis that the optical luminosity of Type I supernovae results from the radioactive decay of /sup 56/Ni synthesized and ejected by the explosion has been investigated by numerical simulation of the optical spectrum resulting from a homologously expanding shell composed initially of pure /sup 56/Ni core. This model, which neglects the effects of material external to the /sup 56/Ni core, is expected to provide a reasonable representation of the supernova at late times when the star is nearly transparent to optical photons. The numerical simulation determines the temperature, ionization state, and non-LTE level populations which result from energy deposition by the radioactive decay products of /sup 56/Ni and /sup 56/Co. The optical spectrum includes the effects of both allowed and forbidden lines. The optical spectra resulting from the simulation are found to be sensitive to the mass and ejection velocity of the /sup 56/Ni shell. A range of these parameters has been found which results in good agreement with the observed spectra of SN1972e over a considerable range of time. In particular, evidence for the expected decaying abundance of /sup 56/Co has been found in the spectra of SN1972e. These results are used to assess the validity of the /sup 56/Ni model and set limits on the mass and explosion mechanism of the Type I progenitor. The possibilities for improvement of the numerical model are discussed and future atomic data requirements defined.

Development of generic floor response spectra for equipment qualification for seismic loads

International Nuclear Information System (INIS)

Curren, J.R.; Costantino, C.J.

1984-01-01

A generic floor response spectra has been developed for use in the qualification of electrical and mechanical equipment in operating nuclear power plants. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. The characteristics of 1000 floor response spectra were studied to determine the generic spectra. A procedure for its application to any operating plant has been established. The procedure uses as much or as little information that currently exists at the plant relating to the question of equipment qualification. A generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels

Development of generic floor response spectra for equipment qualification for seismic loads

International Nuclear Information System (INIS)

Curreri, J.R.; Costantino, C.J.

1984-10-01

A generic floor response spectra has been developed for use in the qualification of electrical and mechanical equipment in operating nuclear power plants. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. The characteristics of 1000 floor response spectra were studied to determine the generic spectra. A procedure for its application to any operating plant has been established. The procedure uses as much or as little information that currently exists at the plant relating to the question of equipment qualification. A generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels

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

Directory of Open Access Journals (Sweden)

K. Beier

1994-08-01

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.

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 NO_x 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.

Synthesis of audio spectra using a diffraction model.

Science.gov (United States)

Vijayakumar, V; Eswaran, C

2006-12-01

It is shown that the intensity variations of an audio signal in the frequency domain can be obtained by using a mathematical function containing a series of weighted complex Bessel functions. With proper choice of values for two parameters, this function can transform an input spectrum of discrete frequencies of unit intensity into the known spectra of different musical instruments. Specific examples of musical instruments are considered for evaluating the performance of this method. It is found that this function yields musical spectra with a good degree of accuracy.

A phenomenological biological dose model for proton therapy based on linear energy transfer spectra.

Science.gov (United States)

Rørvik, Eivind; Thörnqvist, Sara; Stokkevåg, Camilla H; Dahle, Tordis J; Fjaera, Lars Fredrik; Ytre-Hauge, Kristian S

2017-06-01

The relative biological effectiveness (RBE) of protons varies with the radiation quality, quantified by the linear energy transfer (LET). Most phenomenological models employ a linear dependency of the dose-averaged LET (LET d ) to calculate the biological dose. However, several experiments have indicated a possible non-linear trend. Our aim was to investigate if biological dose models including non-linear LET dependencies should be considered, by introducing a LET spectrum based dose model. The RBE-LET relationship was investigated by fitting of polynomials from 1st to 5th degree to a database of 85 data points from aerobic in vitro experiments. We included both unweighted and weighted regression, the latter taking into account experimental uncertainties. Statistical testing was performed to decide whether higher degree polynomials provided better fits to the data as compared to lower degrees. The newly developed models were compared to three published LET d based models for a simulated spread out Bragg peak (SOBP) scenario. The statistical analysis of the weighted regression analysis favored a non-linear RBE-LET relationship, with the quartic polynomial found to best represent the experimental data (P = 0.010). The results of the unweighted regression analysis were on the borderline of statistical significance for non-linear functions (P = 0.053), and with the current database a linear dependency could not be rejected. For the SOBP scenario, the weighted non-linear model estimated a similar mean RBE value (1.14) compared to the three established models (1.13-1.17). The unweighted model calculated a considerably higher RBE value (1.22). The analysis indicated that non-linear models could give a better representation of the RBE-LET relationship. However, this is not decisive, as inclusion of the experimental uncertainties in the regression analysis had a significant impact on the determination and ranking of the models. As differences between the models were

Optical spectra analysis for breast cancer diagnostics

Science.gov (United States)

Belkov, S. A.; Kochemasov, G. G.; Lyubynskaya, T. E.; Maslov, N. V.; Nuzhny, A. S.; da Silva, L. B.; Rubenchik, A.

2011-11-01

Minimally invasive probe and optical biopsy system based on optical spectra recording and analysis seem to be a promising tool for early diagnostics of breast cancer. Light scattering and absorption spectra are generated continuously as far as the needle-like probe with one emitting and several collecting optical fibers penetrates through the tissues toward to the suspicious area. That allows analyzing not only the state of local site, but also the structure of tissues along the needle trace. The suggested method has the advantages of automated on-line diagnosing and minimal tissue destruction and in parallel with the conventional diagnostic procedures provides the ground for decision-making. 165 medical trials were completed in Nizhny Novgorod Regional Oncology Centre, Russia. Independent diagnoses were the results of fine biopsy and histology. Application of wavelet expansion and clasterization techniques for spectra analysis revealed several main spectral types for malignant and benign tumors. Automatic classification algorithm demonstrated specificity ˜90% and sensitivity ˜91%. Large amount of information, fuzziness in criteria and data noisiness make neural networks to be an attractive analytic tool. The model based on three-layer perceptron was tested over the sample of 29 `cancer' and 29 `non-cancer' cases and demonstrated total separation.

Raman spectra of lignin model compounds

Science.gov (United States)

Umesh P. Agarwal; Richard S. Reiner; Ashok K. Pandey; Sally A. Ralph; Kolby C. Hirth; Rajai H. Atalla

2005-01-01

To fully exploit the value of Raman spectroscopy for analyzing lignins and lignin containing materials, a detailed understanding of lignins’ Raman spectra needs to be achieved. Although advances made thus far have led to significant growth in application of Raman techniques, further developments are needed to improve upon the existing knowledge. Considering that lignin...

ZnO nanorod based low turn-on voltage LEDs with wide electroluminescence spectra

International Nuclear Information System (INIS)

Jha, S.K.; Kutsay, O.; Bello, I.; Lee, S.T.

2013-01-01

Light emitting diodes (LEDs) based on arrays of n-type ZnO Nanorods were fabricated on p-GaN films using a hydrothermal method. The LEDs emit mainly in blue and UV range of the light. Their current–Voltage (I–V) characteristics typically show a low leakage current (7.2 μA) and a high rectification ratio (3 5 5). Devices operate at a low turn-on voltage of ∼4.5 V. Photoluminescence (PL) and electroluminescence (EL) measurements suggest low density of ZnO defects; however, in some aspects density of interfacial defects still might be considerable in the studied devices. The PL emission is deconvoluted to three peaks that are located at wavelengths of 361, 381, and 397 nm, while the wide EL spectra are deconvoluted to five peaks appearing at 368, 385, 427, 474, and 515 nm. Near-band-edge (NBE) emission of p-GaN and n-ZnO was observed in both the PL and EL spectra. Deconvoluted EL spectra consist of a very wide green band with the peak at 515 nm and extending up to 650 nm (red), and a rarely reported EL emission at 474 nm. Origin of these emissions is discussed, herein. The electrical characteristics together with EL characteristics indicate potential to develop and study p-GaN/n-ZnO nanorod LEDs for white emitting applications. - Highlights: ► A low turn-on voltage (4–4.5 V) and low threshold (5 V) electroluminescence from ZnO/GaN heterostructure. ► A wide spectrum EL emission (360–700 nm) suitable for white LED application. ► EL spectra consist of a rarely reported emission band with peak at 474 nm. ► Low-temperature and solution based fabrication, which is scalable and of low cost.

Earthquake magnitudes based on Coda-Derived Moment-Rate Spectra in Taiwan

Science.gov (United States)

Tu, F.; Gung, Y.; Yoo, S.; Rhie, J.

2010-12-01

We use the coda-derived moment-rate spectra method to estimate earthquake magnitudes in Taiwan. We extract coda-envelope at several frequency bands ranging from 0.03 to 8.0 hz using the horizontal component of broad-band waveform data recorded by BATS (Broadband Array in Taiwan for Siemology). We derived synthetic coda-envelope using various empirical frequency-dependent corrections mainly based upon Mayeda et al. (2003), which may account for all propagation, site and S-to-coda transfer function effects. After proper calibration and distance-corrections, the dimensionless coda amplitudes are used to determine the earthquake magnitude and source spectra. Selected events with magnitudes between 4 and 6 that occurred in 2009 are used to derive the empirical corrections and calibrations. We present detailed results of each procedure. Moreover, with the empirical corrections, we apply this measurement to an expanded data set and compare the derived coda-magnitude with other magnitude scales derived from conventional methods.

Monte Carlo simulation of x-ray spectra in mammography

Energy Technology Data Exchange (ETDEWEB)

Ng, K.P. [Department of Optometry and Radiography, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China). E-mail: benngkp at netvigator.com; Kwok, C.S.; Ng, K.P.; Tang, F.H. [Department of Optometry and Radiography, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China)

2000-05-01

A model for generating x-ray spectra in mammography is presented. This model used the ITS version 3 Monte Carlo code for simulating the radiation transport. Various target/filter combinations such as tungsten/aluminium, molybdenum/molybdenum, molybdenum/rhodium and rhodium/rhodium were used in the simulation. Both bremsstrahlung and characteristic x-ray production were included in the model. The simulated x-ray emission spectra were compared with two sets of spectra, those of Boone et al (1997 Med. Phys. 24 1863-74) and IPEM report 78. The {chi}{sup 2} test was used for the overall goodness of fit of the spectral data. There is good agreement between the simulated x-ray spectra and the comparison spectra as the test yielded a probability value of nearly 1. When the transmitted x-ray spectra for specific target/filter combinations were generated and compared with a measured molybdenum/rhodium spectrum and spectra generated in IPEM report 78, close agreement is also observed. This was demonstrated by the probability value for the {chi}{sup 2} test being almost 1 for all the cases. However, minor differences between the simulated spectra and the 'standard' ones are observed. (author)

Monte Carlo simulation of x-ray spectra in mammography

International Nuclear Information System (INIS)

Ng, K.P.

2000-01-01

A model for generating x-ray spectra in mammography is presented. This model used the ITS version 3 Monte Carlo code for simulating the radiation transport. Various target/filter combinations such as tungsten/aluminium, molybdenum/molybdenum, molybdenum/rhodium and rhodium/rhodium were used in the simulation. Both bremsstrahlung and characteristic x-ray production were included in the model. The simulated x-ray emission spectra were compared with two sets of spectra, those of Boone et al (1997 Med. Phys. 24 1863-74) and IPEM report 78. The χ 2 test was used for the overall goodness of fit of the spectral data. There is good agreement between the simulated x-ray spectra and the comparison spectra as the test yielded a probability value of nearly 1. When the transmitted x-ray spectra for specific target/filter combinations were generated and compared with a measured molybdenum/rhodium spectrum and spectra generated in IPEM report 78, close agreement is also observed. This was demonstrated by the probability value for the χ 2 test being almost 1 for all the cases. However, minor differences between the simulated spectra and the 'standard' ones are observed. (author)

Nonlinear permittivity spectra of supercooled ionic liquids: Observation of a "hump" in the third-order permittivity spectra and comparison to double-well potential models.

Science.gov (United States)

Patro, L N; Burghaus, O; Roling, B

2017-04-21

We have measured the third-order permittivity spectra ε 3 3 of a monocationic and of a dicationic liquid close to the glass transition temperature by applying ac electric fields with large amplitudes up to 180 kV/cm. A peak ("hump") in the modulus of ε 3 3 is observed for a mono-cationic liquid after subtraction of the dc contribution from the imaginary part of ε 3 3 . We show that the origin of this experimental "hump" is a peak in the imaginary part of ε 3 3 , with the peak height strongly increasing with decreasing temperature. Overall, the spectral shape of the third-order permittivity of both ionic liquids is similar to the predictions of a symmetric double well potential model, although this model does not predict a "hump" in the modulus. In contrast, an asymmetric double well potential model predicts a "hump," but the spectral shape of both the real and imaginary part of ε 3 3 deviates significantly from the experimental spectra. These results show that not only the modulus of ε 3 3 but also its phase is an important quantity when comparing experimental results with theoretical predictions.

Interpretation of the Near-IR Spectra of the Kuiper Belt Object

Science.gov (United States)

Eluszkiewicz, Janusz; Cady-Pereira, Karen; Brown, Michael E.; Stansberry, John A.

2007-01-01

Visible and near-IR observations of the Kuiper Belt Object (136472) 2005 FY(9) have indicated the presence of unusually long (1 cm or more) optical path lengths in a layer of methane ice. Using microphysical and radiative transfer modeling, we show that even at the frigid temperatures in the outer reaches of the solar system, a slab of low porosity methane ice can indeed form by pressureless sintering of micron-sized grains, and it can qualitatively reproduce the salient features of the measured spectra. A good semiquantitative match with the near-IR spectra can be obtained with a realistic slab model, provided the spectra are scaled to a visible albedo of 0.6, at the low end of the values currently estimated from Spitzer thermal measurements. Consistent with previous modeling studies, matching spectra scaled to higher albedos requires the incorporation of strong backscattering effects. The albedo may become better constrained through an iterative application of the slab model to the analysis of the thermal measurements from Spitzer and the visible/near-IR reflectance spectra. The slab interpretation offers two falsifiable predictions (1) Absence of an opposition surge, which is commonly attributed to the fluffiness of the optical surface. This prediction is best testable with a spacecraft, as Earth-based observations at true opposition will not be possible until early next century. (2) Unlikelihood of the simultaneous occurrence of very long spectroscopic path lengths in both methane and nitrogen ice on the surface of any Kuiper Belt Object, as the more volatile nitrogen would hinder densification in methane ice.

Displacement cross sections and PKA spectra: tables and applications

International Nuclear Information System (INIS)

Doran, D.G.; Graves, N.J.

1976-12-01

Damage energy cross sections to 20 MeV are given for aluminum, vanadium, chromium, iron, nickel, copper, zirconium, niobium, molybdenum, tantalum, tungsten, lead, and 18Cr10Ni stainless steel. They are based on ENDF/B-IV nuclear data and the Lindhard energy partition model. Primary knockon atom (PKA) spectra are given for aluminum, iron, niobium, tantalum, and lead for neutron energies up to 15 MeV at approximately one-quarter lethargy intervals. The contributions of various reactions to both the displacement cross sections (taken to be proportional to the damage energy cross sections) and the PKA spectra are presented graphically. Spectral-averaged values of the displacement cross sections are given for several spectra, including approximate maps for the Experimental Breeder Reactor-II (EBR-II) and several positions in the Fast Test Reactor (FTR). Flux values are included to permit estimation of displacement rates. Graphs show integral PKA spectra for the five metals listed above for neutron spectra corresponding to locations in the EBR-II, the High Flux Isotope Reactor (HFIR), and a conceptual fusion reactor (UWMAK-I). Detailed calculations are given only for cases not previously documented. Uncertainty estimates are included

Evaluation of the spectra of baryons containing two heavy quarks in a bag model

International Nuclear Information System (INIS)

He Daheng; Qian Ke; Ding Yibing; Li Xueqian; Shen Pengnian

2004-01-01

In this work, we evaluate the mass spectra of baryons which consist of two heavy quarks and one light quark in the MIT bag model. The two heavy quarks constitute a heavy scalar or axial-vector diquark. Concretely, we calculate the spectra of vertical bar q(QQ ' )> 1/2 and vertical bar q(QQ ' )> 3/2 where Q and Q ' stand for b and/or c quarks. Especially, for vertical bar q(bc)> 1/2 there can be a mixing between vertical bar q(bc) 0 > 1/2 and vertical bar q(bc) 1 > 1/2 where the subscripts 0 and 1 refer to the spin state of the diquark (bc), the mixing is not calculable in the framework of quantum mechanics as the potential model is employed, but can be evaluated by the quantum field theory. Our numerical results indicate that the mixing is sizable

Transverse momentum spectra of the produced hadrons at SPS

Indian Academy of Sciences (India)

2014-04-30

Apr 30, 2014 ... 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 ...

A fast and flexible reactor physics model for simulating neutron spectra and depletion in fast reactors - 202

International Nuclear Information System (INIS)

Recktenwald, G.D.; Bronk, L.A.; Deinert, M.R.

2010-01-01

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. (authors)

Regression-based model of skin diffuse reflectance for skin color analysis

Science.gov (United States)

Tsumura, Norimichi; Kawazoe, Daisuke; Nakaguchi, Toshiya; Ojima, Nobutoshi; Miyake, Yoichi

2008-11-01

A simple regression-based model of skin diffuse reflectance is developed based on reflectance samples calculated by Monte Carlo simulation of light transport in a two-layered skin model. This reflectance model includes the values of spectral reflectance in the visible spectra for Japanese women. The modified Lambert Beer law holds in the proposed model with a modified mean free path length in non-linear density space. The averaged RMS and maximum errors of the proposed model were 1.1 and 3.1%, respectively, in the above range.

Quantum-Gravitational Effects on Primordial Power Spectra in Slow-Roll Inflationary Models

Directory of Open Access Journals (Sweden)

David Brizuela

2018-01-01

Full Text Available We review the computation of the power spectra of inflationary gauge-invariant perturbations in the context of canonical quantum gravity for generic slow-roll models. A semiclassical approximation, based on an expansion in inverse powers of the Planck mass, is applied to the complete Wheeler–DeWitt equation describing a perturbed inflationary universe. This expansion leads to a hierarchy of equations at consecutive orders of the approximation and allows us to write down a corrected Schrödinger equation that encodes information about quantum-gravitational effects. The analytical dependence of the correction to the power spectrum on the wavenumber is obtained. Nonetheless, some numerical work is needed in order to obtain its precise value. Finally, it is shown that the correction turns out to be positive, which leads to an enhancement of the power spectrum especially prominent for large scales. We will also discuss whether this correction leads to a measurable effect in the cosmic microwave background anisotropies.

Angular Spectra of Polarized Galactic Foregrounds

OpenAIRE

Cho, Jung; Lazarian, A.

2003-01-01

It is believed that magnetic field lines are twisted and bend by turbulent motions in the Galaxy. Therefore, both Galactic synchrotron emission and thermal emission from dust reflects statistics of Galactic turbulence. Our simple model of Galactic turbulence, motivated by results of our simulations, predicts that Galactic disk and halo exhibit different angular power spectra. We show that observed angular spectra of synchrotron emission are compatible with our model. We also show that our mod...

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...

BATMAN--an R package for the automated quantification of metabolites from nuclear magnetic resonance spectra using a Bayesian model.

Science.gov (United States)

Hao, Jie; Astle, William; De Iorio, Maria; Ebbels, Timothy M D

2012-08-01

Nuclear Magnetic Resonance (NMR) spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolites involve either an expert manual peak fitting or extra pre-processing steps, such as peak alignment and binning. Peak fitting is very time consuming and is subject to human error. Conversely, alignment and binning can introduce artefacts and limit immediate biological interpretation of models. We present the Bayesian automated metabolite analyser for NMR spectra (BATMAN), an R package that deconvolutes peaks from one-dimensional NMR spectra, automatically assigns them to specific metabolites from a target list and obtains concentration estimates. The Bayesian model incorporates information on characteristic peak patterns of metabolites and is able to account for shifts in the position of peaks commonly seen in NMR spectra of biological samples. It applies a Markov chain Monte Carlo algorithm to sample from a joint posterior distribution of the model parameters and obtains concentration estimates with reduced error compared with conventional numerical integration and comparable to manual deconvolution by experienced spectroscopists. http://www1.imperial.ac.uk/medicine/people/t.ebbels/ t.ebbels@imperial.ac.uk.

Live face detection based on the analysis of Fourier spectra

Science.gov (United States)

Li, Jiangwei; Wang, Yunhong; Tan, Tieniu; Jain, Anil K.

2004-08-01

Biometrics is a rapidly developing technology that is to identify a person based on his or her physiological or behavioral characteristics. To ensure the correction of authentication, the biometric system must be able to detect and reject the use of a copy of a biometric instead of the live biometric. This function is usually termed "liveness detection". This paper describes a new method for live face detection. Using structure and movement information of live face, an effective live face detection algorithm is presented. Compared to existing approaches, which concentrate on the measurement of 3D depth information, this method is based on the analysis of Fourier spectra of a single face image or face image sequences. Experimental results show that the proposed method has an encouraging performance.

GEANT4 hadronic cascade models analysis of proton and charged pion transverse momentum spectra from p plus Cu and Pb collisions at 3, 8, and 15 GeV/c

CERN Document Server

Abdel-Waged, Khaled; Uzhinskii, V V

2011-01-01

We describe how various hadronic cascade models, which are implemented in the GEANT4 toolkit, describe proton and charged pion transverse momentum spectra from p + Cu and Pb collisions at 3, 8, and 15 GeV/c, recently measured in the hadron production (HARP) experiment at CERN. The Binary, ultrarelativistic quantum molecular dynamics (UrQMD) and modified FRITIOF (FTF) hadronic cascade models are chosen for investigation. The first two models are based on limited (Binary) and branched (UrQMD) binary scattering between cascade particles which can be either a baryon or meson, in the three-dimensional space of the nucleus, while the latter (FTF) considers collective interactions between nucleons only, on the plane of impact parameter. It is found that the slow (p(T) 0.3 GeV/c) proton spectra are not strongly affected by the differences between the FTF and UrQMD models. It is also shown that the UrQMD and FTF combined with Binary (FTFB) models could reproduce both proton and charged pion spectra from p + Cu and Pb...

Theoretical modelling of actinide spectra in solution

International Nuclear Information System (INIS)

Danilo, Cecile

2009-01-01

The framework of this PhD is the interpretation of Nuclear Magnetic Relaxation Dispersion experiments performed on solvated U"4"+, NpO_2"+ and PuO_2"2"+, which all have a f"2 configuration. Unexpectedly the two actinyl ions have a much higher relaxivity than U"4"+,. One possible explanation is that the electronic relaxation rate is faster for Uranium(IV) than for the actinyl ions. We address this problem by exploring the electronic spectrum of the three compounds in gas phase and in solution with a two-step SOCI (Spin-Orbit Configuration-Interaction) method. The influence of electron correlation (treated in the first step) and spin-orbit relaxation effects (considered in the second step) has been discussed thoroughly. Solvent effects have been investigated as well. Another issue that has been questioned is the accuracy of Density Functional Theory for the study of actinide species. This matter has been discussed by comparing its performance to wave-function based correlated methods. The chemical problem chosen was the water exchange in [UO_2"2"+ (H_2O)_5]. We looked at the associative and at the dissociative mechanisms using a model with one additional water in the second hydration sphere. The last part of the thesis dealt with the spectroscopy of coordinated Uranyl(V). Absorption spectrum of Uranyl(V) with various ligands has been recorded. The first sharp absorption bands in the Near-Infrared region were assigned to the Uranium centered 5f-5f transitions, but uncertainties remained for the assignment of transitions observed in the Visible region. We computed the spectra of naked UO_2"+ and [UO_2(CO_3)_3]"5"- to elucidate the spectral changes induced by the carbonate ligands. (author) [fr

Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface

Science.gov (United States)

Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

2006-06-01

Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

Statistical properties of Fermi GBM GRBs' spectra

Science.gov (United States)

Rácz, István I.; Balázs, Lajos G.; Horvath, Istvan; Tóth, L. Viktor; Bagoly, Zsolt

2018-03-01

Statistical studies of gamma-ray burst (GRB) spectra may result in important information on the physics of GRBs. The Fermi GBM catalogue contains GRB parameters (peak energy, spectral indices, and intensity) estimated fitting the gamma-ray spectral energy distribution of the total emission (fluence, flnc), and during the time of the peak flux (pflx). Using contingency tables, we studied the relationship of the models best-fitting pflx and flnc time intervals. Our analysis revealed an ordering of the spectra into a power law - Comptonized - smoothly broken power law - Band series. This result was further supported by a correspondence analysis of the pflx and flnc spectra categorical variables. We performed a linear discriminant analysis (LDA) to find a relationship between categorical (spectral) and model independent physical data. LDA resulted in highly significant physical differences among the spectral types, that is more pronounced in the case of the pflx spectra, than for the flnc spectra. We interpreted this difference as caused by the temporal variation of the spectrum during the outburst. This spectral variability is confirmed by the differences in the low-energy spectral index and peak energy, between the pflx and flnc spectra. We found that the synchrotron radiation is significant in GBM spectra. The mean low-energy spectral index is close to the canonical value of α = -2/3 during the peak flux. However, α is ˜ -0.9 for the spectra of the fluences. We interpret this difference as showing that the effect of cooling is important only for the fluence spectra.

MODESTY, Statistical Reaction Cross-Sections and Particle Spectra in Decay Chain

International Nuclear Information System (INIS)

Mattes, W.

1977-01-01

1 - Nature of the physical problem solved: Code MODESTY calculates all energetically possible reaction cross sections and particle spectra within a nuclear decay chain. 2 - Method of solution: It is based on the statistical nuclear model following the method of Uhl (reference 1) where the optical model is used in the calculation of partial widths and the Blatt-Weisskopf single particle model for gamma rays

A Physically-Based Equivalent Circuit Model for the Impedance of a LiFePO₄/Graphite 26650 Cylindrical Cell

DEFF Research Database (Denmark)

Scipioni, Roberto; Jørgensen, Peter Stanley; Graves, Christopher R.

2017-01-01

In this work an Equivalent Circuit Model (ECM) is developed and used to model impedance spectra measured on a commercial 26650 LiFePO4/Graphite cylindrical cell. The ECM is based on measurements and modeling of impedance spectra recorded separately on cathode (LiFePO4) and anode (Graphite) samples...

Modification of Optical Properties of Seawater Exposed to Oil Contaminants Based on Excitation-Emission Spectra

Science.gov (United States)

Baszanowska, E.; Otremba, Z.

2015-10-01

The optical behaviour of seawater exposed to a residual amount of oil pollution is presented and a comparison of the fluorescence spectra of oil dissolved in both n-hexane and seawater is discussed based on excitation-emission spectra. Crude oil extracted from the southern part of the Baltic Sea was used to characterise petroleum properties after contact with seawater. The wavelength-independent fluorescence maximum for natural seawater and seawater artificially polluted with oil were determined. Moreover, the specific excitation-emission peaks for natural seawater and polluted water were analysed to identify the natural organic matter composition. It was found that fluorescence spectra identification is a promising method to detect even an extremely low concentration of petroleum residues directly in the seawater. In addition, alien substances disturbing the fluorescence signatures of natural organic substances in a marine environment is also discussed.

Experimental and Monte Carlo simulated spectra of a liquid-metal-jet x-ray source

International Nuclear Information System (INIS)

Marziani, M.; Gambaccini, M.; Di Domenico, G.; Taibi, A.; Cardarelli, P.

2014-01-01

A prototype x-ray system based on a liquid-metal-jet anode was evaluated within the framework of the LABSYNC project. The generated spectrum was measured using a CZT-based spectrometer and was compared with spectra simulated by three Monte Carlo codes: MCNPX, PENELOPE and EGS5. Notable differences in the simulated spectra were found. These are mainly attributable to differences in the models adopted for the electron-impact ionization cross section. The simulation that more closely reproduces the experimentally measured spectrum was provided by PENELOPE. - Highlights: • The x-ray spectrum of a liquid-jet x-ray anode was measured with a CZT spectrometer. • Results were compared with Monte Carlo simulations using MCNPX, PENELOPE, EGS5. • Notable differences were found among the Monte Carlo simulated spectra. • The key role was played by the electron-impact ionization cross-section model used. • The experimentally measured spectrum was closely reproduced by the PENELOPE code

On a comprehensive evaluation of Moessbauer hyperfine spectra measured on different types of magnetic nanoparticles

International Nuclear Information System (INIS)

Kraken, Mathias

2014-01-01

Magnetic nanoparticles (MNPs) nowadays have a wide variety of applications that are mostly based on the fact that MNPs below a critical size consist of only a single magnetic domain. The big magnetic moments of these MNPs may fluctuate, driven by thermal excitations and controlled by magnetic anisotropies and interparticle interactions. Successful applications go along with a good control of the properties of the MNPs, which requires detailed knowledge about the preparation process and a proper characterization. These are the main topics this thesis deals with. First, the characterization of the MNPs using Moessbauer spectroscopy is discussed. Despite it is a standard method in research on iron-based MNPs, most publications only present a qualitative discussion of measurements, since available analysis models for dynamic hyperfine spectra are not capable of a satisfying description. Here, a modified version of an established model is presented, which proved to be applicable to the majority of hyperfine spectra and allows deriving detailed microscopic information about magnetic fluctuations on nanoscale. This model is succesfully used, to study the preparation of MNPs with the so-called non-aqueous sol-gel method (a cooperation with the Institut fuer Partikeltechnik, Technische Universitaet Braunschweig). In the last part of the thesis, a model is developed that describes the Moessbauer spectra of magnetically fluctuating iron clusters in different non-magnetic metallic matrices (silver and ytterbium). This part is based on a cooperation with the Centro Brasileiro de Pesquisas Fisicas, Rio de Janeiro, Brasil. The results of this thesis present possibilities for a detailed quantitative analysis of the magnetic dynamics derived from Moessbauer spectra measured on iron-based MNPs and nanoscale clusters.

Comparison of several chemometric methods of libraries and classifiers for the analysis of expired drugs based on Raman spectra.

Science.gov (United States)

Gao, Qun; Liu, Yan; Li, Hao; Chen, Hui; Chai, Yifeng; Lu, Feng

2014-06-01

Some expired drugs are difficult to detect by conventional means. If they are repackaged and sold back into market, they will constitute a new public health challenge. For the detection of repackaged expired drugs within specification, paracetamol tablet from a manufacturer was used as a model drug in this study for comparison of Raman spectra-based library verification and classification methods. Raman spectra of different batches of paracetamol tablets were collected and a library including standard spectra of unexpired batches of tablets was established. The Raman spectrum of each sample was identified by cosine and correlation with the standard spectrum. The average HQI of the suspicious samples and the standard spectrum were calculated. The optimum threshold values were 0.997 and 0.998 respectively as a result of ROC and four evaluations, for which the accuracy was up to 97%. Three supervised classifiers, PLS-DA, SVM and k-NN, were chosen to establish two-class classification models and compared subsequently. They were used to establish a classification of expired batches and an unexpired batch, and predict the suspect samples. The average accuracy was 90.12%, 96.80% and 89.37% respectively. Different pre-processing techniques were tried to find that first derivative was optimal for methods of libraries and max-min normalization was optimal for that of classifiers. The results obtained from these studies indicated both libraries and classifier methods could detect the expired drugs effectively, and they should be used complementarily in the fast-screening. Copyright © 2014 Elsevier B.V. All rights reserved.

Can blueshifted Agn spectra explain B L Lac objects

International Nuclear Information System (INIS)

Basu, D.

2009-01-01

B L Lac spectra are almost completely devoid of any emission line, and absorption features are often present based on which redshifts are estimated. Several models have been proposed to explain the spectra, including the unification scheme currently most popular among astronomers. However, there appear to be ambiguities, uncertainties and contradictory results in this model, and many questions remain unanswered. Also, it involves the process of artificially enhancing the continuum to be concentrated to a high level, by the relativistically beaming jet action, in order to submerge the emission lines, partly or completely, to make them appear weak or invisible. Additionally, the sample based on which B L Lac objects have been included in the unification scheme is rather small to be statistically viable. In this context, we present an alternative and much simpler interpretation of the observed spectra of B L Lac objects, both emission and absorption, as blueshifted lines in Agn. Original spectra of fifty six objects available in the current literature are re-analyzed. Nine of these show only a single weak emission line and no absorption feature, while thirty five exhibit no emission feature but several absorption lines, and another twelve show more than one emission line and, in some cases, several absorption lines. It is demonstrated that emission lines in most B L Lac objects are blueshifted out of the visible region, and, hence, not seen at all. Emission lines, when seen, and absorption lines, are blueshifted and are identified with search lines of longer wavelengths that are naturally weak. Blue shifts, in emission and absorption features, are determined for all objects. Various considerations lead to the conclusion that the blue shift interpretation of B L Lac spectra is superior to and more important than the redshift interpretation. A possible explanation of observed blue shifts is presented in the scenario of the ejection process, a well-recognized mechanism

Analysis of Isp-42, panda test with the spectra code

International Nuclear Information System (INIS)

Stempniewicz, M.M.

2001-01-01

International Standard Problems (ISP) are organized in order to assess the ability of computer codes to predict the outcome of accidents in Nuclear Power Plants. The ISP-42 test was performed at Paul Scherrer Institute in 1998, as a sequence of six phases, Phase A through F Blind and open calculations of ISP-42 were performed with the computer code SPECTRA for each of the six phases. SPECTRA is a general tool for thermal-hydraulic analyses. Results of blind calculations are in good agreement with experiment. For open calculations several modifications were made in the model. These were mainly corrections of some input errors made in the model used for blind analysis. Some small improvements to the nodalization were made. Results of open calculations are generally closer to the experiment than the blind results. For phase D the containment pressure prediction was somewhat worse in the open calculation. Based on comparisons of blind and open results with experiment several conclusions may be drawn: - use of long ID structures, in contact with pool and atmosphere should be avoided, - PCC units are better represented with larger amount of Control Volumes, - two parallel junctions should be used to represent large openings between vessels, like drywell air line, etc., - careful verification of input decks is needed, - stratification models in SPECTRA are useful for cases with light gas injection; for complex cases a complementary SPECTRA-CFD analysis may be performed. (author)

Vibration and acoustic frequency spectra for industrial process modeling using selective fusion multi-condition samples and multi-source features

Science.gov (United States)

Tang, Jian; Qiao, Junfei; Wu, ZhiWei; Chai, Tianyou; Zhang, Jian; Yu, Wen

2018-01-01

Frequency spectral data of mechanical vibration and acoustic signals relate to difficult-to-measure production quality and quantity parameters of complex industrial processes. A selective ensemble (SEN) algorithm can be used to build a soft sensor model of these process parameters by fusing valued information selectively from different perspectives. However, a combination of several optimized ensemble sub-models with SEN cannot guarantee the best prediction model. In this study, we use several techniques to construct mechanical vibration and acoustic frequency spectra of a data-driven industrial process parameter model based on selective fusion multi-condition samples and multi-source features. Multi-layer SEN (MLSEN) strategy is used to simulate the domain expert cognitive process. Genetic algorithm and kernel partial least squares are used to construct the inside-layer SEN sub-model based on each mechanical vibration and acoustic frequency spectral feature subset. Branch-and-bound and adaptive weighted fusion algorithms are integrated to select and combine outputs of the inside-layer SEN sub-models. Then, the outside-layer SEN is constructed. Thus, "sub-sampling training examples"-based and "manipulating input features"-based ensemble construction methods are integrated, thereby realizing the selective information fusion process based on multi-condition history samples and multi-source input features. This novel approach is applied to a laboratory-scale ball mill grinding process. A comparison with other methods indicates that the proposed MLSEN approach effectively models mechanical vibration and acoustic signals.

Quantitative interpretations of Visible-NIR reflectance spectra of blood.

Science.gov (United States)

Serebrennikova, Yulia M; Smith, Jennifer M; Huffman, Debra E; Leparc, German F; García-Rubio, Luis H

2008-10-27

This paper illustrates the implementation of a new theoretical model for rapid quantitative analysis of the Vis-NIR diffuse reflectance spectra of blood cultures. This new model is based on the photon diffusion theory and Mie scattering theory that have been formulated to account for multiple scattering populations and absorptive components. This study stresses the significance of the thorough solution of the scattering and absorption problem in order to accurately resolve for optically relevant parameters of blood culture components. With advantages of being calibration-free and computationally fast, the new model has two basic requirements. First, wavelength-dependent refractive indices of the basic chemical constituents of blood culture components are needed. Second, multi-wavelength measurements or at least the measurements of characteristic wavelengths equal to the degrees of freedom, i.e. number of optically relevant parameters, of blood culture system are required. The blood culture analysis model was tested with a large number of diffuse reflectance spectra of blood culture samples characterized by an extensive range of the relevant parameters.

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.

pDeep: Predicting MS/MS Spectra of Peptides with Deep Learning.

Science.gov (United States)

Zhou, Xie-Xuan; Zeng, Wen-Feng; Chi, Hao; Luo, Chunjie; Liu, Chao; Zhan, Jianfeng; He, Si-Min; Zhang, Zhifei

2017-12-05

In tandem mass spectrometry (MS/MS)-based proteomics, search engines rely on comparison between an experimental MS/MS spectrum and the theoretical spectra of the candidate peptides. Hence, accurate prediction of the theoretical spectra of peptides appears to be particularly important. Here, we present pDeep, a deep neural network-based model for the spectrum prediction of peptides. Using the bidirectional long short-term memory (BiLSTM), pDeep can predict higher-energy collisional dissociation, electron-transfer dissociation, and electron-transfer and higher-energy collision dissociation MS/MS spectra of peptides with >0.9 median Pearson correlation coefficients. Further, we showed that intermediate layer of the neural network could reveal physicochemical properties of amino acids, for example the similarities of fragmentation behaviors between amino acids. We also showed the potential of pDeep to distinguish extremely similar peptides (peptides that contain isobaric amino acids, for example, GG = N, AG = Q, or even I = L), which were very difficult to distinguish using traditional search engines.

Structure of the two-dimensional relaxation spectra seen within the eigenmode perturbation theory and the two-site exchange model.

Science.gov (United States)

Bytchenkoff, Dimitri; Rodts, Stéphane

2011-01-01

The form of the two-dimensional (2D) NMR-relaxation spectra--which allow to study interstitial fluid dynamics in diffusive systems by correlating spin-lattice (T(1)) and spin-spin (T(2)) relaxation times--has given rise to numerous conjectures. Herein we find analytically a number of fundamental structural properties of the spectra: within the eigen-modes formalism, we establish relationships between the signs and intensities of the diagonal and cross-peaks in spectra obtained by various 1 and 2D NMR-relaxation techniques, reveal symmetries of the spectra and uncover interdependence between them. We investigate more specifically a practically important case of porous system that has sets of T(1)- and T(2)-eigenmodes and eigentimes similar to each other by applying the perturbation theory. Furthermore we provide a comparative analysis of the application of the, mathematically more rigorous, eigen-modes formalism and the, rather more phenomenological, first-order two-site exchange model to diffusive systems. Finally we put the results that we could formulate analytically to the test by comparing them with computer-simulations for 2D porous model systems. The structural properties, in general, are to provide useful clues for assignment and analysis of relaxation spectra. The most striking of them--the presence of negative peaks--underlines an urgent need for improvement of the current 2D Inverse Laplace Transform (ILT) algorithm used for calculation of relaxation spectra from NMR raw data. Copyright © 2010 Elsevier Inc. All rights reserved.

[Analysis of the stability and adaptability of near infrared spectra qualitative analysis model].

Science.gov (United States)

Cao, Wu; Li, Wei-jun; Wang, Ping; Zhang, Li-ping

2014-06-01

The stability and adaptability of model of near infrared spectra qualitative analysis were studied. Method of separate modeling can significantly improve the stability and adaptability of model; but its ability of improving adaptability of model is limited. Method of joint modeling can not only improve the adaptability of the model, but also the stability of model, at the same time, compared to separate modeling, the method can shorten the modeling time, reduce the modeling workload; extend the term of validity of model, and improve the modeling efficiency. The experiment of model adaptability shows that, the correct recognition rate of separate modeling method is relatively low, which can not meet the requirements of application, and joint modeling method can reach the correct recognition rate of 90%, and significantly enhances the recognition effect. The experiment of model stability shows that, the identification results of model by joint modeling are better than the model by separate modeling, and has good application value.

A QUANTUM BAND MODEL OF THE ν3 FUNDAMENTAL OF METHANOL (CH3OH) AND ITS APPLICATION TO FLUORESCENCE SPECTRA OF COMETS

International Nuclear Information System (INIS)

Villanueva, G. L.; DiSanti, M. A.; Mumma, M. J.; Xu, L.-H.

2012-01-01

Methanol (CH 3 OH) 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 ν 3 fundamental band of methanol at 2844 cm –1 (3.52 μm) 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 CH 3 OH 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 ν 3 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.

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

Intelligent evaluation of color sensory quality of black tea by visible-near infrared spectroscopy technology: A comparison of spectra and color data information

Science.gov (United States)

Ouyang, Qin; Liu, Yan; Chen, Quansheng; Zhang, Zhengzhu; Zhao, Jiewen; Guo, Zhiming; Gu, Hang

2017-06-01

Instrumental test of black tea samples instead of human panel test is attracting massive attention recently. This study focused on an investigation of the feasibility for estimation of the color sensory quality of black tea samples using the VIS-NIR spectroscopy technique, comparing the performances of models based on the spectra and color information. In model calibration, the variables were first selected by genetic algorithm (GA); then the nonlinear back propagation-artificial neural network (BPANN) models were established based on the optimal variables. In comparison with the other models, GA-BPANN models from spectra data information showed the best performance, with the correlation coefficient of 0.8935, and the root mean square error of 0.392 in the prediction set. In addition, models based on the spectra information provided better performance than that based on the color parameters. Therefore, the VIS-NIR spectroscopy technique is a promising tool for rapid and accurate evaluation of the sensory quality of black tea samples.

Beta spectra. II-Positron spectra

International Nuclear Information System (INIS)

Grau, A.; Garcia-Torano, E.

1981-01-01

Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)

FSFE: Fake Spectra Flux Extractor

Science.gov (United States)

Bird, Simeon

2017-10-01

The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

Theoretical White Dwarf Spectra on Demand: TheoSSA

Science.gov (United States)

Ringat, E.; Rauch, T.

2010-11-01

In the last decades, a lot of progress was made in spectral analysis. The quality (e.g. resolution, S/N ratio) of observed spectra has improved much and several model-atmosphere codes were developed. One of these is the ``Tübingen NLTE Model-Atmosphere Package'' (TMAP), that is a highly developed program for the calculation of model atmospheres of hot, compact objects. In the framework of the German Astrophysical Virtual Observatory (GAVO), theoretical spectral energy distributions (SEDs) can be downloaded via TheoSSA. In a pilot phase, TheoSSA is based on TMAP model atmospheres. We present the current state of this VO service.

Quasi-classical approaches to vibronic spectra revisited

Science.gov (United States)

Karsten, Sven; Ivanov, Sergei D.; Bokarev, Sergey I.; Kühn, Oliver

2018-03-01

The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being the most classical-like quantum TCF. Here we discuss whether the choice of the Kubo-transformed TCF as a starting point for simulating vibronic spectra is as unambiguous as it is for vibrational ones. Employing imaginary-time path integral techniques in combination with the interaction representation allowed us to formulate a method for simulating vibronic spectra in the adiabatic regime that takes nuclear quantum effects and dynamics on multiple potential energy surfaces into account. Further, a generalized quantum TCF is proposed that contains many well-established TCFs, including the Kubo one, as particular cases. Importantly, it also provides a framework to construct new quantum TCFs. Applying the developed methodology to the generalized TCF leads to a plethora of simulation protocols, which are based on the well-known TCFs as well as on new ones. Their performance is investigated on 1D anharmonic model systems at finite temperatures. It is shown that the protocols based on the new TCFs may lead to superior results with respect to those based on the common ones. The strategies to find the optimal approach are discussed.

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…

BETA SPECTRA. I. Negatrons spectra

International Nuclear Information System (INIS)

Grau Malonda, A.; Garcia-Torano, E.

1978-01-01

Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

Near IR spectra of symbiotic stars

International Nuclear Information System (INIS)

Andrillat, Y.

1982-01-01

The author reports on recent observations from the near IR spectra of symbiotic stars. The helium and oxygen lines useful for the construction of theoretical models are identified. Observations for cool stars and novae (nebular phase) are outlined and the spectra of specific symbiotic stars between lambdalambda 8000-11000 are presented and discussed. (Auth./C.F.)

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.

Testing of a Code for the Calculation of Spectra of Neutrons Produced in a Target of a Neutron Generator

Science.gov (United States)

Gaganov, V. V.

2017-12-01

The correctness of calculations performed with the SRIANG code for modeling the spectra of DT neutrons is estimated by comparing the obtained spectra to the results of calculations carried out with five different codes based on the Monte Carlo method.

Importance of aggregation and small ice crystals in cirrus clouds, based on observations and an ice particle growth model

Science.gov (United States)

Mitchell, David L.; Chai, Steven K.; Dong, Yayi; Arnott, W. Patrick; Hallett, John

1993-01-01

The 1 November 1986 FIRE I case study was used to test an ice particle growth model which predicts bimodal size spectra in cirrus clouds. The model was developed from an analytically based model which predicts the height evolution of monomodal ice particle size spectra from the measured ice water content (IWC). Size spectra from the monomodal model are represented by a gamma distribution, N(D) = N(sub o)D(exp nu)exp(-lambda D), where D = ice particle maximum dimension. The slope parameter, lambda, and the parameter N(sub o) are predicted from the IWC through the growth processes of vapor diffusion and aggregation. The model formulation is analytical, computationally efficient, and well suited for incorporation into larger models. The monomodal model has been validated against two other cirrus cloud case studies. From the monomodal size spectra, the size distributions which determine concentrations of ice particles less than about 150 mu m are predicted.

Velocity Spectra in the Unstable Planetary Boundary Layer

DEFF Research Database (Denmark)

Højstrup, Jørgen

1982-01-01

Models for velocity spectra of all three components in the lower half of the unstable PBL are presented. The model spectra are written as a sum of two parts, nS(n) = A(fi, z/zi)w*2 + B(f, z/zi)u*02, a mixed layer part with a stability dependence, and a surface layer part without stability...

Mass spectra and wave functions of meson systems and the covariant oscillator quark model as an expansion basis

International Nuclear Information System (INIS)

Oda, Ryuichi; Ishida, Shin; Wada, Hiroaki; Yamada, Kenji; Sekiguchi, Motoo

1999-01-01

We examine mass spectra and wave functions of the nn-bar, cc-bar and bb-bar meson systems within the framework of the covariant oscillator quark model with the boosted LS-coupling scheme. We solve nonperturbatively an eigenvalue problem for the squared-mass operator, which incorporates the four-dimensional color-Coulomb-type interaction, by taking a set of covariant oscillator wave functions as an expansion basis. We obtain mass spectra of these meson systems, which reproduce quite well their experimental behavior. The resultant manifestly covariant wave functions, which are applicable to analyses of various reaction phenomena, are given. Our results seem to suggest that the present model may be considered effectively as a covariant version of the nonrelativistic linear-plus-Coulomb potential quark model. (author)

Evaluation of secondary and prompt fission neutron spectra

Energy Technology Data Exchange (ETDEWEB)

Porodzinskij, Yu.V.; Sukhovitskij, E.Sh. [Radiation Physics and Chemistry Problems Inst., Minsk-Sosny (Belarus)

1997-03-01

A simple model allowing to split neutron emission spectra into reaction partials is suggested. Predicted spectra of (n,n`{gamma}), (n,n`f), etc appear to be much harder than usually evaluated. (author)

X-ray absorption spectra and emission spectra of plasmas

International Nuclear Information System (INIS)

Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming

2002-01-01

The author reports a theoretical method to calculate the resolved absorption spectra and emission spectra (optically thin) of hot dense plasmas. Due to its fully relativistic treatment incorporated with the quantum defect theory, it calculates the absorption spectra and emission spectra for single element or multi-element plasmas with little computational efforts. The calculated absorption spectra of LTE gold plasmas agree well with the experimental ones. It also calculates the optical thin emission spectra of LTE gold plasmas, which is helpful to diagnose the plasmas of relevant ICF plasmas. It can also provide the relevant parameters such as population density of various ionic stages, precise radiative properties for ICF studies

Measurement of spectra for intra-oral X-ray beams using biological materials as attenuator

International Nuclear Information System (INIS)

Zenóbio, Madelon A.F.; Nogueira-Tavares, Maria S.; Zenóbio, Elton G.; Squair, Peterson Lima; Santos, Marcus A.P.; Silva, Teógenes A. da

2011-01-01

In diagnostic radiology, the radiation interaction probability in matter is a strong function of the X-ray energy. The knowledge of the X-ray energy spectral distribution allows optimizing the radiographic imaging system in order to obtain high quality images with as low as reasonably achievable patient doses. In this study, transmitted X-ray spectra through dentin and enamel that are existing materials in intra-oral radiology were experimentally determined in an X-ray equipment with 40–70 kV variable range. Dentin and enamel samples with 0.4–3.8 and 0.6–2.6 mm thick were used as attenuators. X-ray transmitted spectra were measured with XR-100T model CdTe detector and half-value layers (HVL) were determined. Characteristics of both dentin and enamel transmitted spectra showed that they have differences in the penetration power in matter and in the spectrum distribution. The results will be useful for phantom developments based on dentin and enamel for image quality control in dental radiology. - Highlights: ► The X-ray energy spectral distribution, optimize the radiographic imaging system. Transmitted X-ray spectra through dentin and enamel were experimentally determined. X-ray transmitted spectra were measured (XR-100T model CdTe detector). The transmitted spectra showed differences in the penetration power and spectrum distribution. Dentin and enamel transmitted spectra will be useful for phantom developments.

The deconvolution of complex spectra by artificial immune system

Science.gov (United States)

Galiakhmetova, D. I.; Sibgatullin, M. E.; Galimullin, D. Z.; Kamalova, D. I.

2017-11-01

An application of the artificial immune system method for decomposition of complex spectra is presented. The results of decomposition of the model contour consisting of three components, Gaussian contours, are demonstrated. The method of artificial immune system is an optimization method, which is based on the behaviour of the immune system and refers to modern methods of search for the engine optimization.

Systematic classification and identification of noise spectra using perception-based neural networks

Energy Technology Data Exchange (ETDEWEB)

Racz, A.; Kiss, S. (KFKI-Atomic Energy Research Inst., Budapest (Hungary). Applied Reactor Physics Lab.)

1994-01-01

A general framework for the detection of gradually developing changes in a noise generating system is presented. The procedure is based on a new learning algorithm developed for neural networks with dynamically building architecture. The method has been tested by using almost a thousand noise spectra recorded from different detector types and from different detector positions. This work is part of a larger project, aimed at developing a noise diagnostic expert system. (author).

SPITZER IRS SPECTRA OF LUMINOUS 8 μm SOURCES IN THE LARGE MAGELLANIC CLOUD: TESTING COLOR-BASED CLASSIFICATIONS

International Nuclear Information System (INIS)

Buchanan, Catherine L.; Kastner, Joel H.; Hrivnak, Bruce J.; Sahai, Raghvendra

2009-01-01

We present archival Spitzer Infrared Spectrograph (IRS) spectra of 19 luminous 8 μm 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 Two Micron All Sky Survey (2MASS)/MSX (J, H, K, and 8 μm) colors in order to test the 'JHK8' (Kastner et al.) classification scheme. 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 envelopes, such objects are still far outnumbered by carbon stars (C-rich AGB stars). We show that Spitzer IRAC/MIPS color-color diagrams provide improved discrimination between red supergiants and oxygen-rich and carbon-rich AGB stars relative to those based on 2MASS/MSX colors. These diagrams will enable the most luminous IR sources in Local Group galaxies to be classified with high confidence based on their Spitzer colors. Such characterizations of stellar populations will continue to be possible during Spitzer's warm mission through the use of IRAC [3.6]-[4.5] and 2MASS colors.

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.

Analysis of low-intensity scintillation spectra

International Nuclear Information System (INIS)

Muravsky, V.; Tolstov, S.A.

2002-01-01

The maximum likelihood algorithms for nuclides activities estimation from low intensity scintillation γ-ray spectra have been created. The algorithms treat full energy peaks and Compton parts of spectra, and they are more effective than least squares estimators. The factors that could lead to the bias of activity estimates are taken into account. Theoretical analysis of the problem of choosing the optimal set of initial spectra for the spectrum model to minimize errors of the activities estimation has been carried out for the general case of the N-components with Gaussian or Poisson statistics. The obtained criterion allows to exclude superfluous initial spectra of nuclides from the model. A special calibration procedure for scintillation γ-spectrometers has been developed. This procedure is required for application of the maximum likelihood activity estimators processing all the channels of the scintillation γ-spectrum, including the Compton part. It allows one to take into account the influence of the sample mass density variation. The algorithm for testing the spectrum model adequacy to the processed scintillation spectrum has been developed. The algorithms are realized in Borland Pascal 7 as a library of procedures and functions. The developed library is compatible with Delphi 1.0 and higher versions. It can be used as the algorithmic basis for analysis of highly sensitive scintillation γ- and β-spectrometric devices. (author)

Self-consistent modelling of X-ray photoelectron spectra from air-exposed polycrystalline TiN thin films

Energy Technology Data Exchange (ETDEWEB)

Greczynski, G., E-mail: grzgr@ifm.liu.se; Hultman, L.

2016-11-30

Highlights: • We present first self-consistent model of TiN core level spectra with a cross-peak qualitative and quantitative agreement. • Model is tested for a series of TiN thin films oxidized to different extent by varying the venting temperature. • Conventional deconvolution process relies on reference binding energies that typically show large spread introducing ambiguity. • By imposing requirement of quantitative cross-peak self-consistency reliability of extracted chemical information is enhanced. • We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling. - Abstract: 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 T{sub v} 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

Model and measurements of linear mixing in thermal IR ground leaving radiance spectra

Science.gov (United States)

Balick, Lee; Clodius, William; Jeffery, Christopher; Theiler, James; McCabe, Matthew; Gillespie, Alan; Mushkin, Amit; Danilina, Iryna

2007-10-01

Hyperspectral thermal IR remote sensing is an effective tool for the detection and identification of gas plumes and solid materials. Virtually all remotely sensed thermal IR pixels are mixtures of different materials and temperatures. As sensors improve and hyperspectral thermal IR remote sensing becomes more quantitative, the concept of homogeneous pixels becomes inadequate. The contributions of the constituents to the pixel spectral ground leaving radiance are weighted by their spectral emissivities and their temperature, or more correctly, temperature distributions, because real pixels are rarely thermally homogeneous. Planck's Law defines a relationship between temperature and radiance that is strongly wavelength dependent, even for blackbodies. Spectral ground leaving radiance (GLR) from mixed pixels is temperature and wavelength dependent and the relationship between observed radiance spectra from mixed pixels and library emissivity spectra of mixtures of 'pure' materials is indirect. A simple model of linear mixing of subpixel radiance as a function of material type, the temperature distribution of each material and the abundance of the material within a pixel is presented. The model indicates that, qualitatively and given normal environmental temperature variability, spectral features remain observable in mixtures as long as the material occupies more than roughly 10% of the pixel. Field measurements of known targets made on the ground and by an airborne sensor are presented here and serve as a reality check on the model. Target spectral GLR from mixtures as a function of temperature distribution and abundance within the pixel at day and night are presented and compare well qualitatively with model output.

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.

Theoretical microcontact spectra of metal electron-phonon coupling

International Nuclear Information System (INIS)

Kulagina, T.N.; Zhernov, A.P.

1987-01-01

Theoretical and experimental microcontact spectra of simple and certain transition metals are discussed. The Eliashberg thermodynamic functions for the metals are considered, as well as correlations between spectra peculiarities and parameters of metals and microbridge models

Energy Spectra of Abundant Cosmic-ray Nuclei in Sources, According to the ATIC Experiment

Energy Technology Data Exchange (ETDEWEB)

Panov, A. D.; Sokolskaya, N. V.; Zatsepin, V. I., E-mail: panov@dec1.sinp.msu.ru [Moscow State University, Skobeltsyn Institute of Nuclear Physics, Moscow, 119991 (Russian Federation)

2017-03-01

One of the main results of the ATIC (Advanced Thin Ionization Calorimeter) experiment is a collection of energy spectra of abundant cosmic-ray nuclei: protons, He, C, O, Ne, Mg, Si, and Fe measured in terms of energy per particle in the energy range from 50 GeV to tens of teraelectronvolts. In this paper, the ATIC energy spectra of abundant primary nuclei are back-propagated to the spectra in sources in terms of magnetic rigidity using a leaky-box approximation of three different GALPROP-based diffusion models of propagation that fit the latest B/C data of the AMS-02 experiment. It is shown that the results of a comparison of the slopes of the spectra in sources are weakly model dependent; therefore the differences of spectral indices are reliable data. A regular growth of the steepness of spectra in sources in the range of magnetic rigidity of 50–1350 GV is found for a charge range from helium to iron. This conclusion is statistically reliable with significance better than 3.2 standard deviations. The results are discussed and compared to the data of other modern experiments.

Prompt fission neutron spectra and average prompt neutron multiplicities

International Nuclear Information System (INIS)

Madland, D.G.; Nix, J.R.

1983-01-01

We present a new method for calculating the prompt fission neutron spectrum N(E) and average prompt neutron multiplicity anti nu/sub p/ as functions of the fissioning nucleus and its excitation energy. The method is based on standard nuclear evaporation theory and takes into account (1) the motion of the fission fragments, (2) the distribution of fission-fragment residual nuclear temperature, (3) the energy dependence of the cross section sigma/sub c/ for the inverse process of compound-nucleus formation, and (4) the possibility of multiple-chance fission. We use a triangular distribution in residual nuclear temperature based on the Fermi-gas model. This leads to closed expressions for N(E) and anti nu/sub p/ when sigma/sub c/ is assumed constant and readily computed quadratures when the energy dependence of sigma/sub c/ is determined from an optical model. Neutron spectra and average multiplicities calculated with an energy-dependent cross section agree well with experimental data for the neutron-induced fission of 235 U and the spontaneous fission of 252 Cf. For the latter case, there are some significant inconsistencies between the experimental spectra that need to be resolved. 29 references

Sulfur Speciation of Crude Oils by Partial Least Squares Regression Modeling of Their Infrared Spectra

NARCIS (Netherlands)

de Peinder, P.; Visser, T.; Wagemans, R.W.P.; Blomberg, J.; Chaabani, H.; Soulimani, F.; Weckhuysen, B.M.

2013-01-01

Research has been carried out to determine the feasibility of partial least-squares regression (PLS) modeling of infrared (IR) spectra of crude oils as a tool for fast sulfur speciation. The study is a continuation of a previously developed method to predict long and short residue properties of

Photon and photoneutron spectra produced in radiotherapy Linacs

International Nuclear Information System (INIS)

Vega C, H. R.; Martinez O, S. A.; Benites R, J. L.; Lallena, A. M.

2011-10-01

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10 -6 and 1 MeV. Neutron and Bremsstrahlung spectra show the same features regardless of the linac voltage. The amount of photons and neutrons produced by the 15 MV linac is smaller than that found for the 18 MV linac. As expected, Bremsstrahlung spectra ends according to the voltage used to accelerate the electrons. (Author)

Photon and photoneutron spectra produced in radiotherapy Linacs

Energy Technology Data Exchange (ETDEWEB)

Vega C, H. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Calle Cipres No. 10, Fracc. La Penuela, 98068 Zacatecas (Mexico); Martinez O, S. A. [Universidad Pedagogica y Tecnologica de Colombia, Grupo de Fisica Nuclear Aplicada y Simulacion, Av. Central del Norte Km. 1, Via Paipa Tunja, Boyaca (Colombia); Benites R, J. L. [Universidad Autonoma de Nayarit, Postgrado CBAP, Carretera Tepic Compostela Km. 9, Xalisco, Nayarit (Mexico); Lallena, A. M., E-mail: fermineutron@yahoo.com [Universida de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, E-18071 Granada (Spain)

2011-10-15

A Monte Carlo calculation, using the MCNPX code, was carried out in order to estimate the photon and neutron spectra in two locations of two linacs operating at 15 and 18 MV. Detailed models of both linac heads were used in the calculations. Spectra were estimated below the flattening filter and at the isocenter. Neutron spectra show two components due to evaporation and knock-on neutrons. Lethargy spectra under the filter were compared to the spectra calculated from the function quoted by Tosi et al. that describes reasonably well neutron spectra beyond 1 MeV, though tends to underestimate the energy region between 10{sup -6} and 1 MeV. Neutron and Bremsstrahlung spectra show the same features regardless of the linac voltage. The amount of photons and neutrons produced by the 15 MV linac is smaller than that found for the 18 MV linac. As expected, Bremsstrahlung spectra ends according to the voltage used to accelerate the electrons. (Author)

Slip heterogeneity, body-wave spectra, and directivity of earthquake ruptures

OpenAIRE

Bernard, P.; Herrero, A.

1994-01-01

We present a broadband kinematic model based on a self-similar k-square distribution of the coseismic slip, with an instantaneous rise-time and a constant rupture velocity. The phase of the slip spectrum at high wave number is random. This model generates an ?-squared body-wave radiation, and a particular directivity factor C2d scaling the amplitude of the body-wave spectra, where Cd is the standard directivity factor. Considering the source models with a propagating pulse and a finite rise-t...

IRAS low-resolution spectra of galaxies

International Nuclear Information System (INIS)

Cohen, M.; Volk, K.

1989-01-01

The spectra of external galaxies are selected and extracted from the IRAS LRS database. Twenty-one objects present viable spectra. One is a peculiar star-forming E-S0 galaxy. The remainder are all starburst or H II region galaxies. Their average spectrum demonstrates the importance of the PAH emission bands in the 8-23-micron region and reinforces the conclusion reached from ground-based spectra, that there is a strong correlation between the PAH bands and the starburst or H II region character of a galaxy. 32 refs

A systematic approach to obtain validated Partial Least Square models for predicting lipoprotein subclasses from serum NMR spectra

NARCIS (Netherlands)

Mihaleva, V.V.; van Schalkwijk, D.B.; de Graaf, A.A.; van Duynhoven, J.; van Dorsten, F.A.; 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

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

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

Far IR spectra of Th(IV) halide complexes of some heterocyclic bases

International Nuclear Information System (INIS)

Srivastava, A.K.; Agarwal, R.K.; Srivastava, M.; Kapoor, V.; Srivastava, T.N.

1981-01-01

The synthesis and IR spectra of Th(IV) perchlorato, nitrato and thiocyanato complexes of some heterocyclic bases have been reported. Halogens are common ligands in coordination chemistry forming coordinate bonds with metals readily. Metal halogen (M-X) stretching bands show a strong absorption in the far-IR region. Very little information is available on Th-X stretching frequencies. In the present communication, adducts of Th(IV) halide with certain nitrogen heterocyclic bases such as pyridine, α-picoline, 2-amino pyridine, 2:4-lutidine, 2:6-lutidine, quinoline, 2,2'-bipyridine and 1,10-phenanthroline were synthesised and characterised. Experimental details are given. Results are presented and discussed. (author)

Modeling of XANES-spectra with the FEFF-program

Energy Technology Data Exchange (ETDEWEB)

Bosman, E; Thieme, J, E-mail: e.bosman@gmx.d, E-mail: jthieme@gwdg.d [Institute for X-Ray Physics, Georg-August-University Gottingen, Friedrich-Hund-Platz 1, 37077 Gottingen (Germany)

2009-09-01

The aim of this project is the calculation of the absorption coefficient {mu} of x-ray absorption spectra as a function of energy and a comparison with experimental data. A characteristic fine structure can be found in x-ray absorption spectra (XAS) consisting of the XANES (X-Ray Absorption Near Edge Structure) and the EXAFS (Extended X-Ray Absorption Fine Structure) region. XANES is characterized by multiple scattering and provides information about coordination chemistry and bonding angles of the irradiated sample. The program FEFF 8.4 was used for the calculations of the absorption K-edge spectra. FEFF was generated for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) of atom-clusters. The code yields scattering amplitudes, phases and other quantities. We computed {mu} at the K-edge of several elements like Ti, S and Fe. For this purpose, clusters of Na{sub 2}SO{sub 4}, Ba{sub 2}TiO{sub 4}, FeS{sub 2}, CaSO{sub 2} 2(H {sub 2}O) were used, working with several space groups. Some of the calculations are consistent with the results of the experiments, but others show energy shifts in the range of some eV. In summary, the FEFF calculations and the experimental data exhibit similarities as well as deviations. By using trimming parameters, deviations could be eliminated to a certain extent, which will be presented.

QUALITATIVE INTERPRETATION OF GALAXY SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Sanchez Almeida, J.; Morales-Luis, A. B. [Instituto de Astrofisica de Canarias, E-38205 La Laguna, Tenerife (Spain); Terlevich, R.; Terlevich, E. [Instituto Nacional de Astrofisica, Optica y Electronica, Tonantzintla, Puebla (Mexico); Cid Fernandes, R., E-mail: jos@iac.es, E-mail: abml@iac.es, E-mail: rjt@ast.cam.ac.uk, E-mail: eterlevi@inaoep.mx, E-mail: cid@astro.ufsc.br [Departamento de Fisica-CFM, Universidade Federal de Santa Catarina, P.O. Box 476, 88040-900 Florianopolis, SC (Brazil)

2012-09-10

We describe a simple step-by-step guide to qualitative interpretation of galaxy spectra. Rather than an alternative to existing automated tools, it is put forward as an instrument for quick-look analysis and for gaining physical insight when interpreting the outputs provided by automated tools. Though the recipe is for general application, it was developed for understanding the nature of the Automatic Spectroscopic K-means-based (ASK) template spectra. They resulted from the classification of all the galaxy spectra in the Sloan Digital Sky Survey data release 7, thus being a comprehensive representation of the galaxy spectra in the local universe. Using the recipe, we give a description of the properties of the gas and the stars that characterize the ASK classes, from those corresponding to passively evolving galaxies, to H II galaxies undergoing a galaxy-wide starburst. The qualitative analysis is found to be in excellent agreement with quantitative analyses of the same spectra. We compare the mean ages of the stellar populations with those inferred using the code STARLIGHT. We also examine the estimated gas-phase metallicity with the metallicities obtained using electron-temperature-based methods. A number of byproducts follow from the analysis. There is a tight correlation between the age of the stellar population and the metallicity of the gas, which is stronger than the correlations between galaxy mass and stellar age, and galaxy mass and gas metallicity. The galaxy spectra are known to follow a one-dimensional sequence, and we identify the luminosity-weighted mean stellar age as the affine parameter that describes the sequence. All ASK classes happen to have a significant fraction of old stars, although spectrum-wise they are outshined by the youngest populations. Old stars are metal-rich or metal-poor depending on whether they reside in passive galaxies or in star-forming galaxies.

Speciation of Pu(4) complexes with weak ligands from visible spectra

International Nuclear Information System (INIS)

Berg, J.M.; Veirs, D.K.

2001-01-01

Stoichiometries of early actinide metal ion complexes in solution equilibrium can sometimes be determined by modelling the dependence of a species-sensitive measurement on ligand concentration. Weak ligands present the additional problem that these measurements cannot be made in the simplifying limiting case of low ligand concentration relative to the background electrolyte. At high ligand concentrations, constant ionic strength no longer implies constant activity coefficients. Additional parameters must be included in the equilibrium model to account for the variation of activity coefficients with ligand concentration as well as with overall ionic strength. We present the formalism of such a model based on SIT theory and its implementation for simultaneous fitting of spectra over a wide range of ionic strengths. As a test case, we analyse a subset of the spectra we have collected on complexation of Pu(IV) by nitrate in aqueous acid solutions. (authors)

Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

Science.gov (United States)

Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

2007-01-01

The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

Alternative collimator for CdTe (model XR-100T), when it is used for a direct measurements of radiodiagnostic spectra

International Nuclear Information System (INIS)

Soares, C.; Guevara, M.V. Manso; Milian, F. Mas; Garcia, F.

2014-01-01

The spectrum simulation is a powerful instrument of great practical and pedagogical usefulness, because it helps to understand the technical and the instrumental limits of parameters in optimized measurements of magnitudes of interest in physics. Monte Carlo models, based on particle and radiation transport, provide easy and flexible tools for simulating complex geometries and materials. Particularly, MCNPX code is used to compare, manipulate, and quantify simulated and measured spectra. The purpose of this work is to use this tool set to estimate the characteristics of a collimation device, avoiding permanent and temporary damages into the diode-pin detector, during direct measurements of the Bremsstrahlung's spectrum, which was generated from diagnosis tubes with medical purpose. The simulations were made with a maximum voltage of 150 kVp, and typical charges used in radiological protocols in the medical area. Also, differential high pulse spectra, simulated and measured with a CdTe Detector, are reported. (author)

Understanding Cirrus Ice Crystal Number Variability for Different Heterogeneous Ice Nucleation Spectra

Science.gov (United States)

Sullivan, Sylvia C.; Betancourt, Ricardo Morales; Barahona, Donifan; Nenes, Athanasios

2016-01-01

Along with minimizing parameter uncertainty, understanding the cause of temporal and spatial variability of the nucleated ice crystal number, Ni, is key to improving the representation of cirrus clouds in climate models. To this end, sensitivities of Ni to input variables like aerosol number and diameter provide valuable information about nucleation regime and efficiency for a given model formulation. Here we use the adjoint model of the adjoint of a cirrus formation parameterization (Barahona and Nenes, 2009b) to understand Ni variability for various ice-nucleating particle (INP) spectra. Inputs are generated with the Community Atmosphere Model version 5, and simulations are done with a theoretically derived spectrum, an empirical lab-based spectrum and two field-based empirical spectra that differ in the nucleation threshold for black carbon particles and in the active site density for dust. The magnitude and sign of Ni sensitivity to insoluble aerosol number can be directly linked to nucleation regime and efficiency of various INP. The lab-based spectrum calculates much higher INP efficiencies than field-based ones, which reveals a disparity in aerosol surface properties. Ni sensitivity to temperature tends to be low, due to the compensating effects of temperature on INP spectrum parameters; this low temperature sensitivity regime has been experimentally reported before but never deconstructed as done here.

Titan's surface spectra at the Huygens landing site and Shangri-La

Science.gov (United States)

Rannou, P.; Toledo, D.; Lavvas, P.; D'Aversa, E.; Moriconi, M. L.; Adriani, A.; Le Mouélic, S.; Sotin, C.; Brown, R.

2016-05-01

Titan is an icy satellite of Saturn with a dense atmosphere and covered by a global photochemical organic haze. Ground based observations and the Huygens descent probe allowed to retrieve the main spectral signature of the water ice (Griffith, C.A. et al. [2003]. Science 300(5619), 628-630; Coustenis, A. et al. [2005]. Icarus 177, 89-105) at the surface, possibly covered by a layer of sedimented organic material (Tomasko, M.G. et al. [2005]. Nature 438(7069), 765-778). However, the spectrum of the surface is not yet understood. In this study, we find that the surface reflectivity at the Huygens Landing Site (HLS) is well modeled by a layer of water ice grains overlaid by a moist layer of weakly compacted photochemical aggregated aerosols. Moist soils have spectra shifted toward short wavelengths relatively to spectra of dry soils. Cassini observations of Shangri-La region from orbit also show a very dark surface with a reflectivity peak shifted toward short wavelengths in respect to the reflectivity peak of bright surfaces, revealing a dichotomy between terrains based to their spectra in visible.

A improved method for the analysis of alpha spectra

International Nuclear Information System (INIS)

Equillor, Hugo E.

2004-01-01

In this work we describe a methodology, developed in the last years, for the analysis of alpha emitters spectra, obtained with implanted ion detectors, that tend to solve some of the problems that shows this type of spectra. This is an improved methodology respect to that described in a previous publication. The method is based on the application of a mathematical function that allows to model the tail of an alpha peak, to evaluate the part of the peak that is not seen in the cases of partial superposition with another peak. Also, a calculation program that works in a semiautomatic way, with the possibility of interactive intervention of the analyst, has been developed simultaneously and is described in detail. (author)

Dynamics and fluctuation spectra of electrostatic resistive interchange turbulence

International Nuclear Information System (INIS)

Sydora, R.D.; Leboeuf, J.N.; An, Z.G.; Diamond, P.H.; Lee, G.S.; Hahm, T.S.

1985-11-01

The saturation mechanism for density and potential fluctuation spectra which evolve from linearly unstable electrostatic resistive interchange modes, are investigated using particle simulations. Detailed comparisons of the nonlinear evolution, saturation levels and resultant spectra between two- and three-dimensional sheared magnetic field configurations are made. Significant differences appear. The single rational surface, quasilinear-dominated evolution, fluctuation spectrum is adequately described using a density convection model. For the multiple rational surface case, the potential fluctuations are adequately represented by a balance between the nonlinearly modified source (curvature drive) and linear sink (parallel resistive field line diffusion). An accurate description of the density spectrum requires a mode coupling theory based on the two-point density correlation evolution equation. 24 refs., 15 figs

RCI Simulation for EUV spectra from Sn ions

International Nuclear Information System (INIS)

Kagawa, T; Tanuma, H; Ohashi, H; Nishihara, K

2007-01-01

Using the relativistic-configuration-interaction atomic structure code, RCI simulations for EUV spectra from Sn 10+ , Sn 11+ and Sn 12+ ions are carried out, where it is assumed that each ion is embedded in a LTE plasma with the electron temperature of 30 eV. To make clear assignment of the measured spectra, the value of the excitation energy limit, which is introduced to limit the number of excited states in the simulation, is changed to see the excitation-energy-limit dependence of the spectral shape. The simulated spectra are obtained as a superposition of line intensities due to all possible transitions between two states whose excitation energy from the ground state is lower than the excitation energy limit assumed. The RCI simulated spectra are compared to the spectra measured with the chargeexchange- collision experiment in which a rare gas such as Xe or He as a target is bombarded by a charge-selected tin ion. Applicability of the LTE model to a decay model in the charge exchange collision experiment is also discussed

Proposal of energy spectra for earthquake resistant design based on turkish registers

OpenAIRE

Yazgan, Ahmet Utku

2012-01-01

This work proposes design energy spectra in terms of an equivalent velocity, intended for regions with design peak acceleration 0.3 g or higher. These spectra have been derived through linear and nonlinear dynamic analyses on a number of Turkish selected strong ground motion records. In the long and mid period ranges the analyses are linear, taking profit of the rather insensitivity of the spectra to the structural parameters other than the fundamental period; conversely, in the short period ...

Theoretical modeling of Comptonized X-ray spectra of super-Eddington accretion flow: Origin of hard excess in ultraluminous X-ray sources

Science.gov (United States)

Kitaki, Takaaki; Mineshige, Shin; Ohsuga, Ken; Kawashima, Tomohisa

2017-12-01

X-ray continuum spectra of super-Eddington accretion flow are studied by means of Monte Carlo radiative transfer simulations based on the radiation hydrodynamic simulation data, in which both thermal- and bulk-Compton scatterings are taken into account. We compare the calculated spectra of accretion flow around black holes with masses of MBH = 10, 102, 103, and 104 M⊙ for a fixed mass injection rate (from the computational boundary at 103 rs) of 103 LEdd/c2 (with rs, LEdd, and c being the Schwarzschild radius, the Eddington luminosity, and the speed of light, respectively). The soft X-ray spectra exhibit mass dependence in accordance with the standard-disk relation; the maximum surface temperature is scaled as T ∝ M_{ BH}^{ -1/4}. The spectra in the hard X-ray band, by contrast with soft X-ray, look to be quite similar among different models, if we normalize the radiation luminosity by MBH. This reflects that the hard component is created by thermal- and bulk-Compton scatterings of soft photons originating from an accretion flow in the overheated and/or funnel regions, the temperatures of which have no dependence on mass. The hard X-ray spectra can be reproduced by a Wien spectrum with the temperature of T ˜ 3 keV accompanied by a hard excess at photon energy above several keV. The excess spectrum can be fitted well with a power law with a photon index of Γ ˜ 3. This feature is in good agreement with that of the recent NuSTAR observations of ULXs (ultra-luminous X-ray sources).

Fast forward modeling of Titan’s infrared spectra to invert VIMS/CASSINI hyperspectral images

Science.gov (United States)

Rodriguez, S.; Le Mouélic, S.; Rannou, P.; Combe, J.; Le Corre, L.; Griffith, C. A.; Tobie, G.; Barnes, J. W.; Sotin, C.; Brown, R. H.; Baines, K. H.; Buratti, B. J.; Clark, R. N.

2009-12-01

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, has been conducting an intensive survey of Titan with the objective of understanding the complex nature and interaction of the atmosphere and surface of this mysterious moon. Retrieving and separating contributions from the surface and the atmosphere in Titan’s infrared spectra requires accurate radiative transfer modeling, which is often very demanding of computer resources. As Cassini has gathered hitherto millions of spectra of Titan and will continue to 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 process VIMS datacubes. Currently, our model accounts for gas absorption, haze scattering and surface reflectance and can be implemented in an inversion scheme. First results of forward modeling provide spectral shapes that are consistent with VIMS measurements, as well as surface and aerosol properties in the range of validity for Titan. Further inversion tests will be carried on VIMS hyperspectral images for the estimate of spatial coherence of the results, accuracy of the surface reflectance within the atmospheric windows, and potential needs for improved input data and modeling. This work was partly performed at the Jet Propulsion Laboratory, California Institute of Technology, under contract to the National Aeronautics and Space Administration. Calibrated VIMS data appear courtesy of the VIMS team. We thank the CNES French agency for its financial support.

Observational and theoretical spectra of supernovae

Science.gov (United States)

Wheeler, J. Craig; Swartz, Douglas A.; Harkness, Robert P.

1993-05-01

Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density ``spike'' (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines of

Quantum theory and experimental studies of absorption spectra and photoisomerization of azobenzene polymers

DEFF Research Database (Denmark)

Pedersen, Thomas Garm; Ramanujam, P.S.; Johansen, P.M.

1998-01-01

The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...

Modeling and interpretation of electrical impedance spectra of dye solar cells operated under open-circuit conditions

International Nuclear Information System (INIS)

Kern, R.; Sastrawan, R.; Ferber, J.; Stangl, R.; Luther, J.

2002-01-01

Electrical impedance spectroscopy (EIS) was applied in order to investigate electrochemical nanocrystalline TiO 2 dye solar cells (DSC). Typically, three characteristic frequency peaks were observed in the spectra. These frequency peaks could be explained by variations of cell parameters and by comparison with intensity-modulated photovoltage spectroscopy (IMVS). It was shown that the low-frequency peak (in the mHz range) corresponds to the Nernstian diffusion within the electrolyte, while the middle-frequency peak (in the 10-100 Hz range) reflects the properties of the photoinjected electrons within the TiO 2 . The high-frequency peak (in the kHz range) corresponds to the charge-transfer at the platinum counter electrode. For a detailed analysis of the spectra, a model was developed which allows the evaluation of EIS spectra, measured under bias illumination and under open-circuit conditions. The influence of cell parameters such as the TiO 2 layer thickness, cell thickness, charge-transfer resistance of the platinum counter electrode, and the lifetime of the photoinjected electrons, on the impedance spectra was studied both experimentally and theoretically. Finally, it is shown that EIS is a measurement method suited well for the investigation of the long-term stability of DSC, as changes of the inner cell parameters can be revealed

Perturbative description of inclusive energy spectra

Energy Technology Data Exchange (ETDEWEB)

Lupia, S. [Max-Planck-Institut fuer Physik, Muenchen (Germany). Werner-Heisenberg-Institut

1996-03-01

The recent LEP-1.5 data of charged particle inclusive energy spectra are analyzed within the analytical QCD approach based on modified leading log approximation plus local parton hadron duality. The shape, the position of the maximum and the cumulant moments of the inclusive energy spectrum are well described within this model. The sensitivity of the results to the running of the coupling is pointed out. A scaling law for the one-particle invariant density E dn/d{sup 3}p at small momenta is observed, consistently with the predictions of colour coherence in soft gluon bremsstrahlung. (orig.).

Perturbative description of inclusive energy spectra

International Nuclear Information System (INIS)

Lupia, S.

1996-01-01

The recent LEP-1.5 data of charged particle inclusive energy spectra are analyzed within the analytical QCD approach based on modified leading log approximation plus local parton hadron duality. The shape, the position of the maximum and the cumulant moments of the inclusive energy spectrum are well described within this model. The sensitivity of the results to the running of the coupling is pointed out. A scaling law for the one-particle invariant density E dn/d 3 p at small momenta is observed, consistently with the predictions of colour coherence in soft gluon bremsstrahlung. (orig.)

Path spectra derived from inversion of source and site spectra for earthquakes in Southern California

Science.gov (United States)

Klimasewski, A.; Sahakian, V. J.; Baltay, A.; Boatwright, J.; Fletcher, J. B.; Baker, L. M.

2017-12-01

A large source of epistemic uncertainty in Ground Motion Prediction Equations (GMPEs) is derived from the path term, currently represented as a simple geometric spreading and intrinsic attenuation term. Including additional physical relationships between the path properties and predicted ground motions would produce more accurate and precise, region-specific GMPEs by reclassifying some of the random, aleatory uncertainty as epistemic. This study focuses on regions of Southern California, using data from the Anza network and Southern California Seismic network to create a catalog of events magnitude 2.5 and larger from 1998 to 2016. The catalog encompasses regions of varying geology and therefore varying path and site attenuation. Within this catalog of events, we investigate several collections of event region-to-station pairs, each of which share similar origin locations and stations so that all events have similar paths. Compared with a simple regional GMPE, these paths consistently have high or low residuals. By working with events that have the same path, we can isolate source and site effects, and focus on the remaining residual as path effects. We decompose the recordings into source and site spectra for each unique event and site in our greater Southern California regional database using the inversion method of Andrews (1986). This model represents each natural log record spectra as the sum of its natural log event and site spectra, while constraining each record to a reference site or Brune source spectrum. We estimate a regional, path-specific anelastic attenuation (Q) and site attenuation (t*) from the inversion site spectra and corner frequency from the inversion event spectra. We then compute the residuals between the observed record data, and the inversion model prediction (event*site spectra). This residual is representative of path effects, likely anelastic attenuation along the path that varies from the regional median attenuation. We examine the

Sequential Analysis of Gamma Spectra

International Nuclear Information System (INIS)

Fayez-Hassan, M.; Hella, Kh.M.

2009-01-01

This work shows how easy one can deal with a huge number of gamma spectra. The method can be used for radiation monitoring. It is based on the macro feature of the windows XP connected to QBASIC software. The routine was used usefully in generating accurate results free from human errors. One hundred measured gamma spectra were fully analyzed in 10 minutes using our fast and automated method controlling the Genie 2000 gamma acquisition analysis software.

Predicting enteric methane emission of dairy cows with milk Fourier-transform infrared spectra and gas chromatography-based milk fatty acid profiles.

Science.gov (United States)

van Gastelen, S; Mollenhorst, H; Antunes-Fernandes, E C; Hettinga, K A; van Burgsteden, G G; Dijkstra, J; Rademaker, J L W

2018-06-01

FTIR-based models. The cross validation results indicate that all CH 4 prediction models (both GC-determined MFA-based and FTIR-based models) are robust; the difference between the coefficient of determination and the coefficient of determination of cross validation ranged from 0.01 to 0.07. The results indicate that GC-determined MFA have a greater potential than FTIR spectra to estimate CH 4 production, yield, and intensity. Both techniques hold potential but may not yet be ready to predict CH 4 emission of dairy cows in practice. Additional CH 4 measurements are needed to improve the accuracy and robustness of GC-determined MFA and FTIR spectra for CH 4 prediction. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Method to generate generic floor response spectra for operating nuclear power plant

International Nuclear Information System (INIS)

Curreri, J.; Costantino, C.; Subudhi, M.; Reich, M.

1985-01-01

The general approach in the development of the response spectra was to study the effects on the dynamic characteristics of each of the elements in the chain of events that goes between the loads and the responses. This includes the loads, the soils and the structures. A free-field earthquake response spectra was used to generate horizontal earthquake time histories. The excitation was applied through the soil and into the various structures to produce responses in equipment. An entire range of soil conditions was used with each structure, from soft soil to solid rock. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. From all of these models of soils and structures, floor response spectra were generated at each floor level. The natural frequencies of the structures were varied to obtain maximum response conditions. The actual properties were first used to locate the natural frequencies. The stiffness properties were then varied, with the same mass, to extend the range of the fundamental base structure natural frequency. The intention was to have the coupled structural material frequencies in the vicinity of the peak amplitude frequency content of the excitation spectrum. Particular attention was therefore given to the frequency band between 2 Hz and 4 Hz. A horizontal generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels

Spectra of nuclei 9Be and 9B in a three-cluster microscopic model

International Nuclear Information System (INIS)

Nesterov, A.V.; Vasilevsky, V.S.; Kovalenko, T.P.

2012-01-01

Within a microscopic three-cluster α + α + n(p) model, which is a three-cluster version of the algebraic approach to the Resonating Group Method (RGM), we consider the spectra of the low-lying states of mirror nuclei 9 Be and 9 B in the energy range from zero to 5 MeV excitation. The obtained theoretical results are compared with the available experimental data

The effects of soil-structure interaction modeling techniques on in-structure response spectra

International Nuclear Information System (INIS)

Johnson, J.J.; Wesley, D.A.; Almajan, I.T.

1977-01-01

The structure considered for this investigation consisted of the reactor containment building (RCB) and prestressed concrete reactor vessel (PCRV) for a HTGR plant. A conventional lumped-mass dynamic model in three dimensions was used in the study. The horizontal and vertical response, which are uncoupled due to the symmetry of the structure, were determined for horizontal and vertical excitation. Five different site conditions ranging from competent rock to a soft soil site were considered. The simplified approach to the overall plant analysis utilized stiffness proportional composite damping with a limited amount of soil damping consistent with US NRC regulatory guidelines. Selected cases were also analyzed assuming a soil damping value approximating the theoretical value. The results from the simplified approach were compared to those determined by rigorously coupling the structure to a frequency independent half-space representation of the soil. Finally, equivalent modal damping ratios were found by matching the frequency response at a point within the coupled soil-structure system determined by solution of the coupled and uncoupled equations of motion. The basis for comparison of the aforementioned techniques was the response spectra at selected locations within the soil-structure system. Each of the five site conditions was analyzed and in-structure response spectra were generated. The response spectra were combined to form a design envelope which encompasses the entire range of site parameters. Both the design envelopes and the site-by-site results were compared

The Simulation of Financial Markets by Agent-Based Mix-Game Models

OpenAIRE

Chengling Gou

2006-01-01

This paper studies the simulation of financial markets using an agent-based mix-game model which is a variant of the minority game (MG). It specifies the spectra of parameters of mix-game models that fit financial markets by investigating the dynamic behaviors of mix-game models under a wide range of parameters. The main findings are (a) in order to approach efficiency, agents in a real financial market must be heterogeneous, boundedly rational and subject to asymmetric information; (b) an ac...

Construction of a catalog of X-ray spectra for mammography simulations

International Nuclear Information System (INIS)

Santos, L.C.S.; Vieira, J.W.

2017-01-01

Computational Exposure Models (MCEs) allow the simulation of the interaction of radiation with matter by means of Monte Carlo (MC) techniques. Generally, MCEs are composed of phantom, simulator algorithms of radioactive sources and an MC code to simulate the transport, interaction of the radiation with matter and to evaluate the energy deposited in regions of interest. To compose an MCE for simulations in mammography, the construction of a catalog of X-ray spectra was started, based on the catalog model constructed and using until then in MCEs by the Group of Research in Numerical Dosimetry and by the Group of Research in Computational Dosimetry & Embedded Systems (both referenced in this work as GDN). Potential of 25 kV and 35 kV and used target / filter were applied to the tube: Mo / Mo. The file containing the spectra was read correctly by EGSnrc

Noise spectra in balanced optical detectors based on transimpedance amplifiers

Science.gov (United States)

Masalov, A. V.; Kuzhamuratov, A.; Lvovsky, A. I.

2017-11-01

We present a thorough theoretical analysis and experimental study of the shot and electronic noise spectra of a balanced optical detector based on an operational amplifier connected in a transimpedance scheme. We identify and quantify the primary parameters responsible for the limitations of the circuit, in particular, the bandwidth and shot-to-electronic noise clearance. We find that the shot noise spectrum can be made consistent with the second-order Butterworth filter, while the electronic noise grows linearly with the second power of the frequency. Good agreement between the theory and experiment is observed; however, the capacitances of the operational amplifier input and the photodiodes appear significantly higher than those specified in manufacturers' datasheets. This observation is confirmed by independent tests.

Application of semi-empirical modeling and non-linear regression to unfolding fast neutron spectra from integral reaction rate data

International Nuclear Information System (INIS)

Harker, Y.D.

1976-01-01

A semi-empirical analytical expression representing a fast reactor neutron spectrum has been developed. This expression was used in a non-linear regression computer routine to obtain from measured multiple foil integral reaction data the neutron spectrum inside the Coupled Fast Reactivity Measurement Facility. In this application six parameters in the analytical expression for neutron spectrum were adjusted in the non-linear fitting process to maximize consistency between calculated and measured integral reaction rates for a set of 15 dosimetry detector foils. In two-thirds of the observations the calculated integral agreed with its respective measured value to within the experimental standard deviation, and in all but one case agreement within two standard deviations was obtained. Based on this quality of fit the estimated 70 to 75 percent confidence intervals for the derived spectrum are 10 to 20 percent for the energy range 100 eV to 1 MeV, 10 to 50 percent for 1 MeV to 10 MeV and 50 to 90 percent for 10 MeV to 18 MeV. The analytical model has demonstrated a flexibility to describe salient features of neutron spectra of the fast reactor type. The use of regression analysis with this model has produced a stable method to derive neutron spectra from a limited amount of integral data

Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra

International Nuclear Information System (INIS)

Colgan, J.; Judge, E.J.; Kilcrease, D.P.; Barefield, J.E.

2014-01-01

We report on efforts to model the Fe emission spectrum generated from laser-induced breakdown spectroscopy (LIBS) measurements on samples of pure iron oxide (Fe 2 O 3 ). Our modeling efforts consist of several components. We begin with ab-initio atomic structure calculations performed by solving the Hartree–Fock equations for the neutral and singly ionized stages of Fe. Our energy levels are then adjusted to their experimentally known values. The atomic transition probabilities and atomic collision quantities are also computed in an ab-initio manner. We perform LTE or non-LTE calculations that generate level populations and, subsequently, an emission spectrum for the iron plasma for a range of electron temperatures and electron densities. Such calculations are then compared to the experimental spectrum. We regard our work as a preliminary modeling effort that ultimately strives towards the modeling of emission spectra from even more complex samples where less atomic data are available. - Highlights: • LIBS plasma of iron oxide • Ab-initio theoretical Modeling • Discussion of LTE versus non-LTE criteria and assessment • Boltzmann plots for Fe—determination of when LTE is a valid assumption • Emission spectra for Fe—comparison of theoretical modeling and measurement: good agreement obtained

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.

Background noise spectra of global seismic stations

Energy Technology Data Exchange (ETDEWEB)

Wada, M.M.; Claassen, J.P.

1996-08-01

Over an extended period of time station noise spectra were collected from various sources for use in estimating the detection and location performance of global networks of seismic stations. As the database of noise spectra enlarged and duplicate entries became available, an effort was mounted to more carefully select station noise spectra while discarding others. This report discusses the methodology and criteria by which the noise spectra were selected. It also identifies and illustrates the station noise spectra which survived the selection process and which currently contribute to the modeling efforts. The resulting catalog of noise statistics not only benefits those who model network performance but also those who wish to select stations on the basis of their noise level as may occur in designing networks or in selecting seismological data for analysis on the basis of station noise level. In view of the various ways by which station noise were estimated by the different contributors, it is advisable that future efforts which predict network performance have available station noise data and spectral estimation methods which are compatible with the statistics underlying seismic noise. This appropriately requires (1) averaging noise over seasonal and/or diurnal cycles, (2) averaging noise over time intervals comparable to those employed by actual detectors, and (3) using logarithmic measures of the noise.

Modeling of X-ray images and energy spectra produced by stepping lightning leaders

OpenAIRE

Xu , Wei; Marshall , Robert A.; Celestin , Sébastien; Pasko , Victor P.

2017-01-01

International audience; Recent ground-based measurements at the International Center for Lightning Research and Testing (ICLRT) have greatly improved our knowledge of the energetics, fluence, and evolution of X-ray emissions during natural cloud-to-ground (CG) and rocket-triggered lightning flashes. In this paper, using Monte Carlo simulations and the response matrix of unshielded detectors in the Thunderstorm Energetic Radiation Array (TERA), we calculate the energy spectra of X-rays as woul...

ACCELERATED FITTING OF STELLAR SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Ting, Yuan-Sen; Conroy, Charlie [Harvard–Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Rix, Hans-Walter [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany)

2016-07-20

Stellar spectra are often modeled and fitted by interpolating within a rectilinear grid of synthetic spectra to derive the stars’ labels: stellar parameters and elemental abundances. However, the number of synthetic spectra needed for a rectilinear grid grows exponentially with the label space dimensions, precluding the simultaneous and self-consistent fitting of more than a few elemental abundances. Shortcuts such as fitting subsets of labels separately can introduce unknown systematics and do not produce correct error covariances in the derived labels. In this paper we present a new approach—Convex Hull Adaptive Tessellation (chat)—which includes several new ideas for inexpensively generating a sufficient stellar synthetic library, using linear algebra and the concept of an adaptive, data-driven grid. A convex hull approximates the region where the data lie in the label space. A variety of tests with mock data sets demonstrate that chat can reduce the number of required synthetic model calculations by three orders of magnitude in an eight-dimensional label space. The reduction will be even larger for higher dimensional label spaces. In chat the computational effort increases only linearly with the number of labels that are fit simultaneously. Around each of these grid points in the label space an approximate synthetic spectrum can be generated through linear expansion using a set of “gradient spectra” that represent flux derivatives at every wavelength point with respect to all labels. These techniques provide new opportunities to fit the full stellar spectra from large surveys with 15–30 labels simultaneously.

Stair-Step Particle Flux Spectra on the Lunar Surface: Evidence for Nonmonotonic Potentials?

Science.gov (United States)

Collier, Michael R.; Newheart, Anastasia; Poppe, Andrew R.; Hills, H. Kent; Farrell, William M.

2016-01-01

We present examples of unusual "stair-step" differential flux spectra observed by the Apollo 14 Suprathermal Ion Detector Experiment on the lunar dayside surface in Earth's magnetotail. These spectra exhibit a relatively constant differential flux below some cutoff energy and then drop off precipitously, by about an order of magnitude or more, at higher energies. We propose that these spectra result from photoions accelerated on the lunar dayside by nonmonotonic potentials (i.e.,potentials that do not decay to zero monotonically) and present a model for the expected differential flux. The energy of the cutoff and the magnitude of the differential flux are related to the properties of the local space environment and are consistent with the observed flux spectra. If this interpretation is correct, these surface-based ion observations provide a unique perspective that both complements and enhances the conclusions obtained by remote-sensing orbiter observations on the Moon's exospheric and electrostatic properties.

Neutron and gamma-ray spectra measurement on the model of the KS-150 reactor radial shielding

International Nuclear Information System (INIS)

Holman, M.; Hogel, J.; Marik, J.; Kovarik, K.; Franc, L.; Vespalec, R.

1977-01-01

A shortened model of the peripheral region of the KS-150 reactor core consisting of two rows of fuel elements and a reflector was constructed from the peripheral fuel elements of the KS-150 reactor core in an experiment on the TR-0 reactor. The mockup of the thermal shield (10 cm of steel), the pressure vessel (15 cm of steel) and the inner wall of the water biological shielding (2 cm of steel) of the KS-150 reactor were erected outside the TR-0 vessel. Fast neutron and gamma spectra were measured with a stilbene crystal scintillation spectrometer. The resonance neutron spectra were measured with 197 Au, 63 Cu and 23 Na resonance activation detectors. Fast neutron spectra inside the reactor were measured with a 10 mm diameter by 10 mm thick stilbene crystal spectrometer, outside the reactor with a 10 mm diameter by 10 mm thick and a 20 mm diameter by 20 mm thick stilbene crystal spectrometer. Neutron spectra in the energy regions of 1 eV to 3 keV and 0.6 MeV to 0.8 MeV were obtained on the core periphery, on the reflector half-thickness and in front of and behind the reactor thermal shield. Gamma spectra were obtained in front of and behind the thermal shield. It was found that the attenuation of neutron fluxes by the reflector and the thermal shield increased with increasing energy while gamma radiation attenuation decreased with increasing energy. It was not possible to obtain the neutron spectrum in the 10 to 600 keV energy range because suitable detection instrumentation was not available. (J.P.)

Searches of exotic Higgs bosons in general mass spectra of the Georgi-Machacek model at the LHC

International Nuclear Information System (INIS)

Chiang, Cheng-Wei; Kuo, An-Li; Yamada, Toshifumi

2016-01-01

We derive the most general sets of viable mass spectra of the exotic Higgs bosons in the Georgi-Machacek model that are consistent with the theoretical constraints of vacuum stability and perturbative unitarity and the experimental constraints of electroweak precision observables, Zbb̄ coupling and Higgs boson signal strengths. Branching ratios of various cascade decay channels of the doubly-charged Higgs boson in the 5 representation, the singly-charged Higgs boson in 3, and the singlet Higgs boson are further computed. As one of the most promising channels for discovering the model, we study the prospects for detecting the doubly-charged Higgs boson that is produced via the vector boson fusion process and decays into final states containing a pair of same-sign leptons at the 14-TeV LHC and a 100-TeV future pp collider. For this purpose, we evaluate acceptance times efficiency for signals of the doubly-charged Higgs boson with general viable mass spectra and compare it with the standard model background estimates.

Numerical methods to analyze alpha spectra and application to the study of neptunium 237 and neptunium 236

International Nuclear Information System (INIS)

Garcia-Torano, E.

1990-01-01

A set of numerical methods to analize alpha spectra measured with semiconductor detectors are presented. The methods can be divided in two groups, the first being based in the X 2 minimization ands the second in the use of the Fourier Transform. The methods based in the minimization of X 2 can, in turn, be divided according to the model used to fit the spectra. Some of them use a monoenergetic line for the intercomparison with the other peaks in the same spectrum. The others take into account the analytical function developed to represent an alpha line. Both allow the determination of positions and areas of the components, as well as the uncertainties of the results. The Fast Fourier Transform is applied to the second group of methods, which include the smoothing of experimental data, and the deconvolution of spectra. Examples are given of the application of these methods to real spectra. The alpha spectra of 237 Np and 236 Np are studied by using some of the methods described in this work. (Author)

The Use of Kramers-Kronig Relations for Verification of Quality of Ferrite Magnetic Spectra

Directory of Open Access Journals (Sweden)

Ponomarenko Nikolajs

2015-12-01

Full Text Available The complex initial permeability (CIP as a function of frequency is one of the main properties of ferrites. This characteristic (CIP is measured experimentally, therefore there can be found noisy, doubtful or incomplete parts of the spectrum. Thus there is a need for a method of evaluation of quality of CIP. In this article for evaluation of the quality of experimental CIP spectra of polycrystalline ferrite materials the KKR (Kramers-Kronig relations are used. In order to apply KKR to experimentally measured data (i.e. data with finite limits the method of transforming these integral relations into summation relations with finite limits is developed and described. This method can be used only for CIP given over the wide frequency rage, so that the imaginary part of CIP is fully presented. Using KKR with the help of CIP spectra model (based on the effects coming from polycrystal grain sizes and defects distribution partly removes aforementioned limit. Thus with the help of the model we can also make CIP spectra reconstruction (in cases when CIP is noisy or incomplete and CIP spectra decomposition.

LINE FORMATION IN SPECTRA OF X-RAY NOVAE

OpenAIRE

Suleimanov, V. F.; Shimansky, V. V.

2017-01-01

Results of X-ray Novae (XN) optical spectra computation are presented. The continuum and Balmer line are calculated. The model of XN as a self-irradiated accretion disk is used. Local (for given radius) disk atmospheres as model stellar atmospheres, heated due to external X-ray radiation are treated. Changes of spectra shape and equivalent widths of the Balmer lines depending from the luminosity and some others accretion disk parameters are investigated. The comparison of GRO JO422+32 observe...

Measurement of very forward neutron energy spectra for 7 TeV proton--proton collisions at the Large Hadron Collider

CERN Document Server

Adriani, O.; Bonechi, L.; Bongi, M.; Castellini, G.; D'Alessandro, R.; Del Prete, M.; Haguenauer, M.; Itow, Y.; Kasahara, K.; Kawade, K.; Makino, Y.; Masuda, K.; Matsubayashi, E.; Menjo, H.; Mitsuka, G.; Muraki, Y.; Okuno, Y.; Papini, P.; Perrot, A-L.; Ricciarini, S.; Sako, T.; Sakurai, N.; Sugiura, Y.; Suzuki, T.; Tamura, T.; Tiberio, A.; Torii, S.; Tricomi, A.; Turner, W.C.; Zhou, Q.D.

2015-01-01

The Large Hadron Collider forward (LHCf) experiment is designed to use the LHC to verify the hadronic-interaction models used in cosmic-ray physics. Forward baryon production is one of the crucial points to understand the development of cosmic-ray showers. We report the neutron-energy spectra for LHC $\\sqrt{s}$ = 7 TeV proton--proton collisions with the pseudo-rapidity $\\eta$ ranging from 8.81 to 8.99, from 8.99 to 9.22, and from 10.76 to infinity. The measured energy spectra obtained from the two independent calorimeters of Arm1 and Arm2 show the same characteristic feature before unfolding the difference in the detector responses. We unfolded the measured spectra by using the multidimensional unfolding method based on Bayesian theory, and the unfolded spectra were compared with current hadronic-interaction models. The QGSJET II-03 model predicts a high neutron production rate at the highest pseudo-rapidity range similar to our results and the DPMJET 3.04 model describes our results well at the lower pseudo-...

A method to generate generic floor response spectra for operating nuclear power plants

International Nuclear Information System (INIS)

Curreri, J.; Costantino, C.; Subudhi, M.; Reich, M.

1985-01-01

A free-field earthquake response spectra was used to generate horizontal earthquake time histories. The excitation was applied through the soil and into the various structures to produce responses in equipment. An entire range of soil conditions was used with each structure, from soft soil to solid rock. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. From all of these models of soils and structures, floor response spectra were generated at each floor level. The natural frequencies of the structures were varied to obtain maximum response conditions. The actual properties were first used to locate the natural frequencies. The stiffness properties were than varied, with the same mass, to extend the range of the fundamental base structure natural frequency. The intention was to have the coupled structural material frequencies in the vicinity of the peak amplitude frequency content of the excitation spectrum. Particular attention was therefore given to the frequency band between 2 Hz and 4 Hz. A horizontal generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels. (orig./HP)

Digital holography based on multiwavelength spatial-bandwidth-extended capturing-technique using a reference arm (Multi-SPECTRA).

Science.gov (United States)

Tahara, Tatsuki; Kaku, Toru; Arai, Yasuhiko

2014-12-01

Single-shot digital holography based on multiwavelength spatial-bandwidth-extended capturing-technique using a reference arm (Multi-SPECTRA) is proposed. Both amplitude and quantitative phase distributions of waves containing multiple wavelengths are simultaneously recorded with a single reference arm in a single monochromatic image. Then, multiple wavelength information is separately extracted in the spatial frequency domain. The crosstalk between the object waves with different wavelengths is avoided and the number of wavelengths recorded with both a single-shot exposure and no crosstalk can be increased, by a large spatial carrier that causes the aliasing, and/or by use of a grating. The validity of Multi-SPECTRA is quantitatively, numerically, and experimentally confirmed.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

International Nuclear Information System (INIS)

Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

2016-01-01

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized “particle in a box” problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

Science.gov (United States)

Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

2016-12-01

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

Energy Technology Data Exchange (ETDEWEB)

Li, Hao [Department of Chemistry, University of Houston, Houston, TX 77204 (United States); Wu, Chao [Electronic Structure Lab, Center of Microscopic Theory and Simulation, Frontier Institute of Science and Technology, Xian Jiaotong University, Xian 710054 (China); Malinin, Sergey V. [Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, MI 48202 (United States); Tretiak, Sergei, E-mail: serg@lanl.gov [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Chernyak, Vladimir Y., E-mail: chernyak@chem.wayne.edu [Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, MI 48202 (United States)

2016-12-20

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized “particle in a box” problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Auger spectra of alkanes

International Nuclear Information System (INIS)

Rye, R.R.; Jennison, D.R.; Houston, J.E.

1980-01-01

The gas-phase Auger line shapes of the linear alkanes C 1 through C 6 and of neopentane are presented and analyzed. The general shape of the spectra are characteristic of carbon in a tetrahedral environment with the major feature in all cases occurring at approx.249 eV. The relatively large spectral changes found between methane and ethane results from the direct interaction of the terminal methyl groups in ethane, and the spectra of the higher alkanes are shown to be a composite of contributions from terminal methyl and interior methylene group carbon atoms. Theoretical analysis based on a one-electron approximation is shown to be capable of making a molecular orbital assignment by comparing calculated vertical transitions to features in the Auger spectra of ethane and propane, and, in the case of ethane, of differentiating between the 2 E/sub g/ and 2 A/sub 1g/ assignment of the ground state of (C 2 H 6 ) + . A one-electron based molecular orbital treatment, however, is shown to partially break down in propane and neopentane. Analysis of neopentane and the observed absence of any noticeable major peak energy shift with increasing molecular size (as predicted by the one-electron treatment) suggests that some Auger final states occur in which both valence holes are localized on the same subunit of the molecule

Constrained energy minimization applied to apparent reflectance and single-scattering albedo spectra: a comparison

Science.gov (United States)

Resmini, Ronald G.; Graver, William R.; Kappus, Mary E.; Anderson, Mark E.

1996-11-01

Constrained energy minimization (CEM) has been applied to the mapping of the quantitative areal distribution of the mineral alunite in an approximately 1.8 km2 area of the Cuprite mining district, Nevada. CEM is a powerful technique for rapid quantitative mineral mapping which requires only the spectrum of the mineral to be mapped. A priori knowledge of background spectral signatures is not required. Our investigation applies CEM to calibrated radiance data converted to apparent reflectance (AR) and to single scattering albedo (SSA) spectra. The radiance data were acquired by the 210 channel, 0.4 micrometers to 2.5 micrometers airborne Hyperspectral Digital Imagery Collection Experiment sensor. CEM applied to AR spectra assumes linear mixing of the spectra of the materials exposed at the surface. This assumption is likely invalid as surface materials, which are often mixtures of particulates of different substances, are more properly modeled as intimate mixtures and thus spectral mixing analyses must take account of nonlinear effects. One technique for approximating nonlinear mixing requires the conversion of AR spectra to SSA spectra. The results of CEM applied to SSA spectra are compared to those of CEM applied to AR spectra. The occurrence of alunite is similar though not identical to mineral maps produced with both the SSA and AR spectra. Alunite is slightly more widespread based on processing with the SSA spectra. Further, fractional abundances derived from the SSA spectra are, in general, higher than those derived from AR spectra. Implications for the interpretation of quantitative mineral mapping with hyperspectral remote sensing data are discussed.

Model-Based Battery Management Systems: From Theory to Practice

Science.gov (United States)

Pathak, Manan

Lithium-ion batteries are now extensively being used as the primary storage source. Capacity and power fade, and slow recharging times are key issues that restrict its use in many applications. Battery management systems are critical to address these issues, along with ensuring its safety. This dissertation focuses on exploring various control strategies using detailed physics-based electrochemical models developed previously for lithium-ion batteries, which could be used in advanced battery management systems. Optimal charging profiles for minimizing capacity fade based on SEI-layer formation are derived and the benefits of using such control strategies are shown by experimentally testing them on a 16 Ah NMC-based pouch cell. This dissertation also explores different time-discretization strategies for non-linear models, which gives an improved order of convergence for optimal control problems. Lastly, this dissertation also explores a physics-based model for predicting the linear impedance of a battery, and develops a freeware that is extremely robust and computationally fast. Such a code could be used for estimating transport, kinetic and material properties of the battery based on the linear impedance spectra.

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

Science.gov (United States)

Hendriks, P H G M; Maucec, M; de Meijer, R J

2002-09-01

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 40K and the series of 232Th and 238U are used to describe the source. A procedure is proposed which excludes the time-consuming electron tracking in less relevant areas of the geometry. The simulated gamma-ray spectra are benchmarked against laboratory data.

A STUDY OF THE ELEMENTS COPPER THROUGH URANIUM IN SIRIUS A: CONTRIBUTIONS FROM STIS AND GROUND-BASED SPECTRA

International Nuclear Information System (INIS)

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

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 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.

A STUDY OF THE ELEMENTS COPPER THROUGH URANIUM IN SIRIUS A: CONTRIBUTIONS FROM STIS AND GROUND-BASED SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Cowley, C. R. [Department of Astronomy, University of Michigan, Ann Arbor, MI 48109-1107 (United States); Ayres, T. R. [Center for Astrophysics and Space Astronomy, University of Colorado, Boulder, CO 80309-0389 (United States); Castelli, F. [Instituto Nazionale di Astrofisica, Osservatorio Astronomico di Trieste, Via Tiepolo 11, I-34143 Trieste (Italy); Gulliver, A. F. [Department of Physics and Astronomy, Brandon University, Brandon MB RTA 6A9 (Canada); Monier, R. [LESIA, UMR 8109, Observatoire de Paris, Place J. Janssen, F-92195 Meudon (France); Wahlgren, G. M., E-mail: cowley@umich.edu [CSRA/STScI, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

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.

Theoretical studies on core-level spectra of solids

International Nuclear Information System (INIS)

Kotani, Akio

1995-01-01

I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

A Comparison of the Lower Stratospheric Age-Spectra Derived from a General Circulation Model and Two Data Assimilation Systems

Science.gov (United States)

Schoeberl, Mark R.; Douglass, Anne R.; Zhu, Zhengxin; Pawson, Steven

2002-01-01

We use kinematic and diabatic back trajectory calculations, driven by winds from a general circulation model (GCM) and two different data assimilation systems (DAS), to compute the age spectrum at three latitudes in the lower stratosphere. The age-spectra are compared to chemical transport model (CTM) calculations, and the mean ages from all of these studies are compared to observations. The age spectra computed using the GCM winds show a reasonably isolated tropics in good agreement with observations; however, the age spectra determined from the DAS differ from the GCM spectra. For the DAS diabatic trajectory calculations there is too much exchange between the tropics and mid-latitudes. The age spectrum is thus too broad and the tropical mean age is too old as a result of mixing older mid latitude air with tropical air. Likewise the mid latitude mean age is too young due to the in mixing of tropical air. The DAS kinematic trajectory calculations show excessive vertical dispersion of parcels in addition to excessive exchange between the tropics and mid latitudes. Because air is moved rapidly to the troposphere from the vertical dispersion, the age spectrum is shifted toward the young side. The excessive vertical and meridional dispersion compensate in the kinematic case giving a reasonable tropical mean age. The CTM calculation of the age spectrum using the DAS winds shows the same vertical and meridional dispersive characteristics of the kinematic trajectory calculation. These results suggest that the current DAS products will not give realistic trace gas distributions for long integrations; they also help explain why the extra tropical mean ages determined in a number of previous DAS driven CTM s are too young compared with observations. Finally, we note trajectory-generated age spectra . show significant age anomalies correlated with the seasonal cycles. These anomalies can be linked to year-to-year variations in the tropical heating rate. The anomalies are

The Simulation of Financial Markets by an Agent-Based Mix-Game Model

OpenAIRE

Chengling Gou

2006-01-01

This paper studies the simulation of financial markets using an agent-based mix-game model which is a variant of the minority game (MG). It specifies the spectra of parameters of mix-game models that fit financial markets by investigating the dynamic behaviors of mix-game models under a wide range of parameters. The main findings are (a) in order to approach efficiency, agents in a real financial market must be heterogeneous, boundedly rational and subject to asymmetric information; (b) an ac...

Earthquake source scaling and self-similarity estimation from stacking P and S spectra

Science.gov (United States)

Prieto, GermáN. A.; Shearer, Peter M.; Vernon, Frank L.; Kilb, Debi

2004-08-01

We study the scaling relationships of source parameters and the self-similarity of earthquake spectra by analyzing a cluster of over 400 small earthquakes (ML = 0.5 to 3.4) recorded by the Anza seismic network in southern California. We compute P, S, and preevent noise spectra from each seismogram using a multitaper technique and approximate source and receiver terms by iteratively stacking the spectra. To estimate scaling relationships, we average the spectra in size bins based on their relative moment. We correct for attenuation by using the smallest moment bin as an empirical Green's function (EGF) for the stacked spectra in the larger moment bins. The shapes of the log spectra agree within their estimated uncertainties after shifting along the ω-3 line expected for self-similarity of the source spectra. We also estimate corner frequencies and radiated energy from the relative source spectra using a simple source model. The ratio between radiated seismic energy and seismic moment (proportional to apparent stress) is nearly constant with increasing moment over the magnitude range of our EGF-corrected data (ML = 1.8 to 3.4). Corner frequencies vary inversely as the cube root of moment, as expected from the observed self-similarity in the spectra. The ratio between P and S corner frequencies is observed to be 1.6 ± 0.2. We obtain values for absolute moment and energy by calibrating our results to local magnitudes for these earthquakes. This yields a S to P energy ratio of 9 ± 1.5 and a value of apparent stress of about 1 MPa.

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

Science.gov (United States)

Luce, R.; Hildebrandt, P.; Kuhlmann, U.; Liesen, J.

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for non-negative matrix factorization which is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed.

Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

Science.gov (United States)

Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

2018-05-01

This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

Optimization of search algorithms for a mass spectra library

International Nuclear Information System (INIS)

Domokos, L.; Henneberg, D.; Weimann, B.

1983-01-01

The SISCOM mass spectra library search is mainly an interpretative system producing a ''hit list'' of similar spectra based on six comparison factors. This paper deals with extension of the system; the aim is exact identification (retrieval) of those reference spectra in the SISCOM hit list that correspond to the unknown compounds or components of the mixture. Thus, instead of a similarity measure, a decision (retrieval) function is needed to establish the identity of reference and unknown compounds by comparison of their spectra. To facilitate estimation of the weightings of the different variables in the retrieval function, pattern recognition algorithms were applied. Numerous statistical evaluations of three different library collections were made to check the quality of data bases and to derive appropriate variables for the retrieval function. (Auth.)

Inelastic response spectra of simple degrading systems

International Nuclear Information System (INIS)

Andreaus, U.; Ceradini, G.; D'Asdia, P.; Gaudenzi, P.

1985-01-01

Ductility was first stated, for single-degree-of-freedom elastic-perfectly plastic systems as the ratio of maximum to yield displacements. An alternative approach, aimed to reduce design forces for ductile structures and based on the energy dissipated during earthquake allows to obtain more reliable ductility factors even when system restoring characteristics are affected by deterioration during loading history. Inelastic response of SDOF systems has been investigated under seimic excitation, assuming stable and degrading constitutive laws to model their structural behaviour. Energy spectra and ductility requirent diagrams are generated and compared with those of the corresponding elastic-perfectly plastic systems. (orig.)

Towards a full reference library of MS(n) spectra. II: A perspective from the library of pesticide spectra extracted from the literature/Internet.

Science.gov (United States)

Milman, Boris L; Zhurkovich, Inna K

2011-12-30

To gain perspective on building full transferable libraries of MS(n) spectra from their diverse/numerous collections, a new library was built from 1723 MS(>1) spectra (mainly MS² spectra) of 490 pesticides and related compounds. Spectra acquired on different types of tandem instruments in various experimental conditions were extracted from 168 literature articles and Internet sites. Testing of the library was based on searches where 'unknown' and reference spectra originated from different sources (mainly from different laboratories) were cross-compared. The NIST 05 MS² library was added to the reference spectra. The library searches were performed with all the test spectra or were divided into different subsamples containing (a) various numbers of replicate spectra of test compounds or (b) spectra acquired from different instrument types. Thus, the dependence of true/false search (identification) result rates on different factors was explored. The percentage of 1st rank correct identifications (true positives) for the only 'unknown' mass spectrum and two and more reference spectra and matching precursor ion m/z values was 89%. For qualified matches, above the cut-off match factor, that rate decreased to 80%. The corresponding rates based on the best match for two and more 'unknown' and reference spectral replicates were 89-94%. For quadrupole instruments, the rates were even higher: 91-95% (one 'unknown' spectrum) and 90-100% (two and more such spectra). This study shows that MS² spectral libraries generated from the numerous literature/Internet sources are not less efficient for the goal of identification of unknown compounds including pesticides than very common EI-MS¹ libraries and are almost as efficient as the most productive from current MS² spectral databases. Such libraries may be used as individual reference databases or supplements to large experimental spectral collections covering many groups of abundant compounds and different types of tandem

Preventive efficacy of NexGard Spectra® against Dipylidium caninum infection in dogs using a natural flea (Ctenocephalides felis infestation model

Directory of Open Access Journals (Sweden)

Beugnet Frédéric

2017-01-01

Full Text Available The efficacy of a monthly oral endectocide product, NexGard Spectra® (Merial, a combination of afoxolaner and milbemycin oxime, was evaluated in a flea (Ctenocephalides felis challenge model for the prevention of Dipylidium caninum tapeworm infection in dogs. The efficacy of treatment with NexGard Spectra® was assessed in 10 dogs following weekly flea infestation with metacestode naturally infected fleas and compared with that in 10 untreated control dogs. The 100 fleas deposited weekly on each dog were not removed until Day 35, allowing enough time for their ingestion. The microscopical analysis of 30 fleas from the flea batches before each weekly challenge demonstrated that 10–33% of the fleas were infected by D. caninum cysticercoid larvae. The arithmetic mean flea count recorded was 47.7 for the 10 untreated dogs and 0 for the 10 treated dogs at Day 35. Based on the daily collection of expelled D. caninum proglottids by dogs during the 70 days of the study, 70% (7/10 of the control dogs and 0% (0/10 of the treated dogs were infected with D. caninum (p < 0.0031. Through its efficacy against fleas, NexGard Spectra® treatment provided indirect prevention of D. caninum infestation. No treatment-related adverse events were observed in dogs during this study.

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

Science.gov (United States)

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design spectra development considering short time histories

International Nuclear Information System (INIS)

Weiner, E.O.

1983-01-01

Two separate programs, MODQKE and MDOF, were written to provide a capability of obtaining equipment spectra from design spectra. MODQKE generates or modifies acceleration histories to conform with design spectra pertaining to, say, a foundation. MDOF is a simple linear modal superposition program that solves for equipment support histories using the design spectra conforming histories as input. Equipment spectra, then, are obtained from the support histories using MODQKE. MODQKE was written to modify or provide new histories with special attention paid to short seismic records. A technique from the open literature was borrowed to generate an initial history that approximates a given response spectrum. Further refinement is done with smoothing cycles in which several correction signals are added to the history in a way that produces a least squares fit between actual and prescribed spectra. Provision is made for history shaping, a baseline correction, and final scaling. MODQKE performance has been demonstrated with seven examples having zero to ten percent damping ratios, and 2.5 seconds to 20 seconds durations and a variety of target spectra. The examples show the program is inexpensive to use. MDOF is a simple modal superposition program. It has no eigensolver, and the user supplies mode shapes, frequencies, and participation factors as input. Floor spectra can be generated from design spectra by using a history from MODQKE that conforms to the design spectrum as input to MDOF. Floor motions from MDOF can be fed back to MODQKE without modification to obtain the floor spectra. A simple example is given to show how equipment mass effects can be incorporated into the MDOF solution. Any transient solution capability can be used to replace MDOF. For example, a direct transient approach may be desirable if both the equipment and floor structures are to be included in the model with different damping fractions. (orig./HP)

Modeling of LMM-MVV Auger-Auger Coincidence Spectra From Solids

Science.gov (United States)

Sundaramoorthy, R.; Weiss, A. H.; Hulbert, S. L.; Bartynski, R. A.

2006-03-01

Atoms that are highly excited due to the presence of a hole in an inner shell often relax via an Auger transition. This auto-ionizing process results in a final state with two or more holes from an Auger cascade. We present results of the direct measurements of the second and third Auger decays in this sequence. We have measured the Mn MVV Auger spectra from a single-crystal sample of MnO in time coincidence with Auger electrons emitted from prior Mn LMM Auger decays and find these to be much wider than the MVV spectrum measured in time coincidence with M core photoelectron emission. We present a model which attributes the increased energy width of the MVV transitions that follow LMM decays to the rearrangement of ``not so innocent'' bystander hole(s) in the valence band. The energetics of the Auger cascade process are modeled mathematically in terms of correlation integral(s) and convolution integral(s) over the valence band density of states. Comparisons with recent Auger-Auger coincidence studies of Ag and Pd will be made. Acknowledgements: Welch Foundation, NSF DMR98-12628, NSF DMR98-01681, and DOE DE-AC02-98CH10886.

Exciplex electroluminescence and photoluminescence spectra of the new organic materials based on zinc complexes of sulphanylamino-substituted ligands.

Science.gov (United States)

Kaplunov, Mikhail G; Krasnikova, Svetlana S; Nikitenko, Sergey L; Sermakasheva, Natalia L; Yakushchenko, Igor K

2012-04-03

We have investigated the electroluminescence spectra of the electroluminescent devices based on the new zinc complexes of amino-substituted benzothiazoles and quinolines containing the C-N-M-N chains in their chelate cycles. The spectra exhibit strong exciplex bands in the green to yellow region 540 to 590 nm due to interaction of the excited states of zinc complexes and triaryl molecules of the hole-transporting layer. For some devices, the intrinsic luminescence band of 460 nm in the blue region is also observed along with the exciplex band giving rise to an almost white color of the device emission. The exciplex band can be eliminated if the material of the hole-transporting layer is not a triarylamine derivative. We have also found the exciplex emission in the photoluminescence spectra of the films containing blends of zinc complex and triphenylamine material.

Composition and structure of fresh ammonia clouds on Jupiter based on quantitative analysis of Galileo/NIMS and New Horizons/LEISA spectra

Science.gov (United States)

Sromovsky, L. A.; Fry, P. M.

2018-06-01

Ammonia gas has long been assumed to be the main source of condensables for the upper cloud layer on Jupiter, but distinctive spectral features associated with ammonia have been seen only rarely. Since both ammonia and NH4SH absorb in the 3 μm region, and widespread absorption in the 3 μm region was present (Sromovsky and Fry, 2010), identification of the 2 μm absorption feature of NH3 provided an opportunity to clearly establish its presence in Jovian clouds. Baines et al. (2002) succeeded in finding in Near Infrared Mapping Spectrometer (NIMS) observations one feature that had both 2 μm and 3 μm absorption, and many which were known to have absorption at 2.73 μm. They named these Spectrally Identifiable Ammonia Clouds (SIACs). They also argued that these were fresh ammonia clouds that would eventually succumb to some process that would obscure their absorption features. Detection of many more of the 2 μm features was later achieved by New Horizon's Linear Etalon Imaging Spectral Array (LEISA) instrument, which provided both the spatial and spectral resolution needed to identify these features. Here we report on the first quantitative modeling that uses NIMS spectra over a broad (1-5.2 μm) spectral range and LEISA spectra over a much narrower (1.25-2.5 μm) spectral range to constrain the cloud structure and composition of these rare cloud features and compare them to background clouds. We find that the absorption signature at 2 μm, which is well characterized in LEISA spectra, is relatively subtle and easily matched by model clouds containing spherical particles of ammonia ice with radii of 2-4 μm. The NIMS spectra, which cover both reflected sunlight as well as thermal emission regions are more difficult to model with cloud materials plausibly present in Jupiter's atmosphere. The best signal/noise spectra obtained from NIMS provide a relatively sparse sampling of the spectrum, which does not establish the detailed shape of the 3 μm absorption region

Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

NARCIS (Netherlands)

de Peinder, P.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.

2009-01-01

Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

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

International Nuclear Information System (INIS)

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.

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

Energy Technology Data Exchange (ETDEWEB)

Würz, Julia M.; Güntert, Peter, E-mail: guentert@em.uni-frankfurt.de [Goethe University Frankfurt am Main, Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance (Germany)

2017-01-15

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.

Theoretical aspects and the experience of studying spectra of low-frequency microseisms

Science.gov (United States)

Birialtsev, E.; Vildanov, A.; Eronina, E.; Rizhov, D.; Rizhov, V.; Sharapov, I.

2009-04-01

The appearance of low-frequency spectral anomalies in natural microseismic noise over oil and gas deposits is observed since 1989 in different oil and gas regions (S. Arutunov, S. Dangel, G. Goloshubin). Several methods of prospecting and exploration of oil and gas deposits based on this effect (NTK ANCHAR, Spectraseis AG). There are several points of view (S. Arutunov, E. Birialtsev, Y. Podladchikov) about the physical model of effect which are based on fundamentally different geophysical mechanisms. One of them is based on the hypothesis of generation of the microseismic noise in to an oil and gas reservoir. Another point of view is based on the mechanism of the filtering microseismic noise in the geological medium where oil and gas reservoir is the contrast layer. For the first hypothesis an adequate quantity physical-mathematical model is absent. Second hypothesis has a discrepancy of distribution energy on theoretical calculated frequencies of waveguides «ground surface - oil deposit» eigenmodes. The fundamental frequency (less than 1 Hz for most cases) should have a highest amplitude as opposed to the regular observation range is 1-10 Hz. During 2005-2008 years by specialists of «Gradient» JSC were processed microsesmic signals from more 50 geological objects. The parameters of low-frequency anomalies were compared with medium properties (porosity, saturation and viscosity) defined according to drilling, allowed to carry out a statistical analysis and to establish some correlation. This paper presents results of theoretical calculation of spectra of microseisms in the zone of oil and gas deposits by mathematical modeling of propagation of seismic waves and comparing spectra of model microseisms with actually observed. Mathematical modeling of microseismic vibrations spectra showed good correlation of theoretical spectra and observed in practice. This is proof the applicability of microseismic methods of exploration for oil and gas. Correlation between

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.

A parametric model to describe neutron spectra around high-energy electron accelerators and its application in neutron spectrometry with Bonner Spheres

International Nuclear Information System (INIS)

Bedogni, Roberto; Pelliccioni, Maurizio; Esposito, Adolfo

2010-01-01

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.

MAVEN EUV Modelled Data Bundle

Data.gov (United States)

National Aeronautics and Space Administration — This bundle contains solar irradiance spectra in 1-nm bins from 0-190 nm. The spectra are generated based upon the Flare Irradiance Spectra Model - Mars (FISM-M)...

Measurement and model description of differential neutron spectra of the californium 252 spontaneous fission depending on THETA, Msub(T), Esub(kin sum)

International Nuclear Information System (INIS)

Vasil'ev, Yu.A.; Sidorov, L.V.; Vasil'eva, N.K.; Barashkov, Yu.A.; Golovanov, O.A.; Kopalkin, N.V.; Nemudrov, N.I.; Surin, V.M.; Khachaturov, Yu.F.

1984-01-01

The results of the 4π-spectrometer mesurement of the neutron spectra in the 26-154 deg angle range for seven groups of fragments with different masses and total kinetic energies are given. Experimental spectra have been analyzed for consistency with the evaporation model of neutrons from moving fragments. The results of an analysis of differential neutron spectra shows that the main reason of the ''yearly'' neutron emission is a neutron evaporation from fragments with large excitation energy and from fragments with neutron number N>82 during the time as compared with the time of fragment acceleration

Influence of soil-structure interaction on floor response spectra

International Nuclear Information System (INIS)

Costantino, C.J.; Miller, C.A.; Curreri, J.R.

1985-01-01

A study was undertaken to investigate the influence of soil-structure interaction on floor response spectra developed in typical nuclear power plant structures. A horizontal earthquake time history, whose spectra envelops the Regulatory Guide 1.60 criteria and is scaled to a log peak acceleration, was used as input to structural models. Two different structural stick models were used, representing typical BWR and PWR facilities. By varying the structural and soil stiffness parameters, a wide range of system behaviors were investigated. Floor response spectra, required to assess equipment qualification, were of primary interest. It was found from a variation of parameter study that the interaction soil parameters, particularly radiation damping, greatly affect the nature of the calculated responses. 2 refs., 2 figs., 2 tabs

Influence of soil-structure interaction on floor response spectra

International Nuclear Information System (INIS)

Costantino, C.J.; Miller, C.A.; Curreri, J.R.

1985-01-01

A study was undertaken to investigate the influence of soil-structure interaction on floor response spectra developed in typical nuclear power plant structures. A horizontal earthquake time history, whose spectra envelops the Reg. Guide 1.60 criteria and is scaled to a 1 g peak acceleration, was used as input to structural models. Two different structural stick models were used, representing typical BWR and PWR facilities. By varying the structural and soil stiffness parameters, a wide range of system behaviors were investigated. Floor response spectra, required to assess equipment qualification, were of primary interest. It was found from a variation of parameter study that the interaction soil parameters, particularly radiation damping, greatly affect the nature of the calculated responses. (orig.)

Statistical studies of vertical and horizontal earthquake spectra

Energy Technology Data Exchange (ETDEWEB)

Hall, W.J.; Mohraz, B.; Newmark, N.M.

1976-01-01

The study reveals that there is no well-defined dependence of normalized seismic design response spectra on the earthquake ground acceleration level. Recommendations for horizontal design response spectra are close to those given in Regulatory Guide 1.60. Recommendations for vertical response spectra are somewhat lower than Regulatory Guide 1.60 provisions in the frequency range 2 to 30 Hz aproximately. The results are based on seismic information recorded along the west coast of the United States and are directly applicable to that region only.

Event patterns extracted from top quark-related spectra in proton-proton collisions at 8 TeV

Science.gov (United States)

Chen, Ya-Hui; Liu, Fu-Hu; Lacey, Roy A.

2018-02-01

We analyze the transverse momentum (p T) and rapidity (y) spectra of top quark pairs, hadronic top quarks, and top quarks produced in proton-proton (pp) collisions at center-of-mass energy \\sqrt{s}=8 TeV. For {p}{{T}} spectra, we use the superposition of the inverse power-law suggested by the QCD (quantum chromodynamics) calculus and the Erlang distribution resulting from a multisource thermal model. For y spectra, we use the two-component Gaussian function resulting from the revised Landau hydrodynamic model. The modelling results are in agreement with the experimental data measured at the detector level, in the fiducial phase-space, and in the full phase-space by the ATLAS Collaboration at the Large Hadron Collider (LHC). Based on the parameter values extracted from p T and y spectra, the event patterns in three-dimensional velocity (βx -βy -βz ), momentum (px -py -pz ), and rapidity (y 1-y 2-y) spaces are obtained, and the probability distributions of these components are also obtained. Supported by National Natural Science Foundation of China (11575103, 11747319), the Shanxi Provincial Natural Science Foundation (201701D121005), the Fund for Shanxi “1331 Project” Key Subjects Construction and the US DOE (DE-FG02-87ER40331.A008)

Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

Energy Technology Data Exchange (ETDEWEB)

Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

2014-10-28

The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

Charged particle spectra in p+Pb collisions

CERN Document Server

Shulga, Evgeny; The ATLAS collaboration

2016-01-01

Per-event charged particle spectra and nuclear modification factors are measured with the ATLAS detector at the LHC in p+Pbinteractions at sqrt(s_NN)=5.02 TeV. Results are presented as a function of transverse momentum, rapidity, and in different intervals of collision centrality, which is characterised in p+Pb collisions by the total transverse energy measured over the pseudorapidity interval -3.2model and its Glauber-Gribov Colour Fluctuation extensions. The results using different models are compared with each other, as well as with other measurements made under the same conditions and also with centrality definition based on different rapidity intervals.

THE Be STAR SPECTRA (BeSS) DATABASE

International Nuclear Information System (INIS)

Neiner, C.; De Batz, B.; Cochard, F.; Floquet, M.; Mekkas, A.; Desnoux, V.

2011-01-01

Be stars vary on many timescales, from hours to decades. A long time base of observations to analyze certain phenomena in these stars is therefore necessary. Collecting all existing and future Be star spectra into one database has thus emerged as an important tool for the Be star community. Moreover, for statistical studies, it is useful to have centralized information on all known Be stars via an up-to-date catalog. These two goals are what the Be Star Spectra (BeSS, http://basebe.obspm.fr) database proposes to achieve. The database contains an as-complete-as-possible catalog of known Be stars with stellar parameters, as well as spectra of Be stars from all origins (any wavelength, any epoch, any resolution, etc.). It currently contains over 54,000 spectra of more than 600 different Be stars among the ∼2000 Be stars in the catalog. A user can access and query this database to retrieve information on Be stars or spectra. Registered members can also upload spectra to enrich the database. Spectra obtained by professional as well as amateur astronomers are individually validated in terms of format and science before being included in BeSS. In this paper, we present the database itself as well as examples of the use of BeSS data in terms of statistics and the study of individual stars.

Secondary graviton spectra and waterfall-like fields

OpenAIRE

Giovannini, Massimo

2010-01-01

The secondary spectra of the gravitons induced by a waterfall-like field are computed and the general bounds on the spectral energy density of the tensor modes of the geometry are translated into explicit constraints on the amplitude and slope of the waterfall spectrum. The obtained results are compared with the primary gravitational wave spectra of the concordance model and of its neighboring extensions as well as with the direct Ligo/Virgo bounds on stochastic backgrounds of relic gravitons...

PC based analysis of gamma ray spectra generated by semiconductor detectors

International Nuclear Information System (INIS)

Abani, M.C.; Madan, V.K.

1993-01-01

This report describes a spectrum analysis method and computer program for analysis of gamma spectra obtained by using semiconductor detectors and multichannel analysers. The analysis steps incorporated are smoothing, peak location using signal processing method of convolution, selectable background subtraction viz linear, polynomial and step like, peak fitting both for singlets and doublets using Mukoyama's method for evaluation of full width at half maximum and area evaluation including errors in its evaluation. The program also provides a facility for energy calibration. Typical results of analysis for singlets and doublets are included. This report is based on Wilson's report which has been modified and extended. The program is written in BASIC and its listing is included in the appendices. (author). 20 refs., 2 figs., 2 tabs

The STAGGER-grid: A grid of 3D stellar atmosphere models. V. Synthetic stellar spectra and broad-band photometry

Science.gov (United States)

Chiavassa, A.; Casagrande, L.; Collet, R.; Magic, Z.; Bigot, L.; Thévenin, F.; Asplund, M.

2018-03-01

Context. The surface structures and dynamics of cool stars are characterised by the presence of convective motions and turbulent flows which shape the emergent spectrum. Aims: We used realistic three-dimensional (3D) radiative hydrodynamical simulations from the STAGGER-grid to calculate synthetic spectra with the radiative transfer code OPTIM3D for stars with different stellar parameters to predict photometric colours and convective velocity shifts. Methods: We calculated spectra from 1000 to 200 000 Å with a constant resolving power of λ/Δλ = 20 000 and from 8470 and 8710 Å (Gaia Radial Velocity Spectrometer - RVS - spectral range) with a constant resolving power of λ/Δλ = 300 000. Results: We used synthetic spectra to compute theoretical colours in the Johnson-Cousins UBV (RI)C, SDSS, 2MASS, Gaia, SkyMapper, Strömgren systems, and HST-WFC3. Our synthetic magnitudes are compared with those obtained using 1D hydrostatic models. We showed that 1D versus 3D differences are limited to a small percent except for the narrow filters that span the optical and UV region of the spectrum. In addition, we derived the effect of the convective velocity fields on selected Fe I lines. We found the overall convective shift for 3D simulations with respect to the reference 1D hydrostatic models, revealing line shifts of between -0.235 and +0.361 km s-1. We showed a net correlation of the convective shifts with the effective temperature: lower effective temperatures denote redshifts and higher effective temperatures denote blueshifts. We conclude that the extraction of accurate radial velocities from RVS spectra need an appropriate wavelength correction from convection shifts. Conclusions: The use of realistic 3D hydrodynamical stellar atmosphere simulations has a small but significant impact on the predicted photometry compared with classical 1D hydrostatic models for late-type stars. We make all the spectra publicly available for the community through the POLLUX database

Quantifying the effect of anode surface roughness on diagnostic x-ray spectra using Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Mehranian, A.; Ay, M. R.; Alam, N. Riyahi; Zaidi, H. [Department of Medical Physics and Biomedical Engineering, Tehran University of Medical Sciences, P.O. Box 14155-6447, Tehran (Iran, Islamic Republic of) and Research Center for Science and Technology in Medicine, Tehran University of Medical Sciences, P.O. Box 14185-615, Tehran (Iran, Islamic Republic of); Department of Medical Physics and Biomedical Engineering, Tehran University of Medical Sciences, P.O. Box 14155-6447, Tehran (Iran, Islamic Republic of); Research Center for Science and Technology in Medicine, Tehran University of Medical Sciences, P.O. Box 14185-615, Tehran (Iran, Islamic Republic of) and Research Institute for Nuclear Medicine, Tehran University of Medical Sciences, P.O. Box 14155-6447, Tehran (Iran, Islamic Republic of); Department of Medical Physics and Biomedical Engineering, Tehran University of Medical Sciences, P.O. Box 14155-6447, Tehran (Iran, Islamic Republic of); Division of Nuclear Medicine, Geneva University Hospital, CH-1211 Geneva (Switzerland) and Geneva Neuroscience Center, Geneva University, CH-1205 Geneva (Switzerland)

2010-02-15

Purpose: The accurate prediction of x-ray spectra under typical conditions encountered in clinical x-ray examination procedures and the assessment of factors influencing them has been a long-standing goal of the diagnostic radiology and medical physics communities. In this work, the influence of anode surface roughness on diagnostic x-ray spectra is evaluated using MCNP4C-based Monte Carlo simulations. Methods: An image-based modeling method was used to create realistic models from surface-cracked anodes. An in-house computer program was written to model the geometric pattern of cracks and irregularities from digital images of focal track surface in order to define the modeled anodes into MCNP input file. To consider average roughness and mean crack depth into the models, the surface of anodes was characterized by scanning electron microscopy and surface profilometry. It was found that the average roughness (R{sub a}) in the most aged tube studied is about 50 {mu}m. The correctness of MCNP4C in simulating diagnostic x-ray spectra was thoroughly verified by calling its Gaussian energy broadening card and comparing the simulated spectra with experimentally measured ones. The assessment of anode roughness involved the comparison of simulated spectra in deteriorated anodes with those simulated in perfectly plain anodes considered as reference. From these comparisons, the variations in output intensity, half value layer (HVL), heel effect, and patient dose were studied. Results: An intensity loss of 4.5% and 16.8% was predicted for anodes aged by 5 and 50 {mu}m deep cracks (50 kVp, 6 deg. target angle, and 2.5 mm Al total filtration). The variations in HVL were not significant as the spectra were not hardened by more than 2.5%; however, the trend for this variation was to increase with roughness. By deploying several point detector tallies along the anode-cathode direction and averaging exposure over them, it was found that for a 6 deg. anode, roughened by 50 {mu}m deep

A high-resolution atlas of composite Sloan Digital Sky Survey galaxy spectra

Science.gov (United States)

Dobos, László; Csabai, István.; Yip, Ching-Wa; Budavári, Tamás.; Wild, Vivienne; Szalay, Alexander S.

2012-02-01

In this work we present an atlas of composite spectra of galaxies based on the data of the Sloan Digital Sky Survey Data Release 7 (SDSS DR7). Galaxies are classified by colour, nuclear activity and star formation activity to calculate average spectra of high signal-to-noise ratio (S/N) and resolution (? at Δλ= 1 Å), using an algorithm that is robust against outliers. Besides composite spectra, we also compute the first five principal components of the distributions in each galaxy class to characterize the nature of variations of individual spectra around the averages. The continua of the composite spectra are fitted with BC03 stellar population synthesis models to extend the wavelength coverage beyond the coverage of the SDSS spectrographs. Common derived parameters of the composites are also calculated: integrated colours in the most popular filter systems, line-strength measurements and continuum absorption indices (including Lick indices). These derived parameters are compared with the distributions of parameters of individual galaxies, and it is shown on many examples that the composites of the atlas cover much of the parameter space spanned by SDSS galaxies. By co-adding thousands of spectra, a total integration time of several months can be reached, which results in extremely low noise composites. The variations in redshift not only allow for extending the spectral coverage bluewards to the original wavelength limit of the SDSS spectrographs, but also make higher spectral resolution achievable. The composite spectrum atlas is available online at .

Preventive efficacy of NexGard Spectra® against Dipylidium caninum infection in dogs using a natural flea (Ctenocephalides felis) infestation model

OpenAIRE

Beugnet Frédéric; Meyer Leon; Fourie Josephus; Larsen Diane

2017-01-01

The efficacy of a monthly oral endectocide product, NexGard Spectra? (Merial), a combination of afoxolaner and milbemycin oxime, was evaluated in a flea (Ctenocephalides felis) challenge model for the prevention of Dipylidium caninum tapeworm infection in dogs. The efficacy of treatment with NexGard Spectra? was assessed in 10 dogs following weekly flea infestation with metacestode naturally infected fleas and compared with that in 10 untreated control dogs. The 100 fleas deposited weekly on ...

Inclusive spectra of mesons with large transverse momenta in proton-nuclear collisions at high energies

International Nuclear Information System (INIS)

Lykasov, G.I.; Sherkhonov, B.Kh.

1982-01-01

Basing on the proposed earlier quark model of hadron-nucleus processes with large transverse momenta psub(perpendicular) the spectra of π +- , K +- meson production with large psub(perpendicular) in proton-nucleus collisions at high energies are calculated. The performed comparison of their dependence of the nucleus-target atomic number A with experimental data shows a good agreement. Theoretical and experimental ratios of inclusive spectra of K +- and π +- mesons in the are compared. Results of calculations show a rather good description of experimental data on large psub(perpendicular) meson production at high energies

Principal spectra describing magnetooptic permittivity tensor in cubic crystals

Energy Technology Data Exchange (ETDEWEB)

Hamrlová, Jana [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Legut, Dominik [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Veis, Martin [Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Pištora, Jaromír [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Hamrle, Jaroslav, E-mail: jaroslav.hamrle@vsb.cz [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Department of Physics, VSB – Technical University of Ostrava, 17. listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic)

2016-12-15

We provide unified phenomenological description of magnetooptic effects being linear and quadratic in magnetization. The description is based on few principal spectra, describing elements of permittivity tensor up to the second order in magnetization. Each permittivity tensor element for any magnetization direction and any sample surface orientation is simply determined by weighted summation of the principal spectra, where weights are given by crystallographic and magnetization orientations. The number of principal spectra depends on the symmetry of the crystal. In cubic crystals owning point symmetry we need only four principal spectra. Here, the principal spectra are expressed by ab initio calculations for bcc Fe, fcc Co and fcc Ni in optical range as well as in hard and soft x-ray energy range, i.e. at the 2p- and 3p-edges. We also express principal spectra analytically using modified Kubo formula.

Evaluation of the efficiency of computer-aided spectra search systems based on information theory

International Nuclear Information System (INIS)

Schaarschmidt, K.

1979-01-01

Application of information theory allows objective evaluation of the efficiency of computer-aided spectra search systems. For this purpose, a significant number of search processes must be analyzed. The amount of information gained by computer application is considered as the difference between the entropy of the data bank and a conditional entropy depending on the proportion of unsuccessful search processes and ballast. The influence of the following factors can be estimated: volume, structure, and quality of the spectra collection stored, efficiency of the encoding instruction and the comparing algorithm, and subjective errors involved in the encoding of spectra. The relations derived are applied to two published storage and retrieval systems for infared spectra. (Auth.)

U(3)-flavor nonet scalar as an origin of the flavor mass spectra

International Nuclear Information System (INIS)

Koide, Yoshio

2008-01-01

According to an idea that the quark and lepton mass spectra originate in a VEV structure of a U(3)-flavor nonet scalar Φ, the mass spectra of the down-quarks and charged leptons are investigated. The U(3) flavor symmetry is spontaneously and completely broken by non-zero and non-degenerated VEVs of Φ, without passing any subgroup of U(3). The ratios (m e +m μ +m τ )/(√(m e )+√(m μ )+√(m τ )) 2 and √(m e m μ m τ )/(√(m e )+√(m μ )+√(m τ )) 3 are investigated based on a toy model

Monitoring breast cancer treatment using a Fourier transform infrared spectroscopy-based computational model.

Science.gov (United States)

Depciuch, J; Kaznowska, E; Golowski, S; Koziorowska, A; Zawlik, I; Cholewa, M; Szmuc, K; Cebulski, J

2017-09-05

Breast cancer affects one in four women, therefore, the search for new diagnostic technologies and therapeutic approaches is of critical importance. This involves the development of diagnostic tools to facilitate the detection of cancer cells, which is useful for assessing the efficacy of cancer therapies. One of the major challenges for chemotherapy is the lack of tools to monitor efficacy during the course of treatment. Vibrational spectroscopy appears to be a promising tool for such a purpose, as it yields Fourier transformation infrared (FTIR) spectra which can be used to provide information on the chemical composition of the tissue. Previous research by our group has demonstrated significant differences between the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Furthermore, the results obtained for three extreme patient cases revealed that the infrared spectra of post-chemotherapy breast tissue closely resembles that of healthy breast tissue when chemotherapy is effective (i.e., a good therapeutic response is achieved), or that of cancerous breast tissue when chemotherapy is ineffective. In the current study, we compared the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Characteristic parameters were designated for the obtained spectra, spreading the function of absorbance using the Kramers-Kronig transformation and the best fit procedure to obtain Lorentz functions, which represent components of the bands. The Lorentz function parameters were used to develop a physics-based computational model to verify the efficacy of a given chemotherapy protocol in a given case. The results obtained using this model reflected the actual patient data retrieved from medical records (health improvement or no improvement). Therefore, we propose this model as a useful tool for monitoring the efficacy of chemotherapy in patients with breast cancer. Copyright © 2017 Elsevier B.V. All rights reserved.

Optical absorption spectra of linear and cyclic thiophenes--selection rules manifestation

International Nuclear Information System (INIS)

Bednarz, Mariusz; Reineker, Peter; Mena-Osteritz, Elena; Baeuerle, Peter

2004-01-01

We theoretically study the size-dependent relation between absorption spectra of thiophene-based oligomers and the corresponding cyclothiophenes. In our approach based on a Frenkel exciton Hamiltonian, we demonstrate that the geometry and selection rules determine the observed relations between the spectra

An evolutionary approach to real-time moment magnitude estimation via inversion of displacement spectra

Science.gov (United States)

Caprio, M.; Lancieri, M.; Cua, G. B.; Zollo, A.; Wiemer, S.

2011-01-01

We present an evolutionary approach for magnitude estimation for earthquake early warning based on real-time inversion of displacement spectra. The Spectrum Inversion (SI) method estimates magnitude and its uncertainty by inferring the shape of the entire displacement spectral curve based on the part of the spectra constrained by available data. The method consists of two components: 1) estimating seismic moment by finding the low frequency plateau Ω0, the corner frequency fc and attenuation factor (Q) that best fit the observed displacement spectra assuming a Brune ω2 model, and 2) estimating magnitude and its uncertainty based on the estimate of seismic moment. A novel characteristic of this method is that is does not rely on empirically derived relationships, but rather involves direct estimation of quantities related to the moment magnitude. SI magnitude and uncertainty estimates are updated each second following the initial P detection. We tested the SI approach on broadband and strong motion waveforms data from 158 Southern California events, and 25 Japanese events for a combined magnitude range of 3 ≤ M ≤ 7. Based on the performance evaluated on this dataset, the SI approach can potentially provide stable estimates of magnitude within 10 seconds from the initial earthquake detection.

PepArML: A Meta-Search Peptide Identification Platform for Tandem Mass Spectra.

Science.gov (United States)

Edwards, Nathan J

2013-12-01

The PepArML meta-search peptide identification platform for tandem mass spectra provides a unified search interface to seven search engines; a robust cluster, grid, and cloud computing scheduler for large-scale searches; and an unsupervised, model-free, machine-learning-based result combiner, which selects the best peptide identification for each spectrum, estimates false-discovery rates, and outputs pepXML format identifications. The meta-search platform supports Mascot; Tandem with native, k-score and s-score scoring; OMSSA; MyriMatch; and InsPecT with MS-GF spectral probability scores—reformatting spectral data and constructing search configurations for each search engine on the fly. The combiner selects the best peptide identification for each spectrum based on search engine results and features that model enzymatic digestion, retention time, precursor isotope clusters, mass accuracy, and proteotypic peptide properties, requiring no prior knowledge of feature utility or weighting. The PepArML meta-search peptide identification platform often identifies two to three times more spectra than individual search engines at 10% FDR.

Explanation of earthquake response spectra

OpenAIRE

Douglas, John

2017-01-01

This is a set of five slides explaining how earthquake response spectra are derived from strong-motion records and simple models of structures and their purpose within seismic design and assessment. It dates from about 2002 and I have used it in various introductory lectures on engineering seismology.

Valter Ritz as a theoretical physicist and his research on atomic spectra theory

International Nuclear Information System (INIS)

El'yashevich, M.A.; Kemberovskaya, N.G.; Tomil'chik, L.M.

1995-01-01

The article presents a historic-methodological analysis of the scientific heritage of an outstanding Swiss physicist Walter Ritz (1878-1909); the analysis is based on the study of a complete collection of his works published in 1911. In addition to a general description of Ritz's works which comprise publications in spectroscopy, variational method and electrodynamics, the article deals in detail with this fundamental research into atomic spectra theory. Elastic and magnetic model of the atom proposed by Ritz for explaining atomic spectra within the framework of the classical approach are discussed. It is shown that the generalized formulas of Balmer and Rydbery, as well as the combination principle which served later as a basis for formalting Bohr's condition of frequencies, were derived by Ritz as regions corollaries of this models and were out of semiempiric nature, as was assumed. 124 refs

PEPSI deep spectra. I. The Sun-as-a-star

Science.gov (United States)

Strassmeier, K. G.; Ilyin, I.; Steffen, M.

2018-04-01

� 0.04 dex on the basis of 3D NLTE model atmospheres. We detected disk-averaged p-mode RV oscillations with a full amplitude of 47 cm s-1 at 5.5 min. Conclusions: Comparisons with two solar FTS atlases, as well as with the HARPS solar atlas, validate the PEPSI data product. Now, PEPSI/SDI solar-flux spectra are being taken with a sampling of one deep spectrum per day, and are supposed to continue a full magnetic cycle of the Sun. Based on data acquired with PEPSI fed by the solar disk integration (SDI) telescope operated by AIP at the Large Binocular Telescope Observatory (LBTO). The LBT is an international collaboration among institutions in the United States, Italy and Germany. LBT Corporation partners are: The University of Arizona on behalf of the Arizona Board of Regents; Istituto Nazionale di Astrofisica, Italy; LBT Beteiligungsgesellschaft, Germany, representing the Max-Planck Society, The Leibniz Institute for Astrophysics Potsdam (AIP), and Heidelberg University; The Ohio State University, and The Research Corporation, on behalf of The University of Notre Dame, University of Minnesota and University of Virginia.

Determination of neutron spectra formed by 40-MeV deuteron bombardment of a lithium target with multi-foil activation technique

CERN Document Server

Maekawa, F; Wada, M; Wilson, P P H; Ikeda, Y

2000-01-01

Neutron flux spectra at an irradiation field produced by a 40-MeV deuteron bombardment on a thick lithium-target at Forschungszentrum Karlsruhe, Germany, have been determined by the multi-foil activation technique. Twenty-seven dosimetry reactions having a wide energy range of threshold energies up to 38 MeV were employed as detectors for the neutron flux spectra extending to 55 MeV. The spectra were adjusted with the SAND-II code with the experimental reaction rates based on an iterative method. The adjusted spectra validated quantitatively the Monte Carlo deuteron-lithium (d-Li) neutron source model code (M sup C DeLi) which was used to calculate initial guess spectra and also has been used for IFMIF nuclear designs. Accuracy of the adjusted spectra was approx 10% that was suitable for successive integral tests of activation cross section data.

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

Testing electric field models using ring current ion energy spectra from the Equator-S ion composition (ESIC instrument

Directory of Open Access Journals (Sweden)

L. M. Kistler

Full Text Available During the main and early recovery phase of a geomagnetic storm on February 18, 1998, the Equator-S ion composition instrument (ESIC observed spectral features which typically represent the differences in loss along the drift path in the energy range (5–15 keV/e where the drift changes from being E × B dominated to being gradient and curvature drift dominated. We compare the expected energy spectra modeled using a Volland-Stern electric field and a Weimer electric field, assuming charge exchange along the drift path, with the observed energy spectra for H⁺ and O⁺. We find that using the Weimer electric field gives much better agreement with the spectral features, and with the observed losses. Neither model, however, accurately predicts the energies of the observed minima.

Key words. Magnetospheric physics (energetic particles trapped; plasma convection; storms and substorms

Generate tri-directional spectra-compatible time histories using HHT method

Energy Technology Data Exchange (ETDEWEB)

Li, Bo; Xie, Wei-Chau, E-mail: xie@uwaterloo.ca; Pandey, Mahesh D.

2016-11-15

Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.

Generate tri-directional spectra-compatible time histories using HHT method

International Nuclear Information System (INIS)

Li, Bo; Xie, Wei-Chau; Pandey, Mahesh D.

2016-01-01

Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.

Dual stacked partial least squares for analysis of near-infrared spectra

Energy Technology Data Exchange (ETDEWEB)

Bi, Yiming [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Xie, Qiong, E-mail: yimbi@163.com [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Zhao, Yuhui [School of Economics and Business, Northeastern University at Qinhuangdao, 066000 Qinhuangdao City (China); Li, Changwen [Food Research Institute of Tianjin Tasly Group, 300410 Tianjin (China)

2013-08-20

Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications.

Dual stacked partial least squares for analysis of near-infrared spectra

International Nuclear Information System (INIS)

Bi, Yiming; Xie, Qiong; Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie; Zhao, Yuhui; Li, Changwen

2013-01-01

Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications

Time-dependent density functional methods for Raman spectra in open-shell systems.

Science.gov (United States)

Aquino, Fredy W; Schatz, George C

2014-01-16

We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra.

Quasiparticle energies, excitons, and optical spectra of few-layer black phosphorus

International Nuclear Information System (INIS)

Tran, Vy; Fei, Ruixiang; Yang, Li

2015-01-01

We report first-principles GW–Bethe–Salpeter-equation (BSE) studies of excited-state properties of few-layer black phosphorus (BP) (phosphorene). With improved GW computational methods, we obtained converged quasiparticle band gaps and optical absorption spectra by the single-shot (G 0 W 0 ) procedure. Moreover, we reveal fine structures of anisotropic excitons, including the series of one-dimensional like wave functions, spin singlet–triplet splitting, and electron–hole binding energy spectra by solving BSE. An effective-mass model is employed to describe these electron–hole pairs, shedding light on estimating the exciton binding energy of anisotropic two-dimensional semiconductors without expensive ab initio simulations. Finally, the anisotropic optical response of BP is explained by using optical selection rules based on the projected single-particle density of states at band edges. (paper)

PHOTOIONIZATION MODELING OF OXYGEN K ABSORPTION IN THE INTERSTELLAR MEDIUM: THE CHANDRA GRATING SPECTRA OF XTE J1817-330

International Nuclear Information System (INIS)

Gatuzz, E.; Mendoza, C.; García, J.; Lohfink, A.; Kallman, T. R.; Witthoeft, M.; Bautista, M. A.; Palmeri, P.; Quinet, P.

2013-01-01

We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 Å broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 Å) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N H = 1.38 ± 0.01 × 10 21 cm –2 ; an ionization parameter of log ξ = –2.70 ± 0.023; an oxygen abundance of A O = 0.689 +0.015 -0.010 ; and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval, a rescaling with the revision by Asplund et al. yields A O =0.952 +0.020 -0.013 , a value close to solar that reinforces the new standard. We identify several atomic absorption lines—Kα, Kβ, and Kγ in O I and O II and Kα in O III, O VI, and O VII—the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n > 2 associated with ISM cold absorption.

Pseudorapidity Asymmetry and Centrality Dependence of Charged Hadron Spectra in d+Au collisions at √sNN = 200 GeV

International Nuclear Information System (INIS)

Adams, J.; Aggarwal, M.M.; Ahammed, Z.; Amonett, J.; Anderson, B.D.; Arkhipkin, D.; Averichev, G.S.; Badyal, S.K.; Bai, Y.; Balewski, J.; Barannikova, O.; Barnby, L.S.; Baudot, J.; Bekele, S.; Belaga, V.V.; Bellwied, R.; Berger, J.; Bezverkhny, B.I.; Bharadwaj, S.; Bhasin, A.; Bhati, A.K.; Bhatia, V.S.; Bichsel, H.; Billmeier, A.; Bland, L.C.; Blyth, C.O.; Bonner, B.E.; Botje, M.; Boucham, A.; Brandin, A.V.; Bravar, A.; Bystersky, M.; Cadman, R.V.; Cai, X.Z.; Caines, H.; Calderon de la Barca Sanchez, M.; Castillo, J.; Cebra, D.; Chajecki, Z.; Chaloupka, P.; Chattopadhyay, S.; Chen, H.F.; Chen, Y.; Cheng, J.; Cherney, M.; Chikanian, A.; Christie, W.; Coffin, J.P.; Cormier, T.M.; Cramer, J.G.; Crawford, H.J.; Das, D.; Das, S.; Moura, M.M. de; Derevschikov, A.A.; Didenko, L.; Dietel, T.; Dogra, S.M.; Dong, W.J.; Dong, X.; Draper, J.E.; Du, F.; Dubey, A.K.; Dunin, V.B.; Dunlop, J.C.; Dutta Mazumdar, M.R.; Eckardt, V.; Edwards, W.R.; Efimov, L.G.; Emelianov, V.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Fachini, P.; Faivre, J.; Fatemi, R.; Fedorisin, J.; Filimonov, K.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Fomenko, K.; Fu, J.; Gagliardi, C.A.; Gaillard, L.; Gans, J.; Ganti, M.S.; Gaudichet, L.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gonzalez, J.E.; Grachov, O.; Grebenyuk, O.; Grosnick, D.; Guertin, S.M.; Guo, Y.; Gupta, A.; Gutierrez, T.D.; Hallman, T.J.; Hamed, A.; Hardtke, D.; Harris, J.W.; Heinz, M.; Henry, T.W.; Hepplemann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffmann, G.W.; Huang, H.Z.; Huang, S.L.; Hughes, E.W.; Humanic, T.J.; Igo, G.; Ishihara, A.; Jacobs, P.; Jacobs, W.W.; Janik, M.; Jiang, H.; Jones, P.G.; Judd, E.G.; Kabana, S.; Kang, K.; Kaplan, M.; Keane, D.; Khodyrev, V.Yu.; Kiryluk, J.; Kisiel, A.; Kislov, E.M.; Klay, J.; Klein, S.R.; Koetke, D.D.; Kollegger, T.; Kopytine, M.; Kotchenda, L.; Kramer, M.; Kravtsov, P.; Kravtsov, V.I.; Krueger, K.; Kuhn, C.; Kulikov, A.I.; Kumar, A.; Kutuev, R.Kh.

2005-01-01

The pseudorapidity asymmetry and centrality dependence of charged hadron spectra in d+Au collisions at √s NN = 200 GeV are presented. The charged particle density at mid-rapidity, its pseudorapidity asymmetry and centrality dependence are reasonably reproduced by a Multi-Phase Transport model, by HIJING, and by the latest calculations in a saturation model. Ratios of transverse momentum spectra between backward and forward pseudorapidity are above unity for p T below 5 GeV/c. The ratio of central to peripheral spectra in d+Au collisions shows enhancement at 2 T < 6 GeV/c, with a larger effect at backward rapidity than forward rapidity. Our measurements are in qualitative agreement with gluon saturation and in contrast to calculations based on incoherent multiple partonic scatterings

The dimensionality of stellar chemical space using spectra from the Apache Point Observatory Galactic Evolution Experiment

Science.gov (United States)

Price-Jones, Natalie; Bovy, Jo

2018-03-01

Chemical tagging of stars based on their similar compositions can offer new insights about the star formation and dynamical history of the Milky Way. We investigate the feasibility of identifying groups of stars in chemical space by forgoing the use of model derived abundances in favour of direct analysis of spectra. This facilitates the propagation of measurement uncertainties and does not pre-suppose knowledge of which elements are important for distinguishing stars in chemical space. We use ˜16 000 red giant and red clump H-band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and perform polynomial fits to remove trends not due to abundance-ratio variations. Using expectation maximized principal component analysis, we find principal components with high signal in the wavelength regions most important for distinguishing between stars. Different subsamples of red giant and red clump stars are all consistent with needing about 10 principal components to accurately model the spectra above the level of the measurement uncertainties. The dimensionality of stellar chemical space that can be investigated in the H band is therefore ≲10. For APOGEE observations with typical signal-to-noise ratios of 100, the number of chemical space cells within which stars cannot be distinguished is approximately 1010±2 × (5 ± 2)n - 10 with n the number of principal components. This high dimensionality and the fine-grained sampling of chemical space are a promising first step towards chemical tagging based on spectra alone.

The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues; Das TApIR Experiment IR-Absorptionsspektren fluessiger Wasserstoffisotopologe

Energy Technology Data Exchange (ETDEWEB)

Groessle, Robin

2015-11-27

The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography*

Science.gov (United States)

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Objective Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography. PMID:26811553

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography

Directory of Open Access Journals (Sweden)

Lucas Paixão

2015-12-01

Full Text Available Abstract Objective: Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods: Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results: Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion: The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography.

Using optical remote sensing model to estimate oil slick thickness based on satellite image

International Nuclear Information System (INIS)

Lu, Y C; Tian, Q J; Lyu, C G; Fu, W X; Han, W C

2014-01-01

An optical remote sensing model has been established based on two-beam interference theory to estimate marine oil slick thickness. Extinction coefficient and normalized reflectance of oil are two important parts in this model. Extinction coefficient is an important inherent optical property and will not vary with the background reflectance changed. Normalized reflectance can be used to eliminate the background differences between in situ measured spectra and remotely sensing image. Therefore, marine oil slick thickness and area can be estimated and mapped based on optical remotely sensing image and extinction coefficient

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography

Energy Technology Data Exchange (ETDEWEB)

Paixao, L.; Oliveira, B. B.; Nogueira, M. do S. [Centro de Desenvolvimento da Tecnologia Nuclear, Post-graduation in Science and Technology of Radiations, Minerals and Materials, Pte. Antonio Carlos 6.627, Pampulha, 31270-901 Belo Horizonte (Brazil); Viloria, C. [UFMG, Departamento de Engenharia Nuclear, Post-graduation in Nuclear Sciences and Techniques, Pte. Antonio Carlos 6.627, Pampulha, 31270-901 Belo Horizonte (Brazil); Alves de O, M. [UFMG, Department of Anatomy and Imaging, Prof. Alfredo Balena 190, 30130-100 Belo Horizonte (Brazil); Araujo T, M. H., E-mail: lpr@cdtn.br [Dr Maria Helena Araujo Teixeira Clinic, Guajajaras 40, 30180-100 Belo Horizonte (Brazil)

2014-08-15

It is widely accepted that the mean glandular dose (D{sub G}) for the glandular tissue is the more useful magnitude for characterizing the breast cancer risk. The procedure to estimate the D{sub G}, for being difficult to measure it directly in the breast, it is to make the use of conversion factors that relate incident air kerma (K{sub i}) at this dose. Generally, the conversion factors vary with the x-ray spectrum half-value layer and the breast composition and thickness. Several authors through computer simulations have calculated such factors by the Monte Carlo (Mc) method. Many spectral models for D{sub G} computer simulations purposes are available in the diagnostic range. One of the models available generates unfiltered spectra. In this work, the Monte Carlo EGSnrc code package with the C++ class library (eg spp) was employed to derive filtered tungsten x-ray spectra used in digital mammography systems. Filtered spectra for rhodium and aluminium filters were obtained for tube potentials between 26 and 32 kV. The half-value layer of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F and Mam Detector Platinum and 8201023-C Xi Base unit Platinum Plus w m As in a Hologic Selenia Dimensions system using a Direct Radiography mode. Calculated half-value layer values showed good agreement compared to those obtained experimentally. These results show that the filtered tungsten anode x-ray spectra and the EGSnrc Mc code can be used for D{sub G} determination in mammography. (Author)

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography

International Nuclear Information System (INIS)

Paixao, L.; Oliveira, B. B.; Nogueira, M. do S.; Viloria, C.; Alves de O, M.; Araujo T, M. H.

2014-08-01

It is widely accepted that the mean glandular dose (D G ) for the glandular tissue is the more useful magnitude for characterizing the breast cancer risk. The procedure to estimate the D G , for being difficult to measure it directly in the breast, it is to make the use of conversion factors that relate incident air kerma (K i ) at this dose. Generally, the conversion factors vary with the x-ray spectrum half-value layer and the breast composition and thickness. Several authors through computer simulations have calculated such factors by the Monte Carlo (Mc) method. Many spectral models for D G computer simulations purposes are available in the diagnostic range. One of the models available generates unfiltered spectra. In this work, the Monte Carlo EGSnrc code package with the C++ class library (eg spp) was employed to derive filtered tungsten x-ray spectra used in digital mammography systems. Filtered spectra for rhodium and aluminium filters were obtained for tube potentials between 26 and 32 kV. The half-value layer of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F and Mam Detector Platinum and 8201023-C Xi Base unit Platinum Plus w m As in a Hologic Selenia Dimensions system using a Direct Radiography mode. Calculated half-value layer values showed good agreement compared to those obtained experimentally. These results show that the filtered tungsten anode x-ray spectra and the EGSnrc Mc code can be used for D G determination in mammography. (Author)

Modeling of X-ray Images and Energy Spectra Produced by Stepping Lightning Leaders

Science.gov (United States)

Xu, Wei; Marshall, Robert A.; Celestin, Sebastien; Pasko, Victor P.

2017-11-01

Recent ground-based measurements at the International Center for Lightning Research and Testing (ICLRT) have greatly improved our knowledge of the energetics, fluence, and evolution of X-ray emissions during natural cloud-to-ground (CG) and rocket-triggered lightning flashes. In this paper, using Monte Carlo simulations and the response matrix of unshielded detectors in the Thunderstorm Energetic Radiation Array (TERA), we calculate the energy spectra of X-rays as would be detected by TERA and directly compare with the observational data during event MSE 10-01. The good agreement obtained between TERA measurements and theoretical calculations supports the mechanism of X-ray production by thermal runaway electrons during the negative corona flash stage of stepping lightning leaders. Modeling results also suggest that measurements of X-ray bursts can be used to estimate the approximate range of potential drop of lightning leaders. Moreover, the X-ray images produced during the leader stepping process in natural negative CG discharges, including both the evolution and morphological features, are theoretically quantified. We show that the compact emission pattern as recently observed in X-ray images is likely produced by X-rays originating from the source region, and the diffuse emission pattern can be explained by the Compton scattering effects.

Analysis of the experimental positron lifetime spectra by neural networks

International Nuclear Information System (INIS)

Avdic, S.; Chakarova, R.; Pazsit, I.

2003-01-01

This paper deals with the analysis of experimental positron lifetime spectra in polymer materials by using various algorithms of neural networks. A method based on the use of artificial neural networks for unfolding the mean lifetime and intensity of the spectral components of simulated positron lifetime spectra was previously suggested and tested on simulated data [Pazsit et al., Applied Surface Science, 149 (1998), 97]. In this work, the applicability of the method to the analysis of experimental positron spectra has been verified in the case of spectra from polymer materials with three components. It has been demonstrated that the backpropagation neural network can determine the spectral parameters with a high accuracy and perform the decomposition of lifetimes which differ by 10% or more. The backpropagation network has not been suitable for the identification of both the parameters and the number of spectral components. Therefore, a separate artificial neural network module has been designed to solve the classification problem. Module types based on self-organizing map and learning vector quantization algorithms have been tested. The learning vector quantization algorithm was found to have better performance and reliability. A complete artificial neural network analysis tool of positron lifetime spectra has been constructed to include a spectra classification module and parameter evaluation modules for spectra with a different number of components. In this way, both flexibility and high resolution can be achieved. (author)

EFFECTS OF FORSTERITE GRAIN SHAPE ON INFRARED SPECTRA

International Nuclear Information System (INIS)

Koike, C.; Imai, Y.; Chihara, H.; Murata, K.; Tsuchiyama, A.; Suto, H.; Tachibana, S.; Ohara, S.

2010-01-01

The Infrared Space Observatory (ISO) detected several sharp infrared features around young stars, comets, and evolved stars. These sharp features were identified as Mg-rich crystalline silicates of forsterite and enstatite by comparison with spectra from laboratory data. However, certain infrared emission bands in the observed spectra cannot be identified because they appear at slightly shorter wavelengths than the peaks in forsterite laboratory spectra, where the shapes of forsterite particles are irregular. To solve this problem, we measured infrared spectra of forsterite grains of various shapes (irregular, plate-like with no sharp edges, elliptical, cauliflower, and spherical) in the infrared spectral region between 5 and 100 μm. The spectra depend on particle shape. The spectra of the 11, 19, 23, and 33 μm bands, in particular, are extremely sensitive to particle shape, whereas some peaks such as the 11.9, 49, and 69 μm bands remained almost unchanged despite different particle shapes. This becomes most evident from the spectra of near-spherical particles produced by annealing an originally amorphous silicate sample at temperature from 600 to 1150 deg. C. The spectra of these samples differ strongly from those of other ones, showing peaks at much shorter wavelengths. At a higher annealing temperature of 1200 deg. C, the particle shapes changed drastically from spherical to irregular and the spectra became similar to those of forsterite particles with irregular shapes. Based on ISO data and other observational data, the spectra of outflow sources and disk sources may correspond to differences in forsterite shape, and further some unidentified peaks, such as those at 32.8 or 32.5 μm, may be due to spherical or spherical-like forsterite.

Downwelling Far-Infrared Emission Spectra Measured By First at Cerro Toco, Chile and Table Mountain, California

Science.gov (United States)

Mast, J. C.; Mlynczak, M. G.; Cageao, R.; Kratz, D. P.; Johnson, D. G.; Mlawer, E. J.; Turner, D. D.

2014-12-01

The Far-Infrared Spectroscopy of the Troposphere (FIRST) instrument is a Fourier transform spectrometer developed to measure the important far-infrared spectrum between 100 and 650 cm-1. Presented here are measurements made by FIRST during two successful deployments in a ground-based configuration to measure downwelling longwave radiation at Earth's surface. The initial deployment was to Cerro Toco, Chile, where FIRST operated from August to October, 2009 as part of the Radiative Heating in Underexplored Bands Campaign (RHUBC-II) campaign. After recalibration, FIRST was deployed to the Table Mountain Facility from September through October, 2012. Spectra observed at each location are substantially different, due in large part to the order of magnitude difference in integrated precipitable water vapor (0.3 cm at Table Mountain, 0.03 cm at Cerro Toco). Dry days for both campaigns are chosen for analysis - 09/24/2009 and 10/19/2012. Also available during both deployments are coincident radiosonde temperature and water vapor vertical profiles which are used as inputs a line-by-line radiative transfer program. Comparisons between measured and modeled spectra are presented over the 200 to 800 cm-1 range. An extensive error analysis of both the measured and modeled spectra is presented. In general, the differences between the measured and modeled spectra are within their combined uncertainties.

Equivalent-circuit model for stacked slot-based 2D periodic arrays of arbitrary geometry for broadband analysis

Science.gov (United States)

Astorino, Maria Denise; Frezza, Fabrizio; Tedeschi, Nicola

2018-03-01

The analysis of the transmission and reflection spectra of stacked slot-based 2D periodic structures of arbitrary geometry and the ability to devise and control their electromagnetic responses have been a matter of extensive research for many decades. The purpose of this paper is to develop an equivalent Π circuit model based on the transmission-line theory and Floquet harmonic interactions, for broadband and short longitudinal period analysis. The proposed circuit model overcomes the limits of identical and symmetrical configurations imposed by the even/odd excitation approach, exploiting both the circuit topology of a single 2D periodic array of apertures and the ABCD matrix formalism. The transmission spectra obtained through the equivalent-circuit model have been validated by comparison with full-wave simulations carried out with a finite-element commercial electromagnetic solver. This allowed for a physical insight into the spectral and angular responses of multilayer devices with arbitrary aperture shapes, guaranteeing a noticeable saving of computational resources.

Transverse momentum spectra of hadrons in p + p collisions at CERN SPS energies from the UrQMD transport model

Science.gov (United States)

Ozvenchuk, V.; Rybicki, A.

2018-05-01

The UrQMD transport model, version 3.4, is used to study the new experimental data on transverse momentum spectra of π±, K±, p and p bar produced in inelastic p + p interactions at SPS energies, recently published by the NA61/SHINE Collaboration. The comparison of model predictions to these new measurements is presented as a function of collision energy for central and forward particle rapidity intervals. In addition, the inverse slope parameters characterizing the transverse momentum distributions are extracted from the predicted spectra and compared to the corresponding values obtained from NA61/SHINE distributions, as a function of particle rapidity and collision energy. A complex pattern of deviations between the experimental data and the UrQMD model emerges. For charged pions, the fair agreement visible at top SPS energies deteriorates with the decreasing energy. For charged K mesons, UrQMD significantly underpredicts positive kaon production at lower beam momenta. It also underpredicts the central rapidity proton yield at top collision energy and overpredicts antiproton production at all considered energies. We conclude that the new experimental data analyzed in this paper still constitute a challenge for the present version of the model.

Development of Response Spectral Ground Motion Prediction Equations from Empirical Models for Fourier Spectra and Duration of Ground Motion

Science.gov (United States)

Bora, S. S.; Scherbaum, F.; Kuehn, N. M.; Stafford, P.; Edwards, B.

2014-12-01

In a probabilistic seismic hazard assessment (PSHA) framework, it still remains a challenge to adjust ground motion prediction equations (GMPEs) for application in different seismological environments. In this context, this study presents a complete framework for the development of a response spectral GMPE easily adjustable to different seismological conditions; and which does not suffer from the technical problems associated with the adjustment in response spectral domain. Essentially, the approach consists of an empirical FAS (Fourier Amplitude Spectrum) model and a duration model for ground motion which are combined within the random vibration theory (RVT) framework to obtain the full response spectral ordinates. Additionally, FAS corresponding to individual acceleration records are extrapolated beyond the frequency range defined by the data using the stochastic FAS model, obtained by inversion as described in Edwards & Faeh, (2013). To that end, an empirical model for a duration, which is tuned to optimize the fit between RVT based and observed response spectral ordinate, at each oscillator frequency is derived. Although, the main motive of the presented approach was to address the adjustability issues of response spectral GMPEs; comparison, of median predicted response spectra with the other regional models indicate that presented approach can also be used as a stand-alone model. Besides that, a significantly lower aleatory variability (σbrands it to a potentially viable alternative to the classical regression (on response spectral ordinates) based GMPEs for seismic hazard studies in the near future. The dataset used for the presented analysis is a subset of the recently compiled database RESORCE-2012 across Europe, Middle East and the Mediterranean region.

Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model

Energy Technology Data Exchange (ETDEWEB)

Shi, L.; Ni, Y.; Drews, S. E. P.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

2014-08-28

Two intrinsic difficulties in modeling condensed-phase water with conventional rigid non-polarizable water models are: reproducing the static dielectric constants for liquid water and ice Ih, and generating the peak at about 200 cm{sup −1} in the low-frequency infrared spectrum for liquid water. The primary physical reason for these failures is believed to be the missing polarization effect in these models, and consequently various sophisticated polarizable water models have been developed. However, in this work we pursue a different strategy and propose a simple empirical scheme to include the polarization effect only on the dipole surface (without modifying a model's intermolecular interaction potential). We implement this strategy for our explicit three-body (E3B) model. Our calculated static dielectric constants and low-frequency infrared spectra are in good agreement with experiment for both liquid water and ice Ih over wide temperature ranges, albeit with one fitting parameter for each phase. The success of our modeling also suggests that thermal fluctuations about local minima and the energy differences between different proton-disordered configurations play minor roles in the static dielectric constant of ice Ih. Our analysis shows that the polarization effect is important in resolving the two difficulties mentioned above and sheds some light on the origin of several features in the low-frequency infrared spectra for liquid water and ice Ih.

Ultraviolet spectra of Mg in liquid helium

International Nuclear Information System (INIS)

Moriwaki, Y.; Morita, N.

1999-01-01

Emission and absorption spectra of Mg atoms implanted in liquid helium have been observed in the ultraviolet region. We have presented a model of exciplex formation of Mg-He 10 and found that this model is more suitable for understanding the dynamics in the 3s3p 1 P→3s 21 S transition than the bubble model. (orig.)

Characterizing Sky Spectra Using SDSS BOSS Data

Science.gov (United States)

Florez, Lina Maria; Strauss, Michael A.

2018-01-01

In the optical/near-infrared spectra gathered by a ground-based telescope observing very faint sources, the strengths of the emission lines due to the Earth’s atmosphere can be many times larger than the fluxes of the sources we are interested in. Thus the limiting factor in faint-object spectroscopy is the degree to which systematics in the sky subtraction can be minimized. Longwards of 6000 Angstroms, the night-sky spectrum is dominated by multiple vibrational/rotational transitions of the OH radical from our upper atmosphere. While the wavelengths of these lines are the same in each sky spectrum, their relative strengths vary considerably as a function of time and position on the sky. The better we can model their strengths, the better we can hope to subtract them off. We expect that the strength of lines from common upper energy levels will be correlated with one another. We used flux-calibrated sky spectra from the Sloan Digital Sky Survey Baryon Oscillation Spectroscopic Survey (SDSS BOSS) to explore these correlations. Our aim is to use these correlations for creating improved sky subtraction algorithms for the Prime Focus Spectrograph (PFS) on the 8.2-meter Subaru Telescope. When PFS starts gathering data in 2019, it will be the most powerful multi-object spectrograph in the world. Since PFS will be gathering data on sources as faint as 24th magnitude and fainter, it's of upmost importance to be able to accurately measure and subtract sky spectra from the data that we receive.

Nuclear Neutrino Spectra in Late Stellar Evolution

Science.gov (United States)

Misch, G. Wendell; Sun, Yang; Fuller, George

2018-05-01

Neutrinos are the principle carriers of energy in massive stars, beginning from core carbon burning and continuing through core collapse and after the core bounce. In fact, it may be possible to detect neutrinos from nearby pre-supernova stars. Therefore, it is of great interest to understand the neutrino energy spectra from these stars. Leading up to core collapse, beginning around core silicon burning, nuclei become dominant producers of neutrinos, particularly at high neutrino energy, so a systematic study of nuclear neutrino spectra is desirable. We have done such a study, and we present our sd-shell model calculations of nuclear neutrino energy spectra for nuclei in the mass number range A = 21 - 35. Our study includes neutrinos produced by charged lepton capture, charged lepton emission, and neutral current nuclear deexcitation. Previous authors have tabulated the rates of charged current nuclear weak interactions in astrophysical conditions, but the present work expands on this not only by providing neutrino energy spectra, but also by including the heretofore untabulated neutral current de-excitation neutrino pairs.

Atomic and molecular effects in the VUV spectra of solids

International Nuclear Information System (INIS)

Sonntag, B.

1977-10-01

The VUV spectra of solids are often dominated by atomic or molecular effects, which clearly manifest themselves in the gross features of the spectra and the fine structure at inner shell excitation thresholds. Evidence for the influence of atomic and molecular matrix elements, multiplet-splitting and correlation is presented. Special emphasis is given to the direct experimental verification based on the comparison of atomic and solid state spectra. (orig.) [de

Reconstruction of structural damage based on reflection intensity spectra of fiber Bragg gratings

International Nuclear Information System (INIS)

Huang, Guojun; Wei, Changben; Chen, Shiyuan; Yang, Guowei

2014-01-01

We present an approach for structural damage reconstruction based on the reflection intensity spectra of fiber Bragg gratings (FBGs). Our approach incorporates the finite element method, transfer matrix (T-matrix), and genetic algorithm to solve the inverse photo-elastic problem of damage reconstruction, i.e. to identify the location, size, and shape of a defect. By introducing a parameterized characterization of the damage information, the inverse photo-elastic problem is reduced to an optimization problem, and a relevant computational scheme was developed. The scheme iteratively searches for the solution to the corresponding direct photo-elastic problem until the simulated and measured (or target) reflection intensity spectra of the FBGs near the defect coincide within a prescribed error. Proof-of-concept validations of our approach were performed numerically and experimentally using both holed and cracked plate samples as typical cases of plane-stress problems. The damage identifiability was simulated by changing the deployment of the FBG sensors, including the total number of sensors and their distance to the defect. Both the numerical and experimental results demonstrate that our approach is effective and promising. It provides us with a photo-elastic method for developing a remote, automatic damage-imaging technique that substantially improves damage identification for structural health monitoring. (paper)

A local effect model-based interpolation framework for experimental nanoparticle radiosensitisation data

OpenAIRE

Brown, Jeremy M. C.; Currell, Fred J.

2017-01-01

A local effect model (LEM)-based framework capable of interpolating nanoparticle-enhanced photon-irradiated clonogenic cell survival fraction measurements as a function of nanoparticle concentration was developed and experimentally benchmarked for gold nanoparticle (AuNP)-doped bovine aortic endothelial cells (BAECs) under superficial kilovoltage X-ray irradiation. For three different superficial kilovoltage X-ray spectra, the BAEC survival fraction response was predicted for two different Au...

Measurement and interpretation of plutonium spectra

International Nuclear Information System (INIS)

Blaise, J.; Fred, M.S.; Carnall, W.T.; Crosswhite, H.M.; Crosswhite, H.

1982-01-01

The atomic spectroscopic data available for plutonium are among the rickest of any in the periodic system. They include high-resolution grating and Fourier-transform spectra as well as extensive Zeeman and isotope-shift studies. We summarize the present status of the term analysis and cite the configurations that have been identified. A least-squares adjustment of a parametric Hamiltonian for configurations of both Pu I and Pu II has shown that almost all of the expected low levels are now known. The use of a model Hamiltonian applicable to both lanthanide and actinide atomic species has been applied to the low configurations of Pu I and Pu II making use of trends predicted by ab initio calculations. This same model has been used to describe the energy levels of Pu 3+ in LaCl 3 , and an extension has permitted preliminary calculations of the spectra of other valence states

Microcomputer utilization for comparison of 1H-NMR spectra with data base standards

International Nuclear Information System (INIS)

Vale Rodrigues, G. do; Nagem, T.J.

1989-01-01

A new computacional technique for the storage of spectrometric data of natural products listed in the literature and its comparison with data of new compounds isolated as natural products is described here. The programs allow a correlation of two spectra by inverting one relative to the other. The programs again permit the comparison of two NMR spectra in different frequencies. (author) [pt

Clustered DPCM with removing noise spectra for the lossless compression of hyperspectral images

Science.gov (United States)

Wu, Jiaji; Xu, Jianglei

2013-10-01

The clustered DPCM (C-DPCM) lossless compression method by Jarno et al. for hyperspectral images achieved a good compression effect. It can be divided into three components: clustering, prediction, and coding. In the prediction part, it solves a multiple linear regression model for each of the clusters in every band. Without considering the effect of noise spectra, there is still room for improvement. This paper proposes a C-DPCM method with Removing Noise Spectra (C-DPCM-RNS) for the lossless compression of hyperspectral images. C-DPCM-RNS's prediction part consists of two-times trainings. The prediction coefficients obtained from the first training will be used in the linear predictor to compute all the predicted values and then the difference between original and predicted values in current band of current class. Only the non-noise spectra are used in the second training. The resulting prediction coefficients from the second training will be used for prediction and sent to the decoder. The two-times trainings remove part of the interference of noise spectra, and reaches a better compression effect than other methods based on regression prediction.

Rich magneto-absorption spectra of AAB-stacked trilayer graphene.

Science.gov (United States)

Do, Thi-Nga; Shih, Po-Hsin; Chang, Cheng-Peng; Lin, Chiun-Yan; Lin, Ming-Fa

2016-06-29

A generalized tight-binding model is developed to investigate the feature-rich magneto-optical properties of AAB-stacked trilayer graphene. Three intragroup and six intergroup inter-Landau-level (inter-LL) optical excitations largely enrich magneto-absorption peaks. In general, the former are much higher than the latter, depending on the phases and amplitudes of LL wavefunctions. The absorption spectra exhibit single- or twin-peak structures which are determined by quantum modes, LL energy spectra and Fermion distribution. The splitting LLs, with different localization centers (2/6 and 4/6 positions in a unit cell), can generate very distinct absorption spectra. There exist extra single peaks because of LL anti-crossings. AAB, AAA, ABA, and ABC stackings considerably differ from one another in terms of the inter-LL category, frequency, intensity, and structure of absorption peaks. The main characteristics of LL wavefunctions and energy spectra and the Fermi-Dirac function are responsible for the configuration-enriched magneto-optical spectra.

Correcting attenuated total reflection-fourier transform infrared spectra for water vapor and carbon dioxide

DEFF Research Database (Denmark)

Bruun, Susanne Wrang; Kohler, Achim; Adt, Isabelle

2006-01-01

an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C...... of the growing yeast biofilm, the gas correction revealed otherwise hidden variations of relevance for modeling the growth dynamics. As the presented method improved the interpretation of the principle component analysis (PCA) models, it has proven to be a valuable tool for filtering atmospheric variation in ATR...

Measurement and calculation of characteristic prompt gamma ray spectra emitted during proton irradiation

Energy Technology Data Exchange (ETDEWEB)

Polf, J C; Peterson, S; Beddar, S [M D Anderson Cancer Center, Univeristy of Texas, Houston, TX 77030 (United States); McCleskey, M; Roeder, B T; Spiridon, A; Trache, L [Cyclotron Institute, Texas A and M University, College Station, TX 77843 (United States)], E-mail: jcpolf@mdanderson.org

2009-11-21

In this paper, we present results of initial measurements and calculations of prompt gamma ray spectra (produced by proton-nucleus interactions) emitted from tissue equivalent phantoms during irradiations with proton beams. Measurements of prompt gamma ray spectra were made using a high-purity germanium detector shielded either with lead (passive shielding), or a Compton suppression system (active shielding). Calculations of the spectra were performed using a model of both the passive and active shielding experimental setups developed using the Geant4 Monte Carlo toolkit. From the measured spectra it was shown that it is possible to distinguish the characteristic emission lines from the major elemental constituent atoms (C, O, Ca) in the irradiated phantoms during delivery of proton doses similar to those delivered during patient treatment. Also, the Monte Carlo spectra were found to be in very good agreement with the measured spectra providing an initial validation of our model for use in further studies of prompt gamma ray emission during proton therapy. (note)

Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

Science.gov (United States)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

2017-03-01

Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

Rock properties influencing impedance spectra (IS) studied by lab measurements on porous model systems

Energy Technology Data Exchange (ETDEWEB)

Volkmann, J.; Klitzsch, N.; Mohnke, O. [RWTH Aachen Univ. (Germany). Applied Geophysics and Geothermal Energy; Schleifer, N. [Wintershall Holding GmbH, Barnstorf (Germany)

2013-08-01

The wetting condition of reservoir rocks is a crucial parameter for the estimation of reservoir characteristics like permeability and saturation with residual oil or water. Since standard methods are often costly, at least in terms of time, we aim at assessing wettability of reservoir rocks using impedance spectroscopy (IS), a frequency dependent measurement of complex electric resistivity. This approach is promising, because IS is sensitive to the electrochemical properties of the inner surface of rocks which, on the other hand, are decisively influencing wettability. Unfortunately, there is large number of rock parameters - besides wettability - influencing the impedance spectra often not exactly known for natural rock samples. Therefore, we study model systems to improve the understanding of the underlying mechanisms and to quantify the influencing parameters. The model systems consist of sintered porous silica beads of different sizes leading to samples with different pore sizes. The main advantage of these samples compared to natural rocks is their well-defined and uniform mineralogical composition and thus their uniform electrochemical surface property. In order to distinguish pore geometry and fluid electrochemistry effects on the IS properties we measured the IS response of the fully water saturated model systems in a wide frequency range - from 1 mHz to 35 MHz - to capture different often overlapping polarization processes. With these measurements we study the influence of pore or grain size, fluid conductivity, and wettability (contact angle) on the impedance spectra. The influence of wettability was studied by modifying the originally hydrophilic inner surface into a hydrophobic state. The wettability change was verified by contact angle measurements. As results, we find pore size dependent relaxation times and salinity dependent chargeabilities for the hydrophilic samples in the low frequency range (< 10 kHz), whereas for the hydrophobic samples

IUE Archival Spectra of 31 Cygni

Directory of Open Access Journals (Sweden)

Young Woon Kang

1991-06-01

Full Text Available UV light curve of 31 Cygni has been made from the IUE high dispersion spectra. The depth of primary minimum of the light curve is 5.2 magnitudes because the B4 star's steep spectral gradient. The light curve has been analyzed by the method of Wilson and Devinney Differential Correction (WD. The radial velocities have been measured using the Mg II h lines. The spectroscopic elements have been determined by the method of WD. The change of the Mg II resonance doublet has been investigated based on the eight representative spectra taken at well distributed orbital phases.

[Study on Vis/NIR spectra detecting system for watermelons and quality predicting in motion].

Science.gov (United States)

Tian, Hai-Qing; Ying, Yi-Bin; Xu, Hui-Rong; Lu, Hui-Shan; Xie, Li-Juan

2009-06-01

To make Vis/NIR diffuse transmittance technique applied to quality prediction for watermelon in motion, the dynamic spectra detecting system was rebuilt. Spectra detecting experiments were conducted and the effects of noises caused by motion on spectra were analyzed. Then the least--square filtering method and Norris differential filtering method were adopted to eliminate the effects of noise on spectra smoothing, and statistical models between the spectra and soluble solids content were developed using partial least square method. The performance of different models was assessed in terms of correlation coefficients (r) of validation set of samples, root mean square errors of calibration (RMSEC) and root mean square errors of prediction (RMSEP). Calibration and prediction results indicated that Norris differential method was an effective method to smooth spectra and improve calibration and prediction results, especially, with r of 0.895, RMSEC of 0.549, and RMSEP of 0.760 for the calibration and prediction result of the first derivative spectra.

Classical Trajectories and Quantum Spectra

Science.gov (United States)

Mielnik, Bogdan; Reyes, Marco A.

1996-01-01

A classical model of the Schrodinger's wave packet is considered. The problem of finding the energy levels corresponds to a classical manipulation game. It leads to an approximate but non-perturbative method of finding the eigenvalues, exploring the bifurcations of classical trajectories. The role of squeezing turns out decisive in the generation of the discrete spectra.

Spatial structure of directional wave spectra in hurricanes

Science.gov (United States)

Esquivel-Trava, Bernardo; Ocampo-Torres, Francisco J.; Osuna, Pedro

2015-01-01

The spatial structure of the wave field during hurricane conditions is studied using the National Data Buoy Center directional wave buoy data set from the Caribbean Sea and the Gulf of Mexico. The buoy information, comprising the directional wave spectra during the passage of several hurricanes, was referenced to the center of the hurricane using the path of the hurricane, the propagation velocity, and the radius of the maximum winds. The directional wave spectra were partitioned into their main components to quantify the energy corresponding to the observed wave systems and to distinguish between wind-sea and swell. The findings are consistent with those found using remote sensing data (e.g., Scanning Radar Altimeter data). Based on the previous work, the highest waves are found in the right forward quadrant of the hurricane, where the spectral shape tends to become uni-modal, in the vicinity of the region of maximum winds. More complex spectral shapes are observed in distant regions at the front of and in the rear quadrants of the hurricane, where there is a tendency of the spectra to become bi- and tri-modal. The dominant waves generally propagate at significant angles to the wind direction, except in the regions next to the maximum winds of the right quadrants. Evidence of waves generated by concentric eyewalls associated with secondary maximum winds was also found. The frequency spectra display some of the characteristics of the JONSWAP spectrum adjusted by Young (J Geophys Res 111:8020, 2006); however, at the spectral peak, the similarity with the Pierson-Moskowitz spectrum is clear. These results establish the basis for the use in assessing the ability of numerical models to simulate the wave field in hurricanes.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Energy Technology Data Exchange (ETDEWEB)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

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.

ToF-SIMS images and spectra of biomimetic calcium silicate-based cements after storage in solutions simulating the effects of human biological fluids

Science.gov (United States)

Torrisi, A.; Torrisi, V.; Tuccitto, N.; Gandolfi, M. G.; Prati, C.; Licciardello, A.

2010-01-01

ToF-SIMS images were obtained from a section of a tooth, obturated by means of a new calcium-silicate based cement (wTCF) after storage for 1 month in a saline solutions (DPBS), in order to simulate the body fluid effects on the obturation. Afterwards, ToF-SIMS spectra were obtained from model samples, prepared by using the same cement paste, after storage for 1 month and 8 months in two different saline solutions (DPBS and HBSS). ToF-SIMS spectra were also obtained from fluorine-free cement (wTC) samples after storage in HBSS for 1 month and 8 months and used for comparison. It was found that the composition of both the saline solution and the cement influenced the composition of the surface of disks and that longer is the storage greater are the differences. Segregation phenomena occur both on the cement obturation of the tooth and on the surface of the disks prepared by using the same cement. Indirect evidences of formation of new crystalline phases are supplied.

An attempt at predicting blood β-hydroxybutyrate from Fourier-transform mid-infrared spectra of milk using multivariate mixed models in Polish dairy cattle.

Science.gov (United States)

Belay, T K; Dagnachew, B S; Kowalski, Z M; Ådnøy, T

2017-08-01

Fourier transform mid-infrared (FT-MIR) spectra of milk are commonly used for phenotyping of traits of interest through links developed between the traits and milk FT-MIR spectra. Predicted traits are then used in genetic analysis for ultimate phenotypic prediction using a single-trait mixed model that account for cows' circumstances at a given test day. Here, this approach is referred to as indirect prediction (IP). Alternatively, FT-MIR spectral variable can be kept multivariate in the form of factor scores in REML and BLUP analyses. These BLUP predictions, including phenotype (predicted factor scores), were converted to single-trait through calibration outputs; this method is referred to as direct prediction (DP). The main aim of this study was to verify whether mixed modeling of milk spectra in the form of factors scores (DP) gives better prediction of blood β-hydroxybutyrate (BHB) than the univariate approach (IP). Models to predict blood BHB from milk spectra were also developed. Two data sets that contained milk FT-MIR spectra and other information on Polish dairy cattle were used in this study. Data set 1 (n = 826) also contained BHB measured in blood samples, whereas data set 2 (n = 158,028) did not contain measured blood values. Part of data set 1 was used to calibrate a prediction model (n = 496) and the remaining part of data set 1 (n = 330) was used to validate the calibration models, as well as to evaluate the DP and IP approaches. Dimensions of FT-MIR spectra in data set 2 were reduced either into 5 or 10 factor scores (DP) or into a single trait (IP) with calibration outputs. The REML estimates for these factor scores were found using WOMBAT. The BLUP values and predicted BHB for observations in the validation set were computed using the REML estimates. Blood BHB predicted from milk FT-MIR spectra by both approaches were regressed on reference blood BHB that had not been used in the model development. Coefficients of determination in cross

Investigation of relations between skin cancer lesions' images and their fluorescent spectra

Science.gov (United States)

Pavlova, P.; Borisova, E.; Avramov, L.; Petkova, El.; Troyanova, P.

2010-03-01

This investigation is based on images obtained from healthy tissue and skin cancer lesions and their fluorescent spectra of cutaneous lesions derived after optical stimulation. Our analyses show that the lesions’ spectra of are different of those, obtained from normal tissue and the differences depend on the type of cancer. We use a comparison between these “healthy” and “unhealthy” spectra to define forms of variations and corresponding diseases. However, the value of the emitted light varies not only between the patients, but also depending on the position of the tested area inside of one lesion. These variations could be result from two reasons: different degree of damaging and different thickness of the suspicious lesion area. Regarded to the visible image of the lesion, it could be connected with the chroma of colour of the tested area and the lesion homogeneity that corresponds to particular disease. For our investigation, images and spectra of three non-melanoma cutanous malignant tumors are investigated, namely—basal cell carcinoma, squamous cell carcinoma, and keratoacanthoma. The images were processed obtaining the chroma by elimination of the background—healthy tissue, and applying it as a basic signal for transformation from RGB to Lab colorimetric model. The chroma of the areas of emission is compared with the relative value of fluorescence spectra. Specific spectral features are used to develop hybrid diagnostic algorithm (including image and spectral features) for differentiation of these three kinds of malignant cutaneous pathologies.

ZZ RECOIL/B, Heavy Charged Particle Recoil Spectra Library for Radiation Damage Calculation

International Nuclear Information System (INIS)

Gabriel, T.A.; Amburgey, J.D.; Greene, N.M.

1983-01-01

group structure up to 14.91 MeV is the same as the GAM-II group structure. (1) The recoil group structure used is based on equal lethargy intervals from 20 eV to 10 MeV. For elastic, inelastic, (n,2n), (n,3n), (n,np), and (n,sigma) reactions, a modified version of the XLACS module from the AMPX code system (1) was used to calculate the heavy charged-particle recoil spectra. For elastic and inelastic resolved reactions, where angular distributions are usually available, the recoil spectra were obtained in the form of a neutron-group- (gn) to-recoil group (gr) transfer matrix. For the remaining reactions given above, the recoil spectra were obtained by using a one-neutron emission model(2) and the secondary- neutron spectra (assumed to be applicable at all angles in the center-of-mass system) given in ENDF/B-IV. For neutron absorption reactions, such as (n,p), (n,sigma), etc., the methods of Doran, (2) Jenkins, (3) and Parkin and Goland (4) were used

Envelope method for background elimination from X-ray fluorescence spectra

International Nuclear Information System (INIS)

Monakhov, V.V.; Naumenko, P.A.; Chashinskaya, O.A.

2006-01-01

The influence of the background noise caused by Bremsstrahlung on the accuracy of the envelope method at x-ray fluorescence spectra processing is studied. This is carried out by the example of model spectra at different forms of Bremsstrahlung noise as well as at the presence of background noise in spectra. The interpolation by parabolic splines is used for the estimation of the error of the envelope method for the elimination of continuos background noise. It is found out that the error of the proposed method constitutes decimal parts of percent. It is shown that the envelope method is the effective technique for the elimination of the continuous Bremsstrahlung from x-ray fluorescence spectra of the first order [ru

Optical spectra of composite silver-porous silicon (Ag-pSi) nanostructure based periodical lattice

Science.gov (United States)

Amedome Min-Dianey, Kossi Aniya; Zhang, Hao-Chun; Brohi, Ali Anwar; Yu, Haiyan; Xia, Xinlin

2018-03-01

Numerical finite differential time domain (FDTD) tools were used in this study for predicting the optical characteristics through the nanostructure of composite silver-porous silicon (Ag-pSi) based periodical lattice. This is aimed at providing an interpretation of the optical spectra at known porosity in improvement of the light manipulating efficiency through a proposed structure. With boundary conditions correctly chosen, the numerical simulation was achieved using FDTD Lumerical solutions. This was used to investigate the effect of porosity and the number of layers on the reflection, transmission and absorption characteristics through a proposed structure in a visible wavelength range of 400-750 nm. The results revealed that the higher the number of layers, the lower the reflection. Also, the reflection increases with porosity increase. The transmission characteristics were the inverse to those found in the case of reflection spectra and optimum transmission was attained at high number of layers. Also, increase in porosity results in reduced transmission. Increase in porosity as well as in the number of layers led to an increase in absorption. Therefore, absorption into such structure can be enhanced by elevating the number of layers and the degree of porosity.

FIER: Software for analytical modeling of delayed gamma-ray spectra

Science.gov (United States)

Matthews, E. F.; Goldblum, B. L.; Bernstein, L. A.; Quiter, B. J.; Brown, J. A.; Younes, W.; Burke, J. T.; Padgett, S. W.; Ressler, J. J.; Tonchev, A. P.

2018-05-01

A new software package, the Fission Induced Electromagnetic Response (FIER) code, has been developed to analytically predict delayed γ-ray spectra following fission. FIER uses evaluated nuclear data and solutions to the Bateman equations to calculate the time-dependent populations of fission products and their decay daughters resulting from irradiation of a fissionable isotope. These populations are then used in the calculation of γ-ray emission rates to obtain the corresponding delayed γ-ray spectra. FIER output was compared to experimental data obtained by irradiation of a 235U sample in the Godiva critical assembly. This investigation illuminated discrepancies in the input nuclear data libraries, showcasing the usefulness of FIER as a tool to address nuclear data deficiencies through comparison with experimental data. FIER provides traceability between γ-ray emissions and their contributing nuclear species, decay chains, and parent fission fragments, yielding a new capability for the nuclear science community.

Detection of radionuclides from weak and poorly resolved spectra using Lasso and subsampling techniques

Energy Technology Data Exchange (ETDEWEB)

Bai, Er-Wei, E-mail: er-wei-bai@uiowa.edu [Department of Electrical and Computer Engineering, University of Iowa, Iowa City, IA 52242 (United States); Chan, Kung-sik, E-mail: kung-sik-chan@uiowa.edu [Department of Statistical and Actuarial Science, University of Iowa, Iowa City, IA 52242 (United States); Eichinger, William, E-mail: william-eichinger@uiowa.edu [Department of Civil and Environmental Engineering, University of Iowa, Iowa City, IA 52242 (United States); Kump, Paul [Department of Electrical and Computer Engineering, University of Iowa, Iowa City, IA 52242 (United States)

2011-10-15

We consider a problem of identification of nuclides from weak and poorly resolved spectra. A two stage algorithm is proposed and tested based on the principle of majority voting. The idea is to model gamma-ray counts as Poisson processes. Then, the average part is taken to be the model and the difference between the observed gamma-ray counts and the average is considered as random noise. In the linear part, the unknown coefficients correspond to if isotopes of interest are present or absent. Lasso types of algorithms are applied to find non-vanishing coefficients. Since Lasso or any prediction error based algorithm is inconsistent with variable selection for finite data length, an estimate of parameter distribution based on subsampling techniques is added in addition to Lasso. Simulation examples are provided in which the traditional peak detection algorithms fail to work and the proposed two stage algorithm performs well in terms of both the False Negative and False Positive errors. - Highlights: > Identification of nuclides from weak and poorly resolved spectra. > An algorithm is proposed and tested based on the principle of majority voting. > Lasso types of algorithms are applied to find non-vanishing coefficients. > An estimate of parameter distribution based on sub-sampling techniques is included. > Simulations compare the results of the proposed method with those of peak detection.

Detection of radionuclides from weak and poorly resolved spectra using Lasso and subsampling techniques

International Nuclear Information System (INIS)

Bai, Er-Wei; Chan, Kung-sik; Eichinger, William; Kump, Paul

2011-01-01

We consider a problem of identification of nuclides from weak and poorly resolved spectra. A two stage algorithm is proposed and tested based on the principle of majority voting. The idea is to model gamma-ray counts as Poisson processes. Then, the average part is taken to be the model and the difference between the observed gamma-ray counts and the average is considered as random noise. In the linear part, the unknown coefficients correspond to if isotopes of interest are present or absent. Lasso types of algorithms are applied to find non-vanishing coefficients. Since Lasso or any prediction error based algorithm is inconsistent with variable selection for finite data length, an estimate of parameter distribution based on subsampling techniques is added in addition to Lasso. Simulation examples are provided in which the traditional peak detection algorithms fail to work and the proposed two stage algorithm performs well in terms of both the False Negative and False Positive errors. - Highlights: → Identification of nuclides from weak and poorly resolved spectra. → An algorithm is proposed and tested based on the principle of majority voting. → Lasso types of algorithms are applied to find non-vanishing coefficients. → An estimate of parameter distribution based on sub-sampling techniques is included. → Simulations compare the results of the proposed method with those of peak detection.

Adsorbate reactivity and thermal mobility from simple modeling of high-resolution core-level spectra: application to O/Al(111)

International Nuclear Information System (INIS)

Schouborg, Jakob; Raarup, Merete K; Balling, Peter

2009-01-01

A high-resolution core-level spectroscopy investigation of the adsorption of oxygen on Al(111) at variable oxygen exposure demonstrates a low surface reactivity for an intensively cleaned surface. The threshold for oxide formation is as high as ∼200 L (langmuirs), at which point the coverage of the chemisorbed oxygen exceeds half a monolayer. A simple model is presented, using which it is possible to deduce the oxygen coverage from the core-level spectra and determine the initial sticking probability. For our data a value of 0.018 ± 0.004 is obtained. The changes in core-level spectra following low-temperature annealing of low-coverage O/Al(111) reflect the formation of gradually larger islands of oxygen atoms (Ostwald ripening). The island formation is consistent with a random-walk model from which the diffusion barrier can be deduced to be in the range of 0.80-0.90 eV.

Analytic models of spectral responses of fiber-grating-based interferometers on FMC theory.

Science.gov (United States)

Zeng, Xiangkai; Wei, Lai; Pan, Yingjun; Liu, Shengping; Shi, Xiaohui

2012-02-13

In this paper the analytic models (AMs) of the spectral responses of fiber-grating-based interferometers are derived from the Fourier mode coupling (FMC) theory proposed recently. The interferometers include Fabry-Perot cavity, Mach-Zehnder and Michelson interferometers, which are constructed by uniform fiber Bragg gratings and long-period fiber gratings, and also by Gaussian-apodized ones. The calculated spectra based on the analytic models are achieved, and compared with the measured cases and those on the transfer matrix (TM) method. The calculations and comparisons have confirmed that the AM-based spectrum is in excellent agreement with the TM-based one and the measured case, of which the efficiency is improved up to ~2990 times that of the TM method for non-uniform-grating-based in-fiber interferometers.

Primordial spectra from sudden turning trajectory

Science.gov (United States)

Noumi, Toshifumi; Yamaguchi, Masahide

2013-12-01

Effects of heavy fields on primordial spectra of curvature perturbations are discussed in inflationary models with a sudden turning trajectory. When heavy fields are excited after the sudden turn and oscillate around the bottom of the potential, the following two effects are generically induced: deformation of the inflationary background spacetime and conversion interactions between adiabatic and isocurvature perturbations, both of which can affect the primordial density perturbations. In this paper, we calculate primordial spectra in inflationary models with sudden turning potentials taking into account both of the two effects appropriately. We find that there are some non-trivial correlations between the two effects in the power spectrum and, as a consequence, the primordial scalar power spectrum has a peak around the scale exiting the horizon at the turn. Though both effects can induce parametric resonance amplifications, they are shown to be canceled out for the case with the canonical kinetic terms. The peak feature and the scale dependence of bispectra are also discussed.

Applying a physical continuum model to describe the broadband X-ray spectra of accreting pulsars at high luminosity

Science.gov (United States)

Pottschmidt, Katja; Hemphill, Paul B.; Wolff, Michael T.; Cheatham, Diana M.; Iwakiri, Wataru; Gottlieb, Amy M.; Falkner, Sebastian; Ballhausen, Ralf; Fuerst, Felix; Kuehnel, Matthias; Ferrigno, Carlo; Becker, Peter A.; Wood, Kent S.; Wilms, Joern

2018-01-01

A new window for better understanding the accretion onto strongly magnetized neutron stars in X-ray binaries is opening. In these systems the accreted material follows the magnetic field lines as it approaches the neutron star, forming accretion columns above the magnetic poles. The plasma falls toward the neutron star surface at near-relativistic speeds, losing energy by emitting X-rays. The X-ray spectral continua are commonly described using phenomenological models, i.e., power laws with different types of curved cut-offs at higher energies. Here we consider high luminosity pulsars. In these systems the mass transfer rate is high enough that the accreting plasma is thought to be decelerated in a radiation-dominated radiative shock in the accretion columns. While the theory of the emission from such shocks had already been developed by 2007, a model for direct comparison with X-ray continuum spectra in xspec or isis has only recently become available. Characteristic parameters of this model are the accretion column radius and the plasma temperature, among others. Here we analyze the broadband X-ray spectra of the accreting pulsars Centaurus X-3 and 4U 1626-67 obtained with NuSTAR. We present results from traditional empirical modeling as well as successfully apply the radiation-dominated radiative shock model. We also take the opportunity to compare to similar recent analyses of both sources using these and other observations.

Program package for processing energy spectra of gamma radiation

International Nuclear Information System (INIS)

Stejskalova, E.

1985-01-01

A library of programs for processing energy spectra of nuclear radiation using an ICL 4-72 computer is described. The library is available at the computer centre of the Prague universities and bears the acronym JADSPE. The programs perform the computation of positions, areas and half-widths of lines in the energy spectrum of the radiation, they give a graphic representation of the course of energy spectra on the printer and on the CALCOMP recorder; they also perform the addition or subtraction of energy spectra with possible aligning of the beginnings or ends of the spectra or of maximums of chosen lines. A model function in the form of a symmetric Gaussian function is used for the computation of parameters of spectral lines, and the variation of the background with energy is assumed to be linear. (author)

Dynamical and Radiative Properties of X-Ray Pulsar Accretion Columns: Phase-averaged Spectra

Energy Technology Data Exchange (ETDEWEB)

West, Brent F. [Department of Electrical and Computer Engineering, United States Naval Academy, Annapolis, MD (United States); Wolfram, Kenneth D. [Naval Research Laboratory (retired), Washington, DC (United States); Becker, Peter A., E-mail: bwest@usna.edu, E-mail: kswolfram@gmail.com, E-mail: pbecker@gmu.edu [Department of Physics and Astronomy, George Mason University, Fairfax, VA (United States)

2017-02-01

The availability of the unprecedented spectral resolution provided by modern X-ray observatories is opening up new areas for study involving the coupled formation of the continuum emission and the cyclotron absorption features in accretion-powered X-ray pulsar spectra. Previous research focusing on the dynamics and the associated formation of the observed spectra has largely been confined to the single-fluid model, in which the super-Eddington luminosity inside the column decelerates the flow to rest at the stellar surface, while the dynamical effect of gas pressure is ignored. In a companion paper, we have presented a detailed analysis of the hydrodynamic and thermodynamic structure of the accretion column obtained using a new self-consistent model that includes the effects of both gas and radiation pressures. In this paper, we explore the formation of the associated X-ray spectra using a rigorous photon transport equation that is consistent with the hydrodynamic and thermodynamic structure of the column. We use the new model to obtain phase-averaged spectra and partially occulted spectra for Her X-1, Cen X-3, and LMC X-4. We also use the new model to constrain the emission geometry, and compare the resulting parameters with those obtained using previously published models. Our model sheds new light on the structure of the column, the relationship between the ionized gas and the photons, the competition between diffusive and advective transport, and the magnitude of the energy-averaged cyclotron scattering cross-section.

The structure of BPS spectra

Science.gov (United States)

Longhi, Pietro

computing generating functions of 2d-4d BPS spectra, based on the topological data of an ideal triangulation of the Riemann surface defining the theory. We provide a set of building blocks and corresponding rules, from which the 2d-4d spectra of a vast class of theories can be algorithmically recovered. Finally, we present previously unpublished exact results on the BPS spectrum of the SU(2) N = 2* theory, and briefly comment on its wall crossing.

Ar 3p photoelectron sideband spectra in two-color XUV + NIR laser fields

Science.gov (United States)

Minemoto, Shinichirou; Shimada, Hiroyuki; Komatsu, Kazma; Komatsubara, Wataru; Majima, Takuya; Mizuno, Tomoya; Owada, Shigeki; Sakai, Hirofumi; Togashi, Tadashi; Yoshida, Shintaro; Yabashi, Makina; Yagishita, Akira

2018-04-01

We performed photoelectron spectroscopy using femtosecond XUV pulses from a free-electron laser and femtosecond near-infrared pulses from a synchronized laser, and succeeded in measuring Ar 3p photoelectron sideband spectra due to the two-color above-threshold ionization. In our calculations of the first-order time-dependent perturbation theoretical model based on the strong field approximation, the photoelectron sideband spectra and their angular distributions are well reproduced by considering the timing jitter between the XUV and the NIR pulses, showing that the timing jitter in our experiments was distributed over the width of {1.0}+0.4-0.2 ps. The present approach can be used as a method to evaluate the timing jitter inevitable in FEL experiments.

Secondary graviton spectra and waterfall-like fields

CERN Document Server

Giovannini, Massimo

2010-01-01

The secondary spectra of the gravitons induced by a waterfall-like field are computed and the general bounds on the spectral energy density of the tensor modes of the geometry are translated into explicit constraints on the amplitude and slope of the waterfall spectrum. The obtained results are compared with the primary gravitational wave spectra of the concordance model and of its neighboring extensions as well as with the direct Ligo/Virgo bounds on stochastic backgrounds of relic gravitons. Space-borne interferometers (such as Lisa, Bbo, Decigo) seem to be less relevant but their potential implications are briefly outlined.

New neutrino physics and the altered shapes of solar neutrino spectra

Science.gov (United States)

Lopes, Ilídio

2017-01-01

Neutrinos coming from the Sun's core have been measured with high precision, and fundamental neutrino oscillation parameters have been determined with good accuracy. In this work, we estimate the impact that a new neutrino physics model, the so-called generalized Mikheyev-Smirnov-Wolfenstein (MSW) oscillation mechanism, has on the shape of some of leading solar neutrino spectra, some of which will be partially tested by the next generation of solar neutrino experiments. In these calculations, we use a high-precision standard solar model in good agreement with helioseismology data. We found that the neutrino spectra of the different solar nuclear reactions of the pp chains and carbon-nitrogen-oxygen cycle have quite distinct sensitivities to the new neutrino physics. The He P and 8B neutrino spectra are the ones in which their shapes are more affected when neutrinos interact with quarks in addition to electrons. The shapes of the 15O and 17F neutrino spectra are also modified, although in these cases the impact is much smaller. Finally, the impact in the shapes of the P P and 13N neutrino spectra is practically negligible.

Detection and quantification of creep strain using process compensated resonance testing (PCRT) sorting modules trained with modeled resonance spectra

Science.gov (United States)

Heffernan, Julieanne; Biedermann, Eric; Mayes, Alexander; Livings, Richard; Jauriqui, Leanne; Goodlet, Brent; Aldrin, John C.; Mazdiyasni, Siamack

2018-04-01

Process Compensated Resonant Testing (PCRT) is a full-body nondestructive testing (NDT) method that measures the resonance frequencies of a part and correlates them to the part's material and/or damage state. PCRT testing is used in the automotive, aerospace, and power generation industries via automated PASS/FAIL inspections to distinguish parts with nominal process variation from those with the defect(s) of interest. Traditional PCRT tests are created through the statistical analysis of populations of "good" and "bad" parts. However, gathering a statistically significant number of parts can be costly and time-consuming, and the availability of defective parts may be limited. This work uses virtual databases of good and bad parts to create two targeted PCRT inspections for single crystal (SX) nickel-based superalloy turbine blades. Using finite element (FE) models, populations were modeled to include variations in geometric dimensions, material properties, crystallographic orientation, and creep damage. Model results were verified by comparing the frequency variation in the modeled populations with the measured frequency variations of several physical blade populations. Additionally, creep modeling results were verified through the experimental evaluation of coupon geometries. A virtual database of resonance spectra was created from the model data. The virtual database was used to create PCRT inspections to detect crystallographic defects and creep strain. Quantification of creep strain values using the PCRT inspection results was also demonstrated.

Theoretical analysis of time-dependent neutron spectra in bulk assemblies

International Nuclear Information System (INIS)

Akimoto, Tadashi; Ogawa, Yuichi; Togawa, Orihiko.

1988-01-01

Time-dependent neutron spectra in an iron assembly and in a graphite assembly are obtained with the one-dimensional S N calculation, in order an attempt to investigate the availability of these spectra to the benchmark test by the LINAC-TOF method for evaluation of nuclear data and numerical methods. The group constants are taken from the JAERI FAST SET Version 1, 2 and the ABBN SET. It was demonstrated by a sensitivity test that the time-dependent neutron spectra are sensitive to changes in the inelastic scattering cross section data in the iron assembly and to changes in the elastic scattering cross section data in the graphite assembly. Moreover, it is shown that the time-dependent spectra in the graphite assembly are sensitive to the group structure. Because some information about the neutron transport phenomena which has not been obtained in the stationary spectra is observed in the time-dependent spectra, the availability of the benchmark test based on the time-dependent spectra is indicated from the theoretical analysis. (author)

Activation method for measuring the reaction rates and studying the neutron spectra parameters, based on using the unified composition detectors

International Nuclear Information System (INIS)

Demidov, A.M.; Dikarev, V.S.; Efimov, B.V.; Ionov, V.S.; Marin, S.V.

2005-01-01

The method proposed for estimation of parameters thermal and epithermal parts of energy distribution of neutrons is described. The method based on application of activation measuring with use of unified composition detectors (UCD) and samples of fuel. The method is applicable for definition of neutron spectrum parameters and velocities of division in fuel of nuclear installations. Theoretical bases and the description of a method, expedients of manufacturing and calibration for the detectors, the experimental data, carried out in RRC KI are given and processing of experimental data, and also. The parametric model of a spectrum constructed on the basis of Westcott's formalism is described. The parameter of stiffness is entered and its role for temperature of neutron gas, spectral coefficients of isotopes of detectors, the transition area thermal and epithermal parts of neutron spectra is observationally appreciated. It is offered to confirm the found results by calculations with use of MCU Monte Carlo code [ru

Media effects on the optical absorption spectra of silver clusters embedded in rara gas matrices

International Nuclear Information System (INIS)

Fedrigo, S.; Harbich, W.; Buttet, J.

1993-01-01

The optical absorption of small mass selected Ag n -clusters (n=7, 11, 15, 21) embedded in solid Ar, Kr and Xe has been measured. The absorption spectra show 1 to 3 major peaks between 3 and 4.5 eV, depending on the cluster size. Changing the matrix gas Ar→Kr→Xe induces a redshift which is comparable for all sizes studied and does not affect the main structure of the absorption spectra. We propose a scheme to estimate the gas phase value of the absorption energies which is in fair agreement with an estimation obtained by a simple model based on a Drude metal. (author). 10 refs, 2 figs

Re-evaluation of model-based light-scattering spectroscopy for tissue spectroscopy

Science.gov (United States)

Lau, Condon; Šćepanović, Obrad; Mirkovic, Jelena; McGee, Sasha; Yu, Chung-Chieh; Fulghum, Stephen; Wallace, Michael; Tunnell, James; Bechtel, Kate; Feld, Michael

2009-01-01

Model-based light scattering spectroscopy (LSS) seemed a promising technique for in-vivo diagnosis of dysplasia in multiple organs. In the studies, the residual spectrum, the difference between the observed and modeled diffuse reflectance spectra, was attributed to single elastic light scattering from epithelial nuclei, and diagnostic information due to nuclear changes was extracted from it. We show that this picture is incorrect. The actual single scattering signal arising from epithelial nuclei is much smaller than the previously computed residual spectrum, and does not have the wavelength dependence characteristic of Mie scattering. Rather, the residual spectrum largely arises from assuming a uniform hemoglobin distribution. In fact, hemoglobin is packaged in blood vessels, which alters the reflectance. When we include vessel packaging, which accounts for an inhomogeneous hemoglobin distribution, in the diffuse reflectance model, the reflectance is modeled more accurately, greatly reducing the amplitude of the residual spectrum. These findings are verified via numerical estimates based on light propagation and Mie theory, tissue phantom experiments, and analysis of published data measured from Barrett’s esophagus. In future studies, vessel packaging should be included in the model of diffuse reflectance and use of model-based LSS should be discontinued. PMID:19405760

Exponential power spectra, deterministic chaos and Lorentzian pulses in plasma edge dynamics

International Nuclear Information System (INIS)

Maggs, J E; Morales, G J

2012-01-01

Exponential spectra have been observed in the edges of tokamaks, stellarators, helical devices and linear machines. The observation of exponential power spectra is significant because such a spectral character has been closely associated with the phenomenon of deterministic chaos by the nonlinear dynamics community. The proximate cause of exponential power spectra in both magnetized plasma edges and nonlinear dynamics models is the occurrence of Lorentzian pulses in the time signals of fluctuations. Lorentzian pulses are produced by chaotic behavior in the separatrix regions of plasma E × B flow fields or the limit cycle regions of nonlinear models. Chaotic advection, driven by the potential fields of drift waves in plasmas, results in transport. The observation of exponential power spectra and Lorentzian pulses suggests that fluctuations and transport at the edge of magnetized plasmas arise from deterministic, rather than stochastic, dynamics. (paper)

Vibration spectra of single atomic nanocontacts

International Nuclear Information System (INIS)

Bourahla, B; Khater, A; Rafil, O; Tigrine, R

2006-01-01

This paper introduces a simple model for an atomic nanocontact, where its mechanical properties are analysed by calculating numerically the local spectral properties at the contact atom and the nearby atoms. The standard methodology for calculating phonon spectral densities is extended to enable the calculation of localized contact modes and local density of states (DOS). The model system considered for the nanocontact consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. The matching method is used, in the harmonic approximation, to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous nanocontact domain. The Green's functions yield the vibration spectra and the DOS for the atomic sites. These are numerically calculated for different cases of elastic hardening and softening of the nanocontact domain. The purpose is to investigate how the local dynamics respond to local changes in the elastic environment. The analysis of the spectra and of the DOS identifies characteristic features and demonstrates the central role of a core subset of these sites for the dynamics of the nanocontact. The system models a situation which may be appropriate for contact atomic force microscopy

A new hybrid double divisor ratio spectra method for the analysis of ternary mixtures

Science.gov (United States)

Youssef, Rasha M.; Maher, Hadir M.

2008-10-01

A new spectrophotometric method was developed for the simultaneous determination of ternary mixtures, without prior separation steps. This method is based on convolution of the double divisor ratio spectra, obtained by dividing the absorption spectrum of the ternary mixture by a standard spectrum of two of the three compounds in the mixture, using combined trigonometric Fourier functions. The magnitude of the Fourier function coefficients, at either maximum or minimum points, is related to the concentration of each drug in the mixture. The mathematical explanation of the procedure is illustrated. The method was applied for the assay of a model mixture consisting of isoniazid (ISN), rifampicin (RIF) and pyrazinamide (PYZ) in synthetic mixtures, commercial tablets and human urine samples. The developed method was compared with the double divisor ratio spectra derivative method (DDRD) and derivative ratio spectra-zero-crossing method (DRSZ). Linearity, validation, accuracy, precision, limits of detection, limits of quantitation, and other aspects of analytical validation are included in the text.

On the acceptor-related photoluminescence spectra of GaAs quantum-wire microcrystals: A model calculation

International Nuclear Information System (INIS)

Oliveira, L.E.; Porras Montenegro, N.; Latge, A.

1992-07-01

The acceptor-related photoluminescence spectrum of a GaAs quantum-wire microcrystal is theoretically investigated via a model calculation within the effective-mass approximation, with the acceptor envelope wave functions and binding energies calculated through a variational procedure. Typical theoretical photoluminescence spectra show two peaks associated to transitions from the n = 1 conduction subband electron gas to acceptors at the on-center and on-edge positions in the wire in good agreement with the recent experimental results by Hirum et al. (Appl. Phys. Lett. 59, 431 (1991)). (author). 14 refs, 3 figs

Spectra of late type dwarf stars of known abundance for stellar population models

Science.gov (United States)

Oconnell, R. W.

1990-01-01

The project consisted of two parts. The first was to obtain new low-dispersion, long-wavelength, high S/N IUE spectra of F-G-K dwarf stars with previously determined abundances, temperatures, and gravities. To insure high quality, the spectra are either trailed, or multiple exposures are taken within the large aperture. Second, the spectra are assembled into a library which combines the new data with existing IUE Archive data to yield mean spectral energy distributions for each important type of star. My principal responsibility is the construction and maintenance of this UV spectral library. It covers the spectral range 1200-3200A and is maintained in two parts: a version including complete wavelength coverage at the full spectral resolution of the Low Resolution cameras; and a selected bandpass version, consisting of the mean flux in pre-selected 20A bands. These bands are centered on spectral features or continuum regions of special utility - e.g. the C IV lambda 1550 or Mg II lambda 2800 feature. In the middle-UV region, special emphasis is given to those features (including continuum 'breaks') which are most useful in the study of F-G-K star spectra in the integrated light of old stellar populations.

Observing the Spectra of MEarth and TRAPPIST Planets with JWST

Science.gov (United States)

Morley, Caroline; Kreidberg, Laura; Rustamkulov, Zafar; Robinson, Tyler D.; Fortney, Jonathan J.

2017-10-01

During the past two years, nine planets close to Earth in radius have been discovered around nearby M dwarfs cooler than 3300 K. These planets include the 7 planets in the TRAPPIST-1 system and two planets discovered by the MEarth survey, GJ 1132b and LHS 1140b (Dittmann et al. 2017; Berta-Thompson et al. 2015; Gillon et al. 2017). These planets are the smallest planets discovered to date that will be amenable to atmospheric characterization with JWST. They span equilibrium temperatures from ˜130 K to >500 K, and radii from 0.7 to 1.43 Earth radii. Some of these planets orbit as distances potentially amenable to surface liquid water, though the actual surface temperatures will depend strongly on the albedo of the planet and the thickness and composition of its atmosphere. The stars they orbit also vary in activity levels, from the quiet LHS 1140b host star to the more active TRAPPIST-1 host star. This set of planets will form the testbed for our first chance to study the diversity of atmospheres around Earth-sized planets. Here, we will present model spectra of these 9 planets, varying the composition and the surface pressure of the atmosphere. We base our elemental compositions on three outcomes of planetary atmosphere evolution in our own solar system: Earth, Titan, and Venus. We calculate the molecular compositions in chemical equilibrium. We present both thermal emission spectra and transmission spectra for each of these objects, and make predictions for the observability of these spectra with different instrument modes with JWST.

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.

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...

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.

Recommendations for the presentation of infrared absorption spectra in data collections condensed phases

CERN Document Server

Becker, E D

2013-01-01

Recommendations for the Presentation of Infrared Absorption Spectra in Data Collections-A. Condensed Phases presents the recommendations related to the infrared spectra of condensed phase materials that are proposed for permanent retention in data collections. These recommendations are based on two reports published by the Coblentz Society. This book emphasizes the three levels of quality evaluation for infrared spectra as designated by the Coblentz Society, including critically defined physical data, research quality analytical spectra, and approved analytical spectra. This text discusses the

Frequency domain fatigue damage estimation methods suitable for deterministic load spectra

Energy Technology Data Exchange (ETDEWEB)

Henderson, A.R.; Patel, M.H. [University Coll., Dept. of Mechanical Engineering, London (United Kingdom)

2000-07-01

The evaluation of fatigue damage due to load spectra, directly in the frequency domain, is a complex phenomena but with the benefit of significant computation time savings. Various formulae have been suggested but have usually relating to a specific application only. The Dirlik method is the exception and is applicable to general cases of continuous stochastic spectra. This paper describes three approaches for evaluating discrete deterministic load spectra generated by the floating wind turbine model developed the UCL/RAL research project. (Author)

Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 μm. III: atmospheric emission spectra

International Nuclear Information System (INIS)

Niro, F.; Clarmann, T. von; Jucks, K.; Hartmann, J.-M.

2005-01-01

A theoretical model for the prediction of CO 2 absorption in both central and wing regions of infrared absorption bands was presented in the companion paper I. It correctly accounts for line-mixing effects and was validated by comparisons with laboratory spectra in the 600-1000 cm -1 region. This quality was confirmed using atmospheric transmissions measured by solar occultation experiments in the second paper. The present work completes these studies by now considering atmospheric emission in the 10-20 μm range. Comparisons are made between computed atmospheric radiances and measurements obtained using four different Fourier transform experiments collecting spectra for nadir, up-looking, as well as limb (from balloon and satellite) geometries. Our results confirm that using a Voigt model can lead to very large errors that affect the spectrum more than 300 cm -1 away from the center of the CO 2 ν 2 band. They also demonstrate the capability of our model to represent accurately the radiances in the entire region for a variety of atmospheric paths. This success opens interesting perspectives for the sounding of pressure and temperature profiles, particularly at low altitudes. Another benefit of the quality of the model should be an increased accuracy in the retrieval of atmospheric state parameters from broad features in the measured spectra (clouds, aerosols, heavy trace gases)

Variations on supersymmetry breaking and neutrino spectra

International Nuclear Information System (INIS)

Borzumati, F.; Hamaguchi, K.; Nomura, Y.; Yanagida, T.

2000-01-01

The problem of generating light neutrinos within supersymmetric models is discussed. It is shown that the hierarchy of scales induced by supersymmetry breaking can give rise to suppression factors of the correct order of magnitude to produce experimentally allowed neutrino spectra

Spectra of Graphs

NARCIS (Netherlands)

Brouwer, A.E.; Haemers, W.H.

2012-01-01

This book gives an elementary treatment of the basic material about graph spectra, both for ordinary, and Laplace and Seidel spectra. The text progresses systematically, by covering standard topics before presenting some new material on trees, strongly regular graphs, two-graphs, association

Chiral primordial blue tensor spectra from the axion-gauge couplings

Energy Technology Data Exchange (ETDEWEB)

Obata, Ippei, E-mail: obata@tap.scphys.kyoto-u.ac.jp [Department of Physics, Kyoto University, Kyoto, 606-8502 (Japan)

2017-06-01

We suggest the new feature of primordial gravitational waves sourced by the axion-gauge couplings, whose forms are motivated by the dimensional reduction of the form field in the string theory. In our inflationary model, as an inflaton we adopt two types of axion, dubbed the model-independent axion and the model-dependent axion, which couple with two gauge groups with different sign combination each other. Due to these forms both polarization modes of gauge fields are amplified and enhance both helicies of tensor modes during inflation. We point out the possibility that a primordial blue-tilted tensor power spectra with small chirality are provided by the combination of these axion-gauge couplings, intriguingly both amplitudes and chirality are potentially testable by future space-based gravitational wave interferometers such as DECIGO and BBO project.

Decomposition of continuum {gamma}-ray spectra using synthesized response matrix

Energy Technology Data Exchange (ETDEWEB)

Jandel, M.; Morhac, M.; Kliman, J.; Krupa, L.; Matousek, V. E-mail: vladislav.matousek@savba.sk; Hamilton, J.H.; Ramayya, A.V

2004-01-01

The efficient methods of decomposition of {gamma}-ray spectra, based on the Gold algorithm, are presented. They use a response matrix of Gammasphere, which was obtained by synthesis of simulated and interpolated response functions using a new developed interpolation algorithm. The decomposition method has been applied to the measured spectra of {sup 152}Eu and {sup 56}Co. The results show a very effective removal of the background counts and their concentration into the corresponding photopeaks. The peak-to-total ratio in the spectra achieved after applying the decomposition method is in the interval 0.95-0.99. In addition, a new advanced algorithm of the 'boosted' decomposition has been proposed. In the spectra obtained after applying the boosted decomposition to the measured spectra, very narrow photopeaks are observed with the counts concentrated to several channels.

Solid state NMR of proteins at high MAS frequencies: symmetry-based mixing and simultaneous acquisition of chemical shift correlation spectra

International Nuclear Information System (INIS)

Bellstedt, Peter; Herbst, Christian; Häfner, Sabine; Leppert, Jörg; Görlach, Matthias; Ramachandran, Ramadurai

2012-01-01

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′C and 3D C′NCA with sequential 13 C acquisitions, 3D NHH and 3D NC′H with sequential 1 H acquisitions and 3D CANH and 3D C’NH with broadband 13 C– 15 N mixing are demonstrated using microcrystalline samples of the β1 immunoglobulin binding domain of protein G (GB1) and the chicken α-spectrin SH3 domain.

Crustal geomagnetic field - Two-dimensional intermediate-wavelength spatial power spectra

Science.gov (United States)

Mcleod, M. G.

1983-01-01

Two-dimensional Fourier spatial power spectra of equivalent magnetization values are presented for a region that includes a large portion of the western United States. The magnetization values were determined by inversion of POGO satellite data, assuming a magnetic crust 40 km thick, and were located on an 11 x 10 array with 300 km grid spacing. The spectra appear to be in good agreement with values of the crustal geomagnetic field spatial power spectra given by McLeod and Coleman (1980) and with the crustal field model given by Serson and Hannaford (1957). The spectra show evidence of noise at low frequencies in the direction along the satellite orbital track (N-S). indicating that for this particular data set additional filtering would probably be desirable. These findings illustrate the value of two-dimensional spatial power spectra both for describing the geomagnetic field statistically and as a guide for diagnosing possible noise sources.

Preventive efficacy of NexGard Spectra® against Dipylidium caninum infection in dogs using a natural flea (Ctenocephalides felis) infestation model.

Science.gov (United States)

Beugnet, Frédéric; Meyer, Leon; Fourie, Josephus; Larsen, Diane

2017-01-01

The efficacy of a monthly oral endectocide product, NexGard Spectra ® (Merial), a combination of afoxolaner and milbemycin oxime, was evaluated in a flea (Ctenocephalides felis) challenge model for the prevention of Dipylidium caninum tapeworm infection in dogs. The efficacy of treatment with NexGard Spectra ® was assessed in 10 dogs following weekly flea infestation with metacestode naturally infected fleas and compared with that in 10 untreated control dogs. The 100 fleas deposited weekly on each dog were not removed until Day 35, allowing enough time for their ingestion. The microscopical analysis of 30 fleas from the flea batches before each weekly challenge demonstrated that 10-33% of the fleas were infected by D. caninum cysticercoid larvae. The arithmetic mean flea count recorded was 47.7 for the 10 untreated dogs and 0 for the 10 treated dogs at Day 35. Based on the daily collection of expelled D. caninum proglottids by dogs during the 70 days of the study, 70% (7/10) of the control dogs and 0% (0/10) of the treated dogs were infected with D. caninum (p caninum infestation. No treatment-related adverse events were observed in dogs during this study. © F. Beugnet et al., published by EDP Sciences, 2017.

Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium: The Chandra Grating Spectra of XTE J1817-330

Science.gov (United States)

Gatuzz, E.; Garcia, J.; Menodza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

2013-01-01

We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra towards the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption model that takes into account the pileup effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 A) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain: a column density of N(sub H) = 1.38 +/- 0.01 x 10(exp 21) cm(exp -2); ionization parameter of log xi = .2.70 +/- 0.023; oxygen abundance of A(sub O) = 0.689(exp +0.015./-0.010); and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval (1998), a rescaling with the revision by Asplund et al. (2009) yields A(sub O) = 0.952(exp +0.020/-0.013, a value close to solar that reinforces the new standard. We identify several atomic absorption lines.K-alpha , K-beta, and K-gamma in O I and O II; and K-alpha in O III, O VI, and O VII--last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n greater than 2 associated to ISM cold absorption.

Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium:. [The Chandra Grating Spectra of XTE J1817-330

Science.gov (United States)

Gatuzz, E.; Garcia, J.; Mendoza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

2013-01-01

We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 Angstrom broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 Angstroms) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the xstar code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N(sub H) = 1.38 +/- 0.01 × 10(exp 21) cm(exp -2); an ionization parameter of log xi = -2.70 +/- 0.023; an oxygen abundance of A(sub O) = 0.689 (+0.015/-0.010); and ionization fractions of O(sub I)/O = 0.911, O(sub II)/O = 0.077, and O(sub III)/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse & Sauval, a rescaling with the revision by Asplund et al. yields A(sub O) = 0.952(+0.020/-0.013), a value close to solar that reinforces the new standard.We identify several atomic absorption lines-K(alpha), K(beta), and K(gamma) in O(sub I) and O(sub II) and K(alpha) in O(sub III), O(sub VI), and O(sub VII)-the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n greater than 2 associated with ISM cold absorption.

A Study of Precataclysmic Binaries Through Theoretic Modeling of Light Curves and Spectra

Science.gov (United States)

Mitrofanova, A. A.; Shimansky, V. V.; Borisov, N. V.

2017-06-01

The article presents results of three pre-cataclysmic binaries (PN G068.1+11.0, TW Crv and RE J2013+4002) investigation. Spectroscopic and photometric observations were obtained on BTA and Zeiss-1000 of SAO RAS and on RTT-150. We used the modeling of light curves and spectra to determine the fundamental parameters for all three systems. The PN G068.1+11.0 parameters were obtained with the use of the evolutionary tracks for the nuclei of planetary nebulae of different masses. According to the results of the study, it was found that the secondary components of PN G068.1+11.0 and TW Crv have luminosity excess, but secondary component of RE J2013+4002 doesn't have one.

The Effect of Stellar Contamination on Transmission Spectra of Low-mass Exoplanets

Science.gov (United States)

Rackham, Benjamin V.; Apai, Daniel; Giampapa, Mark S.

2017-10-01

Transmission spectroscopy offers the exciting possibility of studying terrestrial exoplanet atmospheres in the near-term future. The Transiting Exoplanet Survey Satellite (TESS), scheduled for launch next year, is expected to discover thousands of transiting exoplanets around bright host stars, including an estimated twenty habitable zone super-Earths. The brightness of the TESS host stars, combined with refined observational strategies and near-future facilities, will enable searches for atmospheric signatures from smaller and cooler exoplanets. These observations, however, will be increasingly subject to noise introduced by heterogeneities in the host star photospheres, such as star spots and faculae. In short, the transmission spectroscopy method relies on the assumption that the spectrum of the transit chord does not differ from that of the integrated stellar disk or, if it does, the contribution of photospheric heterogeneities to the transmission spectrum can be constrained by variability monitoring. However, any axisymmetric populations of spots and faculae will strongly affect transmission spectra, and their presence cannot be deduced from monitoring efforts. A clear need exists for a more robust understanding of stellar contamination on transmission spectra. Here we summarize our work on the impact of heterogeneous stellar photospheres on transmission spectra and detail implications for atmospheric characterization efforts. By modeling spot and faculae distributions in stellar photospheres, we find that spot-covering fractions extrapolated from observed variability amplitudes are significantly underestimated. Likewise, corrections based on variability monitoring likely fall short of the actual stellar spectral contamination. We provide examples of contamination spectra for typical levels of stellar activity across a range of spectral types. For M dwarfs, molecular absorption features in spots and faculae can imprint apparent features in transmission spectra

[Modeling of sugar content based on NIRS during cider-making fermentation].

Science.gov (United States)

Peng, Bang-Zhu; Yue, Tian-Li; Yuan, Ya-Hong; Gao, Zhen-Peng

2009-03-01

The sugar content and the matrix always are being changed during cider-making fermentation. In order to measure and monitor sugar content accurately and rapidly, it is necessary for the spectra to be sorted. Calibration models were established at different fermentation stages based on near infrared spectroscopy with artificial neural network. NIR spectral data were collected in the spectral region of 12 000-4 000 cm(-1) for the next analysis. After the different conditions for modeling sugar content were analyzed and discussed, the results indicated that the calibration models developed by the spectral data pretreatment of straight line subtraction(SLS) in the characteristic absorption spectra ranges of 7 502-6 472.1 cm(-1) at stage I and 6 102-5 446.2 cm(-1) at stage II were the best for sugar content. The result of comparison of different data pretreatment methods for establishing calibration model showed that the correlation coefficients of the models (R2) for stage I and II were 98.93% and 99.34% respectively and the root mean square errors of cross validation(RMSECV) for stage I and II were 4.42 and 1.21 g x L(-1) respectively. Then the models were tested and the results showed that the root mean square error of prediction (RMSEP) was 4.07 g x L(-1) and 1.13 g x L(-1) respectively. These demonstrated that the models the authors established are very well and can be applied to quick determination and monitoring of sugar content during cider-making fermentation.

Creation of n-dimension spectra, projection and visualization of sub-volumes

International Nuclear Information System (INIS)

Be, M.M.

1980-06-01

A data base has been created which allows the processing of multiparameter data (five at most) resulting from nuclear physics experiments, with help of a CII 10 020 computer. From this basis one can set conditions on the various parameters and thus obtain one to five monoparametric spectra and one to four bidimensional spectra which are created simultaneously. These mono- and bidimensional spectra can be visualized as soon as their extraction ends up [fr

Analysis of gamma spectra with a HP calcultor

International Nuclear Information System (INIS)

Rocc, H.C.

1978-01-01

Three programs for the analysis of gamma spectra, specially useful for neutron activation analysis, were adapted and tested. The equipment used is a Hewlett-Packard, model 9810-A desk-computer, supplied with punched tape reader, additional memory in magnetic tape and plotter, being the system capacity 111 numerical registers and 2036 programme steps. The first programme allows automatic photopeak detection in spectra up to 4096 channels, obtained with Ge(Li) detectors,generating the corresponding background radiation line. The areas and their standard deviations are calculated and the spectrum and background can be plotted [pt

ANA - a program for evaluation of gamma spectra from environmental samples

International Nuclear Information System (INIS)

Mishev, P.

1993-01-01

The program aims at for evaluation of gamma spectra, collected in different multichannel analyzers. It provides file format conversion from most popular file spectra formats. The program includes: spectra visualization; energy and shape calibration; efficiency calibration; automatic peak search; resolving of multiplets and peak calculations, based on program KATOK; isotope library; isotope identification and activity calculations. Three types of efficiency calibrations are possible: spline approximation; two branches logarithmic approximation; and polynomial approximation based on orthonormal polynomials. The suggestions of the International Atomic Energy Agency were taken into account in development of the algorithms. The program allows batch spectra processing appropriate for routine tasks and user controlled evaluations. Calculations of lower detection limits of some user defined isotopes are also possible. The program calculates precisely the statistical uncertainties of the final results. The error sources taken into account are: standard source activity errors, efficiency approximation errors and current measurement errors. (author)

Heavy meson mass spectra by general relativistic methods

International Nuclear Information System (INIS)

Italiano, A.; Lattuada, M.; Maccarrone, G.D.; Recami, E.; Riggi, F.; Vinciguerra, D.

1984-01-01

By applying the classical methods of general relativity to elementary particles one can get, in a natural way, the observed confinement of their constituents, avoiding any recourse to phenome-nological models such as bag model and allowing the deduction of the heavy meson (i.e. charmonium (J/psi) and bottomium (UPSILON)) mass spectra

Library search with regular reflectance IR spectra