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Sample records for model spectra based

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

    NARCIS (Netherlands)

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

    2009-01-01

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

  2. Electronic Raman spectra in iron-based superconductors with two-orbital model

    International Nuclear Information System (INIS)

    Lu Hongyan; Wang Da; Chen San; Wang Wei; Gong Pifeng

    2011-01-01

    Electronic Raman spectra were calculated in orbital space in a microscopic theory. Both Raman spectra and spectra weight were presented. Raman spectra for the gap symmetries are different from each other. The results can help decide the gap symmetry by comparing with experiments. Electronic Raman spectra in iron-based superconductors with two-orbital model is discussed. In the orbital space, some possible pairing symmetries of the gap are selected. To further discriminate them, electronic Raman spectra and spectra weight at Fermi surface (FS) which helps understand the Raman spectra are calculated in each case. From the low energy threshold, the number of Raman peaks, and the low frequency power law behavior, we can judge whether it is full gap or nodal gap, and even one gap or multi-gaps. The results provide useful predictions for comparison with experiments.

  3. Surface Stokes drift in the Baltic Sea based on modelled wave spectra

    Science.gov (United States)

    Tuomi, Laura; Vähä-Piikkiö, Olga; Alenius, Pekka; Björkqvist, Jan-Victor; Kahma, Kimmo K.

    2018-01-01

    The Stokes drift is an important component in the surface drift. We used the wave model WAM to evaluate the mean values and exceedance probabilities of the surface Stokes drift in the Baltic Sea. As there is no direct way to verify the accuracy of the modelled Stokes drift, we compared the bulk parameters calculated by the wave model against buoy measurements to ensure the quality of the wave hindcast. Furthermore, we evaluated the surface Stokes drift from measured wave spectra to assess the accuracy of the modelled surface Stokes drift. The importance of the Stokes drift as a component of the total surface drift was evaluated by calculating the hindcast mean values and percentiles of the surface Stokes drift. The mean values were between 0.08 and 0.10 ms-1 in the open sea areas, thus being of the same order of magnitude as the mean wind shear currents. The highest values of the surface Stokes drift were slightly larger than 0.6 ms-1. The comparison of modelled Stokes drift values to estimates obtained from measured spectra suggests that the mean values are well represented by the model. However, the higher modelled values are most likely slightly too large because the wave energy was overestimated during high wind situations in some of the sub-basins, such as the Gulf of Finland. A comparison to a drifter experiment showed that use of the Stokes drift improves the estimate of both the drift speed and the direction in the Gulf of Finland. Parameterised methods to evaluate the Stokes drift that are used, e.g. in currently available Baltic Sea drift models, overestimate the smaller values (under 0.3 ms-1) and underestimate the larger values of the Stokes drift compared to the values calculated by the wave model. The modelled surface Stokes drift direction mostly followed the forcing wind direction. This was the case even in the Gulf of Finland, where the direction of the wind and the waves can differ considerably.

  4. Calibration model transfer for near-infrared spectra based on canonical correlation analysis.

    Science.gov (United States)

    Fan, Wei; Liang, Yizeng; Yuan, Dalin; Wang, Jiajun

    2008-08-08

    In order to solve the calibration transformation problem in near-infrared (NIR) spectroscopy, a method based on canonical correlation analysis (CCA) for calibration model transfer is developed in this work. Two real NIR data sets were tested. A comparative study between the proposed method and piecewise direct standardization (PDS) was conducted. It is shown that the transfer results obtained with the proposed method based on CCA were better than those obtained by PDS when the subset had sufficient samples.

  5. 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

  6. Comparison of Shuttle Imaging Radar-B ocean wave image spectra with linear model predictions based on aircraft measurements

    Science.gov (United States)

    Monaldo, Frank M.; Lyzenga, David R.

    1988-01-01

    During October 1984, coincident Shuttle Imaging Radar-B synthetic aperture radar (SAR) imagery and wave measurements from airborne instrumentation were acquired. The two-dimensional wave spectrum was measured by both a radar ocean-wave spectrometer and a surface-contour radar aboard the aircraft. In this paper, two-dimensional SAR image intensity variance spectra are compared with these independent measures of ocean wave spectra to verify previously proposed models of the relationship between such SAR image spectra and ocean wave spectra. The results illustrate both the functional relationship between SAR image spectra and ocean wave spectra and the limitations imposed on the imaging of short-wavelength, azimuth-traveling waves.

  7. Discriminating model for diagnosis of basal cell carcinoma and melanoma in vitro based on the Raman spectra of selected biochemicals

    Science.gov (United States)

    Silveira, Landulfo; Silveira, Fabrício Luiz; Bodanese, Benito; Zângaro, Renato Amaro; Pacheco, Marcos Tadeu T.

    2012-07-01

    Raman spectroscopy has been employed to identify differences in the biochemical constitution of malignant [basal cell carcinoma (BCC) and melanoma (MEL)] cells compared to normal skin tissues, with the goal of skin cancer diagnosis. We collected Raman spectra from compounds such as proteins, lipids, and nucleic acids, which are expected to be represented in human skin spectra, and developed a linear least-squares fitting model to estimate the contributions of these compounds to the tissue spectra. We used a set of 145 spectra from biopsy fragments of normal (30 spectra), BCC (96 spectra), and MEL (19 spectra) skin tissues, collected using a near-infrared Raman spectrometer (830 nm, 50 to 200 mW, and 20 s exposure time) coupled to a Raman probe. We applied the best-fitting model to the spectra of biochemicals and tissues, hypothesizing that the relative spectral contribution of each compound to the tissue Raman spectrum changes according to the disease. We verified that actin, collagen, elastin, and triolein were the most important biochemicals representing the spectral features of skin tissues. A classification model applied to the relative contribution of collagen III, elastin, and melanin using Euclidean distance as a discriminator could differentiate normal from BCC and MEL.

  8. Extracting Optical Fiber Background from Surface-Enhanced Raman Spectroscopy Spectra Based on Bi-Objective Optimization Modeling.

    Science.gov (United States)

    Huang, Jie; Shi, Tielin; Tang, Zirong; Zhu, Wei; Liao, Guanglan; Li, Xiaoping; Gong, Bo; Zhou, Tengyuan

    2017-08-01

    We propose a bi-objective optimization model for extracting optical fiber background from the measured surface-enhanced Raman spectroscopy (SERS) spectrum of the target sample in the application of fiber optic SERS. The model is built using curve fitting to resolve the SERS spectrum into several individual bands, and simultaneously matching some resolved bands with the measured background spectrum. The Pearson correlation coefficient is selected as the similarity index and its maximum value is pursued during the spectral matching process. An algorithm is proposed, programmed, and demonstrated successfully in extracting optical fiber background or fluorescence background from the measured SERS spectra of rhodamine 6G (R6G) and crystal violet (CV). The proposed model not only can be applied to remove optical fiber background or fluorescence background for SERS spectra, but also can be transferred to conventional Raman spectra recorded using fiber optic instrumentation.

  9. A Polarized Atmospheric Radiative Transfer Model for Calculations of Spectra of the Stokes Parameters of Shortwave Radiation Based on the Line-by-Line and Monte Carlo Methods

    Directory of Open Access Journals (Sweden)

    Boris Fomin

    2012-10-01

    Full Text Available This paper presents a new version of radiative transfer model called the Fast Line-by-Line Model (FLBLM, which is based on the Line-by-Line (LbL and Monte Carlo (MC methods and rigorously treats particulate and molecular scattering alongside absorption. The advantage of this model consists in the use of the line-by-line model that allows for the computing of high-resolution spectra quite quickly. We have developed the model by taking into account the polarization state of light and carried out some validations by comparison against benchmark results. FLBLM calculates the Stokes parameters spectra of shortwave radiation in vertically inhomogeneous atmospheres. This update makes the model applicable for the assessment of cloud and aerosol influence on radiances as measured by the SW high-resolution polarization spectrometers. In sample results we demonstrate that the high-resolution spectra of the Stokes parameters contain more detailed information about clouds and aerosols than the medium- and low-resolution spectra wherein lines are not resolved. The presented model is rapid enough for many practical applications (e.g., validations and might be useful especially for the remote sensing. FLBLM is suitable for development of the reliable technique for retrieval of optical and microphysical properties of clouds and aerosols from high-resolution satellites data.

  10. PCA: Principal Component Analysis for spectra modeling

    Science.gov (United States)

    Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-07-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

  11. Modelling of SH- and P-SV-wave fields and seismic microzonation based on response spectra for Talchir basin, India

    International Nuclear Information System (INIS)

    Mohanty, W.K.; Yanger Walling, M.; Vaccari, F.; Tripathy, T.; Panza, G.F.

    2008-02-01

    The P-SV- and SH-wave field in the Talchir basin is simulated along eight profiles: four profiles strike across the basin and the other four are along the basin. The hybrid method, which combines two computational techniques, modal Summation and finite differences, is used to produce multiphase synthetic seismograms. An M = 6 earthquake is considered, with hypocenter along the North Orissa Boundary Fault (NOBF) at a depth of 5 km and with the focal mechanisms parameters: dip = 90 deg., strike = 160 deg. and rake = 180 deg. The peak acceleration (AMAX) along each profile is determined considering the maximum acceleration obtained at the horizontal components. The response spectra ratio (RSR) as a function of frequency is computed for the eight profiles and the higher amplification is seen to increase in correspondence with the thicker sedimentary cover, especially for the radial component. Higher site amplification for all the profiles is observed in the frequency range from 0.5 to 1.4 Hz. To validate the obtained site-effects, the sources, for the profiles across the basin, are placed near to the southern end of the profile and the site amplifications are recomputed. Even if the spatial distribution of AMAX is mainly controlled by the epicentral distance, i.e. the geometrical spreading prevails on local soil effects, the RSR shows a pattern that can be easily correlated with the local site conditions. The RSR at the intersection of the profiles is dependent not only upon the local lithology and sediment thickness but also upon the epicentral distance. The Talchir basin is classified into three zones based on the RSR values: low RSR zone (1.0 - 1.9), intermediate RSR zone (2.0 - 2.8) and high RSR zone (2.9 - 5.2). The PGA estimated for the bedrock model by Bhatia et al. (1999) for the study region is around 0.05 to 0.10 g while the Indian seismic zonation map estimated it to be in the range from 0.1 to 0.2g. In the present study, that considers the effects of

  12. Kalman filtering and smoothing for model-based signal extraction that depend on time-varying spectra

    NARCIS (Netherlands)

    Koopman, S.J.; Wong, S.Y.

    2011-01-01

    We develop a flexible semi-parametric method for the introduction of time-varying parameters in a model-based signal extraction procedure. Dynamic model specifications for the parameters in the model are not required. We show that signal extraction based on Kalman filtering and smoothing can be made

  13. Spectra of coset sigma models

    International Nuclear Information System (INIS)

    Candu, Constantin; Mitev, Vladimir; Humboldt-Universitaet, Berlin; Schomerus, Volker

    2013-08-01

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

  14. Spectra of coset sigma models

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-08-15

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

  15. Students' Mental Models of Atomic Spectra

    Science.gov (United States)

    Körhasan, Nilüfer Didis; Wang, Lu

    2016-01-01

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

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

    Science.gov (United States)

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

    2015-09-01

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

  17. A method to generate equivalent energy spectra and filtration models based on measurement for multidetector CT Monte Carlo dosimetry simulations

    International Nuclear Information System (INIS)

    Turner, Adam C.; Zhang Di; Kim, Hyun J.; DeMarco, John J.; Cagnon, Chris H.; Angel, Erin; Cody, Dianna D.; Stevens, Donna M.; Primak, Andrew N.; McCollough, Cynthia H.; McNitt-Gray, Michael F.

    2009-01-01

    The purpose of this study was to present a method for generating x-ray source models for performing Monte Carlo (MC) radiation dosimetry simulations of multidetector row CT (MDCT) scanners. These so-called ''equivalent'' source models consist of an energy spectrum and filtration description that are generated based wholly on the measured values and can be used in place of proprietary manufacturer's data for scanner-specific MDCT MC simulations. Required measurements include the half value layers (HVL 1 and HVL 2 ) and the bowtie profile (exposure values across the fan beam) for the MDCT scanner of interest. Using these measured values, a method was described (a) to numerically construct a spectrum with the calculated HVLs approximately equal to those measured (equivalent spectrum) and then (b) to determine a filtration scheme (equivalent filter) that attenuates the equivalent spectrum in a similar fashion as the actual filtration attenuates the actual x-ray beam, as measured by the bowtie profile measurements. Using this method, two types of equivalent source models were generated: One using a spectrum based on both HVL 1 and HVL 2 measurements and its corresponding filtration scheme and the second consisting of a spectrum based only on the measured HVL 1 and its corresponding filtration scheme. Finally, a third type of source model was built based on the spectrum and filtration data provided by the scanner's manufacturer. MC simulations using each of these three source model types were evaluated by comparing the accuracy of multiple CT dose index (CTDI) simulations to measured CTDI values for 64-slice scanners from the four major MDCT manufacturers. Comprehensive evaluations were carried out for each scanner using each kVp and bowtie filter combination available. CTDI experiments were performed for both head (16 cm in diameter) and body (32 cm in diameter) CTDI phantoms using both central and peripheral measurement positions. Both equivalent source model types

  18. A method to generate equivalent energy spectra and filtration models based on measurement for multidetector CT Monte Carlo dosimetry simulations

    Science.gov (United States)

    Turner, Adam C.; Zhang, Di; Kim, Hyun J.; DeMarco, John J.; Cagnon, Chris H.; Angel, Erin; Cody, Dianna D.; Stevens, Donna M.; Primak, Andrew N.; McCollough, Cynthia H.; McNitt-Gray, Michael F.

    2009-01-01

    The purpose of this study was to present a method for generating x-ray source models for performing Monte Carlo (MC) radiation dosimetry simulations of multidetector row CT (MDCT) scanners. These so-called “equivalent” source models consist of an energy spectrum and filtration description that are generated based wholly on the measured values and can be used in place of proprietary manufacturer’s data for scanner-specific MDCT MC simulations. Required measurements include the half value layers (HVL1 and HVL2) and the bowtie profile (exposure values across the fan beam) for the MDCT scanner of interest. Using these measured values, a method was described (a) to numerically construct a spectrum with the calculated HVLs approximately equal to those measured (equivalent spectrum) and then (b) to determine a filtration scheme (equivalent filter) that attenuates the equivalent spectrum in a similar fashion as the actual filtration attenuates the actual x-ray beam, as measured by the bowtie profile measurements. Using this method, two types of equivalent source models were generated: One using a spectrum based on both HVL1 and HVL2 measurements and its corresponding filtration scheme and the second consisting of a spectrum based only on the measured HVL1 and its corresponding filtration scheme. Finally, a third type of source model was built based on the spectrum and filtration data provided by the scanner’s manufacturer. MC simulations using each of these three source model types were evaluated by comparing the accuracy of multiple CT dose index (CTDI) simulations to measured CTDI values for 64-slice scanners from the four major MDCT manufacturers. Comprehensive evaluations were carried out for each scanner using each kVp and bowtie filter combination available. CTDI experiments were performed for both head (16 cm in diameter) and body (32 cm in diameter) CTDI phantoms using both central and peripheral measurement positions. Both equivalent source model types

  19. A method to generate equivalent energy spectra and filtration models based on measurement for multidetector CT Monte Carlo dosimetry simulations.

    Science.gov (United States)

    Turner, Adam C; Zhang, Di; Kim, Hyun J; DeMarco, John J; Cagnon, Chris H; Angel, Erin; Cody, Dianna D; Stevens, Donna M; Primak, Andrew N; McCollough, Cynthia H; McNitt-Gray, Michael F

    2009-06-01

    The purpose of this study was to present a method for generating x-ray source models for performing Monte Carlo (MC) radiation dosimetry simulations of multidetector row CT (MDCT) scanners. These so-called "equivalent" source models consist of an energy spectrum and filtration description that are generated based wholly on the measured values and can be used in place of proprietary manufacturer's data for scanner-specific MDCT MC simulations. Required measurements include the half value layers (HVL1 and HVL2) and the bowtie profile (exposure values across the fan beam) for the MDCT scanner of interest. Using these measured values, a method was described (a) to numerically construct a spectrum with the calculated HVLs approximately equal to those measured (equivalent spectrum) and then (b) to determine a filtration scheme (equivalent filter) that attenuates the equivalent spectrum in a similar fashion as the actual filtration attenuates the actual x-ray beam, as measured by the bowtie profile measurements. Using this method, two types of equivalent source models were generated: One using a spectrum based on both HVL1 and HVL2 measurements and its corresponding filtration scheme and the second consisting of a spectrum based only on the measured HVL1 and its corresponding filtration scheme. Finally, a third type of source model was built based on the spectrum and filtration data provided by the scanner's manufacturer. MC simulations using each of these three source model types were evaluated by comparing the accuracy of multiple CT dose index (CTDI) simulations to measured CTDI values for 64-slice scanners from the four major MDCT manufacturers. Comprehensive evaluations were carried out for each scanner using each kVp and bowtie filter combination available. CTDI experiments were performed for both head (16 cm in diameter) and body (32 cm in diameter) CTDI phantoms using both central and peripheral measurement positions. Both equivalent source model types result in

  20. 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.

  1. 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.

  2. 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 2 O) 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

  3. Energy spectra of odd nuclei in the generalized model

    Directory of Open Access Journals (Sweden)

    I. O. Korzh

    2015-04-01

    Full Text Available Based on the generalized nuclear model, energy spectra of the odd nuclei of such elements as 25Mg, 41K, and 65Cu are determined, and the structure of wave functions of these nuclei in the excited and normal states is studied. High quality in determining the energy spectra is possible due to the accurate calculations of all elements of the energy matrix. It is demonstrated that the structure of the wave functions so determined provides the possibility to more accurately select the nuclear model and the method for calculating the nucleon cross-sections of the inelastic scattering of nucleons by odd nuclei.

  4. 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.

  5. 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 24+ - W 32+ 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 22+ - W 35+ ions, and the second peak at ∼6 nm is produced by 4f-4d transition of W 25+ - W 28+ ions, and 4d-4p inner-shell transitions, 4p 5 4d n+1 - 4p 6 4d n , of W 29+ - W 35+ ions. These 4d-4p inner-shell transitions become strong since we included higher excited states such as 4p 5 4d n 4f state, which ADAS atomic data set does not include for spectroscopic modeling with fine structure levels. (author)

  6. Boundary spectra in superspace {sigma}-models

    Energy Technology Data Exchange (ETDEWEB)

    Quella, T. [Amsterdam Univ. (Netherlands). Inst. voor Theoretische Fysica]|[Isaac Newton Inst. for Mathematical Sciences, Cambridge (United Kingdom); Schomerus, V. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)]|[Isaac Newton Inst. for Mathematical Sciences, Cambridge (United Kingdom); Creutzig, T. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2007-12-15

    In this note we compute exact boundary spectra for D-instantons in {sigma}-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{sub 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.)

  7. 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...

  8. 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.

  9. Improved quantitative analysis of spectra using a new method of obtaining derivative spectra based on a singular perturbation technique.

    Science.gov (United States)

    Li, Zhigang; Wang, Qiaoyun; Lv, Jiangtao; Ma, Zhenhe; Yang, Linjuan

    2015-06-01

    Spectroscopy is often applied when a rapid quantitative analysis is required, but one challenge is the translation of raw spectra into a final analysis. Derivative spectra are often used as a preliminary preprocessing step to resolve overlapping signals, enhance signal properties, and suppress unwanted spectral features that arise due to non-ideal instrument and sample properties. In this study, to improve quantitative analysis of near-infrared spectra, derivatives of noisy raw spectral data need to be estimated with high accuracy. A new spectral estimator based on singular perturbation technique, called the singular perturbation spectra estimator (SPSE), is presented, and the stability analysis of the estimator is given. Theoretical analysis and simulation experimental results confirm that the derivatives can be estimated with high accuracy using this estimator. Furthermore, the effectiveness of the estimator for processing noisy infrared spectra is evaluated using the analysis of beer spectra. The derivative spectra of the beer and the marzipan are used to build the calibration model using partial least squares (PLS) modeling. The results show that the PLS based on the new estimator can achieve better performance compared with the Savitzky-Golay algorithm and can serve as an alternative choice for quantitative analytical applications.

  10. Using Gaussian Processes to Construct Flexible Models of Stellar Spectra

    Science.gov (United States)

    Czekala, Ian

    2018-01-01

    The use of spectra is fundamental to astrophysical fields ranging from exoplanets to stars to galaxies. In spite of this ubiquity, or perhaps because of it, there are a plethora of use cases that do not yet have physics-based forward models that can fit high signal-to-noise data to within the observational noise. These inadequacies result in subtle but systematic residuals not captured by any model, which complicates and biases parameter inference. Fortunately, the now-prevalent collection and archiving of large spectral datasets also provides an opening for empirical, data-driven approaches. We introduce one example of a time-series dataset of high-resolution stellar spectra, as is commonly delivered by planet-search radial velocity instruments like TRES, HIRES, and HARPS. Measurements of radial velocity variations of stars and their companions are essential for stellar and exoplanetary study; these measurements provide access to the fundamental physical properties that dictate all phases of stellar evolution and facilitate the quantitative study of planetary systems. In observations of a (spatially unresolved) spectroscopic binary star, one only ever records the composite sum of the spectra from the primary and secondary stars, complicating photospheric analysis of each individual star. Our technique “disentangles” the composite spectra by treating each underlying stellar spectrum as a Gaussian process, whose posterior predictive distribution is inferred simultaneously with the orbital parameters. To demonstrate the potential of this technique, we deploy it on red-optical time-series spectra of the mid-M-dwarf eclipsing binary LP661-13, which was recently discovered by the MEarth project. We successfully reconstruct the primary and secondary stellar spectra and report orbital parameters with improved precision compared to traditional radial velocity analysis techniques.

  11. Meson Spectra: Power Law Potential Model in the Dirac Equation ...

    African Journals Online (AJOL)

    A single mass-spectra potential model has been used to predict the spectra of both light and heavy mesons (including leptonic decay-widths) in the Dirac equation. In fact a power law potential has been proposed with effective power where is the mass of the constituent quarks (in GeV) of the mesons considered.

  12. Crystallographically-based analysis of the NMR spectra of maghemite

    International Nuclear Information System (INIS)

    Spiers, K.M.; Cashion, J.D.

    2012-01-01

    All possible iron environments with respect to nearest neighbour vacancies in vacancy-ordered and vacancy-disordered maghemite have been evaluated and used as the foundation for a crystallographically-based analysis of the published NMR spectra of maghemite. The spectral components have been assigned to particular configurations and excellent agreement obtained in comparing predicted spectra with published spectra taken in applied magnetic fields. The broadness of the published NMR lines has been explained by calculations of the magnetic dipole fields at the various iron sites and consideration of the supertransferred hyperfine fields. - Highlights: ► Analysis of 57 Fe NMR of maghemite based on vacancy ordering and nearest neighbour vacancies. ► Assignment of NMR spectral components based on crystallographic analysis of unique iron sites. ► Strong agreement between predicted spectra and published spectra taken in applied magnetic fields. ► Maghemite NMR spectral broadening due to various iron sites and supertransferred hyperfine field.

  13. Autocorrelated logistic ridge regression for prediction based on proteomics spectra.

    Science.gov (United States)

    Goeman, Jelle J

    2008-01-01

    This paper presents autocorrelated logistic ridge regression, an extension of logistic ridge regression for ordered covariates that is based on the assumption that adjacent covariates have similar regression coefficients. The method is applied to the analysis of proteomics mass spectra.

  14. Modeling of A-DLTS Spectra of MOS Structures

    Directory of Open Access Journals (Sweden)

    Peter Hockicko

    2008-01-01

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

  15. Modeling of optical wireless scattering communication channels over broad spectra.

    Science.gov (United States)

    Liu, Weihao; Zou, Difan; Xu, Zhengyuan

    2015-03-01

    The air molecules and suspended aerosols help to build non-line-of-sight (NLOS) optical scattering communication links using carriers from near infrared to visible light and ultraviolet bands. This paper proposes channel models over such broad spectra. Wavelength dependent Rayleigh and Mie scattering and absorption coefficients of particles are analytically obtained first. They are applied to the ray tracing based Monte Carlo method, which models the photon scattering angle from the scatterer and propagation distance between two consecutive scatterers. Communication link path loss is studied under different operation conditions, including visibility, particle density, wavelength, and communication range. It is observed that optimum communication performances exist across the wavelength under specific atmospheric conditions. Infrared, visible light and ultraviolet bands show their respective features as conditions vary.

  16. 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.

  17. Meson spectra using relativistic quark models

    International Nuclear Information System (INIS)

    Eggers, M.C.

    1985-01-01

    The complexity of QCD has led to the use of simpler, phenomenological models for hadrons, notably potential models. A short overview of the origin, rationale, merits and demerits of such models is given. Nonrelativistic models and scaling laws are discussed using the WKB technique for illustrative purposes. The failure of nonrelativistic models to describe the lighter mesons motivates the introduction of relativistic equations. Relativistic kinematics are incorporated into a Schroedinger formalism using equations derived by A. Barut, while two-body kinematics are brought into a one-body form via a substitution related to the Todorov equation. The potential used involves a semi-analytic solution to a harmonic oscillator modified by a spin-spin interaction term. The results seem to indicate that such a harmonic oscillator is unsuitable to describe diquark systems adequately

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

    DEFF Research Database (Denmark)

    Bak, J.

    2001-01-01

    solely on principal component regression (PCR) model parameters, CONTOUR consists of two smaller algorithms. The first of these is used to calculate pure component spectra based on the PCR model parameters at different concentrations. In the second algorithm, the calculated pure component spectra......-factor PCR models based on pure gaseous 1 and 4 cm(-1) CO Fourier transform infrared (FT-IR) spectra (50-400 ppm) measured at ambient temperatures. The program is validated with measured CO spectra containing interferents such as N2O, CO2, and added Hitran-simulated H2O, CO2, and COS spectra, representing...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-01-01

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

  20. Model Atmospheres and Transit Spectra for Hot Rocky Planets

    Science.gov (United States)

    Lupu, Roxana

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

  1. Spectra and Models of Prominence Mass Motion

    Czech Academy of Sciences Publication Activity Database

    Havlíčková, E.; Kotrč, Pavel

    2006-01-01

    Roč. 30, č. 1 (2006), s. 43-53 ISSN 1845-8319. [Central European Solar Physics Meeting /2./. Bairisch Kölldorf, 19.05.2005-21.05.2005] R&D Projects: GA AV ČR IAA3003202 Institutional research plan: CEZ:AV0Z10030501 Keywords : elementary models Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics

  2. 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.

  3. Spreadsheet-Based Program for Simulating Atomic Emission Spectra

    Science.gov (United States)

    Flannigan, David J.

    2014-01-01

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

  4. A model for persistent hole burned spectra and hole growth kinetics that includes photoproduct absorption: Application to free base phthalocyanine in hyperquenched glassy ortho-dichlorobenzene at 5 K

    International Nuclear Information System (INIS)

    Reinot, T.; Dang, N.C.; Small, G.J.

    2003-01-01

    Persistent nonphotochemical and photochemical hole burning of the S 0 →S 1 origin absorption bands of chromophores in amorphous hosts such as glasses, polymers and proteins at low temperatures have been used to address a number of problems that range from structural disorder and configurational tunneling to excitation energy transfer and charge separation in photosynthetic complexes. Often the hole burned spectra are interfered by photoproduct (antihole) absorption. To date there has been no systematic approach to modeling hole burned spectra and the dispersive kinetics of zero-phonon hole growth that accounts for the antihole. A 'master' equation that does so is presented. A key ingredient of the equation is a time-dependent, two-dimensional site excitation frequency distribution function (SDF) of the zero-phonon lines. Prior to hole burning (t=0) the SDF is that of the educt sites. For t>0 the SDF describes both educt and photoproduct sites and allows for burning of the latter that revert to the educt sites from which they originate (light-induced hole filling). Our model includes linear electron-phonon coupling and the three distributions that lead to dispersive hole growth kinetics, the most important of which is the distribution for the parameter λ associated with tunneling between the bistable configurations of the chromophore-host system that are interconverted by hole burning. The master equation is successfully applied to free base phthalocyanine (Pc) in hyperquenched glassy ortho-dichlorobenzene (DCB) at 5 K. The mechanism of hole burning is photochemical and involves tautomerization of the two protons at the center of the macrocycle (Pc) that occurs in the S 1 (Q x ) and/or T 1 (Q x ) state of Pc. A single set of parameter values (some of which are determined directly from the hole burned spectra) provides a satisfactory description of the dependence of the hole burned spectra and hole growth kinetics on the location of the burn frequency within the

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

    Science.gov (United States)

    Liu, Jing-Bin; Lü, Cai-Dian

    2017-05-01

    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_Q^2. Our results are in good agreement with available experimental data except for the anomalous D_{s0}^*(2317) and D_{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_{sJ}^*(2860) can be interpreted as the |1^{3/2}D_1\\rangle and |1^{5/2}D_3\\rangle states being members of the 1D family with J^P=1^- and 3^-.

  6. 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.)

  7. 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

    Principles used when constructing models for velocity spectra are reviewed. Based upon data from the Kansas and Minnesota experiments, simple spectral models are set up for all velocity components in stable air at low heights, and for the vertical spectrum in unstable air through a larger part of...

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

    Science.gov (United States)

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

    2015-12-01

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

  9. 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.

  10. Modeling of IR spectra for nerve agent-sorbent binding

    Science.gov (United States)

    Papantonakis, M. R.; Roberts, C. A.; Shabaev, A.; Kim, Y.; McGill, R. A.; Kendziora, C. A.; Furstenberg, R.; Lambrakos, S. G.

    2017-08-01

    An inverse analysis of experimentally measured infrared absorption spectra for the custom sorbent SiFA4H, nerve agent precursor and simulant DMMP, and intermolecularly bonded structure SiFA4H+DMMP is presented. These structures and their associated infrared spectra provide general understanding of the process whereby an analyte chemical may be detected using infrared spectral analysis. The inverse analysis presented provides estimates of permittivity functions, which when combined with the Clausius-Mossotti relation, can predict molecular polarizabilities associated with SiFA4H-SiFA4H and SiFA4H-DMMP interactions. Molecular polarizabilities deduced from measured absorption coefficients are modeled using molecular dynamics simulations.

  11. 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

  12. Analytic Scattering and Refraction Models for Exoplanet Transit Spectra

    Science.gov (United States)

    Robinson, Tyler D.; Fortney, Jonathan J.; Hubbard, William B.

    2017-12-01

    Observations of exoplanet transit spectra are essential to understanding the physics and chemistry of distant worlds. The effects of opacity sources and many physical processes combine to set the shape of a transit spectrum. Two such key processes—refraction and cloud and/or haze forward-scattering—have seen substantial recent study. However, models of these processes are typically complex, which prevents their incorporation into observational analyses and standard transit spectrum tools. In this work, we develop analytic expressions that allow for the efficient parameterization of forward-scattering and refraction effects in transit spectra. We derive an effective slant optical depth that includes a correction for forward-scattered light, and present an analytic form of this correction. We validate our correction against a full-physics transit spectrum model that includes scattering, and we explore the extent to which the omission of forward-scattering effects may bias models. Also, we verify a common analytic expression for the location of a refractive boundary, which we express in terms of the maximum pressure probed in a transit spectrum. This expression is designed to be easily incorporated into existing tools, and we discuss how the detection of a refractive boundary could help indicate the background atmospheric composition by constraining the bulk refractivity of the atmosphere. Finally, we show that opacity from Rayleigh scattering and collision-induced absorption will outweigh the effects of refraction for Jupiter-like atmospheres whose equilibrium temperatures are above 400-500 K.

  13. Chemical rule-based filtering of MS/MS spectra.

    Science.gov (United States)

    Reiz, Beáta; Kertész-Farkas, Attila; Pongor, Sándor; Myers, Michael P

    2013-04-01

    Identification of proteins by mass spectrometry-based proteomics requires automated interpretation of peptide tandem mass spectrometry spectra. The effectiveness of peptide identification can be greatly improved by filtering out extraneous noise peaks before the subsequent database searching steps. Here we present a novel chemical rule-based filtering algorithm, termed CRF, which makes use of the predictable patterns (rules) of collision-induced peptide fragmentation. The algorithm selects peak pairs that obey the common fragmentation rules within plausible limits of mass tolerance as well as peak intensity and produces spectra that can be subsequently submitted to any search engine. CRF increases the positive predictive value and decreases the number of random matches and thus improves performance by 15-20% in terms of peptide annotation using search engines, such as X!Tandem. Importantly, the algorithm also achieves data compression rates of ∼75%. The MATLAB source code and a web server are available at http://hydrax.icgeb.trieste.it/CRFilter/. Supplementary data are available at Bioinformatics online.

  14. 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 ...

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

    Directory of Open Access Journals (Sweden)

    Ole Green

    2010-11-01

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

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

    Science.gov (United States)

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

    2010-01-01

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

  17. 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.

  18. Spectra of operators in large N tensor models

    Science.gov (United States)

    Bulycheva, Ksenia; Klebanov, Igor R.; Milekhin, Alexey; Tarnopolsky, Grigory

    2018-01-01

    We study the operators in the large N tensor models, focusing mostly on the fermionic quantum mechanics with O (N )3 symmetry which may be either global or gauged. In the model with global symmetry, we study the spectra of bilinear operators, which are in either the symmetric traceless or the antisymmetric representation of one of the O (N ) groups. In the symmetric traceless case, the spectrum of scaling dimensions is the same as in the Sachdev-Ye-Kitaev (SYK) model with real fermions; it includes the h =2 zero mode. For the operators antisymmetric in the two indices, the scaling dimensions are the same as in the additional sector found in the complex tensor and SYK models; the lowest h =0 eigenvalue corresponds to the conserved O (N ) charges. A class of singlet operators may be constructed from contracted combinations of m symmetric traceless or antisymmetric two-particle operators. Their two-point functions receive contributions from m melonic ladders. Such multiple ladders are a new phenomenon in the tensor model, which does not seem to be present in the SYK model. The more typical 2 k -particle operators do not receive any ladder corrections and have quantized large N scaling dimensions k /2 . We construct pictorial representations of various singlet operators with low k . For larger k , we use available techniques to count the operators and show that their number grows as 2kk !. As a consequence, the theory has a Hagedorn phase transition at the temperature which approaches zero in the large N limit. We also study the large N spectrum of low-lying operators in the Gurau-Witten model, which has O (N )6 symmetry. We argue that it corresponds to one of the generalized SYK models constructed by Gross and Rosenhaus. Our paper also includes studies of the invariants in large N tensor integrals with various symmetries.

  19. 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.

  20. Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides.

    Science.gov (United States)

    Jose, K V Jovan; Raghavachari, Krishnan

    2016-12-01

    The molecules-in-molecules (MIM) fragment-based method has recently been adapted to evaluate the chiroptical (vibrational circular dichroism [VCD] and Raman optical activity [ROA]) spectra of large molecules such as peptides. In the MIM-VCD and MIM-ROA methods, the relevant higher energy derivatives of the parent molecule are assembled from the corresponding derivatives of smaller fragment subsystems. In addition, the missing long-range interfragment interactions are accounted at a computationally less expensive level of theory (MIM2). In this work we employed the MIM-VCD and MIM-ROA fragment-based methods to explore the evolution of the chiroptical spectroscopic characteristics of 3 10 -helix, α-helix, β-hairpin, γ-turn, and β-extended conformers of gas phase polyalanine (chain length n = 6-14). The different conformers of polyalanine show distinctive features in the MIM chiroptical spectra and the associated spectral intensities increase with evolution of system size. For a better understanding the site-specific effects on the vibrational spectra, isotopic substitutions were also performed employing the MIM method. An increasing redshift with the number of isotopically labeled 13 C=O functional groups in the peptide molecule was seen. For larger polypeptides, we implemented the two-step-MIM model to circumvent the high computational expense associated with the evaluation of chiroptical spectra at a high level of theory using large basis sets. The chiroptical spectra of α-(alanine) 20 polypeptide obtained using the two-step-MIM model, including continuum solvation effects, show good agreement with the full calculations and experiment. This benchmark study suggests that the MIM-fragment approach can assist in predicting and interpreting chiroptical spectra of large polypeptides. © 2016 Wiley Periodicals, Inc.

  1. Modeling and Analysis of CTIO 1.5m White Dwarf Spectra

    Science.gov (United States)

    Gulledge, Deborah Jean; Tucker, Douglas; Smith, John Allyn; Wester, William; Robertson, Jacob; Mueller, Jack H.; Fix, Mees; Narayan, Gautham; Tremblay, P.-E.

    2018-01-01

    We present results to date on spectroscopic reductions of white dwarf stars from the CTIO 1.5m telescope in support of calibrations for the Dark Energy Survey, which is based in the Southern hemisphere to map galaxies and gather information on dark energy.Science requirements for the survey require a 0.5\\% uncertainty in color, driven by supernova science. The Dark Energy Survey relies on a calibration technique that uses white dwarf stars to set zero points. These white dwarf spectra are fit to model spectra at the same temperatures and surface gravities. Fits are done both by a WD modeling expert, Pier Emmanuel Tremblay, and by WD model fitting software created by Gautham Narayan. Fits from both are comparable and give similar results, which are then used to generate synthetic photometry. These synthetic photometry values are compared to the measured values from the survey to verify that the zero points are correct.

  2. 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

  3. Atomistic modeling of IR action spectra under circularly polarized electromagnetic fields: toward action VCD spectra.

    Science.gov (United States)

    Calvo, Florent

    2015-03-01

    The nonlinear response and dissociation propensity of an isolated chiral molecule, camphor, to a circularly polarized infrared laser pulse was simulated by molecular dynamics as a function of the excitation wavelength. The results indicate similarities with linear absorption spectra, but also differences that are ascribable to dynamical anharmonic effects. Comparing the responses between left- and right-circularly polarized pulses in terms of dissociation probabilities, or equivalently between R- and S-camphor to a similarly polarized pulse, we find significant differences for the fingerprint C = O amide mode, with a sensitivity that could be sufficient to possibly enable vibrational circular dichroism as an action technique for probing molecular chirality and absolute conformations in the gas phase. © 2015 Wiley Periodicals, Inc.

  4. Time series inversion of spectra from ground-based radiometers

    Directory of Open Access Journals (Sweden)

    O. M. Christensen

    2013-07-01

    Full Text Available Retrieving time series of atmospheric constituents from ground-based spectrometers often requires different temporal averaging depending on the altitude region in focus. This can lead to several datasets existing for one instrument, which complicates validation and comparisons between instruments. This paper puts forth a possible solution by incorporating the temporal domain into the maximum a posteriori (MAP retrieval algorithm. The state vector is increased to include measurements spanning a time period, and the temporal correlations between the true atmospheric states are explicitly specified in the a priori uncertainty matrix. This allows the MAP method to effectively select the best temporal smoothing for each altitude, removing the need for several datasets to cover different altitudes. The method is compared to traditional averaging of spectra using a simulated retrieval of water vapour in the mesosphere. The simulations show that the method offers a significant advantage compared to the traditional method, extending the sensitivity an additional 10 km upwards without reducing the temporal resolution at lower altitudes. The method is also tested on the Onsala Space Observatory (OSO water vapour microwave radiometer confirming the advantages found in the simulation. Additionally, it is shown how the method can interpolate data in time and provide diagnostic values to evaluate the interpolated data.

  5. 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.

  6. Resonant spectra of malignant breast cancer tumors using the three-dimensional electromagnetic fast multipole model.

    Science.gov (United States)

    El-Shenawee, Magda

    2004-01-01

    This paper presents an intensive numerical study of the resonance scattering of malignant breast cancer tumors. The three-dimensional electromagnetic model, based on the equivalence theorem, is used to obtain induced electric and magnetic currents on breast and tumor surfaces. The results show that the nonspherical malignant tumor can be characterized, based on its spectra, regardless of orientation, incident polarization, or incident or scattered directions. The spectra of the tumor depend solely upon its physical characteristics (i.e., shape and electrical properties); however, their locations are not functions of the depth of the tumor beneath the breast surface. This paper can be a guide in the selection of the frequency range at which the tumor resonates to produce the maximum signature at the receiver.

  7. Variable selection based on clustering analysis for improvement of polyphenols prediction in green tea using synchronous fluorescence spectra

    Science.gov (United States)

    Shan, Jiajia; Wang, Xue; Zhou, Hao; Han, Shuqing; Riza, Dimas Firmanda Al; Kondo, Naoshi

    2018-04-01

    Synchronous fluorescence spectra, combined with multivariate analysis were used to predict flavonoids content in green tea rapidly and nondestructively. This paper presented a new and efficient spectral intervals selection method called clustering based partial least square (CL-PLS), which selected informative wavelengths by combining clustering concept and partial least square (PLS) methods to improve models’ performance by synchronous fluorescence spectra. The fluorescence spectra of tea samples were obtained and k-means and kohonen-self organizing map clustering algorithms were carried out to cluster full spectra into several clusters, and sub-PLS regression model was developed on each cluster. Finally, CL-PLS models consisting of gradually selected clusters were built. Correlation coefficient (R) was used to evaluate the effect on prediction performance of PLS models. In addition, variable influence on projection partial least square (VIP-PLS), selectivity ratio partial least square (SR-PLS), interval partial least square (iPLS) models and full spectra PLS model were investigated and the results were compared. The results showed that CL-PLS presented the best result for flavonoids prediction using synchronous fluorescence spectra.

  8. A Monte Carlo model of complex spectra of opacity calculations

    International Nuclear Information System (INIS)

    Klapisch, M.; Duffy, P.; Goldstein, W.H.

    1991-01-01

    We are developing a Monte Carlo method for calculating opacities of complex spectra. It should be faster than atomic structure codes and is more accurate than the UTA method. We use the idea that wavelength-averaged opacities depend on the overall properties, but not the details, of the spectrum; our spectra have the same statistical properties as real ones but the strength and energy of each line is random. In preliminary tests we can get Rosseland mean opacities within 20% of actual values. (orig.)

  9. 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.

  10. 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.

  11. [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.

  12. 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/.

  13. Vibrational spectra of opal-based photonic crystals

    International Nuclear Information System (INIS)

    Dovbeshko, G; Fesenko, O; Boyko, V; Romanyuk, V; Moiseyenko, V; Gorelik, V; Dolgov, L; Kiisk, V; Sildos, I

    2012-01-01

    Synthetic silica opals were investigated by infrared and Raman spectroscopies. Vibrational modes associated with molecular groups of opal globules and admixtures were detected. Similarities in Raman and infrared spectra of synthetic opal with reference fused and α-quartz indicate the presence of amorphous phase in opal globules. Also some spectral bands designate on modified optical stretching vibrations at 1000-1200 cm −1 and bigger amount of Si-H defects in photonic crystal.

  14. 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.

  15. Spectra of Anderson type models with decaying randomness

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    existence of absolutely continuous spectrum, the results of Jaksic–Last [14] to show its purity and those of .... Then, the spectra of both H0 and H0+ are purely absolutely continuous and σ (H0) = [E−,E+], and σ ..... We use this fact and do integration by parts twice with respect to the variable θ1 to obtain. T = {. ∑. |n1|≤ vφ s. 4.

  16. 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.

  17. 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.

  18. 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…

  19. 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.

  20. 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.

  1. 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

  2. Mixing of exciton and charge-transfer states in Photosystem II reaction centers: Modeling of stark spectra with modified redfield theory

    NARCIS (Netherlands)

    Novoderezhkin, V.I.; Dekker, J.P.; van Grondelle, R.

    2007-01-01

    We propose an exciton model for the Photosystem II reaction center (RC) based on a quantitative simultaneous fit of the absorption, linear dichroism, circular dichroism, steady-state fluorescence, triplet-minus-singlet, and Stark spectra together with the spectra of pheophytin-modified RCs, and

  3. New model of Raman spectra in laser produced plasma

    International Nuclear Information System (INIS)

    Some experimental observations of Raman scattering in laser produced plasma have been previously attributed to the onset of the convective Stimulated Raman Instability (SRS-C). This interpretation has had a number of difficulties, associated with the calculated threshold for onset of the SRS-C, the existence of gaps in the frequency spectrum near the incident frequency ω 0 and near ω 0 /2, and with the angular distribution. We now propose a new explanation based on ordinary incoherent Thompson scattering, with a greatly enhanced plasma line. Transient local reversed-slope velocity distributions in the underdense region can be produced by pulses of hot electrons arising from the two-plasmon (2ω/sub p/) or absolute stimulated Raman instabilities (SRS-A) occurring near the quarter critical surface. A simple model yields the observed spectral gaps near ω 0 and near ω 0 /2. It also explains the correlation of onset of this scattering with onset of the SRS-A, its transient localization in frequency and time, and the weak azimuthal angular variation. The existence of upscattered light is also predicted

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

    DEFF Research Database (Denmark)

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

    2011-01-01

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

  5. 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.

  6. Spectra of Anderson type models with decaying randomness

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    There have been but few models in higher dimensional random operators of the Anderson model type in which presence ... The models we consider in this paper are related to the discrete Laplacian ( u)(n) = ∑. |i|=1 u(n + i) on l2( ν). .... identically distributed real valued random variables with distribution µ. The operator H0.

  7. 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

  8. 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

  9. 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

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

    Science.gov (United States)

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

    2017-06-01

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

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

    Science.gov (United States)

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

    2016-05-01

    Context. The high-energy radiation from black-hole binaries may be due to the reprocessing of a lamp located on the black hole rotation axis and emitting X-rays. The observed spectrum is made of three major components: the direct spectrum traveling from the lamp directly to the observer; the thermal bump at the equilibrium temperature of the accretion disk heated by the lamp; and the reflected spectrum essentially made of the Compton hump and the iron-line complex. Aims: We aim to accurately compute the complete reprocessed spectrum (thermal bump + reflected) of black-hole binaries over the entire X-ray band. We also determine the strength of the direct component. Our choice of parameters is adapted to a source showing an important thermal component. We are particularly interested in investigating the possibility to use the iron-line complex as a probe to constrain the black hole spin. Methods: We computed in full general relativity the illumination of a thin accretion disk by a fixed X-ray lamp along the rotation axis. We used the ATM21 radiative transfer code to compute the local, energy-dependent spectrum emitted along the disk as a function of radius, emission angle and black hole spin. We then ray traced this local spectrum to determine the final reprocessed spectrum as received by a distant observer. We consider two extreme values of the black hole spin (a = 0 and a = 0.98) and discuss the dependence of the local and ray-traced spectra on the emission angle and black hole spin. Results: We show the importance of the angle dependence of the total disk specific intensity spectrum emitted by the illuminated atmosphere when the thermal disk emission is fully taken into account. The disk flux, together with the X-ray flux from the lamp, determines the temperature and ionization structure of the atmosphere. High black hole spin implies high temperature in the inner disk regions, therefore, the emitted thermal disk spectrum fully covers the iron-line complex. As a

  12. Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids.

    Science.gov (United States)

    Horikawa, Yuka; Tokushima, Takashi; Takahashi, Osamu; Hoke, Hiroshi; Takamuku, Toshiyuki

    2016-08-04

    Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C2mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C2mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of the ILs were well reproduced by the theoretical spectra for a single-molecule model on [C2mim](+) and [TFSA](-) using density functional theory. The assignments for the XAS and XES peaks of the ILs were accomplished from both experimental and theoretical approaches. The theoretical XAS and XES spectra of [C2mim](+) and [TFSA](-) did not significantly depend on the conformations of the ions. The reproducibility of the theoretical spectra for the single-molecule model suggested that the interactions between the cations and anions are very weak in the ILs, thus scarcely influencing the electronic structures of the nitrogen atoms.

  13. Monte Carlo model to describe depth selective fluorescence spectra of epithelial tissue

    Science.gov (United States)

    Pavlova, Ina; Weber, Crystal Redden; Schwarz, Richard A.; Williams, Michelle; El-Naggar, Adel; Gillenwater, Ann; Richards-Kortum, Rebecca

    2008-01-01

    We present a Monte Carlo model to predict fluorescence spectra of the oral mucosa obtained with a depth-selective fiber optic probe as a function of tissue optical properties. A model sensitivity analysis determines how variations in optical parameters associated with neoplastic development influence the intensity and shape of spectra, and elucidates the biological basis for differences in spectra from normal and premalignant oral sites. Predictions indicate that spectra of oral mucosa collected with a depth-selective probe are affected by variations in epithelial optical properties, and to a lesser extent, by changes in superficial stromal parameters, but not by changes in the optical properties of deeper stroma. The depth selective probe offers enhanced detection of epithelial fluorescence, with 90% of the detected signal originating from the epithelium and superficial stroma. Predicted depth-selective spectra are in good agreement with measured average spectra from normal and dysplastic oral sites. Changes in parameters associated with dysplastic progression lead to a decreased fluorescence intensity and a shift of the spectra to longer emission wavelengths. Decreased fluorescence is due to a drop in detected stromal photons, whereas the shift of spectral shape is attributed to an increased fraction of detected photons arising in the epithelium. PMID:19123659

  14. 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.

  15. Modelling Viscoelasticity of Loudspeaker Suspensions using Retardation Spectra

    DEFF Research Database (Denmark)

    Ritter, Tobias; Agerkvist, Finn T.

    2010-01-01

    , the viscoelastic retardation spectrum, which provides a more fundamental description of the suspension viscoelasticity, is rst used to explain the accuracy of the empirical LOG creep model (Knudsen et al.). Then, two extensions to the LOG model are proposed which include the low and high frequency limit...

  16. 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

  17. Modelling Viscoelasticity of Loudspeaker Suspensions using Retardation Spectra

    DEFF Research Database (Denmark)

    Ritter, Tobias; Agerkvist, Finn T.

    2010-01-01

    It is well known that, due to viscoelastic eects in the suspension, the displacement of the loudspeaker increases with decreasing frequency below the resonance. Present creep models are either not precise enough or purely empirical and not derived from the basis of physics. In this investigation......, the viscoelastic retardation spectrum, which provides a more fundamental description of the suspension viscoelasticity, is rst used to explain the accuracy of the empirical LOG creep model (Knudsen et al.). Then, two extensions to the LOG model are proposed which include the low and high frequency limit...

  18. Scale-invariant inclusive spectra in a dual model

    International Nuclear Information System (INIS)

    Chikovani, Z.E.; Jenkovsky, L.L.; Martynov, E.S.

    1979-01-01

    One-particle inclusive distributions at large transverse momentum phisub(tr) are shown to scale, Edσ/d 3 phi approximately phisub(tr)sup(-N)(1-Xsub(tr))sup(1+N/2)lnphisub(tr), in a dual model with Mandelstam analyticity if the Regge trajectories are logarithmic asymptotically

  19. On the numerical modelling of VLF chorus dynamical spectra

    Czech Academy of Sciences Publication Activity Database

    Nunn, D.; Santolík, Ondřej; Rycroft, M.; Trakhtengerts, V.

    2009-01-01

    Roč. 27, č. 6 (2009), s. 2341-2359 ISSN 0992-7689 R&D Projects: GA ČR GA205/06/1267 Institutional research plan: CEZ:AV0Z30420517 Keywords : chorus * numerical modelling Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 1.648, year: 2009 http://www. ann -geophys.net/27/2341/2009/

  20. Theoretical modeling of infrared spectra of twinned lead zirconate

    Czech Academy of Sciences Publication Activity Database

    Dočekalová, Zuzana; Pasciak, Marek; Hlinka, Jiří

    2017-01-01

    Roč. 90, č. 1 (2017), s. 17-23 ISSN 0141-1594 R&D Projects: GA ČR GA15-04121S Institutional support: RVO:68378271 Keywords : domains * IR spectroscopy * dielectric permittivity * lead zirconate * shell model * Born effective charge Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.060, year: 2016

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

    Science.gov (United States)

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

    2013-07-01

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

  2. Comparison of damage measures based on fiber Bragg grating spectra

    International Nuclear Information System (INIS)

    Park, Chun; Peters, Kara

    2012-01-01

    We compare the performance of four different damage measures based on the full spectral response of fiber Bragg grating (FBG) sensors: spectral bandwidth, number of peaks, cross-correlation coefficient and fractal dimension. These damage measures provide a rapid indication of the extent of damage near the FBG sensor. Each damage measure is applied to data simulating the response of a FBG to a pure strain gradient and experimental data from FBG sensors embedded in a laminate subjected to multiple impacts. The cross-correlation coefficient and number of peaks did not perform well for the experimental data. The spectral bandwidth presented a low sensitivity to noise and a high sensitivity to rapidly increasing strain fields, whereas the fractal dimension was more sensitive to more gradually changing strain fields. Ultimately, the best strategy would be to fuse the results of the spectral bandwidth and fractal dimension damage measures to incorporate the strengths of each approach. At the same time, this study highlighted the challenges in using such spectral data from FBG sensors embedded in structural materials, primarily due to the variability in response between sensors exposed to the same damage states. (paper)

  3. Geometric singularities and spectra of Landau-Ginzburg models

    International Nuclear Information System (INIS)

    Greene, B.R.; Roan, S.S.; Yau, S.T.

    1991-01-01

    Some mathematical and physical aspects of superconformal string compactification in weighted projective space are discussed. In particular, we recast the path integral argument establishing the connection between Landau-Ginsburg conformal theories and Calabi-Yau string compactification in a geometric framework. We then prove that the naive expression for the vanishing of the first Chern class for a complete intersection (adopted from the smooth case) is sufficient to ensure that the resulting variety, which is generically singular, can be resolved to a smooth Calabi-Yau space. This justifies much analysis which has recently been expended on the study of Landau-Ginzburg models. Furthermore, we derive some simple formulae for the determination of the Witten index in these theories which are complementary to those derived using semiclassical reasoning by Vafa. Finally, we also comment on the possible geometrical significance of unorbifolded Landau-Ginzburg theories. (orig.)

  4. Modeling, analysis and prediction of neutron emission spectra from acoustic cavitation bubble fusion experiments

    Energy Technology Data Exchange (ETDEWEB)

    Taleyarkhan, R.P. [Purdue University, West Lafayette, IN 47907 (United States)], E-mail: rusi@purdue.edu; Lapinskas, J.; Xu, Y. [Purdue University, West Lafayette, IN 47907 (United States); Cho, J.S. [FNC Tech. Locn., Seoul National University (Korea, Republic of); Block, R.C.; Lahey, R.T. [Rensselaer Polytechnic Institute, Troy, NY 12180 (United States); Nigmatulin, R.I. [Russian Academy of Sciences, Moscow (Russian Federation)

    2008-10-15

    Self-nucleated and external neutron nucleated acoustic (bubble fusion) cavitation experiments have been modeled and analyzed for neutron spectral characteristics at the detector locations for all separate successful published bubble fusion studies. Our predictive approach was first calibrated and validated against the measured neutron spectrum emitted from a spontaneous fission source ({sup 252}Cf), from a Pu-Be source and from an accelerator-based monoenergetic 14.1 MeV neutrons, respectively. Three-dimensional Monte-Carlo neutron transport calculations of 2.45 MeV neutrons from imploding bubbles were conducted, using the well-known MCNP5 transport code, for the published original experimental studies of Taleyarkhan et al. [Taleyarkhan, et al., 2002. Science 295, 1868; Taleyarkhan, et al., 2004. Phys. Rev. E 69, 036109; Taleyarkhan, et al., 2006a. PRL 96, 034301; Taleyarkhan, et al., 2006b. PRL 97, 149404] as also the successful confirmation studies of Xu et al. [Xu, Y., et al., 2005. Nuclear Eng. Des. 235, 1317-1324], Forringer et al. [Forringer, E., et al., 2006a. Transaction on American Nuclear Society Conference, vol. 95, Albuquerque, NM, USA, November 15, 2006, p. 736; Forringer, E., et al., 2006b. Proceedings of the International Conference on Fusion Energy, Albuquerque, NM, USA, November 14, 2006] and Bugg [Bugg, W., 2006. Report on Activities on June 2006 Visit, Report to Purdue University, June 9, 2006]. NE-213 liquid scintillation (LS) detector response was calculated using the SCINFUL code. These were cross-checked using a separate independent approach involving weighting and convoluting MCNP5 predictions with published experimentally measured NE-213 detector neutron response curves for monoenergetic neutrons at various energies. The impact of neutron pulse-pileup during bubble fusion was verified and estimated with pulsed neutron generator based experiments and first-principle calculations. Results of modeling-cum-experimentation were found to be

  5. Late time optical spectra from the Ni56 model for Type I Supernovae

    International Nuclear Information System (INIS)

    Axelrod, T.S.

    1980-04-01

    A numerical model has been created that produces self-consistent optical spectra, temperatures, and ionization states for a homologously expanding spherical shell which at t = 0 is assumed to consist of pure Nickel 56, and is further assumed to have density independent of radius within the shell. A brief summary is given of the model, followed by some results from the calculations

  6. 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

  7. 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.

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

    Science.gov (United States)

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

    2013-11-01

    Accurate species-level identification of alpha-hemolytic (viridans) streptococci (VGS) is very important for understanding their pathogenicity and virulence. However, an extremely high level of similarity between VGS within the mitis group (S. pneumoniae, S. mitis, S. oralis and S. pseudopneumoniae) often results in misidentification of these organisms. Earlier, matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) has been suggested as a tool for the rapid identification of S. pneumoniae. However, by using Biotyper 3.0 (Bruker) or Vitek MS (bioMérieux) databases, Streptococcus mitis/oralis species can be erroneously identified as S. pneumoniae. ClinProTools 2.1 software was used for the discrimination of MALDI-TOF mass spectra of 25 S. pneumoniae isolates, 34 S. mitis and three S. oralis. Phenotypical tests and multilocus gene typing schemes for the S. pneumoniae (http://spneumoniae.mlst.net/) and viridans streptococci (http://viridans.emlsa.net/) were used for the identification of isolates included in the study. The classifying model was generated based on different algorithms (Genetic Algorithm, Supervised Neural Network and QuickClassifier). In all cases, values of sensitivity and specificity were found to be equal or close to 100%, allowing discrimination of mass spectra of different species. Three peaks (6949, 9876 and 9975 m/z) were determined conferring the maximal statistical weight onto each model built. We find this approach to be promising for viridans streptococci discrimination. © 2012 The Authors Clinical Microbiology and Infection © 2012 European Society of Clinical Microbiology and Infectious Diseases.

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

    Directory of Open Access Journals (Sweden)

    Paris Mark W.

    2016-01-01

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

  10. 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)

  11. 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 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.

  12. 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.

  13. 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

  14. 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

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

    DEFF Research Database (Denmark)

    Meincke, Peter

    2004-01-01

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

  16. 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)

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

    DEFF Research Database (Denmark)

    Peng, Yi; Xiong, Xiong; Adhikari, Kabindra

    2015-01-01

    the model developed from only RS data and ancillary environmental data (RMSE: 3.6%, R2: 0.46). Plant-available water (PAW) was the most important predictor for all the models because of its close relationship with soil organic matter content. Moreover, vegetation indices, such as the Normalized Difference......There is a great challenge in combining soil proximal spectra and remote sensing spectra to improve the accuracy of soil organic carbon (SOC) models. This is primarily because mixing of spectral data from different sources and technologies to improve soil models is still in its infancy. The first...... parameters and soil maps were compiled to predict topsoil SOC using Cubist regression and Bayesian kriging. The results showed that the model developed from RS data, ancillary environmental data and laboratory spectral data yielded a lower root mean square error (RMSE) (2.8%) and higher R2 (0.59) than...

  18. Hadron spectra from a non-relativistic model with confining harmonic potential

    Directory of Open Access Journals (Sweden)

    Cuervo-Reyes Eduardo

    2003-01-01

    Full Text Available Hadron spectra and other properties of quark systems are studied in the framework of a non-relativistic spinindependent phenomenological model. The chosen confining potential is harmonic, which allowed us to obtain analytical solutions for both meson and baryon (of equal constituent quarks spectra. The introduced parameters are fixed from the low-lying levels of heavy quark mesons. The requirement of flavor independence is imposed, and it restricts the possible choices of inter-quark potentials. The hyper-spherical coordinates are considered for the solution of the three-body problem.

  19. Prediction of beta-lactoglobulin genotypes based on milk Fourier transform infrared spectra

    NARCIS (Netherlands)

    Rutten, M.J.M.; Bovenhuis, H.; Heck, J.M.L.; Arendonk, van J.A.M.

    2011-01-01

    ß-Lactoglobulin (ß-LG) genotypes are associated with differences in bovine milk protein composition. Therefore, ß-LG genotypes are of direct relevance for the dairy industry. In this study, we predicted ß-lactoglobulin genotypes based on routinely recorded milk Fourier transform infrared spectra

  20. Riesz bases generated by the spectra of Sturm-Liouville problems

    Directory of Open Access Journals (Sweden)

    Tigran Harutyunyan

    2013-03-01

    Full Text Available Let ${lambda _n^2} _{n = 0}^infty$ be the spectra of a Sturm-Liouville problem on $[0,pi ]$. We investigate the question: Do the systems ${ cos(lambda_nx} _{n = 0}^infty$ or ${ sin(lambda_n x} _{n = 0}^infty$ form Riesz bases in ${L^2}[0,pi ]$? The answer is almost always positive.

  1. SpecTracer: A Python-Based Interactive Solution for Echelle Spectra Reduction

    Science.gov (United States)

    Romero Matamala, Oscar Fernando; Petit, Véronique; Caballero-Nieves, Saida Maria

    2018-01-01

    SpecTracer is a newly developed interactive solution to reduce cross dispersed echelle spectra. The use of widgets saves the user the steep learning curves of currently available reduction software. SpecTracer uses well established image processing techniques based on IRAF to succesfully extract the stellar spectra. Comparisons with other reduction software, like IRAF, show comparable results, with the added advantages of ease of use, platform independence and portability. This tool can obtain meaningful scientific data and serve also as a training tool, especially for undergraduates doing research, in the procedure for spectroscopic analysis.

  2. 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.

  3. Resonant Spectra of Malignant Breast Cancer Tumors Using the Three-Dimensional Electromagnetic Fast Multipole Model. Part 1

    Science.gov (United States)

    El-Shenawee, Magda

    2003-01-01

    An intensive numerical study for the resonance scattering of malignant breast cancer tumors is presented. The rigorous three-dimensional electromagnetic model, based on the equivalence theorem, is used to obtain the induced electric and magnetic currents on the breast and tumor surfaces. The results show that a non-spherical malignant tumor can be characterized based its spectra regardless of its orientation, the incident polarization, or the incident or scattered directions. The tumor's spectra depend solely on its physical characteristics (i.e., the shape and the electrical properties), however, their locations are not functions of its burial depth. This work provides a useful guidance to select the appropriate frequency range for the tumor's size.

  4. 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.

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

    Science.gov (United States)

    2016-04-19

    Ocean Modelling 102 (2016) 1–13 Contents lists available at ScienceDirect Ocean Modelling journal homepage: www.elsevier.com/locate/ocemod Drag ...2015 Revised 3 February 2016 Accepted 16 April 2016 Available online 19 April 2016 Keywords: Wind waves WAVEWATCH III, Drag coefficient Wave...1688 source function is used to calculate drag coefficients from both the scanning radar altimeter (SRA) measured two dimensional wave spectra

  6. Estimating and correcting mie scattering in synchrotron-based microscopic fourier transform infrared spectra by extended multiplicative signal correction.

    Science.gov (United States)

    Kohler, A; Sulé-Suso, J; Sockalingum, G D; Tobin, M; Bahrami, F; Yang, Y; Pijanka, J; Dumas, P; Cotte, M; van Pittius, D G; Parkes, G; Martens, H

    2008-03-01

    We present an approach for estimating and correcting Mie scattering occurring in infrared spectra of single cells, at diffraction limited probe size, as in synchrotron based microscopy. The Mie scattering is modeled by extended multiplicative signal correction (EMSC) and subtracted from the vibrational absorption. Because the Mie scattering depends non-linearly on alpha, the product of the radius and the refractive index of the medium/sphere causing it, a new method was developed for estimating the Mie scattering by EMSC for unknown radius and refractive index of the Mie scatterer. The theoretically expected Mie contributions for a range of different alpha values were computed according to the formulae developed by Van de Hulst (1957). The many simulated spectra were then summarized by a six-dimensional subspace model by principal component analysis (PCA). This subspace model was used in EMSC to estimate and correct for Mie scattering, as well as other additive and multiplicative interference effects. The approach was applied to a set of Fourier transform infrared (FT-IR) absorbance spectra measured for individual lung cancer cells in order to remove unwanted interferences and to estimate ranges of important alpha values for each spectrum. The results indicate that several cell components may contribute to the Mie scattering.

  7. 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.

  8. Toward the Analysis of JWST Exoplanet Spectra: Identifying Troublesome Model Parameters

    Science.gov (United States)

    Baudino, Jean-Loup; Mollière, Paul; Venot, Olivia; Tremblin, Pascal; Bézard, Bruno; Lagage, Pierre-Olivier

    2017-12-01

    Given the forthcoming launch of the James Webb Space Telescope (JWST), which will allow observing exoplanet atmospheres with unprecedented signal-to-noise ratio, spectral coverage, and spatial resolution, the uncertainties in the atmosphere modeling used to interpret the data need to be assessed. As the first step, we compare three independent 1D radiative-convective models: ATMO, Exo-REM, and petitCODE. We identify differences in physical and chemical processes that are taken into account thanks to a benchmark protocol we have developed. We study the impact of these differences on the analysis of observable spectra. We show the importance of selecting carefully relevant molecular linelists to compute the atmospheric opacity. Indeed, differences between spectra calculated with Hitran and ExoMol exceed the expected uncertainties of future JWST observations. We also show the limits of the precision of the models due to uncertainties on alkali and molecule lineshape, which induce spectral effects that are also larger than the expected JWST uncertainties. We compare two chemical models, Exo-REM and Venot Chemical Code, which do not lead to significant differences in the emission or transmission spectra. We discuss the observational consequences of using equilibrium or out-of-equilibrium chemistry and the major impact of phosphine, detectable with the JWST. Each of the models has benefited from the benchmarking activity and has been updated. The protocol developed in this paper and the online results can constitute a test case for other models.

  9. Radiative transfer modeling of MESSENGER VIRS spectra: Detection and mapping of submicroscopic iron and carbon

    Science.gov (United States)

    Trang, David; Lucey, Paul G.; Izenberg, Noam R.

    2017-09-01

    We model the spectral effects of submicroscopic Fe and submicroscopic C particles within a transparent mineral host in order to investigate whether such materials could reproduce the major spectral characteristics of Mercury's reflectance spectra (i.e., low reflectance relative to the Moon, a lack of Fe absorption features in the near infrared, and an increasing continuum slope between visible and near-infrared wavelengths). By using the radiative transfer technique to model the VIRS (Visible and Infrared Spectrograph) spectral dataset obtained from the MESSENGER (MErcury Surface, Space ENvironment, GEochemistry, and Ranging) mission, we found that our spectral models based on nanophase and microphase Fe and C consistently fit the VIRS data (except of regions of Mercury's low-reflectance material). Our models show that the mean global submicroscopic Fe abundance is 2.5 wt%, which exceeds the total Fe abundances obtained from the MESSENGER Gamma-Ray Spectrometer (GRS) and the X-Ray Spectrometer (XRS) and the global average submicroscopic C abundance is 1.9 wt%, which is within the three-standard-deviation level of the MESSENGER GRS C measurements for Mercury's northern hemisphere. We also produced nanophase and microphase Fe and C abundance maps that show: (1) submicroscopic C is present at percent levels across the surface, (2) the spatial variations of submicroscopic particle abundances are correlated to the maximum surface temperature, (3) lower concentrations of nanophase Fe in fresh craters and their ejecta, (4) the submicroscopic Fe abundance is lower in the northern volcanic plains and Caloris basin than the global average, (5) the submicroscopic C and Fe abundances are very low around NE Rachmaninoff, a pyroclastic deposit, and (6) the submicroscopic particle abundances vary between low-reflectance material (LRM) deposits. In correlating these maps to geology and surface temperatures, we concluded that Ostwald ripening is responsible for the longitudinal and

  10. The Automatic Recognition of the Abnormal Sky-subtraction Spectra Based on Hadoop

    Science.gov (United States)

    An, An; Pan, Jingchang

    2017-10-01

    The skylines, superimposing on the target spectrum as a main noise, If the spectrum still contains a large number of high strength skylight residuals after sky-subtraction processing, it will not be conducive to the follow-up analysis of the target spectrum. At the same time, the LAMOST can observe a quantity of spectroscopic data in every night. We need an efficient platform to proceed the recognition of the larger numbers of abnormal sky-subtraction spectra quickly. Hadoop, as a distributed parallel data computing platform, can deal with large amounts of data effectively. In this paper, we conduct the continuum normalization firstly and then a simple and effective method will be presented to automatic recognize the abnormal sky-subtraction spectra based on Hadoop platform. Obtain through the experiment, the Hadoop platform can implement the recognition with more speed and efficiency, and the simple method can recognize the abnormal sky-subtraction spectra and find the abnormal skyline positions of different residual strength effectively, can be applied to the automatic detection of abnormal sky-subtraction of large number of spectra.

  11. 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.

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

    Science.gov (United States)

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

    2009-01-01

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

  13. Modeling 237 Lyman-α spectra of the MUSE-Wide survey

    Science.gov (United States)

    Gronke, Max

    2017-12-01

    We compare 237 Lyman-α (Lyα) spectra of the MUSE-Wide survey to a suite of radiative transfer simulations consisting of a central luminous source within a concentric, moving shell of neutral gas, and dust. This six parameter shell-model has been used numerously in previous studies, however, on significantly smaller data-sets. We find that the shell-model can reproduce the observed spectral shape very well - better than the also common "Gaussian-minus-Gaussian" model which we also fitted to the dataset. Specifically, we find that 94% of the fits possess a goodness-of-fit value of p(χ2) > 0.1. The large number of spectra allows us to robustly characterize the shell-model parameter range, and consequently, the spectral shapes typical for realistic spectra. We find that the vast majority of the Lyα spectral shapes require an outflow and only 5% are well-fitted through an inflowing shell. In addition, we find 46% of the spectra to be consistent with a neutral hydrogen column density < 1017 cm-2 - suggestive of a non-negligible fraction of continuum leakers in the MUSE-Wide sample. Furthermore, we correlate the spectral against the Lyα halo properties against each other but do not find any strong correlation. The full Table A.1 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A139

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

    Directory of Open Access Journals (Sweden)

    E. C. Turner

    2016-11-01

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

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

    Directory of Open Access Journals (Sweden)

    Yi Peng

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

  16. 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

  17. QM/MM-Based Calculations of Absorption and Emission Spectra of LSSmOrange Variants.

    Science.gov (United States)

    Bergeler, Maike; Mizuno, Hideaki; Fron, Eduard; Harvey, Jeremy N

    2016-12-15

    The goal of this computational work is to gain new insight into the photochemistry of the fluorescent protein (FP) LSSmOrange. This FP is of interest because besides exhibiting the eponymous large spectral shift (LSS) between the absorption and emission energies, it has been experimentally observed that it can also undergo a photoconversion process, which leads to a change in the absorption wavelength of the chromophore (from 437 to 553 nm). There is strong experimental evidence that this photoconversion is caused by decarboxylation of a glutamate located in the close vicinity of the chromophore. Still, the exact chemical mechanism of the decarboxylation process as well as the precise understanding of structure-property relations in the measured absorption and emission spectra is not yet fully understood. Therefore, hybrid quantum mechanics/molecular mechanics (QM/MM) calculations are performed to model the absorption and emission spectra of the original and photoconverted forms of LSSmOrange. The necessary force-field parameters of the chromophore are optimized with CGenFF and the FFToolkit. A thorough analysis of QM methods to study the excitation energies of this specific FP chromophore has been carried out. Furthermore, the influence of the size of the QM region has been investigated. We found that QM/MM calculations performed with time-dependent density functional theory (CAM-B3LYP/D3/6-31G*) and QM calculations performed with the semiempirical ZIndo/S method including a polarizable continuum model can describe the excitation energies reasonably well. Moreover, already a small QM region size seems to be sufficient for the study of the photochemistry in LSSmOrange. Especially, the calculated ZIndo spectra are in very good agreement with the experimental ones. On the basis of the spectra obtained, we could verify the experimentally assigned structures.

  18. 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)

  19. 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)

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

    Directory of Open Access Journals (Sweden)

    K. Beier

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

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-08-16

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

  3. 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.

  4. Thermal Infrared Spectra of a Suite of Forsterite Samples and Ab-initio Modelling of theirs Spectra

    Science.gov (United States)

    Maturilli, A.; Stangarone, C.; Helbert, J.; Tribaudino, M.; Prencipe, M.

    2017-12-01

    Forsterite is the dominating component in olivine, a major constituent in ultrafemic rocks, as well as planetary bodies. Messenger X-ray spectrometer has shown that Mg-rich silicate minerals, such as enstatite and forsterite, dominate Mercury's surface (Weider et al 2012). A careful and detailed acquaintance with the forsterite spectral features and their dependence wrt environmental conditions on Mercury is needed to interpret the remote sensing data from previous and forthcoming missions. We propose an experimental vs calculation approach to reproduce and describe the spectral features of forsterite. TIR emissivity measurements are performed by the Planetary Spectroscopy Laboratory (PSL) of DLR. PSL offers the unique capability to measure the emissivity of samples at temperature up to 1000K under vacuum conditions. TIR emissivity and reflectance measurements are performed on 11 olivine samples having a different composition within the forsterite-fayalite series. When available, the sample has been measured in 2 different grain sizes (chameleon-like effects of Mercury surface already observed (Helbert et al. 2013), this study wants to point out the main spectral features due to the composition and temperature. Our results are used to create a theoretical background to interpret the high temperature infrared emissivity spectra from MERTIS onboard the ESA BepiColombo mission to Mercury (Helbert et al. 2010).

  5. 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…

  6. Seasonal variations of stratospheric age spectra in the Goddard Earth Observing System Chemistry Climate Model (GEOSCCM)

    Science.gov (United States)

    Li, Feng; Waugh, Darryn W.; Douglass, Anne R.; Newman, Paul A.; Pawson, Steven; Stolarski, Richard S.; Strahan, Susan E.; Nielsen, J. Eric

    2012-03-01

    The stratospheric age spectrum is the probability distribution function of the transit times since a stratospheric air parcel had last contact with a tropospheric boundary region. Previous age spectrum studies have focused on its annual mean properties. Knowledge of the age spectrum's seasonal variability is very limited. In this study, we investigate the seasonal variations of the stratospheric age spectra using the pulse tracer method in the Goddard Earth Observing System Chemistry Climate Model (GEOSCCM). The relationships between the age spectrum and the boundary impulse response (BIR) are reviewed, and a simplified method to reconstruct seasonally varying age spectra is introduced. The age spectra in GEOSCCM have strong seasonal cycles, especially in the lowermost and lower stratosphere and in the subtropical overworld. These changes reflect the seasonal evolution of the Brewer-Dobson circulation, isentropic mixing, and transport barriers. We also investigate the seasonal and interannual variations of the BIRs. Our results clearly show that computing an ensemble of seasonally dependent BIRs is necessary in order to capture the seasonal and annual mean properties of the stratospheric age spectrum.

  7. 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

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

    Science.gov (United States)

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

    2015-02-01

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

  9. 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.

  10. 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.

  11. Modeling solar oscillation power spectra. II. Parametric model of spectral lines observed in Doppler-velocity measurements

    International Nuclear Information System (INIS)

    Vorontsov, Sergei V.; Jefferies, Stuart M.

    2013-01-01

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

  12. Modeling solar oscillation power spectra. II. Parametric model of spectral lines observed in Doppler-velocity measurements

    Energy Technology Data Exchange (ETDEWEB)

    Vorontsov, Sergei V. [Astronomy Unit, School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Jefferies, Stuart M., E-mail: S.V.Vorontsov@qmul.ac.uk, E-mail: stuartj@ifa.hawaii.edu [Institute for Astronomy, University of Hawaii, 34 Ohia Ku Street, Pukalani, HI 96768 (United States)

    2013-11-20

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

  13. 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.

  14. Calculational analysis of errors for various models of an experiment on measuring leakage neutron spectra

    International Nuclear Information System (INIS)

    Androsenko, A.A.; Androsenko, P.A.; Deeva, V.V.; Prokof'eva, Z.A.

    1990-01-01

    Analysis is made for the effect of mathematical model accuracy of the system concerned on the calculation results using the BRAND program system. Consideration is given to the impact of the following factors: accuracy of neutron source energy-angular characteristics description, various degrees of system geometry approximation, adequacy of Monte-Carlo method estimation to a real physical neutron detector. The calculation results analysis is made on the basis of the experiments on leakage neutron spectra measurement in spherical lead assemblies with the 14 MeV-neutron source in the centre. 4 refs.; 2 figs.; 10 tabs

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

    DEFF Research Database (Denmark)

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

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

  16. Modeling of fluorescence line-narrowed spectra in weakly coupled dimers in the presence of excitation energy transfer

    Science.gov (United States)

    Lin, Chen; Reppert, Mike; Feng, Ximao; Jankowiak, Ryszard

    2014-07-01

    This work describes simple analytical formulas to describe the fluorescence line-narrowed (FLN) spectra of weakly coupled chromophores in the presence of excitation energy transfer (EET). Modeling studies for dimer systems (assuming low fluence and weak coupling) show that the FLN spectra (including absorption and emission spectra) calculated for various dimers using our model are in good agreement with spectra calculated by: (i) the simple convolution method and (ii) the more rigorous treatment using the Redfield approach [T. Renger and R. A. Marcus, J. Chem. Phys. 116, 9997 (2002)]. The calculated FLN spectra in the presence of EET of all three approaches are very similar. We argue that our approach provides a simplified and computationally more efficient description of FLN spectra in the presence of EET. This method also has been applied to FLN spectra obtained for the CP47 antenna complex of Photosystem II reported by Neupane et al. [J. Am. Chem. Soc. 132, 4214 (2010)], which indicated the presence of uncorrelated EET between pigments contributing to the two lowest energy (overlapping) exciton states, each mostly localized on a single chromophore. Calculated and experimental FLN spectra for CP47 complex show very good qualitative agreement.

  17. Thermal emission from particulate surfaces: A comparison of scattering models with measured spectra

    Science.gov (United States)

    Moersch, J. E.; Christensen, P. R.

    1995-01-01

    Emissivity spectra of particulate mineral samples are highly dependent on particle size when that size is comparable to the wavelength of light emitted (5-50 micrometers for the midinfrared). Proper geologic interpretation of data from planetary infrared spectrometers will require that these particle size effects be well understood. To address this issue, samples of quartz powders were produced with narrow, well-characterized particle size distributions. Mean particle diameters in these samples ranged from 15 to 227 micrometers. Emission spectra of these powders allow the first detailed comparison of the complex spectral variations with particle size observed in laboratory data with the predictions of radiative transfer models. Four such models are considered here. Hapke's relectance theory (converted to emissivity via Kirchoff's law) is the first model tested. Hapke's more recently published emission theory is also employed. The third model, the 'Mie/Conel' model, uses Mie single scattering with a two-stream approximation for multiple scattering. This model, like the first, is a converted reflec- tance model. Mie scattering assumes particles are both spherical and well separated, which is not true for the quartz powders, but includes diffraction effects. The fourth model uses the Mie solution for single scattering by spheres and inputs those results into the multiple scattering formalism of Hapke's emission theory. The results of the four models are considered in relation to the values of the optical constants n and k. We have grouped these as class 1 (k large), class 2 (k moderate, n is approximately 2), class 3 (k small, n is approximately 2), and class 4 (k small, n is approximately 1). In general, the Mie/Hapke hybrid model does best at predicting variations with grain size. In particular, it predicts changes of the correct pattern, although incorrect magnitude, for class 1 bands, where large increases in emissivity with decreasing grain size are observed

  18. 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.

  19. Modelling the response of size and diversity spectra of fish assemblages to changes in exploitation

    DEFF Research Database (Denmark)

    Gislason, Henrik; Rice, J.

    1998-01-01

    In this paper we investigate whether single and multispecies fisheries models call be used to predict the response of sire and diversity spectra of fish assemblages to changes in exploitation. Both types of models estimate that the slope of the size spectrum will steepen and the intercept...... will increase when fishing intensity increases, while the response of the slope and intercept of the diversity spectrum depend on the model used. The changes in the slope and intercept of the size spectrum are found to be proportional to the change in fishing intensity. The proportionality is insensitive...... to changes in natural mortality, but sensitive to changes in growth and to the relationship between stock and recruitment. The results agree will with results obtained from previous analysis of survey data from the North Sea and suggest that the slope of the size spectrum is a useful measure of fishing...

  20. SpectrRelax: An application for Mössbauer spectra modeling and fitting

    Science.gov (United States)

    Matsnev, M. E.; Rusakov, V. S.

    2012-10-01

    The SpectrRelax application was created for analysis and fitting of absorption and emission Mossbauer spectra of isotopes with 1/2 ↔ 3/2 transitions. Available models include a single Pseudo-Voigt line, doublet, and a sextet, a number of relaxation models, and a distribution of hyperfine/relaxation parameters of any model. SpectRelax can evaluate user supplied analytical expressions of model parameters and their error estimates. Complex parameter constraints or even new models can be implemented by setting parameter values to analytical expressions. Optimal model parameters search is performed using a maximum likelihood criterion in a Levenberg-Marquardt (L-M) algorithm. In the search process, a matrix of linear correlation coefficients between model parameters is calculated along with the error estimates, which allows better understanding of the optimized results. Partial derivatives of the model functions are evaluated using a "dual numbers" algorithm, which provides exact derivatives values at any point and improves the L-M method convergence. SpectrRelax runs under Windows operating systems by Microsoft. The application has a modern graphical user interface with extensive model editing and preview capabilities.

  1. 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.

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

    Science.gov (United States)

    Simon, T.; Linsky, J. L.

    1980-01-01

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

  3. 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.

  4. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Leviatan, A.; Kirson, M.W.

    1988-11-15

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

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

    International Nuclear Information System (INIS)

    Leviatan, A.; Kirson, M.W.

    1988-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Chao-Qiang Geng

    2015-01-01

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

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

    International Nuclear Information System (INIS)

    Geng, Chao-Qiang; Lee, Chung-Chi; Shen, Jia-Liang

    2015-01-01

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

  9. 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...

  10. 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)

  11. Monte Carlo model to describe depth selective fluorescence spectra of epithelial tissue: applications for diagnosis of oral precancer.

    Science.gov (United States)

    Pavlova, Ina; Weber, Crystal Redden; Schwarz, Richard A; Williams, Michelle; El-Naggar, Adel; Gillenwater, Ann; Richards-Kortum, Rebecca

    2008-01-01

    We present a Monte Carlo model to predict fluorescence spectra of the oral mucosa obtained with a depth-selective fiber optic probe as a function of tissue optical properties. A model sensitivity analysis determines how variations in optical parameters associated with neoplastic development influence the intensity and shape of spectra, and elucidates the biological basis for differences in spectra from normal and premalignant oral sites. Predictions indicate that spectra of oral mucosa collected with a depth-selective probe are affected by variations in epithelial optical properties, and to a lesser extent, by changes in superficial stromal parameters, but not by changes in the optical properties of deeper stroma. The depth selective probe offers enhanced detection of epithelial fluorescence, with 90% of the detected signal originating from the epithelium and superficial stroma. Predicted depth-selective spectra are in good agreement with measured average spectra from normal and dysplastic oral sites. Changes in parameters associated with dysplastic progression lead to a decreased fluorescence intensity and a shift of the spectra to longer emission wavelengths. Decreased fluorescence is due to a drop in detected stromal photons, whereas the shift of spectral shape is attributed to an increased fraction of detected photons arising in the epithelium.

  12. 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.

  13. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

    Science.gov (United States)

    Grimme, Stefan; Bannwarth, Christoph; Dohm, Sebastian; Hansen, Andreas; Pisarek, Jana; Pracht, Philipp; Seibert, Jakob; Neese, Frank

    2017-11-13

    We present a composite procedure for the quantum-chemical computation of spin-spin-coupled 1 H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, computation of the relative free energies and NMR parameters, and solving the spin Hamiltonian. In this way the NMR-specific nuclear permutation problem is solved, and the correct spin symmetries are obtained. Energies, shielding constants, and spin-spin couplings are computed at state-of-the-art DFT levels with continuum solvation. A few (in)organic and transition-metal complexes are presented, and very good, unprecedented agreement between the theoretical and experimental spectra was achieved. The approach is routinely applicable to systems with up to 100-150 atoms and may open new avenues for the detailed (conformational) structure elucidation of, for example, natural products or drug molecules. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

    Science.gov (United States)

    Luber, Sandra

    2017-03-14

    We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

  19. 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.

  20. 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

  1. Dual regression physiological modeling of resting-state EPI power spectra: Effects of healthy aging.

    Science.gov (United States)

    Viessmann, Olivia; Möller, Harald E; Jezzard, Peter

    2018-02-02

    Aging and disease-related changes in the arteriovasculature have been linked to elevated levels of cardiac cycle-induced pulsatility in the cerebral microcirculation. Functional magnetic resonance imaging (fMRI), acquired fast enough to unalias the cardiac frequency contributions, can be used to study these physiological signals in the brain. Here, we propose an iterative dual regression analysis in the frequency domain to model single voxel power spectra of echo planar imaging (EPI) data using external recordings of the cardiac and respiratory cycles as input. We further show that a data-driven variant, without external physiological traces, produces comparable results. We use this framework to map and quantify cardiac and respiratory contributions in healthy aging. We found a significant increase in the spatial extent of cardiac modulated white matter voxels with age, whereas the overall strength of cardiac-related EPI power did not show an age effect. Copyright © 2018. Published by Elsevier Inc.

  2. Accurate modeling of benchmark x-ray spectra from highly charged ions of tungsten

    International Nuclear Information System (INIS)

    Ralchenko, Yuri; Tan, Joseph N.; Gillaspy, J. D.; Pomeroy, Joshua M.; Silver, Eric

    2006-01-01

    We present detailed collisional-radiative modeling for a benchmark x-ray spectrum of highly charged tungsten ions in the range between 3 and 10 A ring produced in an electron beam ion trap (EBIT) with a beam energy of 4.08 keV. Remarkably good agreement between calculated and measured spectra was obtained without adjustable parameters, highlighting the well-controlled experimental conditions and the sophistication of the kinetic simulation of the non-Maxwellian tungsten plasma. This agreement permitted the identification of spectral lines from Cu-like W 45+ and Ni-like W 46+ ions, led to the reinterpretation of a previously known line in Ni-like ion as an overlap of electric-quadrupole and magnetic-octupole lines, and revealed subtle features in the x-ray spectrum arising from the dominance of forbidden transitions between excited states. The importance of level population mechanisms specific to the EBIT plasma is discussed as well

  3. Cooperativity in Molecular Dynamics Structural Models and the Dielectric Spectra of 1,2-Ethanediol

    Science.gov (United States)

    Usacheva, T. M.

    2018-05-01

    Linear relationships are established between the experimental equilibrium correlation factor and the molecular dynamics (MD) mean value of the O-H···O bond angle and the longitudinal component of the unit vector of the mean statistical dipole moment of the cluster in liquid 1,2-ethanediol (12ED). The achievements of modern MD models in describing the experimental dispersion of the permittivity of 12ED by both continuous and discrete relaxation time spectra are analyzed. The advantage computer MD experiments have over dielectric spectroscopy for calculating relaxation time and determining the molecular diffusion mechanisms of the rearrangement of the network 12ED structure, which is more complex than water, is demonstrated.

  4. 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 ...

  5. Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model

    Science.gov (United States)

    Sherman, A.

    2018-05-01

    The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions , temperatures and electron concentrations with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at . At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from at the highest temperatures to U  =  2t at for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for . For and doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    A high temperature PEM (HTPEM) fuel cell model capable of simulating both steady state and dynamic operation is presented. The purpose is to enable extraction of unknown parameters from sets of impedance spectra and polarisation curves. The model is fitted to two polarisation curves and four...

  7. 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

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

    Directory of Open Access Journals (Sweden)

    Mahmuda Khatun

    2016-06-01

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

  9. Influence of temperature on vibrational spectra and consequences for the predictive ability of multivariate models

    NARCIS (Netherlands)

    Wülfert, F.; Kok, W. T.; Smilde, A. K.

    1998-01-01

    Temperature, pressure, viscosity, and other process variables fluctuate during an industrial process. When vibrational spectra are measured on- or in-line for process analytical and control purposes, the fluctuations influence the shape of the spectra in a nonlinear manner. The influence of these

  10. 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 user interacts with the system by means of menus and screens that allow the user to select various applications and to enter information pertinent to a measurement. This information, along with the plutonium weight-percent-abundance results from the data analysis, is stored in dBASE III files. The spectral-data-analysis program, IAEAPU, determines the relative plutonium isotopic abundances from gamma-ray peaks in the 110- to 390-keV region of the spectral data. The program is compact so that it may be used on a portable, battery-operated, laptop, personal computer (PC) that uses a 3-1/2-in. floppy diskette. This is intended to be the final report on this work. We describe in detail the data-analysis methodology, the software, and the operation of the plutonium gamma-ray analysis system. 10 refs., 1 fig., 2 tabs

  11. Modeling Soft Excess with GRMHD Accretion for XMM-Newton Spectra of Bright AGNs

    Science.gov (United States)

    Fukumura, K.; Haba, Y.; Takahashi, M.; Tombesi, F.

    2017-10-01

    Despite a number of well-studied X-ray observations of the so called soft excess (SE) from a certain class of AGNs in the past decades, its physical identification has remained to be elusive to date. With the absence of a single leading model, a few competing scenarios have been proposed. In this presentation, we show that the innermost plasma accretion under strong gravity can develop into an MHD shock front at r < 5 r_{g} where incoming thermal disk photons (of ˜ 10 eV) are efficiently Compton up-scattered by shock-accelerated electrons in its downstream region to produce the observed SE feature. Considering all the relativistic effects in our treatment, our GRMHD Comptonization model, consisting of (1) disk photon temperature (kT_{bb}), electron energy (Θ_{e}) and inclination (θ_{obs}) for a given black hole spin (a/m), can naturally provide the SE spectra for a fiducial parameter set by solving GRMHD flows. Our calculations indicate that the Comptonizing region is very compact just outside the black hole event horizon resembling a putative 'coronae' with a characteristic electron energy on the order of ˜ 100 keV determined by shock strength. We also show preliminary spectral analysis results for some stereotypical PG and NLS1 AGNs.

  12. 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...... 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...

  13. Coherent backscattering effect in spectra of icy satellites and its modeling using multi-sphere T-matrix (MSTM) code for layers of particles

    Science.gov (United States)

    Pitman, Karly M.; Kolokolova, Ludmilla; Verbiscer, Anne J.; Mackowski, Daniel W.; Joseph, Emily C. S.

    2017-12-01

    The coherent backscattering effect (CBE), the constructive interference of light scattering in particulate surfaces (e.g., regolith), manifests as a non-linear increase in reflectance, or opposition surge, and a narrow negative polarization feature at small solar phase angles. Due to a strong dependence of the amplitude and angular width of this opposition surge on the absorptive characteristics of the surface material, CBE also produces phase-angle-dependent variations in the near-infrared spectra. In this paper we present a survey of such variations in the spectra of icy satellites of Saturn obtained by the Cassini spacecraft's Visual and Infrared Mapping Spectrometer (VIMS) and in the ground-based spectra of Oberon, a satellite of Uranus, obtained with TripleSpec, a cross-dispersed near-infrared spectrometer on the Astrophysical Research Consortium 3.5-m telescope located at the Apache Point Observatory near Sunspot, New Mexico. The paper also presents computer modeling of the saturnian satellite spectra and their phase-angle variations using the most recent version of the Multi-Sphere T-Matrix (MSTM) code developed to simulate light scattering by layers of randomly distributed spherical particles. The modeling allowed us not only to reproduce the observed effects but also to estimate characteristics of the icy particles that cover the surfaces of Rhea, Dione, and Tethys.

  14. Assessment of the Fluorescence Spectra Characteristics of Dissolved Organic Matter Derived from Organic Waste Composting Based on Projection Pursuit Classification (PPC).

    Science.gov (United States)

    Wei, Zi-min; Wang, Xing-lei; Pan, Hong-wei; Zhao, Yue; Xie, Xin-yu; Zhao, Yi; Zhang, Lin-xue; Zhao, Tao-zhi

    2015-10-01

    The characteristics of fluorescence spectra of dissolved organic matter (DOM) derived from composting is one of the key ways to assess the compost maturity. However, the existing methods mainly focus on the qualitative description for the humification degree of compost. In this paper, projection pursuit classification (PPC) was conducted to quantitative assess the grades of compost maturity, based on the characteristics of fluorescence spectra of DOM. Eight organic wastes (chicken manure, swine manure, kitchen waste, lawn waste, fruits and vegetables waste, straw, green waste, and municipal solid waste) composting were conducted, the germination percentage (GI) and fluorescence spectra of DOM were measured during composting. Statistic analysis with all fluorescence parameters of DOM indicated that I436/I383 (a ratio between the fluorescence intensities at 436 and 383 nm in excitation spectra), FLR (an area ratio between fulvic-like region from 308 to 363 nm and total region in emission spectra), P(HA/Pro) (a regional integration ratio between humic acid-like region to protein-like region in excitation emission matrix (EEM) spectra), A4/A1 (an area ratio of the last quarter to the first quarter in emission spectra), r(A,C) (a ratio between the fluorescence intensities of peak A and peak C in EEM spectra) were correlated with each other (p parameters could be considered as comprehensive evaluation index system of PPC. Subsequently, the four degrades of compost maturity included the best degree of maturity (I, GI > 80%), better degree of compost maturity (II, 60% composting. The corresponding fluorescence parameter values were calculated at each degrade of compost maturity. Then the projection values were calculated based on PPC considering the above fluorescence parameter values. The projection value was 2.01 - 2.22 for I grade, 1.21 - 2.0 for II grade, 0.57 - 1.2 for III grade, and 0.10 - 0.56 for IV grade. Model validation was then carried out with composts samples

  15. Seismic site coefficients and acceleration design response spectra based on conditions in South Carolina : final report.

    Science.gov (United States)

    2014-11-15

    The simplified procedure in design codes for determining earthquake response spectra involves : estimating site coefficients to adjust available rock accelerations to site accelerations. Several : investigators have noted concerns with the site coeff...

  16. 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.)

  17. The effect of dimethylsulfoxide on absorption and fluorescence spectra of aqueous solutions of acridine orange base.

    Science.gov (United States)

    Markarian, Shiraz A; Shahinyan, Gohar A

    2015-12-05

    The photophysical properties of aqueous solutions of acridine orange base (AOB) in wide concentration range of dimethylsulfoxide (DMSO) were studied by using absorption and steady-state fluorescence spectroscopy techniques at room temperature. The absorption spectrum of acridine orange in water shows two bands at 468 and 490 nm which were attributed to the dimer ((AOBH)2(2+)) and monomer (AOBH(+)) species respectively. In DMSO solution for the same AOB concentration only the basic form was detected with the band at 428 nm. The addition of DMSO to AOB aqueous solution leads to the decrease of absorption band at 490 nm and the new absorption band increases at 428 nm due to deprotonated (basic) form of AO and the first isosbestic point occurs at 450 nm. The evolution of isosbestic point reveals that an other equilibrium, due to the self-association of DMSO molecules takes place. From the steady-state fluorescence spectra Stokes shifts were calculated for AOB in aqueous and DMSO solutions. The addition of DMSO into the aqueous solution induced the enhancement in the fluorescence intensity of the dye compared to those in water. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Characteristics of greenhouse gas concentrations derived from ground-based FTS spectra at Anmyeondo, South Korea

    Directory of Open Access Journals (Sweden)

    Y.-S. Oh

    2018-04-01

    Full Text Available Since the late 1990s, the meteorological observatory established in Anmyeondo (36.5382° N, 126.3311° E, and 30 m above mean sea level has been monitoring several greenhouse gases such as CO2, CH4, N2O, CFCs, and SF6 as a part of the Global Atmosphere Watch (GAW Program. A high resolution ground-based (g-b Fourier transform spectrometer (FTS was installed at this observation site in 2013 and has been operated within the frame work of the Total Carbon Column Observing Network (TCCON since August 2014. The solar spectra recorded by the g-b FTS cover the spectral range 3800 to 16 000 cm−1 at a resolution of 0.02 cm−1. In this work, the GGG2014 version of the TCCON standard retrieval algorithm was used to retrieve total column average CO2 and CH4 dry mole fractions (XCO2, XCH4 and from the FTS spectra. Spectral bands of CO2 (at 6220.0 and 6339.5 cm−1 center wavenumbers, CH4 at 6002 cm−1 wavenumber, and O2 near 7880 cm−1 were used to derive the XCO2 and XCH4. In this paper, we provide comparisons of XCO2 and XCH4 between the aircraft observations and g-b FTS over Anmyeondo station. A comparison of 13 coincident observations of XCO2 between g-b FTS and OCO-2 (Orbiting Carbon Observatory satellite measurements are also presented for the measurement period between February 2014 and November 2017. OCO-2 observations are highly correlated with the g-b FTS measurements (r2 = 0.884 and exhibited a small positive bias (0.189 ppm. Both data set capture seasonal variations of the target species with maximum and minimum values in spring and late summer, respectively. In the future, it is planned to further utilize the FTS measurements for the evaluation of satellite observations such as Greenhouse Gases Observing Satellite (GOSAT, GOSAT-2. This is the first report of the g-b FTS observations of XCO2 species over the Anmyeondo station.

  19. Development of the in-structure response spectra of the VVER-440 Model 230 Kozloduy Plant

    International Nuclear Information System (INIS)

    Kostov, M.K.; Prato, C.A.; Stevenson, J.D.

    1993-01-01

    The Kozloduy NPP is located in the North-West part of Bulgaria on the Danube river. The plant consists of four units of 440 MW and two units of 1,000 MW. In the last 15 years there have been three strong, intermediate depth earthquakes in the Vrancea seismic zone (1977, 1986, 1990) which have affected the NPP site. The Vrancea zone is located approximately 300 km northeast of the plant. It is known for the generation of strong, long-period seismic motions. In 1990 an intensive work program for qualification of the plant according to the international standards (IAEA 1991; IAEA 1992) was initiated. The work started by a project for site confirmation. As a result, new design seismic characteristics were obtained. A Review Level Earthquake is defined by a maximum acceleration of 0.2 g; a response spectrum is shown. The generation of the in-structure response spectra for units 1 and 2 VVER-440 Model 230 is presented in this paper. The coauthors belong to an IAEA Advisory Team assisting the seismic upgrading project of the Kozloduy plant

  20. Mass, NMR and CD spectra of some chiral Schiff bases of beta-poly ketones

    International Nuclear Information System (INIS)

    Ahmad, R.; Ahmad, N.; Malik, M.A.; Zia-ul-Haq, M.

    1996-01-01

    Chiral Schiff bases R,R-trans-1,2-bis[3-imino-1-phenyl-1-butanone] Cyclohexane (I) and R,R-trans-1,2-bis[5-imino-1-phenyl-1,3-hexa dione] cyclohexane (II) have been synthesized and their mass, NMR and CD spectra are reported. A number of Schiff bases containing azomethine (C=N-) group have been obtained by condensation of primary amines with an active carbonyl group. These ligands form stable complexes with metal ions especially if the amine and/or the carbonyl compound contain a second functional group sufficiently close to the site of condensation capable of forming five or six membered chelates. In recent years chelates of quadridentate Schiff bases derived from condensation of two moles of 1,2-diketones of salicyladehyde with one mole of 1,2-diamine have been extensively investigated. Condensation of 1,3,5-tri ketones with 1,2 diamines yield the so called compartmental ligands capable of binding one or two metal ions in different compartments. A number of mono and bimetallic complexes of such ligands have been characterized and their spectral studies reported. Chiral Schiff bases may be obtained condensing optically pure diamines (such as 1,2 diamino propane, 2,3-diaminobutane of trans 1,2-diaminocychohexane) with beta poly ketones or salicylaldehyde. The circular dichroism (CD) studies of chelates of with some of these chiral quadridentate ligands have already been reported. However to our knowledge no Schiff bases derived from condensation of chiral diamines with any 1,3,5-tri ketones have been characterized and their chelates reported. In this paper, we wish to report synthesis, proton magnetic resonance, mass, UV, IR and CD spectral studies of Schiff bases R,R-trans-1,2-Bis[3-imino-1-phenyl-1-butanone] cyclohexane(I) and R,R-trans 1,2-bis[5-imino-1-phenyl-1,3-hexa dione] cyclohexane(II). The transition metal chelates of (II) and their CD spectral studies have been reported separately. (author)

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

    Science.gov (United States)

    Kharchenko, Vasili

    2005-01-01

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

  2. Growth of the height of the inclusive spectra and the average multiplicity in the rapid pionisation model

    CERN Document Server

    Potupa, A S; Skadorov, V V

    1978-01-01

    It is shown that in the previously suggested rapid pionisation model the height of inclusive spectra and the averaged multiplicity increases as a fourth power and third power, respectively, of the total rapidity (Y=ln( square root s/m/sub p/) in a good agreement with the experimental data, obtained at ISR-CERN. (12 refs).

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

    NARCIS (Netherlands)

    VANSTEENIS, HG; TULEN, JHM; MULDER, LJM

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

  4. Modelling of the soft X-ray tungsten spectra expected to be registered by GEM detection system for WEST

    Directory of Open Access Journals (Sweden)

    Syrocki Łukasz

    2016-12-01

    Full Text Available In the future International Thermonuclear Experimental Reactor (ITER, the interaction between the plasma and the tungsten chosen as the plasma-facing wall material imposes that the hot central plasma loses energy by X-ray emission from tungsten ions. On the other hand, the registered X-ray spectra provide alternative diagnostics of the plasma itself. Highly ionized tungsten emits extremely complex X-ray spectra that can be understood only after exhaustive theoretical studies. The detailed analyses will be useful for proper interpretation of soft X-ray plasma radiation expected to be registered on ITER-like machines, that is, Tungsten (W Environment in Steady-state Tokamak (WEST. The simulations of the soft X-ray spectra structures for tungsten ions have been performed using the flexible atomic code (FAC package within the framework of collisional-radiative (CR model approach for electron temperatures and densities relevant to WEST tokamak.

  5. Modeling the Photoelectron Spectra of MoNbO2(-) Accounting for Spin Contamination in Density Functional Theory.

    Science.gov (United States)

    Thompson, Lee M; Hratchian, Hrant P

    2015-08-13

    Spin contamination in density functional studies has been identified as a cause of discrepancies between theoretical and experimental spectra of metal oxide clusters such as MoNbO2. We perform calculations to simulate the photoelectron spectra of the MoNbO2 anion using broken-symmetry density functional theory incorporating recently developed approximate projection methods. These calculations are able to account for the presence of contaminating spin states at single-reference computational cost. Results using these new tools demonstrate the significant effect of spin-contamination on geometries and force constants and show that the related errors in simulated spectra may be largely overcome by using an approximate projection model.

  6. Global stratospheric hydrogen peroxide distribution from MIPAS-Envisat full resolution spectra compared to KASIMA model results

    Directory of Open Access Journals (Sweden)

    S. Versick

    2012-06-01

    Full Text Available MIPAS-ENVISAT full resolution spectra were analyzed to obtain a global distribution of hydrogen peroxide (H2O2 in the stratosphere. H2O2 acts as reservoir gas for the HOx family (= H+OH+HO2 and thus, observations of H2O2 provide a better understanding of the HOx chemistry in the atmosphere. A retrieval approach based on constrained least squares fitting was developed and applied to small dedicated spectral analysis windows with maximum H2O2 information and minimum contribution of interfering gases. Due to a low signal to noise ratio in the measured spectra single profiles cannot be used for scientific interpretation and about 100 profiles have to be averaged temporally or spatially. Our retrievals of H2O2 from MIPAS measurements provide meaningful results between approximately 20 and 60 km. A possible impact by the high uncertainty of the reaction rate constant for HO2 + HO2→H2O2 + O2 in our 3D-CTM KASIMA is discussed. We find best agreement between model and observations for applying rate constants according to Christensen et al. (2002 however, a mismatch in vertical profile shape remains. The observations were compared to the model results of KASIMA focusing on low to mid latitudes. Good agreement in spatial distribution and in temporal evolution was found. Highest vmr of H2O2 in the stratosphere were observed and modeled in low latitudes shortly after equinox at about 30 km. The modelled diurnal cycle with lowest vmr shortly after sunrise and highest vmr in the afternoon is confirmed by the MIPAS observations.

  7. 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

  8. Soft Independent Modeling of Class Analogy (SIMCA) Modeling of Laser-Induced Plasma Emission Spectra of Edible Salts for Accurate Classification.

    Science.gov (United States)

    Lee, Yonghoon; Han, Song-Hee; Nam, Sang-Ho

    2017-09-01

    We report soft independent modeling of class analogy (SIMCA) analysis of laser-induced plasma emission spectra of edible salts from 12 different geographical origins for their classification model. The spectra were recorded by using a simple laser-induced breakdown spectroscopy (LIBS) device. Each class was modeled by principal component analysis (PCA) of the LIBS spectra. For the classification of a separate test data set, the SIMCA model showed 97% accuracy in classification. An additional insight could be obtained by comparing the SIMCA classification result with that of partial least squares discriminant analysis (PLS-DA). Different from SIMCA, the PLS-DA classification accuracy seems to be sensitive to addition of new sample classes to the whole data set. This indicates that the individual modeling approach (SIMCA) can be an alternative to global modeling (PLS-DA), particularly for the classification problems with a relatively large number of sample classes.

  9. 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.

  10. Modeling the complexity of acoustic emission during intermittent plastic deformation: Power laws and multifractal spectra.

    Science.gov (United States)

    Kumar, Jagadish; Ananthakrishna, G

    2018-01-01

    Scale-invariant power-law distributions for acoustic emission signals are ubiquitous in several plastically deforming materials. However, power-law distributions for acoustic emission energies are reported in distinctly different plastically deforming situations such as hcp and fcc single and polycrystalline samples exhibiting smooth stress-strain curves and in dilute metallic alloys exhibiting discontinuous flow. This is surprising since the underlying dislocation mechanisms in these two types of deformations are very different. So far, there have been no models that predict the power-law statistics for discontinuous flow. Furthermore, the statistics of the acoustic emission signals in jerky flow is even more complex, requiring multifractal measures for a proper characterization. There has been no model that explains the complex statistics either. Here we address the problem of statistical characterization of the acoustic emission signals associated with the three types of the Portevin-Le Chatelier bands. Following our recently proposed general framework for calculating acoustic emission, we set up a wave equation for the elastic degrees of freedom with a plastic strain rate as a source term. The energy dissipated during acoustic emission is represented by the Rayleigh-dissipation function. Using the plastic strain rate obtained from the Ananthakrishna model for the Portevin-Le Chatelier effect, we compute the acoustic emission signals associated with the three Portevin-Le Chatelier bands and the Lüders-like band. The so-calculated acoustic emission signals are used for further statistical characterization. Our results show that the model predicts power-law statistics for all the acoustic emission signals associated with the three types of Portevin-Le Chatelier bands with the exponent values increasing with increasing strain rate. The calculated multifractal spectra corresponding to the acoustic emission signals associated with the three band types have a maximum

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

    Science.gov (United States)

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

    2016-07-28

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

  12. Discrimination of paper and print types based on their laser induced breakdown spectra

    International Nuclear Information System (INIS)

    Metzinger, Anikó; Rajkó, Róbert; Galbács, Gábor

    2014-01-01

    In the present work, the analytical potential of laser induced breakdown spectroscopy (LIBS) for the discrimination of paper types and prints made by digital printers on these papers was assessed. Six different paper types (including standard office papers, color paper and non-bleached paper), and eight printers (including laser and inkjet, as well as color and black printers) were included in the study. Only one or two laser shots were delivered to each sample in order to cause minimal sample destruction and provide maximum spatial resolution. The statistical evaluation of LIBS spectra was performed by multiple methods including three comparative functions (linear correlation, sum of squared deviations and overlapping integral) as well as two advanced statistical methods (multivariate curve resolution alternating least squares (MCR-ALS) combined with classification tree and discriminant analysis (DA)). The best classification results were obtained with the newly introduced MCR-ALS/DA approach, which proved to be 96.3% accurate in the identification of the paper type and 83.3% accurate in the identification of the printer type, based on the LIBS spectrum collected from just a single laser shot to the sample. It was found that the UV part of the LIBS spectrum can be used most efficiently for the discrimination. - Highlights: • The potential of LIBS for the discrimination of paper and print types was assessed. • Six paper types and eight printers (a total of 54 samples) were included in the study. • Data evaluation was done using 3 comparative and 2 multivariate statistical methods. • The MCR-ALS/DA approach, when applied to UV LIBS data, gave best results. • Only one or two LIBS shots are needed for sample discrimination/identification

  13. Neutron spectra calculation and doses in a subcritical nuclear reactor based on thorium

    International Nuclear Information System (INIS)

    Medina C, D.; Hernandez A, P. L.; Hernandez D, V. M.; Vega C, H. R.; Sajo B, L.

    2015-10-01

    This paper describes a heterogeneous subcritical nuclear reactor with molten salts based on thorium, with graphite moderator and a source of 252 Cf, whose dose levels in the periphery allows its use in teaching and research activities. The design was done by the Monte Carlo method with the code MCNP5 where the geometry, dimensions and fuel was varied in order to obtain the best design. The result is a cubic reactor of 110 cm side with graphite moderator and reflector. In the central part they have 9 ducts that were placed in the direction of axis Y. The central duct contains the source of 252 Cf, of 8 other ducts, are two irradiation ducts and the other six contain a molten salt ( 7 LiF - BeF 2 - ThF 4 - UF 4 ) as fuel. For design the k eff , neutron spectra and ambient dose equivalent was calculated. In the first instance the above calculation for a virgin fuel was called case 1, then a percentage of 233 U was used and the percentage of Th was decreased and was called case 2. This with the purpose to compare two different fuels working inside the reactor. In the case 1 a value was obtained for the k eff of 0.13 and case 2 of 0.28, maintaining the subcriticality in both cases. In the dose levels the higher value is in case 2 in the axis Y with a value of 3.31 e-3 ±1.6% p Sv/Q this value is reported in for one. With this we can calculate the exposure time of personnel working in the reactor. (Author)

  14. First-Order Parametric Model of Reflectance Spectra for Dyed Fabrics

    Science.gov (United States)

    2016-02-19

    diffuse reflectance for the purpose of simulating the spectral response of military textiles containing different types and concentrations of near...which provides for both their inverse and direct modeling1. The dyes considered contain spectral features that are of interest to the U.S. Navy for...can be in terms of formulations based on the Beer -Lambert Law or its approximation, which is adopted for the parametric model considered here [8,9

  15. 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.

  16. 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.

  17. 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.

  18. 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)

  19. 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.

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

    International Nuclear Information System (INIS)

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

    1998-01-01

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

  1. A High Resolution Hydrometer Phase Classifier Based on Analysis of Cloud Radar Doppler Spectra.

    Energy Technology Data Exchange (ETDEWEB)

    Luke,E.; Kollias, P.

    2007-08-06

    The lifecycle and radiative properties of clouds are highly sensitive to the phase of their hydrometeors (i.e., liquid or ice). Knowledge of cloud phase is essential for specifying the optical properties of clouds, or else, large errors can be introduced in the calculation of the cloud radiative fluxes. Current parameterizations of cloud water partition in liquid and ice based on temperature are characterized by large uncertainty (Curry et al., 1996; Hobbs and Rangno, 1998; Intriery et al., 2002). This is particularly important in high geographical latitudes and temperature ranges where both liquid droplets and ice crystal phases can exist (mixed-phase cloud). The mixture of phases has a large effect on cloud radiative properties, and the parameterization of mixed-phase clouds has a large impact on climate simulations (e.g., Gregory and Morris, 1996). Furthermore, the presence of both ice and liquid affects the macroscopic properties of clouds, including their propensity to precipitate. Despite their importance, mixed-phase clouds are severely understudied compared to the arguably simpler single-phase clouds. In-situ measurements in mixed-phase clouds are hindered due to aircraft icing, difficulties distinguishing hydrometeor phase, and discrepancies in methods for deriving physical quantities (Wendisch et al. 1996, Lawson et al. 2001). Satellite-based retrievals of cloud phase in high latitudes are often hindered by the highly reflecting ice-covered ground and persistent temperature inversions. From the ground, the retrieval of mixed-phase cloud properties has been the subject of extensive research over the past 20 years using polarization lidars (e.g., Sassen et al. 1990), dual radar wavelengths (e.g., Gosset and Sauvageot 1992; Sekelsky and McIntosh, 1996), and recently radar Doppler spectra (Shupe et al. 2004). Millimeter-wavelength radars have substantially improved our ability to observe non-precipitating clouds (Kollias et al., 2007) due to their excellent

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-15

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

  3. New solar carbon abundance based on non-LTE CN molecular spectra

    International Nuclear Information System (INIS)

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

    1975-01-01

    A detailed non-LTE analysis of solar CN spectra strongly suggests a revised carbon abundance for the Sun. A value of log A/subc/=8.35plus-or-minus0.15 which is significantly lower than the presently accepted value of log A/subc/=8.55 is suggested. This revision may have important consequences in astrophysics

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

    Science.gov (United States)

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

    2017-01-01

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

  5. A combined optical and X-ray study of unobscured type 1 active galactic nuclei - I. Optical spectra and spectral energy distribution modelling

    Science.gov (United States)

    Jin, Chichuan; Ward, Martin; Done, Chris; Gelbord, Jonathan

    2012-03-01

    We present modelling and interpretation of the continuum and emission lines for a sample of 51 unobscured type 1 active galactic nuclei (AGNs). All of these AGNs have high-quality spectra from both XMM-Newton and the Sloan Digital Sky Survey. We extend the wavelength coverage where possible by adding simultaneous ultraviolet data from the OM onboard XMM-Newton. Our sample is selected based on low reddening in the optical and low gas columns implied by their X-ray spectra, except for one case, the broad absorption line quasar PG 1004+130. They also lack clear signatures for the presence of a warm absorber. Therefore, the observed characteristics of this sample are likely to be directly related to the intrinsic properties of the central engine.

  6. 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).

  7. Using diffusion k-means for simple stellar population modeling of low S/N quasar host galaxy spectra

    Science.gov (United States)

    Mosby, Gregory; Tremonti, Christina A.; Hooper, Eric; Wolf, Marsha J.; Sheinis, Andrew; Richards, Joseph

    2016-01-01

    Quasar host galaxies (QHGs) represent a unique stage in galaxy evolution that can provide a glimpse into the relationship between an active supermassive black hole (SMBH) and its host galaxy. However, observing the hosts of high luminosity, unobscured quasars in the optical is complicated by the large ratio of quasar to host galaxy light. One strategy in optical spectroscopy is to use offset longslit observations of the host galaxy. This method allows the centers of QHGs to be analyzed apart from other regions of their host galaxies. But light from the accreting black hole's point spread function still enters the host galaxy observations, and where the contrast between the host and intervening quasar light is favorable, the host galaxy is faint, producing low signal-to-noise (S/N) data. This stymies traditional stellar population methods that might rely on high S/N features in galaxy spectra to recover key galaxy properties like its star formation history (SFH). In response to this challenge, we have developed a method of stellar population modeling using diffusion k-means (DFK) that can recover SFHs from rest frame optical data with S/N ~ 5 Å^-1. Specifically, we use DFK to cultivate a reduced stellar population basis set. This DFK basis set of four broad age bins is able to recover a range of SFHs. With an analytic description of the seeing, we can use this DFK basis set to simultaneously model the SFHs and the intervening quasar light of QHGs as well. We compare the results of this method with previous techniques using synthetic data and find that our new method has a clear advantage in recovering SFHs from QHGs. On average, the DFK basis set is just as accurate and decisively more precise. This new technique could be used to analyze other low S/N galaxy spectra like those from higher redshift or integral field spectroscopy surveys.This material is based upon work supported by the National Science Foundation under grant no. DGE -0718123 and the Advanced

  8. Comparing observed prominence spectra with simple models computed using GHV code

    Czech Academy of Sciences Publication Activity Database

    Milic, I.; Kotrč, Pavel

    -, č. 90 (2010), s. 63-65 ISSN 0373-3742. [Astrophysics and astronomy in Balkan countries in the International year of astronomy. Belgrade, 28.09.2009-30.09.2009] Institutional research plan: CEZ:AV0Z10030501 Keywords : emission spectra Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics

  9. Inclusive spectra of hadron resonances in the framework of multiparton recombination model: 2. Pion and kaon fragmentation

    International Nuclear Information System (INIS)

    Badalyan, N.N.; Badalyan, R.G.; Gulkanyan, G.R.

    1986-01-01

    Inclusive spectra of ''direct'' fragmentation of pion and kaon into meson and baryon resonances are obtained in the framework of multiparton recombination model. The parameters of distribution of sea partons in pion and kaon are estimated from the comparison of model predictions with the experimental data. Satisfactorily are described the inclusive spectra of meson ρ 0 , φ, K ±,0 (890), K ±,0 (1430) and antibaryon Σ-bar ± (1385) resonances in a wide range over the Feynman variable x, and also baryon resonances Σ ± (1385), Δ ++ (1232) at x>0.4 in the fragmentation region of pion and kaon in πP- and KP-interactions at high energies

  10. Data collapse of the spectra of water-based stable single-bubble sonoluminescence

    International Nuclear Information System (INIS)

    Levinsen, Mogens T.

    2010-01-01

    In the early days of stable single-bubble sonoluminescence, it was strongly debated whether the emission was blackbody radiation or whether the bubble was transparent to its own radiation (volume emission). Presently, the volume emission picture is nearly universally accepted. We present new measurements of spectra with apparent color temperatures ranging from 6000 to 21 000 K. We show through data collapse that within experimental uncertainty, apart from a constant, the spectra of strongly driven stable single-bubble sonoluminescence in water can be written as the product between a universal function of wavelength and a functional form that only depends on wavelength and apparent temperature but has no reference to any other parameter specific to the experimental situation. This remarkable result does question our theoretical understanding of the state of the plasma in the interior of strongly driven stable sonoluminescent bubbles.

  11. Neutron spectra and cross sections for ice and clathrate generated from the synthetic spectrum and synthetic model for molecular solids

    International Nuclear Information System (INIS)

    Petriw, S; Cantargi, F; Granada, R

    2006-01-01

    We present here a Synthetic Model for Molecular Solids, aimed at the description of the interaction of thermal neutrons with this kind of systems.Simple representations of the molecular dynamical modes are used, in order to produce a fair description of neutron scattering kernels and cross sections with a minimum set of input data. Using those spectra, we have generated thermal libraries for M C N P [es

  12. Web Based VRML Modelling

    NARCIS (Netherlands)

    Kiss, S.; Sarfraz, M.

    2004-01-01

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

  13. Web Based VRML Modelling

    NARCIS (Netherlands)

    Kiss, S.; Banissi, E.; Khosrowshahi, F.; Sarfraz, M.; Ursyn, A.

    2001-01-01

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

  14. Pattern recognition in spectra

    Science.gov (United States)

    Gebran, M.; Paletou, F.

    2017-06-01

    We present a new automated procedure that simultaneously derives the effective temperature Teff, surface gravity log g, metallicity [Fe/H], and equatorial projected rotational velocity ve 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.

  15. 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)

  16. Python: A New Radiative Transfer Code for Modeling the Spectra of Accretion Disk Winds

    Science.gov (United States)

    Long, K. S.; Knigge, C.

    1998-12-01

    Most of the obvious features in the UV spectra of dwarf novae in outburst are thought arise from the reprocessing of light from the disk and boundary layer regions by material in a fast wind emanating from the inner accretion disk. Here we describe a new Monte-Carlo radiative transfer code designed first to calculate the ionization structure of a biconical wind of a high state dwarf nova and then to synthesize any portion of EUV, FUV, or NUV spectrum. Beginning with an assumed kinematic description for the wind, the ionization structure is calculated using a modified on-the-spot approximation. Radiation transfer for both the ionization calculation and the detailed spectral synthesis is carried out in the Sobolev approximation, accounting for multiple scattering in the wind. Results of a comparison between synthesized and observed spectra of several high state dwarf nova systems will be presented.

  17. Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra.

    Science.gov (United States)

    Delgado-Jaime, Mario Ulises; Mewis, Craig Philip; Kennepohl, Pierre

    2010-01-01

    Blueprint XAS is a new Matlab-based program developed to fit and analyse X-ray absorption spectroscopy (XAS) data, most specifically in the near-edge region of the spectrum. The program is based on a methodology that introduces a novel background model into the complete fit model and that is capable of generating any number of independent fits with minimal introduction of user bias [Delgado-Jaime & Kennepohl (2010), J. Synchrotron Rad. 17, 119-128]. The functions and settings on the five panels of its graphical user interface are designed to suit the needs of near-edge XAS data analyzers. A batch function allows for the setting of multiple jobs to be run with Matlab in the background. A unique statistics panel allows the user to analyse a family of independent fits, to evaluate fit models and to draw statistically supported conclusions. The version introduced here (v0.2) is currently a toolbox for Matlab. Future stand-alone versions of the program will also incorporate several other new features to create a full package of tools for XAS data processing.

  18. GNASH: a preequilibrium, statistical nuclear-model code for calculation of cross sections and emission spectra

    International Nuclear Information System (INIS)

    Young, P.G.; Arthur, E.D.

    1977-11-01

    A new multistep Hauser--Feshbach code that includes corrections for preequilibrium effects is described. The code can calculate up to 60 decay reactions (cross sections and energy spectra) in one computation, and thereby provide considerable flexibility for handling processes with complicated reaction chains. Input parameter setup, problem output, and subroutine descriptions are given along with a sample problem calculation. A brief theoretical description is also included. 8 figures, 3 tables

  19. 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)

  20. 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.

  1. 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.

  2. A hydrodynamical model of Kepler's supernova remnant constrained by x-ray spectra

    International Nuclear Information System (INIS)

    Ballet, J.; Arnaud, M.; Rothinfluo, R.; Chieze, J.P.; Magne, B.

    1988-01-01

    The remnant of the historical supernova observed by Kepler in 1604 was recently observed in x-rays by the EXOSAT satellite up to 10 keV. A strong Fe K emission line around 6.5 keV is readily apparent in the spectrum. From an analysis of the light curve of the SN, reconstructed from historical descriptions, a previous study proposed to classify it as type I. Standard models of SN I based on carbon deflagration of white dwarf predict the synthesis of about 0.5 M circle of iron in the ejecta. Observing the iron line is a crucial check for such models. It has been argued that the light curve of Sn II-L is very similar to that of SN I and that the original observations are compatible with either type. In view of this uncertainty the authors have run a hydrodynamics-ionization code for both SN II and SN I remnants

  3. Modeling the structure and vibrational spectra for oxouranium dichloride monomer and dimer

    Science.gov (United States)

    Umreiko, D. S.; Shundalau, M. B.; Trubina, O. V.

    2010-11-01

    Structural models are designed and spectral characteristics are computed for the monomer and dimer of the oxouranium dichloride (UOCl2) molecule based on ab initio calculations. The calculations were carried out in the LANL2DZ effective core potential approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). A close-to-planar Y-shaped equilibrium configuration with Cs symmetry is obtained for the UOCl2 monomer. The formation of the dimer is accompanied by both significant changes in the structure of the monomeric fragments and the actual loss of their identities. The obtained spectral characteristics are analyzed and compared with experimental data. The adequacy of the proposed models and qualitative agreement between calculation and experiment are demonstrated.

  4. 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

  5. A multivariate regression model for detection of fumonisins content in maize from near infrared spectra.

    Science.gov (United States)

    Giacomo, Della Riccia; Stefania, Del Zotto

    2013-12-15

    Fumonisins are mycotoxins produced by Fusarium species that commonly live in maize. Whereas fungi damage plants, fumonisins cause disease both to cattle breedings and human beings. Law limits set fumonisins tolerable daily intake with respect to several maize based feed and food. Chemical techniques assure the most reliable and accurate measurements, but they are expensive and time consuming. A method based on Near Infrared spectroscopy and multivariate statistical regression is described as a simpler, cheaper and faster alternative. We apply Partial Least Squares with full cross validation. Two models are described, having high correlation of calibration (0.995, 0.998) and of validation (0.908, 0.909), respectively. Description of observed phenomenon is accurate and overfitting is avoided. Screening of contaminated maize with respect to European legal limit of 4 mg kg(-1) should be assured. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. 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 < 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. © F. Beugnet et al., published by EDP Sciences, 2017.

  7. 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.

  8. Standardized UV-vis spectra as the foundation for a threshold-based, integrated photosafety evaluation.

    Science.gov (United States)

    Bauer, Daniel; Averett, Lacey A; De Smedt, Ann; Kleinman, Mark H; Muster, Wolfgang; Pettersen, Betty A; Robles, Catherine

    2014-02-01

    Phototoxicity is a relatively common phenomenon and is an adverse effect of some systemic drugs. The fundamental initial step of photochemical reactivity is absorption of a photon; however, little guidance has been provided thus far regarding how ultraviolet-visible (UV-vis) light absorption spectra may be used to inform testing strategies for investigational drugs. Here we report the results of an inter-laboratory study comparing the data from harmonized UV-vis light absorption spectra obtained in methanol with data from the in vitro 3T3 Neutral Red Uptake Phototoxicity Test. Six pharmaceutical companies submitted data according to predefined quality criteria for 76 compounds covering a wide range of chemical classes showing a diverse but "positive"-enhanced distribution of photo irritation factors (22%: PIF5). For compounds being formally positive (PIF value above 5) the lowest reported molar extinction coefficient (MEC) was 1700 L mol⁻¹ cm⁻¹ in methanol. However, the majority of these formally positive compounds showed MEC values being significantly higher (up to almost 40,000 L mol⁻¹ cm⁻¹). In conclusion, an MEC value of 1000 L mol⁻¹ cm⁻¹ may represent a reasonable and pragmatic threshold warranting further experimental photosafety evaluation. Copyright © 2013 Elsevier Inc. All rights reserved.

  9. Automatic CTF correction for single particles based upon multivariate statistical analysis of individual power spectra.

    Science.gov (United States)

    Sander, B; Golas, M M; Stark, H

    2003-06-01

    Three-dimensional electron cryomicroscopy of randomly oriented single particles is a method that is suitable for the determination of three-dimensional structures of macromolecular complexes at molecular resolution. However, the electron-microscopical projection images are modulated by a contrast transfer function (CTF) that prevents the calculation of three-dimensional reconstructions of biological complexes at high resolution from uncorrected images. We describe here an automated method for the accurate determination and correction of the CTF parameters defocus, twofold astigmatism and amplitude-contrast proportion from single-particle images. At the same time, the method allows the frequency-dependent signal decrease (B factor) and the non-convoluted background signal to be estimated. The method involves the classification of the power spectra of single-particle images into groups with similar CTF parameters; this is done by multivariate statistical analysis (MSA) and hierarchically ascending classification (HAC). Averaging over several power spectra generates class averages with enhanced signal-to-noise ratios. The correct CTF parameters can be deduced from these class averages by applying an iterative correlation procedure with theoretical CTF functions; they are then used to correct the raw images. Furthermore, the method enables the tilt axis of the sample holder to be determined and allows the elimination of individual poor-quality images that show high drift or charging effects.

  10. Fullerene-Based Photoactive Layers for Heterojunction Solar Cells: Structure, Absorption Spectra and Charge Transfer Process

    Directory of Open Access Journals (Sweden)

    Yuanzuo Li

    2014-12-01

    Full Text Available The electronic structure and optical absorption spectra of polymer APFO3, [70]PCBM/APFO3 and [60]PCBM/APFO3, were studied with density functional theory (DFT, and the vertical excitation energies were calculated within the framework of the time-dependent DFT (TD-DFT. Visualized charge difference density analysis can be used to label the charge density redistribution for individual fullerene and fullerene/polymer complexes. The results of current work indicate that there is a difference between [60]PCBM and [70]PCBM, and a new charge transfer process is observed. Meanwhile, for the fullerene/polymer complex, all calculations of the twenty excited states were analyzed to reveal all possible charge transfer processes in depth. We also estimated the electronic coupling matrix, reorganization and Gibbs free energy to further calculate the rates of the charge transfer and the recombination. Our results give a clear picture of the structure, absorption spectra, charge transfer (CT process and its influencing factors, and provide a theoretical guideline for designing further photoactive layers of solar cells.

  11. Fast MinMax energy-based phase correction method for NMR spectra with linear phase distortion

    Science.gov (United States)

    Zieliński, Tomasz P.; Duda, Krzysztof; Ostrowska, Katarzyna

    2017-08-01

    This paper addresses the problem of phase correction of dense NMR spectra on the example of the etoxy derivative of the fused heterocyclic system 5,6,10b-triazaacephenanthrylene (TAAP-OEt). A new estimation method for the linear phase correction coefficients is proposed that successfully extends the min-max (minimization of maximum errors) approach of Siegel (1981). Distinctive to the Siegel method, the smallest values of the real part of the discrete Fourier transform (DFT) spectrum are maximized, not for the whole spectrum but only for DFT bins near the peaks selected by a new energy-based criterion. Additionally, the method makes use of two one-parameter optimizations for finding the phase correction line coefficients and not the single two-parameter search. The new method is demonstrated to be precise, fast and robust against additive noise. The method's properties are verified in comparison with the state-of-the-art algorithms of Chen et al. (2002) and Bao et al. (2013) for laboratory recorded TAAP-OEt FID data and for simulated TAAP-OEt signal consisting of the sum of more than 100 complex damped exponentials. Extensive simulations were also conducted on the set of test signals derived from the TAAP-OEt signal by deterministic and pseudorandom manipulation of its content. The components of the signal model were identified by the Bertocco-Yoshida Interpolated DFT (IpDFT) algorithm with a spectral leakage correction. Simulated signals were embedded in the additive Gaussian noise, and the noise-robustness of all of the algorithms was evaluated. The obtained results demonstrate that the proposed method outperforms the Chen and the Bao algorithms, being more than 100 times faster than the Bao method (for a signal having 216 samples).

  12. Model Based Temporal Reasoning

    Science.gov (United States)

    Rabin, Marla J.; Spinrad, Paul R.; Fall, Thomas C.

    1988-03-01

    Systems that assess the real world must cope with evidence that is uncertain, ambiguous, and spread over time. Typically, the most important function of an assessment system is to identify when activities are occurring that are unusual or unanticipated. Model based temporal reasoning addresses both of these requirements. The differences among temporal reasoning schemes lies in the methods used to avoid computational intractability. If we had n pieces of data and we wanted to examine how they were related, the worst case would be where we had to examine every subset of these points to see if that subset satisfied the relations. This would be 2n, which is intractable. Models compress this; if several data points are all compatible with a model, then that model represents all those data points. Data points are then considered related if they lie within the same model or if they lie in models that are related. Models thus address the intractability problem. They also address the problem of determining unusual activities if the data do not agree with models that are indicated by earlier data then something out of the norm is taking place. The models can summarize what we know up to that time, so when they are not predicting correctly, either something unusual is happening or we need to revise our models. The model based reasoner developed at Advanced Decision Systems is thus both intuitive and powerful. It is currently being used on one operational system and several prototype systems. It has enough power to be used in domains spanning the spectrum from manufacturing engineering and project management to low-intensity conflict and strategic assessment.

  13. Two Topics in Data Analysis: Sample-based Optimal Transport and Analysis of Turbulent Spectra from Ship Track Data

    Science.gov (United States)

    Kuang, Simeng Max

    This thesis contains two topics in data analysis. The first topic consists of the introduction of algorithms for sample-based optimal transport and barycenter problems. In chapter 1, a family of algorithms is introduced to solve both the L2 optimal transport problem and the Wasserstein barycenter problem. Starting from a theoretical perspective, the new algorithms are motivated from a key characterization of the barycenter measure, which suggests an update that reduces the total transportation cost and stops only when the barycenter is reached. A series of general theorems is given to prove the convergence of all the algorithms. We then extend the algorithms to solve sample-based optimal transport and barycenter problems, in which only finite sample sets are available instead of underlying probability distributions. A unique feature of the new approach is that it compares sample sets in terms of the expected values of a set of feature functions, which at the same time induce the function space of optimal maps and can be chosen by users to incorporate their prior knowledge of the data. All the algorithms are implemented and applied to various synthetic example and practical applications. On synthetic examples it is found that both the SOT algorithm and the SCB algorithm are able to find the true solution and often converge in a handful of iterations. On more challenging applications including Gaussian mixture models, color transfer and shape transform problems, the algorithms give very good results throughout despite the very different nature of the corresponding datasets. In chapter 2, a preconditioning procedure is developed for the L2 and more general optimal transport problems. The procedure is based on a family of affine map pairs, which transforms the original measures into two new measures that are closer to each other, while preserving the optimality of solutions. It is proved that the preconditioning procedure minimizes the remaining transportation cost

  14. 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

  15. Hemoglobin concentration determination based on near infrared spatially resolved transmission spectra

    Science.gov (United States)

    Zhang, Linna; Li, Gang; Lin, Ling

    2016-10-01

    Spatially resolved diffuse reflectance spectroscopy method has been proved to be more effective than single point spectroscopy method in the experiment to predict the concentration of the Intralipid diluted solutions. However, Intralipid diluted solution is simple, cannot be the representative of turbid liquids. Blood is a natural and meaningful turbid liquid, more complicate. Hemoglobin is the major constituent of the whole blood. And hemoglobin concentration is commonly used in clinical medicine to diagnose many diseases. In this paper, near infrared spatially resolved transmission spectra (NIRSRTS) and Partial Least Square Regression (PLSR) were used to predict the hemoglobin concentration of human blood. The results showed the prediction ability for hemoglobin concentration of the proposed method is better than single point transmission spectroscopy method. This paper demonstrated the feasibility of the spatially resolved diffuse reflectance spectroscopy method for practical liquid composition analysis. This research provided a new thinking of practical turbid liquid composition analysis.

  16. Mass spectra-based framework for automated structural elucidation of metabolome data to explore phytochemical diversity

    Directory of Open Access Journals (Sweden)

    Fumio eMatsuda

    2011-08-01

    Full Text Available A novel framework for automated elucidation of metabolite structures in liquid chromatography-mass spectrometer (LC-MS metabolome data was constructed by integrating databases. High-resolution tandem mass spectra data automatically acquired from each metabolite signal were used for database searches. Three distinct databases, KNApSAcK, ReSpect, and the PRIMe standard compound database, were employed for the structural elucidation. The outputs were retrieved using the CAS metabolite identifier for identification and putative annotation. A simple metabolite ontology system was also introduced to attain putative characterization of the metabolite signals. The automated method was applied for the metabolome data sets obtained from the rosette leaves of 20 Arabidopsis accessions. Phenotypic variations in novel Arabidopsis metabolites among these accessions could be investigated using this method.

  17. Prompt gamma-based neutron dosimetry for Am-Be and other workplace neutron spectra

    International Nuclear Information System (INIS)

    Udupi, Ashwini; Panikkath, Priyada; Sarkar, P.K.

    2016-01-01

    A new field-deployable technique for estimating the neutron ambient dose equivalent H*(10) by using the measured prompt gamma intensities emitted from borated high-density polyethylene (BHDPE) and the combination of normal HDPE and BHDPE with different configurations have been evaluated in this work. Monte Carlo simulations using the FLUKA code has been employed to calculate the responses from the prompt gammas emitted due to the monoenergetic neutrons interacting with boron, hydrogen, and carbon nuclei. A suitable linear combination of these prompt gamma responses (dose conversion coefficient (DCC)-estimated) is generated to approximate the International Commission on Radiological Protection provided DCC using the cross-entropy minimization technique. In addition, the shape and configurations of the HDPE and BHDPE combined system are optimized using the FLUKA code simulation results. The proposed method is validated experimentally, as well as theoretically, using different workplace neutron spectra with a satisfactory outcome. (author)

  18. 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.

  19. 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

  20. New vegetation indices for remote measurement of chlorophylls based on leaf directional reflectance spectra.

    Science.gov (United States)

    Maccioni, A; Agati, G; Mazzinghi, P

    2001-08-15

    Directional reflectance (R) spectra from 380 to 780 nm for nadir illuminated leaves of four different plants (croton, Codiaeum variegatum; spotted eleagnus, Eleagnus pungens Maculata; Japanese pittosporum, Pittosporum tobira and Benjamin fig, Ficus benjamina Starlight) were acquired at a viewing angle of 30 degrees from the nadir direction. Chlorophyll-a and -b content of leaves covered a range of 1-60 and 0.5-21 microg/cm(2), respectively. In contrast with previous results from hemispherical reflectance measurements, directional reflectance data does not correlate well with chlorophyll concentration. This is mainly due to the external reflectance (R(E)) at the leaf epidermis, caused by the mismatch of the refractive index at the air-epidermis and epidermis-inner layer boundary. The external reflectance can be identified with the blue flat reflectance between 380 and 480 nm. The inner reflectance (R(I)), obtained by subtracting the external reflectance from the measured spectra, was found to be linearly related to the logarithm of the chlorophyll content. Good fitting of the log (Chl) versus R(I)(lambda) curves were obtained for R(I) in the green band (around 550 nm) and close to the inflection point in the red edge (around 700 nm). The coefficient of determination, r(2), of curve fitting improved (up to 0.97) when the normalised inner reflectance NR(I)(lambda)=R(I)(lambda)/R(I)(lambda(0)), with lambda(0)>or=750 nm, was used instead of the absolute reflectance. The best indices for Chl, Chl-a and Chl-b determination were R(I)(542)/R(I)(750), R(I)(706)/R(I)(750) and R(I)(556)/R(I)(750), respectively. However, since the content of Chl-a relative to Chl-b was almost constant for the plants investigated, the two last indices must be further validated on leaves with a high variability in the Chl-a:Chl-b ratio. The error in the determination of chlorophyll content was found to be of the order of 10%. This value was lower than those obtained by applying the vegetation

  1. Accurate classification of brain gliomas by discriminate dictionary learning based on projective dictionary pair learning of proton magnetic resonance spectra.

    Science.gov (United States)

    Adebileje, Sikiru Afolabi; Ghasemi, Keyvan; Aiyelabegan, Hammed Tanimowo; Saligheh Rad, Hamidreza

    2017-04-01

    Proton magnetic resonance spectroscopy is a powerful noninvasive technique that complements the structural images of cMRI, which aids biomedical and clinical researches, by identifying and visualizing the compositions of various metabolites within the tissues of interest. However, accurate classification of proton magnetic resonance spectroscopy is still a challenging issue in clinics due to low signal-to-noise ratio, overlapping peaks of metabolites, and the presence of background macromolecules. This paper evaluates the performance of a discriminate dictionary learning classifiers based on projective dictionary pair learning method for brain gliomas proton magnetic resonance spectroscopy spectra classification task, and the result were compared with the sub-dictionary learning methods. The proton magnetic resonance spectroscopy data contain a total of 150 spectra (74 healthy, 23 grade II, 23 grade III, and 30 grade IV) from two databases. The datasets from both databases were first coupled together, followed by column normalization. The Kennard-Stone algorithm was used to split the datasets into its training and test sets. Performance comparison based on the overall accuracy, sensitivity, specificity, and precision was conducted. Based on the overall accuracy of our classification scheme, the dictionary pair learning method was found to outperform the sub-dictionary learning methods 97.78% compared with 68.89%, respectively. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  2. Uncertainty Analysis of Wavelet-Based Feature Extraction for Isotope Identification on NaI Gamma-Ray Spectra

    Science.gov (United States)

    Stinnett, J.; Sullivan, C. J.; Xiong, H.

    2017-07-01

    Low-resolution isotope identifiers are widely deployed for nuclear security purposes, but these detectors currently demonstrate problems in making correct identifications in many typical usage scenarios. While there are many hardware alternatives and improvements that can be made, performance on existing low-resolution isotope identifiers should be able to be improved by developing new identification algorithms. We have developed a wavelet-based peak extraction algorithm and an implementation of a Bayesian classifier for automated peak-based identification. The peak extraction algorithm has been extended to compute uncertainties in the peak area calculations. To build empirical joint probability distributions of the peak areas and uncertainties, a large set of spectra were simulated in MCNP6 and processed with the wavelet-based feature extraction algorithm. Kernel density estimation was then used to create a new component of the likelihood function in the Bayesian classifier. Identification performance is demonstrated on a variety of real low-resolution spectra, including Category I quantities of special nuclear material.

  3. Skull base tumor model.

    Science.gov (United States)

    Gragnaniello, Cristian; Nader, Remi; van Doormaal, Tristan; Kamel, Mahmoud; Voormolen, Eduard H J; Lasio, Giovanni; Aboud, Emad; Regli, Luca; Tulleken, Cornelius A F; Al-Mefty, Ossama

    2010-11-01

    Resident duty-hours restrictions have now been instituted in many countries worldwide. Shortened training times and increased public scrutiny of surgical competency have led to a move away from the traditional apprenticeship model of training. The development of educational models for brain anatomy is a fascinating innovation allowing neurosurgeons to train without the need to practice on real patients and it may be a solution to achieve competency within a shortened training period. The authors describe the use of Stratathane resin ST-504 polymer (SRSP), which is inserted at different intracranial locations to closely mimic meningiomas and other pathological entities of the skull base, in a cadaveric model, for use in neurosurgical training. Silicone-injected and pressurized cadaveric heads were used for studying the SRSP model. The SRSP presents unique intrinsic metamorphic characteristics: liquid at first, it expands and foams when injected into the desired area of the brain, forming a solid tumorlike structure. The authors injected SRSP via different passages that did not influence routes used for the surgical approach for resection of the simulated lesion. For example, SRSP injection routes included endonasal transsphenoidal or transoral approaches if lesions were to be removed through standard skull base approach, or, alternatively, SRSP was injected via a cranial approach if the removal was planned to be via the transsphenoidal or transoral route. The model was set in place in 3 countries (US, Italy, and The Netherlands), and a pool of 13 physicians from 4 different institutions (all surgeons and surgeons in training) participated in evaluating it and provided feedback. All 13 evaluating physicians had overall positive impressions of the model. The overall score on 9 components evaluated--including comparison between the tumor model and real tumor cases, perioperative requirements, general impression, and applicability--was 88% (100% being the best possible

  4. Numerical method based on transfer function for eliminating water vapor noise from terahertz spectra.

    Science.gov (United States)

    Huang, Y; Sun, P; Zhang, Z; Jin, C

    2017-07-10

    Water vapor noise in the air affects the accuracy of optical parameters extracted from terahertz (THz) time-domain spectroscopy. In this paper, a numerical method was proposed to eliminate water vapor noise from the THz spectra. According to the Van Vleck-Weisskopf function and the linear absorption spectrum of water molecules in the HITRAN database, we simulated the water vapor absorption spectrum and real refractive index spectrum with a particular line width. The continuum effect of water vapor molecules was also considered. Theoretical transfer function of a different humidity was constructed through the theoretical calculation of the water vapor absorption coefficient and the real refractive index. The THz signal of the Lacidipine sample containing water vapor background noise in the continuous frequency domain of 0.5-1.8 THz was denoised by use of the method. The results show that the optical parameters extracted from the denoised signal are closer to the optical parameters in the dry nitrogen environment.

  5. Multichannel wide-field microscopic FRET imaging based on simultaneous spectral unmixing of excitation and emission spectra.

    Science.gov (United States)

    DU, M; Mai, Z; Yang, F; Lin, F; Wei, L; Chen, T

    2018-01-01

    Simultaneous spectral unmixing of excitation and emission spectra (ExEm unmixing) has inherent ability resolving spectral crosstalks, two key issues of quantitative fluorescence resonance energy transfer (FRET) measurement, of both the excitation and emission spectra between donor and acceptor without additional corrections. We here set up a filter-based multichannel wide-field microscope for ExEm unmixing-based FRET imaging (m-ExEm-spFRET) containing a constant system correction factor (f sc ) for a stable system. We performed m-ExEm-spFRET with four- and two-wavelength excitation respectively on our system to quantitatively image single living cells expressing FRET tandem constructs, and obtained accurate FRET efficiency (E) and concentration ratio of acceptor to donor (R C ). We also performed m-ExEm-spFRET imaging for single living cells coexpressing CFP-Bax and YFP-Bax, and found that the E values were about 0 for control cells and about 28% for staurosporin-treated cells when R C were larger than 1, indicating that staurosporin induced significant oligomerisation. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

  6. Analytical model to describe fluorescence spectra of normal and preneoplastic epithelial tissue: comparison with Monte Carlo simulations and clinical measurements.

    Science.gov (United States)

    Chang, Sung K; Arifler, Dizem; Drezek, Rebekah; Follen, Michele; Richards-Kortum, Rebecca

    2004-01-01

    Fluorescence spectroscopy has shown promise for the detection of precancerous changes in vivo. The epithelial and stromal layers of tissue have very different optical properties; the albedo is relatively low in the epithelium and approaches one in the stroma. As precancer develops, the optical properties of the epithelium and stroma are altered in markedly different ways: epithelial scattering and fluorescence increase, and stromal scattering and fluorescence decrease. We present an analytical model of the fluorescence spectrum of a two-layer medium such as epithelial tissue. Our hypothesis is that accounting for the two different tissue layers will provide increased diagnostic information when used to analyze tissue fluorescence spectra measured in vivo. The Beer-Lambert law is used to describe light propagation in the epithelial layer, while light propagation in the highly scattering stromal layer is described with diffusion theory. Predictions of the analytical model are compared to results from Monte Carlo simulations of light propagation under a range of optical properties reported for normal and precancerous epithelial tissue. In all cases, the mean square error between the Monte Carlo simulations and the analytical model are within 15%. Finally, model predictions are compared to fluorescence spectra of normal and precancerous cervical tissue measured in vivo; the lineshape of fluorescence agrees well in both cases, and the decrease in fluorescence intensity from normal to precancerous tissue is correctly predicted to within 5%. Future work will explore the use of this model to extract information about changes in epithelial and stromal optical properties from clinical measurements and the diagnostic value of these parameters. (c) 2004 Society of Photo-Optical Instrumentation Engineers.

  7. Pinus taeda L. wood property calibrations based on variable numbers of near infrared spectra per core and cores per plantation

    Science.gov (United States)

    Laurence R. Schimleck; Justin A. Tyson; David Jones; Gary F. Peter; Richard F. Daniels; Alexander III Clark

    2007-01-01

    Near infrared (NIR) spectroscopy provides a rapid, non-destructive method for the estimation of several wood properties of increment cores. MR spectra are collected from adjacent sections of the same core; however, not all spectra are required for calibration purposes as spectra from the same core are autocorrelated. Previously, we showed that wood property...

  8. Model Based Definition

    Science.gov (United States)

    Rowe, Sidney E.

    2010-01-01

    In September 2007, the Engineering Directorate at the Marshall Space Flight Center (MSFC) created the Design System Focus Team (DSFT). MSFC was responsible for the in-house design and development of the Ares 1 Upper Stage and the Engineering Directorate was preparing to deploy a new electronic Configuration Management and Data Management System with the Design Data Management System (DDMS) based upon a Commercial Off The Shelf (COTS) Product Data Management (PDM) System. The DSFT was to establish standardized CAD practices and a new data life cycle for design data. Of special interest here, the design teams were to implement Model Based Definition (MBD) in support of the Upper Stage manufacturing contract. It is noted that this MBD does use partially dimensioned drawings for auxiliary information to the model. The design data lifecycle implemented several new release states to be used prior to formal release that allowed the models to move through a flow of progressive maturity. The DSFT identified some 17 Lessons Learned as outcomes of the standards development, pathfinder deployments and initial application to the Upper Stage design completion. Some of the high value examples are reviewed.

  9. The statistical model calculation of prompt neutron spectra from spontaneous fission of {sup 244}Cm and {sup 246}Cm

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimenko, B.F. [V.G. Khlopin Radium Inst., Saint Peterburg (Russian Federation)

    1997-03-01

    The calculations of integral spectra of prompt neutrons of spontaneous fission of {sup 244}Cm and {sup 246}Cm were carried out. The calculations were done by the Statistical Computer Code Complex SCOFIN applying the Hauser-Feschbach method as applied to the description of the de-excitation of excited fission fragments by means of neutron emission. The emission of dipole gamma-quanta from these fragments was considered as a competing process. The average excitation energy of a fragment was calculated by two-spheroidal model of tangent fragments. The density of levels in an excited fragment was calculated by the Fermi-gas model. The quite satisfactory agreement was reached between theoretical and experimental results obtained in frames of Project measurements. The calculated values of average multiplicities of neutron number were 2,746 for {sup 244}Cm and 2,927 for {sup 246}Cm that was in a good accordance with published experimental figures. (author)

  10. Estimation of ion velocity and temperature from asymmetric model incoherent scatter spectra

    Science.gov (United States)

    Cooper, J.; Kohl, H.

    1991-01-01

    The following sections are included: * INTRODUCTION * THE LEOPARD CODE MODEL * Thermal Spectrum Calculational Model * Non-thermal Spectrum Calculational Model * Depletion Calculational Model * THE PSU-LEOPARD CODE * Group Constants Polynomial Fitting * A Simulation of BPR and Control Rod Insertion * A Power-corrected Xenon Cross Section Calculation * MODIFICATIONS IN PSU-LEOPARD TO CALCULATE BORON BURNABLE ABSORBER CROSS SECTIONS * BPR Depletion * IFBA Depletion * PSU-LEOPARD INPUT AND OUTPUT DESCRIPTIONS * Input Description * Output Description * Standard output description * ADD file description * PSU-LEOPARD AS A PART OF PENN STATE FUEL MANAGEMENT PACKAGE * REFERENCES

  11. Accounting for nanometer-thick adventitious carbon contamination in X-ray absorption spectra of carbon-based materials.

    Science.gov (United States)

    Mangolini, Filippo; McClimon, J Brandon; Rose, Franck; Carpick, Robert W

    2014-12-16

    Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy is a powerful technique for characterizing the composition and bonding state of nanoscale materials and the top few nanometers of bulk and thin film specimens. When coupled with imaging methods like photoemission electron microscopy, it enables chemical imaging of materials with nanometer-scale lateral spatial resolution. However, analysis of NEXAFS spectra is often performed under the assumption of structural and compositional homogeneity within the nanometer-scale depth probed by this technique. This assumption can introduce large errors when analyzing the vast majority of solid surfaces due to the presence of complex surface and near-surface structures such as oxides and contamination layers. An analytical methodology is presented for removing the contribution of these nanoscale overlayers from NEXAFS spectra of two-layered systems to provide a corrected photoabsorption spectrum of the substrate. This method relies on the subtraction of the NEXAFS spectrum of the overlayer adsorbed on a reference surface from the spectrum of the two-layer system under investigation, where the thickness of the overlayer is independently determined by X-ray photoelectron spectroscopy (XPS). This approach is applied to NEXAFS data acquired for one of the most challenging cases: air-exposed hard carbon-based materials with adventitious carbon contamination from ambient exposure. The contribution of the adventitious carbon was removed from the as-acquired spectra of ultrananocrystalline diamond (UNCD) and hydrogenated amorphous carbon (a-C:H) to determine the intrinsic photoabsorption NEXAFS spectra of these materials. The method alters the calculated fraction of sp(2)-hybridized carbon from 5 to 20% and reveals that the adventitious contamination can be described as a layer containing carbon and oxygen ([O]/[C] = 0.11 ± 0.02) with a thickness of 0.6 ± 0.2 nm and a fraction of sp(2)-bonded carbon of 0.19 ± 0.03. This

  12. Equivalent Viscous Damping Models in Displacement Based Seismic Design

    Directory of Open Access Journals (Sweden)

    Raul Zaharia

    2005-01-01

    Full Text Available The paper reviews some equivalent viscous damping models used in the displacement based seismic design considering the equivalent linearization. The limits of application of the models are highlighted, based on comparison existing in the literature. The study is part of research developed by author, aimed to determine the equivalent linear parameters in order to predict the maximum displacement response for earthquakes compatible with given response spectra.

  13. A classification method based on principal components of SELDI spectra to diagnose of lung adenocarcinoma.

    Directory of Open Access Journals (Sweden)

    Qiang Lin

    Full Text Available Lung cancer is the leading cause of cancer death worldwide, but techniques for effective early diagnosis are still lacking. Proteomics technology has been applied extensively to the study of the proteins involved in carcinogenesis. In this paper, a classification method was developed based on principal components of surface-enhanced laser desorption/ionization (SELDI spectral data. This method was applied to SELDI spectral data from 71 lung adenocarcinoma patients and 24 healthy individuals. Unlike other peak-selection-based methods, this method takes each spectrum as a unity. The aim of this paper was to demonstrate that this unity-based classification method is more robust and powerful as a method of diagnosis than peak-selection-based methods.The results showed that this classification method, which is based on principal components, has outstanding performance with respect to distinguishing lung adenocarcinoma patients from normal individuals. Through leaving-one-out, 19-fold, 5-fold and 2-fold cross-validation studies, we found that this classification method based on principal components completely outperforms peak-selection-based methods, such as decision tree, classification and regression tree, support vector machine, and linear discriminant analysis.The classification method based on principal components of SELDI spectral data is a robust and powerful means of diagnosing lung adenocarcinoma. We assert that the high efficiency of this classification method renders it feasible for large-scale clinical use.

  14. Autonomous Modelling of X-ray Spectra Using Robust Global Optimization Methods

    Science.gov (United States)

    Rogers, Adam; Safi-Harb, Samar; Fiege, Jason

    2015-08-01

    The standard approach to model fitting in X-ray astronomy is by means of local optimization methods. However, these local optimizers suffer from a number of problems, such as a tendency for the fit parameters to become trapped in local minima, and can require an involved process of detailed user intervention to guide them through the optimization process. In this work we introduce a general GUI-driven global optimization method for fitting models to X-ray data, written in MATLAB, which searches for optimal models with minimal user interaction. We directly interface with the commonly used XSPEC libraries to access the full complement of pre-existing spectral models that describe a wide range of physics appropriate for modelling astrophysical sources, including supernova remnants and compact objects. Our algorithm is powered by the Ferret genetic algorithm and Locust particle swarm optimizer from the Qubist Global Optimization Toolbox, which are robust at finding families of solutions and identifying degeneracies. This technique will be particularly instrumental for multi-parameter models and high-fidelity data. In this presentation, we provide details of the code and use our techniques to analyze X-ray data obtained from a variety of astrophysical sources.

  15. Augmentation of ENDF/B fission product gamma-ray spectra by calculated spectra

    International Nuclear Information System (INIS)

    Katakura, J.; England, T.R.

    1991-11-01

    Gamma-ray spectral data of the ENDF/B-V fission product decay data file have been augmented by calculated spectra. The calculations were performed with a model using beta strength functions and cascade gamma-ray transitions. The calculated spectra were applied to individual fission product nuclides. Comparisons with several hundred measured aggregate gamma spectra after fission were performed to confirm the applicability of the calculated spectra. The augmentation was extended to a preliminary ENDF/B-VI file, and to beta spectra. Appendix C provides information on the total decay energies for individual products and some comparisons of measured and aggregate values based on the preliminary ENDF/B-VI files. 15 refs., 411 figs

  16. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Spectra and quantum efficiency of light-emitting diodes based on GaN heterostructures with quantum wells and their dependence on current and voltage

    CERN Document Server

    Kudryashov, V E; Turkin, A N; Yunovich, A E; Kovalev, A N; Manyakhin, F I

    2001-01-01

    Spectra and quantum efficiency of light-emitted diodes based on heterostructures InGaN/AlGaN/GaN with multiple quantum wells have been studied at currents J = 10 sup - sup 6 -10 sup - sup 1 A. Minor differences in quantum efficiency (of +- 10% at J approx = 10 mA) are caused by sufficiently different distribution of effective charges in the space charge region as well as by different role of the tunnel component of current at low voltages. The main peak in spectra near of 2.35-2.36 eV at small current (0.05-0.5 mA) does not depend on the voltage and is explained by radiative transitions in localized states. At J > 1 mA the spectral band 2.36-2.52 eV shifts with gamma current. The band form is described in the 4-parameter model of tail population of two-dimensional energy-level density

  18. EEG signal classification based on artificial neural networks and amplitude spectra features

    Science.gov (United States)

    Chojnowski, K.; FrÄ czek, J.

    BCI (called Brain-Computer Interface) is an interface that allows direct communication between human brain and an external device. It bases on EEG signal collection, processing and classification. In this paper a complete BCI system is presented which classifies EEG signal using artificial neural networks. For this purpose we used a multi-layered perceptron architecture trained with the RProp algorithm. Furthermore a simple multi-threaded method for automatic network structure optimizing was shown. We presented the results of our system in the opening and closing eyes recognition task. We also showed how our system could be used for controlling devices basing on imaginary hand movements.

  19. Long-Term Changes in Stratospheric Age Spectra in the 21st Century in the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM)

    Science.gov (United States)

    Li, Feng; Waugh, Darryn W.; Douglass, Anne R.; Newman, Paul A.; Strahan, Susan E.; Ma, Jun; Nielsen, J. Eric; Liang, Qing

    2012-01-01

    In this study we investigate the long-term variations in the stratospheric age spectra using simulations of the 21st century with the Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM). Our purposes are to characterize the long-term changes in the age spectra and identify processes that cause the decrease of the mean age in a warming climate. Changes in the age spectra in the 21st century simulations are characterized by decreases in the modal age, the mean age, the spectral width, and the tail decay timescale. Our analyses show that the decrease in the mean age is caused by two processes: the acceleration of the residual circulation that increases the young air masses in the stratosphere, and the weakening of the recirculation that leads to the decrease of tail of the age spectra and the decrease of the old air masses. The weakening of the stratospheric recirculation is also strongly correlated with the increase of the residual circulation. One important result of this study is that the decrease of the tail of the age spectra makes an important contribution to the decrease of the main age. Long-term changes in the stratospheric isentropic mixing are investigated. Mixing increases in the subtropical lower stratosphere, but its impact on the age spectra is outweighed by the increase of the residual circulation. The impacts of the long-term changes in the age spectra on long-lived chemical traces are also investigated. 37 2

  20. The heliocentric evolution of cometary infrared spectra - Results from an organic grain model

    Science.gov (United States)

    Chyba, Christopher F.; Sagan, Carl; Mumma, Michael J.

    1989-01-01

    An emission feature peaking near 3.4 microns that is typical of C-H stretching in hydrocarbons and which fits a simple, two-component thermal emission model for dust in the cometary coma, has been noted in observations of Comets Halley and Wilson. A noteworthy consequence of this modeling is that, at about 1 AU, emission features at wavelengths longer than 3.4 microns come to be 'diluted' by continuum emission. A quantitative development of the model shows it to agree with observational data for Comet Halley for certain, plausible values of the optical constants; the observed heliocentric evolution of the 3.4-micron feature thereby furnishes information on the composition of the comet's organic grains.

  1. Using numerical classification of profiles based on Vis-NIR spectra to distinguish soils from the Piracicaba Region, Brazil

    Directory of Open Access Journals (Sweden)

    Rodnei Rizzo

    2014-04-01

    Full Text Available Considering that information from soil reflectance spectra is underutilized in soil classification, this paper aimed to evaluate the relationship of soil physical, chemical properties and their spectra, to identify spectral patterns for soil classes, evaluate the use of numerical classification of profiles combined with spectral data for soil classification. We studied 20 soil profiles from the municipality of Piracicaba, State of São Paulo, Brazil, which were morphologically described and classified up to the 3rd category level of the Brazilian Soil Classification System (SiBCS. Subsequently, soil samples were collected from pedogenetic horizons and subjected to soil particle size and chemical analyses. Their Vis-NIR spectra were measured, followed by principal component analysis. Pearson's linear correlation coefficients were determined among the four principal components and the following soil properties: pH, organic matter, P, K, Ca, Mg, Al, CEC, base saturation, and Al saturation. We also carried out interpretation of the first three principal components and their relationships with soil classes defined by SiBCS. In addition, numerical classification of the profiles based on the OSACA algorithm was performed using spectral data as a basis. We determined the Normalized Mutual Information (NMI and Uncertainty Coefficient (U. These coefficients represent the similarity between the numerical classification and the soil classes from SiBCS. Pearson's correlation coefficients were significant for the principal components when compared to sand, clay, Al content and soil color. Visual analysis of the principal component scores showed differences in the spectral behavior of the soil classes, mainly among Argissolos and the others soils. The NMI and U similarity coefficients showed values of 0.74 and 0.64, respectively, suggesting good similarity between the numerical and SiBCS classes. For example, numerical classification correctly distinguished

  2. UV-POSIT: Web-Based Tools for Rapid and Facile Structural Interpretation of Ultraviolet Photodissociation (UVPD) Mass Spectra.

    Science.gov (United States)

    Rosenberg, Jake; Parker, W Ryan; Cammarata, Michael B; Brodbelt, Jennifer S

    2018-04-06

    UV-POSIT (Ultraviolet Photodissociation Online Structure Interrogation Tools) is a suite of web-based tools designed to facilitate the rapid interpretation of data from native mass spectrometry experiments making use of 193 nm ultraviolet photodissociation (UVPD). The suite includes four separate utilities which assist in the calculation of fragment ion abundances as a function of backbone cleavage sites and sequence position; the localization of charge sites in intact proteins; the calculation of hydrogen elimination propensity for a-type fragment ions; and mass-offset searching of UVPD spectra to identify unknown modifications and assess false positive fragment identifications. UV-POSIT is implemented as a Python/Flask web application hosted at http://uv-posit.cm.utexas.edu . UV-POSIT is available under the MIT license, and the source code is available at https://github.com/jarosenb/UV_POSIT . Graphical Abstract.

  3. Electronic absorption spectra of rare earth (III) species in NaCl-2CsCl eutectic based melts

    Science.gov (United States)

    Volkovich, V. A.; Ivanov, A. B.; Yakimov, S. M.; Tsarevskii, D. V.; Golovanova, O. A.; Sukhikh, V. V.; Griffiths, T. R.

    2016-09-01

    Electronic absorption spectra of ions of trivalent rare earth elements were measured in the melts based on NaCl-2CsCl eutectic in the wavelength ranges of 190-1350 and 1450-1700 nm. The measurements were performed at 550-850 °C. The EAS of Y, La, Ce and Lu containing melts have no absorption bands in the studied regions. For the remaining REEs (Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) the absorption bands in the EAS were assigned to the corresponding f-f electron transitions. The Stark effect was observed for Yb(III) F5/2 excited state. Increasing temperature leads to decreasing intensity of the absorption bands, except for the bands resulting from hypersensitive transitions. Beer's law was confirmed up to 0.4 M solutions of REE.

  4. AN INTEGRATED MODEL FOR THE PRODUCTION OF X-RAY TIME LAGS AND QUIESCENT SPECTRA FROM HOMOGENEOUS AND INHOMOGENEOUS BLACK HOLE ACCRETION CORONAE

    Energy Technology Data Exchange (ETDEWEB)

    Kroon, John J.; Becker, Peter A., E-mail: jkroon@gmu.edu, E-mail: pbecker@gmu.edu [Department of Physics and Astronomy, George Mason University, Fairfax, VA 22030-4444 (United States)

    2016-04-20

    Many accreting black holes manifest time lags during outbursts, in which the hard Fourier component typically lags behind the soft component. Despite decades of observations of this phenomenon, the underlying physical explanation for the time lags has remained elusive, although there are suggestions that Compton reverberation plays an important role. However, the lack of analytical solutions has hindered the interpretation of the available data. In this paper, we investigate the generation of X-ray time lags in Compton scattering coronae using a new mathematical approach based on analysis of the Fourier-transformed transport equation. By solving this equation, we obtain the Fourier transform of the radiation Green’s function, which allows us to calculate the exact dependence of the time lags on the Fourier frequency, for both homogeneous and inhomogeneous coronal clouds. We use the new formalism to explore a variety of injection scenarios, including both monochromatic and broadband (bremsstrahlung) seed photon injection. We show that our model can successfully reproduce both the observed time lags and the time-averaged (quiescent) X-ray spectra for Cyg X-1 and GX 339-04, using a single set of coronal parameters for each source. The time lags are the result of impulsive bremsstrahlung injection occurring near the outer edge of the corona, while the time-averaged spectra are the result of continual distributed injection of soft photons throughout the cloud.

  5. Testing Accretion Disk Wind Models of Broad Absorption Line Quasars with SDSS Spectra

    Science.gov (United States)

    Lindgren, Sean; Gabel, Jack

    2017-06-01

    We present an investigation of a large sample of broad absorption line (BAL) quasars (QSO) from the Sloan Digital Sky Survey (SDSS) Data Release 5 (DR5). Properties of the BALs, such as absorption equivalent width, outflow velocities, and depth of BAL, are obtained from analysis by Gibson et al. We perform correlation analysis on these data to test the predictions made by the radiation driven, accretion disk streamline model of Murray and Chiang. We find the CIV BAL maximum velocity and the continuum luminosity are correlated, consistent with radiation driven models. The mean minimum velocity of CIV is lower in low ionization BALs (LoBALs), than highly ionized BALs (HiBALS), suggesting an orientation effect consistent with the Murray and Chiang model. Finally, we find that HiBALs greatly outnumber LoBALs in the general BAL population, supporting prediction of the Murray and Chiang model that HiBALs have a greater global covering factor than LoBALs.

  6. 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.

  7. 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)

  8. Understanding Breaks in Flare X-Ray Spectra: Evaluation of a Cospatial Collisional Return-current Model

    Science.gov (United States)

    Alaoui, Meriem; Holman, Gordon D.

    2017-12-01

    Hard X-ray (HXR) spectral breaks are explained in terms of a one-dimensional model with a cospatial return current. We study 19 flares observed by the Ramaty High Energy Solar Spectroscopic Imager with strong spectral breaks at energies around a few deka-keV, which cannot be explained by isotropic albedo or non-uniform ionization alone. We identify these breaks at the HXR peak time, but we obtain 8 s cadence spectra of the entire impulsive phase. Electrons with an initially power-law distribution and a sharp low-energy cutoff lose energy through return-current losses until they reach the thick target, where they lose their remaining energy through collisions. Our main results are as follows. (1) The return-current collisional thick-target model provides acceptable fits for spectra with strong breaks. (2) Limits on the plasma resistivity are derived from the fitted potential drop and deduced electron-beam flux density, assuming the return current is a drift current in the ambient plasma. These resistivities are typically 2–3 orders of magnitude higher than the Spitzer resistivity at the fitted temperature, and provide a test for the adequacy of classical resistivity and the stability of the return current. (3) Using the upper limit of the low-energy cutoff, the return current is always stable to the generation of ion-acoustic and electrostatic ion-cyclotron instabilities when the electron temperature is nine times lower than the ion temperature. (4) In most cases, the return current is most likely primarily carried by runaway electrons from the tail of the thermal distribution rather than by the bulk drifting thermal electrons. For these cases, anomalous resistivity is not required.

  9. Uncertainty analysis in Titan ionospheric simulated ion mass spectra: unveiling a set of issues for models accuracy improvement

    Science.gov (United States)

    Hébrard, Eric; Carrasco, Nathalie; Dobrijevic, Michel; Pernot, Pascal

    Ion Neutral Mass Spectrometer (INMS) aboard Cassini revealed a rich coupled ion-neutral chemistry in the ionosphere, producing heavy hydrocarbons and nitriles ions. The modeling of such a complex environment is challenging, as it requires a detailed and accurate description of the different relevant processes such as photodissociation cross sections and neutral-neutral reaction rates on one hand, and ionisation cross sections, ion-molecule and recombination reaction rates on the other hand. Underpinning models calculations, each of these processes is parameterized by kinetic constants which, when known, have been studied experimentally and/or theoretically over a range of temperatures and pressures that are most often not representative of Titan's atmosphere. The sizeable experimental and theoretical uncertainties reported in the literature merge therefore with the uncertainties resulting subsequently from the unavoidable estimations or extrapolations to Titan's atmosphere conditions. Such large overall uncertainties have to be accounted for in all resulting inferences most of all to evaluate the quality of the model definition. We have undertaken a systematic study of the uncertainty sources in the simulation of ion mass spectra as recorded by Cassini/INMS in Titan ionosphere during the T5 flyby at 1200 km. Our simulated spectra seem much less affected by the uncertainties on ion-molecule reactions than on neutral-neutral reactions. Photochemical models of Titan's atmosphere are indeed so poorly predictive at high altitudes, in the sense that their computed predictions display such large uncertainties, that we found them to give rise to bimodal and hypersensitive abundance distributions for some major compounds like acetylene C2 H2 and ethylene C2 H4 . We will show to what extent global uncertainty and sensitivity analysis enabled us to identify the causes of this bimodality and to pinpoint the key processes that mostly contribute to limit the accuracy of the

  10. X-RAY REFLECTED SPECTRA FROM ACCRETION DISK MODELS. I. CONSTANT DENSITY ATMOSPHERES

    International Nuclear Information System (INIS)

    Garcia, J.; Kallman, T. R.

    2010-01-01

    We present new models for illuminated accretion disks, their structure, and reprocessed emission. We consider the effects of incident X-rays on the surface of an accretion disk by simultaneously solving the equations of radiative transfer, energy balance, and ionization equilibrium over a large range of column densities. We assume plane-parallel geometry and azimuthal symmetry, such that each calculation corresponds to a ring at a given distance from the central object. Our models include recent and complete atomic data for K-shell processes of the iron and oxygen isonuclear sequences. We examine the effect on the spectrum of fluorescent Kα line emission and absorption in the emitted spectrum. We also explore the dependence of the spectrum on the strength of the incident X-rays and other input parameters, and discuss the importance of Comptonization on the emitted spectrum.

  11. X-ray Reflected Spectra from Accretion Disk Models. I. Constant Density Atmospheres

    Science.gov (United States)

    Garcia, Javier; Kallman, Timothy R.

    2009-01-01

    We present new models for illuminated accretion disks, their structure and reprocessed emission. We consider the effects of incident X-rays on the surface of an accretion disk by solving simultaneously the equations of radiative transfer, energy balance and ionization equilibrium over a large range of column densities. We assume plane-parallel geometry and azimuthal symmetry, such that each calculation corresponds to a ring at a given distance from the central object. Our models include recent and complete atomic data for K-shell of the iron and oxygen isonuclear sequences. We examine the effect on the spectrum of fluorescent Ka line emission and absorption in the emitted spectrum. We also explore the dependence of the spectrum on the strength of the incident X-rays and other input parameters, and discuss the importance of Comptonization on the emitted spectrum.

  12. [Research on spectra recognition method for cabbages and weeds based on PCA and SIMCA].

    Science.gov (United States)

    Zu, Qin; Deng, Wei; Wang, Xiu; Zhao, Chun-Jiang

    2013-10-01

    In order to improve the accuracy and efficiency of weed identification, the difference of spectral reflectance was employed to distinguish between crops and weeds. Firstly, the different combinations of Savitzky-Golay (SG) convolutional derivation and multiplicative scattering correction (MSC) method were applied to preprocess the raw spectral data. Then the clustering analysis of various types of plants was completed by using principal component analysis (PCA) method, and the feature wavelengths which were sensitive for classifying various types of plants were extracted according to the corresponding loading plots of the optimal principal components in PCA results. Finally, setting the feature wavelengths as the input variables, the soft independent modeling of class analogy (SIMCA) classification method was used to identify the various types of plants. The experimental results of classifying cabbages and weeds showed that on the basis of the optimal pretreatment by a synthetic application of MSC and SG convolutional derivation with SG's parameters set as 1rd order derivation, 3th degree polynomial and 51 smoothing points, 23 feature wavelengths were extracted in accordance with the top three principal components in PCA results. When SIMCA method was used for classification while the previously selected 23 feature wavelengths were set as the input variables, the classification rates of the modeling set and the prediction set were respectively up to 98.6% and 100%.

  13. Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra.

    Science.gov (United States)

    González-Durruthy, Michael; Monserrat, Jose M; Rasulev, Bakhtiyor; Casañola-Martín, Gerardo M; Barreiro Sorrivas, José María; Paraíso-Medina, Sergio; Maojo, Víctor; González-Díaz, Humberto; Pazos, Alejandro; Munteanu, Cristian R

    2017-11-11

    This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux ( J m ) under three experimental conditions. New experimental results and a new methodology are reported for the first time and they are based on CNT Raman spectra star graph transform (spectral moments) and perturbation theory. The experimental measures of J m showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria. The best model for the prediction of J m for other CNTs was provided by random forest using eight features, obtaining test R-squared ( R ²) of 0.863 and test root-mean-square error (RMSE) of 0.0461. The results demonstrate the capability of encoding CNT information into spectral moments of the Raman star graphs (SG) transform with a potential applicability as predictive tools in nanotechnology and material risk assessments.

  14. Carbon Nanotubes’ Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

    Directory of Open Access Journals (Sweden)

    Michael González-Durruthy

    2017-11-01

    Full Text Available This study presents the impact of carbon nanotubes (CNTs on mitochondrial oxygen mass flux (Jm under three experimental conditions. New experimental results and a new methodology are reported for the first time and they are based on CNT Raman spectra star graph transform (spectral moments and perturbation theory. The experimental measures of Jm showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria. The best model for the prediction of Jm for other CNTs was provided by random forest using eight features, obtaining test R-squared (R2 of 0.863 and test root-mean-square error (RMSE of 0.0461. The results demonstrate the capability of encoding CNT information into spectral moments of the Raman star graphs (SG transform with a potential applicability as predictive tools in nanotechnology and material risk assessments.

  15. Nuclear material enrichment identification method based on cross-correlation and high order spectra

    International Nuclear Information System (INIS)

    Yang Fan; Wei Biao; Feng Peng; Mi Deling; Ren Yong

    2013-01-01

    In order to enhance the sensitivity of nuclear material identification system (NMIS) against the change of nuclear material enrichment, the principle of high order statistic feature is introduced and applied to traditional NMIS. We present a new enrichment identification method based on cross-correlation and high order spectrum algorithm. By applying the identification method to NMIS, the 3D graphs with nuclear material character are presented and can be used as new signatures to identify the enrichment of nuclear materials. The simulation result shows that the identification method could suppress the background noises, electronic system noises, and improve the sensitivity against enrichment change to exponential order with no system structure modification. (authors)

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

    Science.gov (United States)

    2015-07-29

    forms of Eqs. (1a,b) and (3a,b) are based on trend features following those of the Beer - Lambert law . Their parameterizations, however, are...Fabrics D. Aiken S . RAmSey T. mAyo Signature Technology Office Tactical Electronic Warfare Division S.G. LAmbRAkoS Center for Computational...0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law

  17. 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

    2018-03-14

    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.

  18. Modeling transient luminous events produced by cloud to ground lightning and narrow bipolar pulses: detailed spectra and chemical impact

    Science.gov (United States)

    Perez-Invernon, F. J.; Luque, A.; Gordillo-Vazquez, F. J.

    2017-12-01

    The electromagnetic field generated by lightning discharges can produce Transient Luminous Events (TLEs) in the lower ionosphere, as previously investigated by many authors. Some recent studies suggest that narrow bipolar pulses (NBP), an impulsive and not well-established type of atmospheric electrical discharge, could also produce TLEs. The characterization and observation of such TLEs could be a source of information about the physics underlying NBP. In this work, we develop two different electrodynamical models to study the impact of lightning-driven electromagnetic fields in the lower ionosphere. The first model calculates the quasi-electrostatic field produced by a single cloud to ground lightning in the terrestrial atmosphere and its influence in the electron transport. This scheme allows us to study halos, a relatively frequent type of TLE. The second model solves the Maxwell equations for the electromagnetic field produced by a lightning discharge coupled with the Langevin's equation for the induced currents in the ionosphere. This model is useful to investigate elves, a fast TLE produced by lightning or by NBP. In addition, both models are coupled with a detailed chemistry of the electronically and vibrationally excited states of molecular nitrogen, allowing us to calculate synthetic spectra of both halos and elves. The models also include a detailed set of kinetic reactions to calculate the temporal evolution of other species. Our results suggest an important enhancement of some molecular species produced by halos, as NOx , N2 O and other metastable species. The quantification of their production could be useful to understand the role of thunderstorms in the climate of our planet. In the case of TLEs produced by NBP, our model confirms the appearance of double elves and allows us to compute their spectral characteristics.

  19. Modeling the lasing spectra of InAs/InP Quantum dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2011-03-09

    We report a theoretical model for InAs/InP quantum-dash (Qdash) lasers incorporating a coupled set of rate equations taking into account the inhomogeneous broadening due to Qdash size fluctuation, the homogeneous broadening due to optical gain of a single Qdash, and the longitudinal cavity modes. The role of cavity length on the Qdash lasing characteristics, particularly the redshift in the peak lasing wavelength, is analyzed and compared with the experimental results by attributing it to the active region inhomogeneity.

  20. Temperature measurement of burning aluminum powder based on the double line method of atomic emission spectra

    Science.gov (United States)

    Tang, Huijuan; Hao, Xiaojian; Hu, Xiaotao

    2018-01-01

    In the case of conventional contact temperature measurement, there is a delay phenomenon and high temperature resistant materials limitation. By using the faster response speed and theoretically no upper limit of the non-contact temperature method, the measurement system based on the principle of double line atomic emission spectroscopy temperature measurement is put forward, the structure and theory of temperature measuring device are introduced. According to the atomic spectrum database (ASD), Aluminum(Al) I 690.6 nm and Al I 708.5 nm are selected as the two lines in the temperature measurement. The intensity ratio of the two emission lines was measured by a spectrometer to obtain the temperature of Al burning in pure oxygen, and the result compared to the temperature measured by the thermocouple. It turns out that the temperature correlation between the two methods is good, and it proves the feasibility of the method.

  1. A SEMI-ANALYTICAL LINE TRANSFER MODEL TO INTERPRET THE SPECTRA OF GALAXY OUTFLOWS

    International Nuclear Information System (INIS)

    Scarlata, C.; Panagia, N.

    2015-01-01

    We present a semi-analytical line transfer model, (SALT), to study the absorption and re-emission line profiles from expanding galactic envelopes. The envelopes are described as a superposition of shells with density and velocity varying with the distance from the center. We adopt the Sobolev approximation to describe the interaction between the photons escaping from each shell and the remainder of the envelope. We include the effect of multiple scatterings within each shell, properly accounting for the atomic structure of the scattering ions. We also account for the effect of a finite circular aperture on actual observations. For equal geometries and density distributions, our models reproduce the main features of the profiles generated with more complicated transfer codes. Also, our SALT line profiles nicely reproduce the typical asymmetric resonant absorption line profiles observed in starforming/starburst galaxies whereas these absorption profiles cannot be reproduced with thin shells moving at a fixed outflow velocity. We show that scattered resonant emission fills in the resonant absorption profiles, with a strength that is different for each transition. Observationally, the effect of resonant filling depends on both the outflow geometry and the size of the outflow relative to the spectroscopic aperture. Neglecting these effects will lead to incorrect values of gas covering fraction and column density. When a fluorescent channel is available, the resonant profiles alone cannot be used to infer the presence of scattered re-emission. Conversely, the presence of emission lines of fluorescent transitions reveals that emission filling cannot be neglected

  2. Structure, Raman spectra and defect chemistry modelling of conductive pyrochlore oxides

    DEFF Research Database (Denmark)

    Poulsen, F.W.; Glerup, M.; Holtappels, P.

    2000-01-01

    Mixed ionic-electronic conducting pyrochlore structure oxides, with Pr and Gd on the A site and Zr, Mn, Ce, Sn, In, Mo, and Ti on the B site, were characterised by X-ray powder diffraction and Raman spectroscopy. Mn and In have a solubility around x = 0.1-0.2 in Pr2Zr2-xMnxO7 and Pr2Sn2-xInxO7......-O(x) and V-O on the O site, interstitial oxygens O-i", and delocalised electrons and electron holes. Four mass action law expressions govern such a model. The defect model can rationalise why home-valent doping, i.e. substitution of Zr(4+) by Ce(4+), can lead to an increase in ionic conductivity....... The calculated Brouwer diagram for Pr2Zr1.6Ce0.4O7+/-delta is shown. This composition has a transition from mixed ionic p-type to presumably pure ionic conduction around pO(2) = 10(-7.5) atm. At pO(2)

  3. Interhemispheric ratio and annual cycle of carbonyl sulfide (OCS) total column from ground-based solar FTIR spectra

    Science.gov (United States)

    Griffith, David W. T.; Jones, Nicholas B.; Matthews, W. Andrew

    1998-04-01

    We have made extensive measurements of total column OCS by ground-based high-resolution solar Fourier transform infrared absorption spectroscopy from two southern hemisphere sites to complement earlier measurements in the northern hemisphere and to investigate the interhemispheric ratio, variability, and seasonal cycles of OCS in the atmosphere. The measurements were made at Lauder, New Zealand (45.0°S, 169.7°E, 370 m asl, 547 spectra March 1993 through April 1997), and Wollongong, Australia (34.45°S, 150.88°E, 30 m asl, 358 spectra May 1996 through April 1997). The annual mean column amounts are 9.15×1015 molecules cm-2 above Lauder and 9.84×1015 molecules cm-2 above Wollongong, corresponding to tropospheric mixing ratios of 480 and 490 parts per trillion by volume, respectively, with the assumed mixing ratio vertical profiles. The secular trend in total column OCS is less than 1% per year. Variability of all measurements about the means implies an atmospheric lifetime for OCS of at least 2.8 years. Comparison with earlier measurements in the northern hemisphere yields a north/south interhemispheric ratio in the range 1.1-1.2. There are peak-to-peak apparent annual cycles in total column OCS of 6% at Lauder and 18% at Wollongong with a late summer maximum. Seasonal tropopause height variation accounts for a 5-6% amplitude, and the remainder of the amplitude in Wollongong is assumed to be due to changes in the tropospheric mixing ratio.

  4. Modelling the colliding-wind spectra of the WC8d+O8-9IV binary CV Ser (WR 113)

    Science.gov (United States)

    Hill, G. M.; Moffat, A. F. J.; St-Louis, N.

    2018-03-01

    Striking profile variations of the C III λ5696 emission line are visible amongst the high signal-to-noise ratio, moderate resolution spectra of the 29.7 d WC8d+O8-9IV binary CV Ser (WR 113) presented here. Using a significantly revised code, we have modelled these variations assuming the emission originates from the undisturbed WR star wind and a colliding wind shock region that partially wraps around the O star. Changes to the modelling code are chiefly in the form of additional parameters, intended to refine the modelling and facilitate comparison with recent predictions arising from theoretical and hydrodynamical work. This modelling provides measurements of crucial parameters such as the orbital inclination (63.5° ± 2.5°) and thus, together with the RV orbits, the stellar masses (11.7 ± 0.9 M⊙ for the WR star and 33.3 ± 2.0 M⊙ for the O star). We find good agreement with expectations based on theoretical studies and hydrodynamical modelling of colliding wind systems. Moreover, it raises the exciting prospect of providing a reliable method to learn more about WR stellar masses and winds, and for studying the physics of colliding winds in massive stars.

  5. Rapid Fuel Quality Surveillance Through Chemometric Modeling of Near-Infrared Spectra

    Science.gov (United States)

    2009-01-01

    D5972, D2386 × cetane Index D976 × aromatics, FIA (vol%) D1319 × naphthalenes, UV (vol%) D1840 × saturates, FIA (vol%) D1319 × distillation IBP (°C...D445 261 8 0.85 0.195 cetane Index D976 261 7 0.82 1.5 pour point (°C) D5949 155 2 0.30 3.4 5.0 distillation IBP (°C) D86 191 1 0.17 6.3 12.6...and diesel fuels and estimates of a broad range of properties that are critical for required quality surveillance procedures. Calculating the PLS model

  6. Excitation energy spectra of the Λc and Λb baryons in a finite-size diquark model

    Science.gov (United States)

    Kumakawa, Kento; Jido, Daisuke

    2017-12-01

    The excitation energies of the Λc and Λb baryons are investigated in a finite-size diquark potential model, in which the heavy baryons are treated as bound states of a charm quark and a scalar-isoscalar diquark. The diquark is considered as a sizable object. The quark-diquark interaction is calculated as a sum of the quark-quark interaction that is assumed to be half of the quark-antiquark interaction for the color singlet. The potential parameters in the quark-antiquark interaction are fixed so as to reproduce the charmonium spectrum. We find the diquark size to be 1.1 fm for the diquark mass 0.5 GeV/c2 to reproduce the 1p excitation energy of Λc. In this model, the Λc and Λb excitation spectra are reproduced well, while this model does not explain Λc(2765), whose isospin and spin-parity are still unknown. Thus, the detailed properties of Λc(2765) are very important to the presence of the diquark in heavy baryons as an effective constituent. We also discuss the Ξc spectrum with the scalar strange diquark.

  7. Experimental diagnostics and modeling of inductive phenomena at low frequencies in impedance spectra of proton exchange membrane fuel cells

    Science.gov (United States)

    Pivac, Ivan; Šimić, Boris; Barbir, Frano

    2017-10-01

    Representation of fuel cell processes by equivalent circuit models, involving resistance and capacitance elements representing activation losses on both anode and cathode in series with resistance representing ohmic losses, cannot capture and explain the inductive loop that may show up at low frequencies in Nyquist diagram representation of the electrochemical impedance spectra. In an attempt to explain the cause of the low-frequency inductive loop and correlate it with the processes within the fuel cell electrodes, a novel equivalent circuit model of a Proton Exchange Membrane (PEM) fuel cell has been proposed and experimentally verified here in detail. The model takes into account both the anode and the cathode, and has an additional resonant loop on each side, comprising of a resistance, capacitance and inductance in parallel representing the processes within the catalyst layer. Using these additional circuit elements, more accurate and better fits to experimental impedance data in the wide frequency range at different current densities, cell temperatures, humidity of gases, air flow stoichiometries and backpressures were obtained.

  8. Modeling SOFIA/FORCAST spectra of the classical nova V5568 Sgr with 3D pyCloudy

    Science.gov (United States)

    Calvén, Emilia; Helton, L. Andrew; Sankrit, Ravi

    2017-06-01

    We present our first results modelling Nova V5668 Sgr using the pseudo-3D photoionization code pyCloudy (Morisset 2013). V5668 Sgr is a classical nova of the FeII class (Williams et al. 2015; Seach 2015) showing signs of a bipolar flow (Banerjee et al. 2015). We construct a grid of models, which use hour-glass morphologies and a range of C, N, O and Ne abundances, to fit a suite of spectroscopic data in the near and mid-IR obtained between 82 to 556 days after outburst. The spectra were obtained using the FORCAST mid-IR instrument onboard the NASA Stratospheric Observatory for Infrared Astronomy (SOFIA) and the 1.2m near-IR telescope of the Mount Abu Infrared Observatory. Additional photometric data from FORCAST, The STONY BROOK/SMARTS Atlas of (mostly) Southern Novae (Walter et al., 2012) and the American Association of Variable Star Observers (AAVSO) were used to supplement the spectral data to obtain the SED of the nova at different times during its evolution. The work presented here is the initial step towards developing a large database of 1D and 3D models that may be used to derive the elemental abundances and dust properties of classical novae.

  9. Multi-level modelling of the response of the ultraminiature proportional counter: gas gain phenomena and pulse height spectra

    International Nuclear Information System (INIS)

    Olko, P.; Moutarde, C.; Segur, P.

    1995-01-01

    The ultraminiature proportional counters, UMC, unique radiation detectors for monitoring high intensity therapy fields, designed by Kliauga and operated at Columbia University (USA), have yielded a number of pulse height distributions for photons, neutrons and ions at simulated diameters of 5-50 nm. Monte Carlo calculations of the gas gain in such a counter questioned the possibility of achieving proportionally at such low simulated diameters. The response of the UMC has now been modelled taking into account both fluctuations of energy deposited in the counter volume and its calculated gas gain. Energy deposition was calculated using the MOCA-14, MOCA-8 and TRION codes, whereby distributions of ionisations d(j) after irradiations with 137 Cs, 15 MeV neutrons and 7 MeV.amu -1 deuterons were obtained. Monte Carlo calculations of electron avalanches in UMC show that the size of the single-electron avalanche P(n) reaching the anode depends strongly on the location of the primary ionisation within the counter volume. Distributions of the size of electron avalanches for higher numbers of primary ionisations, P *j (n), were obtained by successive convolutions of P(n). Finally, the counter response was obtained by weighting P *j (n) over d(j) distributions. On comparing the measured and calculated spectra it was concluded that the previously proposed single-electron peak calibration method might not be valid for the UMC due to the excessive width and overlap of electron avalanche distributions. Better agreement between the measured and calculated spectra is found if broader electron avalanche distributions than those used in the present calculations, are assumed. (author)

  10. 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)...

  11. Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire

    Science.gov (United States)

    Horing, Norman J. M.

    2017-06-01

    This work is concerned with the derivation of the Green's function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green's function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green's function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function). The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ (x ) -potential profile. This retarded Green's function for propagation directly along the wire is determined exactly in terms of the corresponding Green's function for the system without the δ (x ) -potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green's function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.

  12. Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire

    Directory of Open Access Journals (Sweden)

    Norman J. M. Horing

    2017-06-01

    Full Text Available This work is concerned with the derivation of the Green’s function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green’s function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green’s function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function. The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ(x-potential profile. This retarded Green’s function for propagation directly along the wire is determined exactly in terms of the corresponding Green’s function for the system without the δ(x-potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green’s function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.

  13. Tungsten anode spectral model using interpolating cubic splines: unfiltered x-ray spectra from 20 kV to 640 kV.

    Science.gov (United States)

    Hernandez, Andrew M; Boone, John M

    2014-04-01

    Monte Carlo methods were used to generate lightly filtered high resolution x-ray spectra spanning from 20 kV to 640 kV. X-ray spectra were simulated for a conventional tungsten anode. The Monte Carlo N-Particle eXtended radiation transport code (MCNPX 2.6.0) was used to produce 35 spectra over the tube potential range from 20 kV to 640 kV, and cubic spline interpolation procedures were used to create piecewise polynomials characterizing the photon fluence per energy bin as a function of x-ray tube potential. Using these basis spectra and the cubic spline interpolation, 621 spectra were generated at 1 kV intervals from 20 to 640 kV. The tungsten anode spectral model using interpolating cubic splines (TASMICS) produces minimally filtered (0.8 mm Be) x-ray spectra with 1 keV energy resolution. The TASMICS spectra were compared mathematically with other, previously reported spectra. Using pairedt-test analyses, no statistically significant difference (i.e., p > 0.05) was observed between compared spectra over energy bins above 1% of peak bremsstrahlung fluence. For all energy bins, the correlation of determination (R(2)) demonstrated good correlation for all spectral comparisons. The mean overall difference (MOD) and mean absolute difference (MAD) were computed over energy bins (above 1% of peak bremsstrahlung fluence) and over all the kV permutations compared. MOD and MAD comparisons with previously reported spectra were 2.7% and 9.7%, respectively (TASMIP), 0.1% and 12.0%, respectively [R. Birch and M. Marshall, "Computation of bremsstrahlung x-ray spectra and comparison with spectra measured with a Ge(Li) detector," Phys. Med. Biol. 24, 505-517 (1979)], 0.4% and 8.1%, respectively (Poludniowski), and 0.4% and 8.1%, respectively (AAPM TG 195). The effective energy of TASMICS spectra with 2.5 mm of added Al filtration ranged from 17 keV (at 20 kV) to 138 keV (at 640 kV); with 0.2 mm of added Cu filtration the effective energy was 9 keV at 20 kV and 169 keV at 640 k

  14. Tungsten anode spectral model using interpolating cubic splines: Unfiltered x-ray spectra from 20 kV to 640 kV

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Andrew M. [Biomedical Engineering Graduate Group, University of California Davis, Sacramento, California 95817 (United States); Boone, John M., E-mail: john.boone@ucdmc.ucdavis.edu [Departments of Radiology and Biomedical Engineering, Biomedical Engineering Graduate Group, University of California Davis, Sacramento, California 95817 (United States)

    2014-04-15

    Purpose: Monte Carlo methods were used to generate lightly filtered high resolution x-ray spectra spanning from 20 kV to 640 kV. Methods: X-ray spectra were simulated for a conventional tungsten anode. The Monte Carlo N-Particle eXtended radiation transport code (MCNPX 2.6.0) was used to produce 35 spectra over the tube potential range from 20 kV to 640 kV, and cubic spline interpolation procedures were used to create piecewise polynomials characterizing the photon fluence per energy bin as a function of x-ray tube potential. Using these basis spectra and the cubic spline interpolation, 621 spectra were generated at 1 kV intervals from 20 to 640 kV. The tungsten anode spectral model using interpolating cubic splines (TASMICS) produces minimally filtered (0.8 mm Be) x-ray spectra with 1 keV energy resolution. The TASMICS spectra were compared mathematically with other, previously reported spectra. Results: Using pairedt-test analyses, no statistically significant difference (i.e., p > 0.05) was observed between compared spectra over energy bins above 1% of peak bremsstrahlung fluence. For all energy bins, the correlation of determination (R{sup 2}) demonstrated good correlation for all spectral comparisons. The mean overall difference (MOD) and mean absolute difference (MAD) were computed over energy bins (above 1% of peak bremsstrahlung fluence) and over all the kV permutations compared. MOD and MAD comparisons with previously reported spectra were 2.7% and 9.7%, respectively (TASMIP), 0.1% and 12.0%, respectively [R. Birch and M. Marshall, “Computation of bremsstrahlung x-ray spectra and comparison with spectra measured with a Ge(Li) detector,” Phys. Med. Biol. 24, 505–517 (1979)], 0.4% and 8.1%, respectively (Poludniowski), and 0.4% and 8.1%, respectively (AAPM TG 195). The effective energy of TASMICS spectra with 2.5 mm of added Al filtration ranged from 17 keV (at 20 kV) to 138 keV (at 640 kV); with 0.2 mm of added Cu filtration the effective energy was 9

  15. [Inversion of organic matter content of the north fluvo-aquic soil based on hyperspectral and multi-spectra].

    Science.gov (United States)

    Wang, Yan-Cang; Gu, Xiao-He; Zhu, Jin-Shan; Long, Hui-Ling; Xu, Peng; Liao, Qin-Hong

    2014-01-01

    The present study aims to assess the feasibility of multi-spectral data in monitoring soil organic matter content. The data source comes from hyperspectral measured under laboratory condition, and simulated multi-spectral data from the hyperspectral. According to the reflectance response functions of Landsat TM and HJ-CCD (the Environment and Disaster Reduction Small Satellites, HJ), the hyperspectra were resampled for the corresponding bands of multi-spectral sensors. The correlation between hyperspectral, simulated reflectance spectra and organic matter content was calculated, and used to extract the sensitive bands of the organic matter in the north fluvo-aquic soil. The partial least square regression (PLSR) method was used to establish experiential models to estimate soil organic matter content. Both root mean squared error (RMSE) and coefficient of the determination (R2) were introduced to test the precision and stability of the modes. Results demonstrate that compared with the hyperspectral data, the best model established by simulated multi-spectral data gives a good result for organic matter content, with R2=0.586, and RMSE=0.280. Therefore, using multi-spectral data to predict tide soil organic matter content is feasible.

  16. Continuum Fitting HST QSO Spectra

    Science.gov (United States)

    Tytler, David; Oliversen, Ronald J. (Technical Monitor)

    2002-01-01

    The Principal Component Analysis (PCA) method which we are using to fit and describe QSO spectra relies upon the fact that QSO continuum are generally very smooth and simple except for emission and absorption lines. To see this we need high signal-to-noise (S/N) spectra of QSOs at low redshift which have relatively few absorption lines in the Lyman-a forest. We need a large number of such spectra to use as the basis set for the PCA analysis which will find the set of principal component spectra which describe the QSO family as a whole. We have found that too few HST spectra have the required S/N and hence we need to supplement them with ground based spectra of QSOs at higher redshift. We have many such spectra and we have been working to make them suitable for this analysis. We have concentrated on this topic since 12/15/01.

  17. 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.

  18. 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

  19. Deconvolving the wedge: maximum-likelihood power spectra via spherical-wave visibility modelling

    Science.gov (United States)

    Ghosh, A.; Mertens, F. G.; Koopmans, L. V. E.

    2018-03-01

    Direct detection of the Epoch of Reionization (EoR) via the red-shifted 21-cm line will have unprecedented implications on the study of structure formation in the infant Universe. To fulfil this promise, current and future 21-cm experiments need to detect this weak EoR signal in the presence of foregrounds that are several orders of magnitude larger. This requires extreme noise control and improved wide-field high dynamic-range imaging techniques. We propose a new imaging method based on a maximum likelihood framework which solves for the interferometric equation directly on the sphere, or equivalently in the uvw-domain. The method uses the one-to-one relation between spherical waves and spherical harmonics (SpH). It consistently handles signals from the entire sky, and does not require a w-term correction. The SpH coefficients represent the sky-brightness distribution and the visibilities in the uvw-domain, and provide a direct estimate of the spatial power spectrum. Using these spectrally smooth SpH coefficients, bright foregrounds can be removed from the signal, including their side-lobe noise, which is one of the limiting factors in high dynamics-range wide-field imaging. Chromatic effects causing the so-called `wedge' are effectively eliminated (i.e. deconvolved) in the cylindrical (k⊥, k∥) power spectrum, compared to a power spectrum computed directly from the images of the foreground visibilities where the wedge is clearly present. We illustrate our method using simulated Low-Frequency Array observations, finding an excellent reconstruction of the input EoR signal with minimal bias.

  20. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    The paper demonstrates that a wide variety of event-based modeling approaches are based on special cases of the same general event concept, and that the general event concept can be used to unify the otherwise unrelated fields of information modeling and process modeling. A set of event-based mod......The paper demonstrates that a wide variety of event-based modeling approaches are based on special cases of the same general event concept, and that the general event concept can be used to unify the otherwise unrelated fields of information modeling and process modeling. A set of event......-based modeling approaches are analyzed and the results are used to formulate a general event concept that can be used for unifying the seemingly unrelated event concepts. Events are characterized as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms...

  1. A model for meteoritic and lunar 40Ar/39Ar age spectra: Addressing the conundrum of multi-activation energies

    Science.gov (United States)

    Boehnke, P.; Harrison, T. Mark; Heizler, M. T.; Warren, P. H.

    2016-11-01

    Results of whole-rock 40Ar/39Ar step-heating analyses of extra-terrestrial materials have been used to constrain the timing of impacts in the inner solar system, solidification of the lunar magma ocean, and development of planetary magnetic fields. Despite the importance of understanding these events, the samples we have in hand are non-ideal due to mixed provenance, isotopic disturbances from potentially multiple heating episodes, and laboratory artifacts such as nuclear recoil. Although models to quantitatively assess multi-domain, diffusive 40Ar* loss have long been applied to terrestrial samples, their use on extra-terrestrial materials has been limited. Here we introduce a multi-activation energy, multi-diffusion domain model and apply it to 40Ar/39Ar temperature-cycling, step-heating data for meteoritic and lunar samples. We show that age spectra of extra-terrestrial materials, the Jilin chondrite (K-4) and Apollo 16 lunar breccia (67514 , 43), yielding seemingly non-ideal behavior commonly interpreted as either laboratory artifacts or localized shock heating of pyroxene, are meaningful and can be understood in context of the presence of multi-diffusion domains containing multiple activation energies. Internally consistent results from both the meteoritic and lunar samples reveal high-temperature/short duration thermal episodes we interpret as due to moderate shock heating.

  2. Clinical system model for monitoring the physiological status of jaundice by extracting bilirubin components from skin diffuse reflectance spectra

    Science.gov (United States)

    Kumar, Alla S.; Clark, Joseph; Beyette, Fred R., Jr.

    2009-02-01

    Neonatal jaundice is a medical condition which occurs in newborns as a result of an imbalance between the production and elimination of bilirubin. The excess bilirubin in the blood stream diffuses into the surrounding tissue leading to a yellowing of the skin. As the bilirubin levels rise in the blood stream, there is a continuous exchange between the extra vascular bilirubin and bilirubin in the blood stream. Exposure to phototherapy alters the concentration of bilirubin in the vascular and extra vascular regions by causing bilirubin in the skin layers to be broken down. Thus, the relative concentration of extra vascular bilirubin is reduced leading to a diffusion of bilirubin out of the vascular region. Diffuse reflectance spectra from human skin contains physiological and structural information of the skin and nearby tissue. A diffuse reflectance spectrum must be captured before and after blanching in order to isolate the intravascular and extra vascular bilirubin. A new mathematical model is proposed with extra vascular bilirubin concentration taken into consideration along with other optical parameters in defining the diffuse reflectance spectrum from human skin. A nonlinear optimization algorithm has been adopted to extract the optical properties (including bilirubin concentration) from the skin reflectance spectrum. The new system model and nonlinear algorithm have been combined to enable extraction of Bilirubin concentrations within an average error of 10%.

  3. Model-independent implications of the e±, p-bar cosmic ray spectra on properties of Dark Matter

    International Nuclear Information System (INIS)

    Cirelli, M.; Kadastik, M.; Raidal, M.; Strumia, A.

    2009-01-01

    Taking into account spins, we classify all two-body non-relativistic Dark Matter annihilation channels to the allowed polarization states of Standard Model particles, computing the energy spectra of the stable final-state particles relevant for indirect DM detection. We study the DM masses, annihilation channels and cross sections that can reproduce the PAMELA indications of an e + excess consistently with the PAMELA p-bar data and the ATIC/PPB-BETS e + +e - data. From the PAMELA data alone, two solutions emerge: (i) either the DM particles that annihilate into W,Z,h must be heavier than about 10 TeV or (ii) the DM must annihilate only into leptons. Thus in both cases a DM particle compatible with the PAMELA excess seems to have quite unexpected properties. The solution (ii) implies a peak in the e + +e - energy spectrum, which, indeed, seems to appear in the ATIC/PPB-BETS data around 700 GeV. If upcoming data from ATIC-4 and GLAST confirm this feature, this would point to a O(1) TeV DM annihilating only into leptons. Otherwise the solution (i) would be favored. We comment on the implications of these results for DM models, direct DM detection and colliders as well as on the possibility of an astrophysical origin of the excess

  4. WREP: A wavelet-based technique for extracting the red edge position from reflectance spectra for estimating leaf and canopy chlorophyll contents of cereal crops

    Science.gov (United States)

    Li, Dong; Cheng, Tao; Zhou, Kai; Zheng, Hengbiao; Yao, Xia; Tian, Yongchao; Zhu, Yan; Cao, Weixing

    2017-07-01

    Red edge position (REP), defined as the wavelength of the inflexion point in the red edge region (680-760 nm) of the reflectance spectrum, has been widely used to estimate foliar chlorophyll content from reflectance spectra. A number of techniques have been developed for REP extraction in the past three decades, but most of them require data-specific parameterization and the consistence of their performance from leaf to canopy levels remains poorly understood. In this study, we propose a new technique (WREP) to extract REPs based on the application of continuous wavelet transform to reflectance spectra. The REP is determined by the zero-crossing wavelength in the red edge region of a wavelet transformed spectrum for a number of scales of wavelet decomposition. The new technique is simple to implement and requires no parameterization from the user as long as continuous wavelet transforms are applied to reflectance spectra. Its performance was evaluated for estimating leaf chlorophyll content (LCC) and canopy chlorophyll content (CCC) of cereal crops (i.e. rice and wheat) and compared with traditional techniques including linear interpolation, linear extrapolation, polynomial fitting and inverted Gaussian. Our results demonstrated that WREP obtained the best estimation accuracy for both LCC and CCC as compared to traditional techniques. High scales of wavelet decomposition were favorable for the estimation of CCC and low scales for the estimation of LCC. The difference in optimal scale reveals the underlying mechanism of signature transfer from leaf to canopy levels. In addition, crop-specific models were required for the estimation of CCC over the full range. However, a common model could be built with the REPs extracted with Scale 5 of the WREP technique for wheat and rice crops when CCC was less than 2 g/m2 (R2 = 0.73, RMSE = 0.26 g/m2). This insensitivity of WREP to crop type indicates the potential for aerial mapping of chlorophyll content between growth seasons

  5. CALIBRATING STELLAR VELOCITY DISPERSIONS BASED ON SPATIALLY RESOLVED H-BAND SPECTRA FOR IMPROVING THE MBH-σ* RELATION

    International Nuclear Information System (INIS)

    Kang, Wol-Rang; Woo, Jong-Hak; Park, Daeseong; Schulze, Andreas; Riechers, Dominik A.; Kim, Sang Chul; Smolcic, Vernesa

    2013-01-01

    To calibrate stellar velocity dispersion measurements from optical and near-IR stellar lines, and to improve the black hole mass (M BH )-stellar velocity dispersion (σ * ) relation, we measure σ * based on high-quality H-band spectra for a sample of 31 nearby galaxies, for which dynamical M BH is available in the literature. By comparing velocity dispersions measured from stellar lines in the H-band with those measured from optical stellar lines, we find no significant difference, suggesting that optical and near-IR stellar lines represent the same kinematics and that dust effect is negligible for early-type galaxies. Based on the spatially resolved rotation and velocity dispersion measurements along the major axis of each galaxy, we find that a rotating stellar disk is present for 80% of galaxies in the sample. For galaxies with a rotation component, σ * measured from a single aperture spectrum can vary by up to ∼20%, depending on the size of the adopted extraction aperture. To correct for the rotational broadening, we derive luminosity-weighted σ * within the effective radius of each galaxy, providing uniformly measured velocity dispersions to improve the M BH -σ * relation.

  6. X-Ray Emitting GHz-Peaked Spectrum Galaxies: Testing a Dynamical-Radiative Model with Broad-Band Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ostorero, L.; /Turin U. /INFN, Turin; Moderski, R.; /Warsaw, Copernicus Astron. Ctr. /KIPAC, Menlo Park; Stawarz, L.; /KIPAC, Menlo Park /Jagiellonian U., Astron. Observ.; Diaferio, A.; /Turin U. /INFN, Turin; Kowalska, I.; /Warsaw U. Observ.; Cheung, C.C.; /NASA, Goddard /Naval Research Lab, Wash., D.C.; Kataoka, J.; /Waseda U., RISE; Begelman, M.C.; /JILA, Boulder; Wagner, S.J.; /Heidelberg Observ.

    2010-06-07

    In a dynamical-radiative model we recently developed to describe the physics of compact, GHz-Peaked-Spectrum (GPS) sources, the relativistic jets propagate across the inner, kpc-sized region of the host galaxy, while the electron population of the expanding lobes evolves and emits synchrotron and inverse-Compton (IC) radiation. Interstellar-medium gas clouds engulfed by the expanding lobes, and photoionized by the active nucleus, are responsible for the radio spectral turnover through free-free absorption (FFA) of the synchrotron photons. The model provides a description of the evolution of the GPS spectral energy distribution (SED) with the source expansion, predicting significant and complex high-energy emission, from the X-ray to the {gamma}-ray frequency domain. Here, we test this model with the broad-band SEDs of a sample of eleven X-ray emitting GPS galaxies with Compact-Symmetric-Object (CSO) morphology, and show that: (i) the shape of the radio continuum at frequencies lower than the spectral turnover is indeed well accounted for by the FFA mechanism; (ii) the observed X-ray spectra can be interpreted as non-thermal radiation produced via IC scattering of the local radiation fields off the lobe particles, providing a viable alternative to the thermal, accretion-disk dominated scenario. We also show that the relation between the hydrogen column densities derived from the X-ray (N{sub H}) and radio (N{sub HI}) data of the sources is suggestive of a positive correlation, which, if confirmed by future observations, would provide further support to our scenario of high-energy emitting lobes.

  7. X-ray Emitting GHz-Peaked Spectrum Galaxies: Testing a Dynamical-Radiative Model with Broad-Band Spectra

    International Nuclear Information System (INIS)

    Ostorero, L.; Moderski, R.; Stawarz, L.; Diaferio, A.; Kowalska, I.; Cheung, C.C.; Kataoka, J.; Begelman, M.C.; Wagner, S.J.

    2010-01-01

    In a dynamical-radiative model we recently developed to describe the physics of compact, GHz-Peaked-Spectrum (GPS) sources, the relativistic jets propagate across the inner, kpc-sized region of the host galaxy, while the electron population of the expanding lobes evolves and emits synchrotron and inverse-Compton (IC) radiation. Interstellar-medium gas clouds engulfed by the expanding lobes, and photoionized by the active nucleus, are responsible for the radio spectral turnover through free-free absorption (FFA) of the synchrotron photons. The model provides a description of the evolution of the GPS spectral energy distribution (SED) with the source expansion, predicting significant and complex high-energy emission, from the X-ray to the γ-ray frequency domain. Here, we test this model with the broad-band SEDs of a sample of eleven X-ray emitting GPS galaxies with Compact-Symmetric-Object (CSO) morphology, and show that: (i) the shape of the radio continuum at frequencies lower than the spectral turnover is indeed well accounted for by the FFA mechanism; (ii) the observed X-ray spectra can be interpreted as non-thermal radiation produced via IC scattering of the local radiation fields off the lobe particles, providing a viable alternative to the thermal, accretion-disk dominated scenario. We also show that the relation between the hydrogen column densities derived from the X-ray (N H ) and radio (N HI ) data of the sources is suggestive of a positive correlation, which, if confirmed by future observations, would provide further support to our scenario of high-energy emitting lobes.

  8. CdSe/ZnS quantum dot fluorescence spectra shape-based thermometry via neural network reconstruction

    Science.gov (United States)

    Munro, Troy; Liu, Liwang; Glorieux, Christ; Ban, Heng

    2016-06-01

    As a system of interest gets small, due to the influence of the sensor mass and heat leaks through the sensor contacts, thermal characterization by means of contact temperature measurements becomes cumbersome. Non-contact temperature measurement offers a suitable alternative, provided a reliable relationship between the temperature and the detected signal is available. In this work, exploiting the temperature dependence of their fluorescence spectrum, the use of quantum dots as thermomarkers on the surface of a fiber of interest is demonstrated. The performance is assessed of a series of neural networks that use different spectral shape characteristics as inputs (peak-based—peak intensity, peak wavelength; shape-based—integrated intensity, their ratio, full-width half maximum, peak normalized intensity at certain wavelengths, and summation of intensity over several spectral bands) and that yield at their output the fiber temperature in the optically probed area on a spider silk fiber. Starting from neural networks trained on fluorescence spectra acquired in steady state temperature conditions, numerical simulations are performed to assess the quality of the reconstruction of dynamical temperature changes that are photothermally induced by illuminating the fiber with periodically intensity-modulated light. Comparison of the five neural networks investigated to multiple types of curve fits showed that using neural networks trained on a combination of the spectral characteristics improves the accuracy over use of a single independent input, with the greatest accuracy observed for inputs that included both intensity-based measurements (peak intensity) and shape-based measurements (normalized intensity at multiple wavelengths), with an ultimate accuracy of 0.29 K via numerical simulation based on experimental observations. The implications are that quantum dots can be used as a more stable and accurate fluorescence thermometer for solid materials and that use of

  9. CdSe/ZnS quantum dot fluorescence spectra shape-based thermometry via neural network reconstruction

    Energy Technology Data Exchange (ETDEWEB)

    Munro, Troy [Multiscale Thermal-Physics Lab, Department of Mechanical and Aerospace Engineering, Utah State University, 4130 Old Main Hill, Logan, Utah 84322 (United States); Laboratory of Soft Matter and Biophysics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, B-3001 Heverlee (Belgium); Liu, Liwang; Glorieux, Christ [Laboratory of Soft Matter and Biophysics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, B-3001 Heverlee (Belgium); Ban, Heng [Multiscale Thermal-Physics Lab, Department of Mechanical and Aerospace Engineering, Utah State University, 4130 Old Main Hill, Logan, Utah 84322 (United States)

    2016-06-07

    As a system of interest gets small, due to the influence of the sensor mass and heat leaks through the sensor contacts, thermal characterization by means of contact temperature measurements becomes cumbersome. Non-contact temperature measurement offers a suitable alternative, provided a reliable relationship between the temperature and the detected signal is available. In this work, exploiting the temperature dependence of their fluorescence spectrum, the use of quantum dots as thermomarkers on the surface of a fiber of interest is demonstrated. The performance is assessed of a series of neural networks that use different spectral shape characteristics as inputs (peak-based—peak intensity, peak wavelength; shape-based—integrated intensity, their ratio, full-width half maximum, peak normalized intensity at certain wavelengths, and summation of intensity over several spectral bands) and that yield at their output the fiber temperature in the optically probed area on a spider silk fiber. Starting from neural networks trained on fluorescence spectra acquired in steady state temperature conditions, numerical simulations are performed to assess the quality of the reconstruction of dynamical temperature changes that are photothermally induced by illuminating the fiber with periodically intensity-modulated light. Comparison of the five neural networks investigated to multiple types of curve fits showed that using neural networks trained on a combination of the spectral characteristics improves the accuracy over use of a single independent input, with the greatest accuracy observed for inputs that included both intensity-based measurements (peak intensity) and shape-based measurements (normalized intensity at multiple wavelengths), with an ultimate accuracy of 0.29 K via numerical simulation based on experimental observations. The implications are that quantum dots can be used as a more stable and accurate fluorescence thermometer for solid materials and that use of

  10. 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...

  11. Model-based Software Engineering

    DEFF Research Database (Denmark)

    Kindler, Ekkart

    2010-01-01

    The vision of model-based software engineering is to make models the main focus of software development and to automatically generate software from these models. Part of that idea works already today. But, there are still difficulties when it comes to behaviour. Actually, there is no lack in models...

  12. Simulated infrared emission spectra of highly excited polyatomic molecules: a detailed model of the PAH-UIR hypothesis

    Science.gov (United States)

    Cook, D. J.; Saykally, R. J.

    1998-01-01

    A detailed description of the polycyclic aromatic hydrocarbon (PAH)/unidentified infrared band (UIR) mechanism is presented in which experimental spectral bandshape functions are used to simulate IR emission spectra for individual molecules. These spectra are additively superimposed to produce a conglomerate spectrum representative of a family of PAH molecules. Ab initio vibrational frequencies and intensities for nine PAHs (neutral and cationic) as large as ovalene are used in conjunction with measured bandshape and temperature-dependent redshift data to simulate the UIR bands. The calculated spectra of cations provide a closer match to the UIRs than do those of the neutrals. However, the PAH cations used in the simulations fail to reproduce the details of the UIR emission spectra. The discrepancies are potentially alleviated if both larger PAHs and a greater number of PAHs were included in the simulation.

  13. Principles of models based engineering

    Energy Technology Data Exchange (ETDEWEB)

    Dolin, R.M.; Hefele, J.

    1996-11-01

    This report describes a Models Based Engineering (MBE) philosophy and implementation strategy that has been developed at Los Alamos National Laboratory`s Center for Advanced Engineering Technology. A major theme in this discussion is that models based engineering is an information management technology enabling the development of information driven engineering. Unlike other information management technologies, models based engineering encompasses the breadth of engineering information, from design intent through product definition to consumer application.

  14. A Discovery-Based Hydrochlorination of Carvone Utilizing a Guided-Inquiry Approach to Determine the Product Structure from [superscript 13]C NMR Spectra

    Science.gov (United States)

    Pelter, Michael W.; Walker, Natalie M.

    2012-01-01

    This experiment describes a discovery-based method for the regio- and stereoselective hydrochlorination of carvone, appropriate for a 3-h second-semester organic chemistry laboratory. The product is identified through interpretation of the [superscript 13]C NMR and DEPT spectra are obtained on an Anasazi EFT-60 at 15 MHz as neat samples. A…

  15. The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

    Science.gov (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

    2013-02-15

    The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

  16. 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.

  17. Modeling Synthetic Spectra for Transiting Extrasolar Giant Planets: Detectability of H2S and PH3 with the James Webb Space Telescope

    Science.gov (United States)

    Wang, Dong; Miguel, Yamila; Lunine, Jonathan

    2017-12-01

    The James Webb Space Telescope (JWST)’s large aperture and wide wavelength coverage will enable it to collect the highest-quality transit spectra observed so far. For exoplanetary atmospheres we expect to retrieve the abundance of the most abundant molecules, such as H2O, CO, and CH4. Other molecules, such as H2S and PH3, have been observed in Jupiter and Saturn but their chemistry and detectability in strongly irradiated planets are largely unknown. In this paper, we make the first effort to study their spectral features in solar composition atmospheres, and evaluate their detectability with the JWST. We model the chemistry of phosphorus and sulfur in solar composition atmospheres. Our model includes the effect of vertical transport. Photochemistry effects are not included in our calculations. Using the abundance profiles, we model the JWST transmission and emission spectra for a K = 6.8 G-type star and for planets with cloud-free solar composition atmospheres. We find PH3 is detectable at 3σ from transmission spectra of the simulated atmosphere with {T}{eq} 1500 K using the NIRCam LW grism F322W2 mode with a total observing time of 24.0 hr. Our results specifically highlight the importance of including H2S for future abundance retrieval with the JWST. The presence of clouds and hazes challenges the detections of PH3 and H2S, but H2S features are still expected to be present in the emission spectra.

  18. 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.

  19. 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.

  20. Cluster Based Text Classification Model

    DEFF Research Database (Denmark)

    Nizamani, Sarwat; Memon, Nasrullah; Wiil, Uffe Kock

    2011-01-01

    We propose a cluster based classification model for suspicious email detection and other text classification tasks. The text classification tasks comprise many training examples that require a complex classification model. Using clusters for classification makes the model simpler and increases......, the classifier is trained on each cluster having reduced dimensionality and less number of examples. The experimental results show that the proposed model outperforms the existing classification models for the task of suspicious email detection and topic categorization on the Reuters-21578 and 20 Newsgroups...... datasets. Our model also outperforms A Decision Cluster Classification (ADCC) and the Decision Cluster Forest Classification (DCFC) models on the Reuters-21578 dataset....

  1. SpectraClassifier 1.0: a user friendly, automated MRS-based classifier-development system

    Directory of Open Access Journals (Sweden)

    Julià-Sapé Margarida

    2010-02-01

    Full Text Available Abstract Background SpectraClassifier (SC is a Java solution for designing and implementing Magnetic Resonance Spectroscopy (MRS-based classifiers. The main goal of SC is to allow users with minimum background knowledge of multivariate statistics to perform a fully automated pattern recognition analysis. SC incorporates feature selection (greedy stepwise approach, either forward or backward, and feature extraction (PCA. Fisher Linear Discriminant Analysis is the method of choice for classification. Classifier evaluation is performed through various methods: display of the confusion matrix of the training and testing datasets; K-fold cross-validation, leave-one-out and bootstrapping as well as Receiver Operating Characteristic (ROC curves. Results SC is composed of the following modules: Classifier design, Data exploration, Data visualisation, Classifier evaluation, Reports, and Classifier history. It is able to read low resolution in-vivo MRS (single-voxel and multi-voxel and high resolution tissue MRS (HRMAS, processed with existing tools (jMRUI, INTERPRET, 3DiCSI or TopSpin. In addition, to facilitate exchanging data between applications, a standard format capable of storing all the information needed for a dataset was developed. Each functionality of SC has been specifically validated with real data with the purpose of bug-testing and methods validation. Data from the INTERPRET project was used. Conclusions SC is a user-friendly software designed to fulfil the needs of potential users in the MRS community. It accepts all kinds of pre-processed MRS data types and classifies them semi-automatically, allowing spectroscopists to concentrate on interpretation of results with the use of its visualisation tools.

  2. Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I.

    2010-08-02

    We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

  3. Graph Model Based Indoor Tracking

    DEFF Research Database (Denmark)

    Jensen, Christian Søndergaard; Lu, Hua; Yang, Bin

    2009-01-01

    The tracking of the locations of moving objects in large indoor spaces is important, as it enables a range of applications related to, e.g., security and indoor navigation and guidance. This paper presents a graph model based approach to indoor tracking that offers a uniform data management...... infrastructure for different symbolic positioning technologies, e.g., Bluetooth and RFID. More specifically, the paper proposes a model of indoor space that comprises a base graph and mappings that represent the topology of indoor space at different levels. The resulting model can be used for one or several...... indoor positioning technologies. Focusing on RFID-based positioning, an RFID specific reader deployment graph model is built from the base graph model. This model is then used in several algorithms for constructing and refining trajectories from raw RFID readings. Empirical studies with implementations...

  4. Activity-based DEVS modeling

    DEFF Research Database (Denmark)

    Alshareef, Abdurrahman; Sarjoughian, Hessam S.; Zarrin, Bahram

    2018-01-01

    architecture and the UML concepts. In this paper, we further this work by grounding Activity-based DEVS modeling and developing a fully-fledged modeling engine to demonstrate applicability. We also detail the relevant aspects of the created metamodel in terms of modeling and simulation. A significant number...

  5. Game-theory-based search engine to automate the mass assignment in complex native electrospray mass spectra.

    Science.gov (United States)

    Tseng, Yao-Hsin; Uetrecht, Charlotte; Yang, Shih-Chieh; Barendregt, Arjan; Heck, Albert J R; Peng, Wen-Ping

    2013-12-03

    Electrospray ionization coupled to native mass spectrometry (MS) has evolved into an important tool in structural biology to decipher the composition of protein complexes. However, the mass analysis of heterogeneous protein assemblies is hampered because of their overlapping charge state distributions, fine structure, and peak broadening. To facilitate the mass analysis, it is of importance to automate preprocessing raw mass spectra, assigning ion series to peaks and deciphering the subunit compositions. So far, the automation of preprocessing raw mass spectra has not been accomplished; Massign was introduced to simplify data analysis and decipher the subunit compositions. In this study, we develop a search engine, AutoMass, to automatically assign ion series to peaks without any additional user input, for example, limited ranges of charge states or ion mass. AutoMass includes an ion intensity-dependent method to check for Gaussian distributions of ion series and an ion intensity-independent method to address highly overlapping and non-Gaussian distributions. The minimax theorem from game theory is adopted to define the boundaries. With AutoMass, the boundaries of ion series in the well-resolved tandem mass spectra of the hepatitis B virus (HBV) capsids and those of the mass spectrum from CRISPR-related cascade protein complex are accurately assigned. Theoretical and experimental HBV ion masses are shown in agreement up to ~0.03%. The analysis is finished within a minute on a regular workstation. Moreover, less well-resolved mass spectra, for example, complicated multimer mass spectra and norovirus capsid mass spectra at different levels of desolvation, are analyzed. In sum, this first-ever fully automatic program reveals the boundaries of overlapping ion peak series and can further aid developing high-throughput native MS and top-down proteomics.

  6. Mapping SOC in a river catchment by integrating laboratory spectra wavelength with remote sensing spectra

    DEFF Research Database (Denmark)

    Peng, Yi; Xiong, Xiong; Knadel, Maria

    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......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...... by separately calibrating samples from upland and wetland. We hypbthesize that final prediction accuracy is significantly improved by incorporatin1 laboratory vis-NlR images upscaled from point-based spectra to catchment scale and RS data for topsoil SOC spatial modeling....

  7. Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods.

    Science.gov (United States)

    de Sousa, Leonardo Evaristo; Ribeiro, Luiz Antonio; Fonseca, Antonio Luciano de Almeida; da Silva Filho, Demétrio Antonio

    2016-07-14

    The emission spectra of flexible and rigid organic molecules are theoretically investigated in the framework of the Franck-Condon (FC) and nuclear ensemble (NE) approaches, both of which rely on results from density functional theory but differ in the way vibrational contributions are taken into account. Our findings show that the emission spectra obtained using the NE approach are in better agreement with experiment than the ones produced by FC calculations considering both rigid and flexible molecules. Surprisingly, the description of a suitable balance between the vibronic progression and the emission spectra envelope shows dependency on the initial sampling for the NE calculations which must be judiciously selected. Our results intend to provide guidance for a better theoretical description of light emission properties of organic molecules with applications in organic electronic devices.

  8. Exploring the relationship between a ground-based network and airborne CCN spectra observed at the cloud level

    Science.gov (United States)

    Corrigan, C.; Roberts, G. C.; Ritchie, J.; Creamean, J.; White, A. B.

    2011-12-01

    Cloud condensation nuclei (CCN) are aerosol particles that participate in the formation of clouds, and consequently, play a significant role in the influence of anthropogenic aerosols on atmospheric processes and climate change. Ultimately, the CCN of the most interest occupy the part of the atmosphere where cloud processes are occurring. A question arises as to whether in-cloud CCN are properly represented by the measurements of CCN at the ground level. While different locations may result in different answers depending upon local meteorology, the data set collected during CalWater 2011 may allow us to answer to what degree the ground-based observations of CCN are sufficient for evaluating cloud micro-physics over California's Central Valley and the lower slopes of the Sierra Nevada Mountains. During CalWater 2011, ground observations were performed at three different altitudes to assess the evolution of cloud-active aerosols as they were transported from sources in California's Central Valley to the lower slopes of the Sierra Nevada Mountains. CCN spectra were collected over a supersaturation range of 0.08 to 0.80%. Results from these data sets show a diurnal cycle with aerosol concentrations increasing during the afternoon and retreating during the night. In addition, a CCN instrument was placed aboard aircraft for several flights and was able to collect vertical profiles that encompassed the altitudes of the ground sites. The flight data shows a large drop in CCN concentration above the boundary layer and suggests the highest altitude ground site at China Wall ( 1540 masl)was sometimes above the Central Valley boundary layer. By using estimates of boundary layer heights over the mid-altitude site at Sugar Pine Dam (1060 masl), the events when the China Wall site is near or above the boundary layer are identified. During these events, the CCN measurements at China Wall best represent in-cloud CCN behavior. The results of this analysis may be applied towards a

  9. Infrared spectra of hydrogen-bonded salicylic acid and its derivatives : Salicylic acid and acetylsalicylic acid

    Science.gov (United States)

    Wójcik, Marek J.

    1981-11-01

    Infrared spectra of hydrogen-bonded salicylic acid, O-deutero-salicylic acid and acetylsalicylic acid crystals have been studied experimentally and theoretically. Interpretation of these spectra was based on the Witkowski-Maréchal model. Semi-quantitative agreement between experimental and theoretical spectra can be achieved with the simplest form of this model, with values of interaction parameters transferable for equivalent intermolecular hydrogen bonds.

  10. Tetrahedral percolation model and energy spectra in proton-nucleus collisions at high energies (300 GeV)

    International Nuclear Information System (INIS)

    Rosa Faulhaber, Jose Carlos da.

    1989-02-01

    We study the mass, isotopic and energy spectrum of fragments arising from a high-energy proton-nucleus collision using the tetrahedrical percolation model. The purpose is to verify whether the model above can reproduce the existing experimental data and to draw, from the deviations observed between the predictions of the model and the experimental results, conclusions which can help us to clarify the essential physical features of multifragmentation. We have determined that the only experimental result that possesses relevant physical information is the high-energy part of the energy spectrum. This is an important point, since many existing models are based on hypothesis suitable to reproduce the mass and isotopic spectrum. This analysis constitutes the original contribution of this work. (author). 44 refs., 30 figs

  11. Determination of thickness and optical constants of solgel derived polyvinylpyrrolidone/ZrO2 films from transmission spectra using different dispersion models.

    Science.gov (United States)

    Jia, Hongbao; Sun, Jinghua; Xu, Yao; Wu, Dong

    2012-10-10

    Transmission measurements have been used to investigate the optical properties of polyvinylpyrrolidone (PVP)/ZrO(2) films synthesized by the solgel route. The optical constants of PVP/ZrO(2) films deposited on quartz substrates were determined by fitting transmission spectra in the wavelength range of 200-800 nm with the Tauc-Lorentz and Cody-Lorentz physical models. Combined with Urbach tail, both models give a good description of transmission data and reveal that refractive index of film slightly decreases with increasing PVP mass fraction. X-ray reflectivity (XRR) measurements were also performed on PVP/ZrO(2) films to complement the thicknesses. The value of film thickness, including interface information from transmission spectra, is consistent with that result obtained from XRR, indicating that fitting transmission spectrum is a high reliable optical characterization.

  12. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2009-01-01

    The purpose of the paper is to obtain insight into and provide practical advice for event-based conceptual modeling. We analyze a set of event concepts and use the results to formulate a conceptual event model that is used to identify guidelines for creation of dynamic process models and static...... information models. We characterize events as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms of information structures. The conceptual event model is used to characterize a variety of event concepts and it is used to illustrate how events can...... be used to integrate dynamic modeling of processes and static modeling of information structures. The results are unique in the sense that no other general event concept has been used to unify a similar broad variety of seemingly incompatible event concepts. The general event concept can be used...

  13. NIR-Red Spectra-Based Disaggregation of SMAP Soil Moisture to 250 m Resolution Based on SMAPEx-4/5 in Southeastern Australia

    Directory of Open Access Journals (Sweden)

    Nengcheng Chen

    2017-01-01

    Full Text Available To meet the demand of regional hydrological and agricultural applications, a new method named near infrared-red (NIR-red spectra-based disaggregation (NRSD was proposed to perform a disaggregation of Soil Moisture Active Passive (SMAP products from 36 km to 250 m resolution. The NRSD combined proposed normalized soil moisture index (NSMI with SMAP data to obtain 250 m resolution soil moisture mapping. The experiment was conducted in southeastern Australia during SMAP Experiments (SMAPEx 4/5 and validated with the in situ SMAPEx network. Results showed that NRSD performed a decent downscaling (root-mean-square error (RMSE = 0.04 m3/m3 and 0.12 m3/m3 during SMAPEx-4 and SMAPEx-5, respectively. Based on the validation, it was found that the proposed NSMI was a new alternative indicator for denoting the heterogeneity of soil moisture at sub-kilometer scales. Attributed to the excellent performance of the NSMI, NRSD has a higher overall accuracy, finer spatial representation within SMAP pixels and wider applicable scope on usability tests for land cover, vegetation density and drought condition than the disaggregation based on physical and theoretical scale change (DISPATCH has at 250 m resolution. This revealed that the NRSD method is expected to provide soil moisture mapping at 250-resolution for large-scale hydrological and agricultural studies.

  14. Event-Based Activity Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2004-01-01

    We present and discuss a modeling approach that supports event-based modeling of information and activity in information systems. Interacting human actors and IT-actors may carry out such activity. We use events to create meaningful relations between information structures and the related...

  15. Fluorescence Spectra of Highlighter Inks

    Science.gov (United States)

    Birriel, Jennifer J.; King, Damon

    2018-01-01

    Fluorescence spectra excited by laser pointers have been the subject of several papers in TPT. These papers all describe a fluorescence phenomenon in which the reflected laser light undergoes a change in color: this color change results from the combination of some partially reflected laser light and additional colors generated by fluorescent emission. Here we examine the fluorescence spectra of highlighter inks using green and violet laser pointers. We use an RSpec Explorer spectrometer to obtain spectra and compare the emission spectra of blue, green, yellow, orange, pink, and purple highlighters. The website Compound Interest details the chemical composition of highlighter inks; in addition, the site discusses how some base dye colors can be combined to produce the variety commercially available colors. Spectra obtained in this study were qualitatively consistent with the Compound Interest site. We discuss similarities and differences between various highlighter colors and conclude with the relevance of such studies to physics students.

  16. OPEM3-program for calculating pion differential spectra in pp → npπ+ reaction at energies up to 1 GeV. Physical model

    International Nuclear Information System (INIS)

    Suslenko, V.K.; Gajsak, I.I.

    1982-01-01

    Theoretical basis for the program to calcUlate the denSjties of differential criss sections of the third order (spectra) for pions produced in the reaction pp → npπ + at enerajes up to 1 GeV is presented. A variant of one pion exchange model (OPEM), im which precise account of all contributions from four polar Feynman diagrams is made is selected as a a physical model of the reaction pp → npπ + . The model apparatus is presented in correspondence with the scheme of the structure of OPEM 3 program for computer realized in Fortran language

  17. Model-based biosignal interpretation.

    Science.gov (United States)

    Andreassen, S

    1994-03-01

    Two relatively new approaches to model-based biosignal interpretation, qualitative simulation and modelling by causal probabilistic networks, are compared to modelling by differential equations. A major problem in applying a model to an individual patient is the estimation of the parameters. The available observations are unlikely to allow a proper estimation of the parameters, and even if they do, the task appears to have exponential computational complexity if the model is non-linear. Causal probabilistic networks have both differential equation models and qualitative simulation as special cases, and they can provide both Bayesian and maximum-likelihood parameter estimates, in most cases in much less than exponential time. In addition, they can calculate the probabilities required for a decision-theoretical approach to medical decision support. The practical applicability of causal probabilistic networks to real medical problems is illustrated by a model of glucose metabolism which is used to adjust insulin therapy in type I diabetic patients.

  18. Model-based machine learning.

    Science.gov (United States)

    Bishop, Christopher M

    2013-02-13

    Several decades of research in the field of machine learning have resulted in a multitude of different algorithms for solving a broad range of problems. To tackle a new application, a researcher typically tries to map their problem onto one of these existing methods, often influenced by their familiarity with specific algorithms and by the availability of corresponding software implementations. In this study, we describe an alternative methodology for applying machine learning, in which a bespoke solution is formulated for each new application. The solution is expressed through a compact modelling language, and the corresponding custom machine learning code is then generated automatically. This model-based approach offers several major advantages, including the opportunity to create highly tailored models for specific scenarios, as well as rapid prototyping and comparison of a range of alternative models. Furthermore, newcomers to the field of machine learning do not have to learn about the huge range of traditional methods, but instead can focus their attention on understanding a single modelling environment. In this study, we show how probabilistic graphical models, coupled with efficient inference algorithms, provide a very flexible foundation for model-based machine learning, and we outline a large-scale commercial application of this framework involving tens of millions of users. We also describe the concept of probabilistic programming as a powerful software environment for model-based machine learning, and we discuss a specific probabilistic programming language called Infer.NET, which has been widely used in practical applications.

  19. Modeling a Large Heterogeneous Set of CIRS Spectra of Titan: The ν4 band of 12C2HD

    Science.gov (United States)

    Boyle, Robert J.; Jennings, Donald, Dr.; Bjoraker, Gordon, Dr.

    2018-01-01

    A technique has been developed which allows global average abundances of trace species to be derived from large heterogeneous data sets using the Spectral Synthsis Program [SSP] originally developed by Kunde & McGuire (1974). The method was applied to a large average of 24,000 individual spectra of Titan from the Composite Infrared Spectrometer (CIRS) on Cassini. The spectra were centered on the 581.6 cm‑1 ν4 band of 12C2HD and were taken in order to obtain a global average abundance for this species. The spectra covered a wide range of planetary latitudes and emission angles. The results obtained are generally in agreement with those derived by Coustenis et al. (2008) derived from their analysis of the ν5 band of this species at 678 cm‑1.ReferencesCoustenis, A., Jennings, D. E., Jolly, A., Bnilan, Y., Nixon, C. A., Vinatier, S., Gautier, D., Bjoraker, G. L., Romani, P. N., Carlson, R. C., & Flasar, F. 2008, Icarus, 197, 539-548.Kunde, V. G. & Maguire, W. C. 1974, JQSRT, 14, 803-817

  20. 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.

  1. Component spectra extraction from terahertz measurements of unknown mixtures.

    Science.gov (United States)

    Li, Xian; Hou, D B; Huang, P J; Cai, J H; Zhang, G X

    2015-10-20

    The aim of this work is to extract component spectra from unknown mixtures in the terahertz region. To that end, a method, hard modeling factor analysis (HMFA), was applied to resolve terahertz spectral matrices collected from the unknown mixtures. This method does not require any expertise of the user and allows the consideration of nonlinear effects such as peak variations or peak shifts. It describes the spectra using a peak-based nonlinear mathematic model and builds the component spectra automatically by recombination of the resolved peaks through correlation analysis. Meanwhile, modifications on the method were made to take the features of terahertz spectra into account and to deal with the artificial baseline problem that troubles the extraction process of some terahertz spectra. In order to validate the proposed method, simulated wideband terahertz spectra of binary and ternary systems and experimental terahertz absorption spectra of amino acids mixtures were tested. In each test, not only the number of pure components could be correctly predicted but also the identified pure spectra had a good similarity with the true spectra. Moreover, the proposed method associated the molecular motions with the component extraction, making the identification process more physically meaningful and interpretable compared to other methods. The results indicate that the HMFA method with the modifications can be a practical tool for identifying component terahertz spectra in completely unknown mixtures. This work reports the solution to this kind of problem in the terahertz region for the first time, to the best of the authors' knowledge, and represents a significant advance toward exploring physical or chemical mechanisms of unknown complex systems by terahertz spectroscopy.

  2. Application of bounding spectra to seismic design of piping based on the performance of above ground piping in power plants subjected to strong motion earthquakes

    Energy Technology Data Exchange (ETDEWEB)

    Stevenson, J.D. [Stevenson and Associates, Cleveland, OH (United States)

    1995-02-01

    This report extends the potential application of Bounding Spectra evaluation procedures, developed as part of the A-46 Unresolved Safety Issue applicable to seismic verification of in-situ electrical and mechanical equipment, to in-situ safety related piping in nuclear power plants. The report presents a summary of earthquake experience data which define the behavior of typical U.S. power plant piping subject to strong motion earthquakes. The report defines those piping system caveats which would assure the seismic adequacy of the piping systems which meet those caveats and whose seismic demand are within the bounding spectra input. Based on the observed behavior of piping in strong motion earthquakes, the report describes the capabilities of the piping system to carry seismic loads as a function of the type of connection (i.e. threaded versus welded). This report also discusses in some detail the basic causes and mechanisms for earthquake damages and failures to power plant piping systems.

  3. Application of bounding spectra to seismic design of piping based on the performance of above ground piping in power plants subjected to strong motion earthquakes

    International Nuclear Information System (INIS)

    Stevenson, J.D.

    1995-02-01

    This report extends the potential application of Bounding Spectra evaluation procedures, developed as part of the A-46 Unresolved Safety Issue applicable to seismic verification of in-situ electrical and mechanical equipment, to in-situ safety related piping in nuclear power plants. The report presents a summary of earthquake experience data which define the behavior of typical U.S. power plant piping subject to strong motion earthquakes. The report defines those piping system caveats which would assure the seismic adequacy of the piping systems which meet those caveats and whose seismic demand are within the bounding spectra input. Based on the observed behavior of piping in strong motion earthquakes, the report describes the capabilities of the piping system to carry seismic loads as a function of the type of connection (i.e. threaded versus welded). This report also discusses in some detail the basic causes and mechanisms for earthquake damages and failures to power plant piping systems

  4. Quantum chemistry-based analysis of the vibrational spectra of five-coordinate metalloporphyrins [M(TPP)Cl].

    Science.gov (United States)

    Paulat, Florian; Praneeth, V K K; Näther, Christian; Lehnert, Nicolai

    2006-04-03

    Vibrational properties of the five-coordinate porphyrin complexes [M(TPP)(Cl)] (M = Fe, Mn, Co) are analyzed in detail. For [Fe(TPP)(Cl)] (1), a complete vibrational data set is obtained, including nonresonance (NR) Raman, and resonance Raman (RR) spectra at multiple excitation wavelengths as well as IR spectra. These data are completely assigned using density functional (DFT) calculations and polarization measurements. Compared to earlier works, a number of bands are reassigned in this one. These include the important, structure-sensitive band at 390 cm(-1), which is reassigned here to the totally symmetric nu(breathing)(Fe-N) vibration for complex 1. This is in agreement with the assignments for [Ni(TPP)]. In general, the assignments are on the basis of an idealized [M(TPP)]+ core with D(4h) symmetry. In this Work, small deviations from D(4h) are observed in the vibrational spectra and analyzed in detail. On the basis of the assignments of the vibrational spectra of 1, [Mn(TPP)(Cl)] (2), and diamagnetic [Co(TPP)(Cl)] (3), eight metal-sensitive bands are identified. Two of them correspond to the nu(M-N) stretching modes with B(1g) and Eu symmetries and are assigned here for the first time. The shifts of the metal sensitive modes are interpreted on the basis of differences in the porphyrin C-C, C-N, and M-N distances. Besides the porphyrin core vibrations, the M-Cl stretching modes also show strong metal sensitivity. The strength of the M-Cl bond in 1-3 is further investigated. From normal coordinate analysis (NCA), force constants of 1.796 (Fe), 0.932 (Mn), and 1.717 (Co) mdyn/A are obtained for 1-3, respectively. The weakness of the Mn-Cl bond is attributed to the fact that it only corresponds to half a sigma bond. Finally, RR spectroscopy is used to gain detailed insight into the nature of the electronically excited states. This relates to the mechanism of resonance enhancement and the actual nature of the enhanced vibrations. It is of importance that anomalous

  5. Estimating Spectra from Photometry

    Science.gov (United States)

    Kalmbach, J. Bryce; Connolly, Andrew J.

    2017-12-01

    Measuring the physical properties of galaxies such as redshift frequently requires the use of spectral energy distributions (SEDs). SED template sets are, however, often small in number and cover limited portions of photometric color space. Here we present a new method to estimate SEDs as a function of color from a small training set of template SEDs. We first cover the mathematical background behind the technique before demonstrating our ability to reconstruct spectra based upon colors and then compare our results to other common interpolation and extrapolation methods. When the photometric filters and spectra overlap, we show that the error in the estimated spectra is reduced by more than 65% compared to the more commonly used techniques. We also show an expansion of the method to wavelengths beyond the range of the photometric filters. Finally, we demonstrate the usefulness of our technique by generating 50 additional SED templates from an original set of 10 and by applying the new set to photometric redshift estimation. We are able to reduce the photometric redshifts standard deviation by at least 22.0% and the outlier rejected bias by over 86.2% compared to original set for z ≤ 3.

  6. PARAFAC modeling of fluorescence excitation-emission spectra of fish bile for rapid en route screening of PAC exposure

    DEFF Research Database (Denmark)

    Christensen, Jan H.; Tomasi, Giorgio; Strand, Jakob

    2009-01-01

    . The EEMs were decomposed into a four-factor PARAFAC model. The comparison of the PARAFAC factors with the EEMs of PAC metabolites and amino acids suggests that two factors are related to PAC metabolites and two correspond to fluorescent residues of tryptophan and tyrosine in bile proteins. A new......Polycyclic aromatic compound (PAC) metabolites in fish bile can be used as biomarkers for recent environmental exposure to PACs. Here, a novel method for rapid screening of nonhydrolyzed fish bile is presented. The method is based on excitation-emission fluorescence spectroscopy combined...

  7. Seizmic response spectra

    Directory of Open Access Journals (Sweden)

    Igor Leššo

    2005-12-01

    Full Text Available A computation of 1D and 3D seismic motion parameters was made and the influence of input parameters on these parameters were analysed. A modelling was realised on the examples of sedimentary structures geotechnical models. This comparison provides different spectral and frequencial values and spectral accelerations. The differences in seismic response spectra are influenced not only by properties of geological structures but also by the methodics of the soil structure interaction modeling and input time history spectral composition. However, the influence of geotechnical properties of geological structures on the output results are apparent. The modelling results of different input time history spectral composition, the Ricker impuls and the Gabor function were compared. In the area of cement factory in Rohožník, the new rotary kiln furnance is planned to be build. In the sense of STN 73 0036 the expert seismic judgment has been claimed. The standard and local seismic response spectra is computed for the place where the rotary kiln will be situated. The application of the local spectral acceleration in seismic load computations enables to save costs in comparing with the standard acceleration.

  8. Computer-Based Modeling Environments

    Science.gov (United States)

    1989-01-01

    1988). "An introduction to graph-based modeling Rich. E. (1983). Artificial Inteligence , McGraw-Hill, New York. systems", Working Paper 88-10-2...Hall, J., S. Lippman, and J. McCall. "Expected Utility Maximizing Job Search," Chapter 7 of Studies in the Economics of Search, 1979, North-Holland. WMSI...The same shape has been used theory, as knowledge representation in artificial for data sources and analytical models because, at intelligence, and as

  9. Whole-molecule calculation of log p based on molar volume, hydrogen bonds, and simulated 13C NMR spectra.

    Science.gov (United States)

    Schnackenberg, Laura K; Beger, Richard D

    2005-01-01

    The prediction of Log P is usually accomplished using either substructure or whole-molecule approaches. However, these methods are complicated, and previous whole-molecule approaches have not been successful for the prediction of Log P in very complex molecules. The observed chemical shifts in nuclear magnetic resonance (NMR) spectroscopy are related to the electrostatics at the nucleus, which are influenced by solute-solvent interactions. The different solvation effects on a molecule by either water or methanol have a strong effect on the NMR chemical shift value. Therefore, the chemical shift values observed in an aqueous and organic solvent should correlate to Log P. This paper develops a rapid, objective model of Log P based on molar volume, hydrogen bonds, and differences in calculated 13C NMR chemical shifts for a diverse set of compounds. A partial least squares (PLS) model of Log P built on the sum of carbon chemical shift differences in water and methanol, molar volume, number of hydrogen bond donors and acceptors in 162 diverse compounds gave an r2 value of 0.88. The average r2 for 10 training models of Log P made from 90% of the data was 0.87+/-0.01. The average q2 for 10 leave-10%-out cross-validation test sets was 0.87+/-0.05.

  10. The Application of Some Hartree-Fock Model Calculation to the Analysis of Atomic and Free-Ion Optical Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Hayhurst, Thomas Laine [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    1980-08-06

    Techniques for applying ab-initio calculations to the is of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to "screen" the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K0+ through Fe7+, fitting to experimental levels for V4+, and Cr5+; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX6)2- for X= F, Cl, Br, and I, are fit to an effective Hamiltonian (the f2 configuration in Oh symmetry) with corrections proposed by Brian Judd.

  11. Nuclear Spectra from Skyrmions

    International Nuclear Information System (INIS)

    Manton, N.

    2009-01-01

    For some time now, the Skyrme model has been studied as an effective nonlinear field theory in nuclear physics. Its classical, stable soliton solutions, called Skyrmions, have a conserved topological charge which is identified with baryon number. A quantized Skyrmion models a nucleus. Skyrmions with baryon number a multiple of four are structurally similar to the cluster structures well-known in the a-particle model. The most convenient quantization scheme treats a Skyrmion as a rigid body in space and isospin space, and quantizes just the collective rotational motion. Some selected vibrational modes of Skyrmions may be included too. This approach has been applied previously to Skyrmions up to baryon number about 6, by Braaten and Carson, Kopeliovich, Walhout, and others. Recently, Battye, Manton, Sutcliffe and Wood have calculated the moment of inertia tensors in space and isospace for Skyrmions up to baryon number 12. The allowed spin and isospin states have been found, and the energy spectra calculated. These spectra agree quite well with experimental spectra of several light nuclei, including 6 L i, 8 B e, 1 2C , and their various isotopes. However, for this to work, the length scale needs to be set rather larger than the traditional value determined by Adkins and Nappi using the nucleon and delta resonance masses. The most interesting theoretical feature of these calculations is that isospin and spin excitations are treated in a uniform way. There are quite subtle constraints on the possible spin and isospin values, because of the classical symmetries of each Skyrmion. Manton and his students, and Battye and Sutcliffe, have published a number of papers on classical and quantized Skyrmions in journals and on the arXiv. They are also jointly contributing an invited chapter on Skyrmions and Nuclei to the book The Multifaceted Skyrmion, currently being edited by G. Brown and M. Rho.(author)

  12. Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

    Directory of Open Access Journals (Sweden)

    José A. Martinez-Gonzalez

    2017-11-01

    Full Text Available Molecular-dynamics simulations for silicon, hydrogen- and hydroxyl-terminated silicon in contact with liquid water, at 220 and 300 K, display water-density ‘ordering’ along the laboratory z-axis, emphasising the hydrophobicity of the different systems and the position of this first adsorbed layer. Density of states (DOS of the oxygen and proton velocity correlation functions (VACFs and infrared (IR spectra of the first monolayer of adsorbed water, calculated via Fourier transformation, indicate similarities to more confined, ice-like dynamical behaviour (redolent of ice. It was observed that good qualitative agreement is obtained between the DOS for this first layer in all systems. The DOS for the lower-frequency zone indicates that for the interface studied (i.e., the first layer near the surface, the water molecules try to organise in a similar form, and that this form is intermediate between liquid water and ice. For IR spectra, scrutiny of the position of the highest-intensity peaks for the stretching and bending bands indicate that such water molecules in the first solvating layer are organised in an intermediate fashion between ice and liquid water.

  13. 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

  14. Leaf and stem economics spectra drive diversity of functional plant traits in a dynamic global vegetation model.

    Science.gov (United States)

    Sakschewski, Boris; von Bloh, Werner; Boit, Alice; Rammig, Anja; Kattge, Jens; Poorter, Lourens; Peñuelas, Josep; Thonicke, Kirsten

    2015-01-22

    Functional diversity is critical for ecosystem dynamics, stability and productivity. However, dynamic global vegetation models (DGVMs) which are increasingly used to simulate ecosystem functions under global change, condense functional diversity to plant functional types (PFTs) with constant parameters. Here, we develop an individual- and trait-based version of the DGVM LPJmL (Lund-Potsdam-Jena managed Land) called LPJmL- flexible individual traits (LPJmL-FIT) with flexible individual traits) which we apply to generate plant trait maps for the Amazon basin. LPJmL-FIT incorporates empirical ranges of five traits of tropical trees extracted from the TRY global plant trait database, namely specific leaf area (SLA), leaf longevity (LL), leaf nitrogen content (N area ), the maximum carboxylation rate of Rubisco per leaf area (vcmaxarea), and wood density (WD). To scale the individual growth performance of trees, the leaf traits are linked by trade-offs based on the leaf economics spectrum, whereas wood density is linked to tree mortality. No preselection of growth strategies is taking place, because individuals with unique trait combinations are uniformly distributed at tree establishment. We validate the modeled trait distributions by empirical trait data and the modeled biomass by a remote sensing product along a climatic gradient. Including trait variability and trade-offs successfully predicts natural trait distributions and achieves a more realistic representation of functional diversity at the local to regional scale. As sites of high climatic variability, the fringes of the Amazon promote trait divergence and the coexistence of multiple tree growth strategies, while lower plant trait diversity is found in the species-rich center of the region with relatively low climatic variability. LPJmL-FIT enables to test hypotheses on the effects of functional biodiversity on ecosystem functioning and to apply the DGVM to current challenges in ecosystem management from local

  15. 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.

  16. Using visible and near-infrared diffuse reflectance spectroscopy for predicting soil properties based on regression with peaks parameters as derived from continuum-removed spectra

    Science.gov (United States)

    Vasat, Radim; Klement, Ales; Jaksik, Ondrej; Kodesova, Radka; Drabek, Ondrej; Boruvka, Lubos

    2014-05-01

    Visible and near-infrared diffuse reflectance spectroscopy (VNIR-DRS) provides a rapid and inexpensive tool for simultaneous prediction of a variety of soil properties. Usually, some sophisticated multivariate mathematical or statistical methods are employed in order to extract the required information from the raw spectra measurement. For this purpose especially the Partial least squares regression (PLSR) and Support vector machines (SVM) are the most frequently used. These methods generally benefit from the complexity with which the soil spectra are treated. But it is interesting that also techniques that focus only on a single spectral feature, such as a simple linear regression with selected continuum-removed spectra (CRS) characteristic (e.g. peak depth), can often provide competitive results. Therefore, we decided to enhance the potential of CRS taking into account all possible CRS peak parameters (area, width and depth) and develop a comprehensive methodology based on multiple linear regression approach. The eight considered soil properties were oxidizable carbon content (Cox), exchangeable (pHex) and active soil pH (pHa), particle and bulk density, CaCO3 content, crystalline and amorphous (Fed) and amorphous Fe (Feox) forms. In four cases (pHa, bulk density, Fed and Feox), of which two (Fed and Feox) were predicted reliably accurately (0.50 0.80). Acknowledgment: Authors acknowledge the financial support of the Ministry of Agriculture of the Czech Republic (grant No. QJ1230319).

  17. Precise material identification method based on a photon counting technique with correction of the beam hardening effect in X-ray spectra

    International Nuclear Information System (INIS)

    Kimoto, Natsumi; Hayashi, Hiroaki; Asahara, Takashi; Mihara, Yoshiki; Kanazawa, Yuki; Yamakawa, Tsutomu; Yamamoto, Shuichiro; Yamasaki, Masashi; Okada, Masahiro

    2017-01-01

    The aim of our study is to develop a novel material identification method based on a photon counting technique, in which the incident and penetrating X-ray spectra are analyzed. Dividing a 40 kV X-ray spectra into two energy regions, the corresponding linear attenuation coefficients are derived. We can identify the materials precisely using the relationship between atomic number and linear attenuation coefficient through the correction of the beam hardening effect of the X-ray spectra. - Highlights: • We propose a precise material identification method to be used as a photon counting system. • Beam hardening correction is important, even when the analysis is applied to the short energy regions in the X-ray spectrum. • Experiments using a single probe-type CdTe detector were performed, and Monte Carlo simulation was also carried out. • We described the applicability of our method for clinical diagnostic X-ray imaging in the near future.

  18. Modeling the effects of structure and dynamics of the nitroxide side chain on the ESR spectra of spin-labeled proteins.

    Science.gov (United States)

    Tombolato, Fabio; Ferrarini, Alberta; Freed, Jack H

    2006-12-28

    In the companion paper (J. Phys. Chem. B 2006, 110, jp0629487), a study of the conformational dynamics of methanethiosulfonate spin probes linked at a surface-exposed alpha-helix has been presented. Here, on the basis of this analysis, X-band ESR spectra of these spin labels are simulated within the framework of the Stochastic Liouville equation (SLE) methodology. Slow reorientations of the whole protein are superimposed on fast chain motions, which have been identified with conformational jumps and fluctuations in the minima of the chain torsional potential. Fast chain motions are introduced in the SLE for the protein reorientations through partially averaged magnetic tensors and relaxation times calculated according to the motional narrowing theory. The 72R1 and 72R2 mutants of T4 lysozyme, which bear the spin label at a solvent-exposed helix site, have been taken as test systems. For the side chain of the R2 spin label, only a few noninterconverting conformers are possible, whose mobility is limited to torsional fluctuations, yielding almost identical spectra, typical of slightly mobile nitroxides. In the case of R1, more complex spectra result from the simultaneous presence of constrained and mobile chain conformers, with relative weights that can depend on the local environment. The model provides an explanation for the experimentally observed dependence of the spectral line shapes on temperature, solvent, and pattern of substituents in the pyrroline ring. The relatively simple methodology presented here allows the introduction of realistic features of the spin probe dynamics into the simulation of ESR spectra of spin-labeled proteins; moreover, it provides suggestions for a proper account of such dynamics in more sophisticated approaches.

  19. Comparison of the Noise Robustness of FVC Retrieval Algorithms Based on Linear Mixture Models

    Directory of Open Access Journals (Sweden)

    Hiroki Yoshioka

    2011-07-01

    Full Text Available The fraction of vegetation cover (FVC is often estimated by unmixing a linear mixture model (LMM to assess the horizontal spread of vegetation within a pixel based on a remotely sensed reflectance spectrum. The LMM-based algorithm produces results that can vary to a certain degree, depending on the model assumptions. For example, the robustness of the results depends on the presence of errors in the measured reflectance spectra. The objective of this study was to derive a factor that could be used to assess the robustness of LMM-based algorithms under a two-endmember assumption. The factor was derived from the analytical relationship between FVC values determined according to several previously described algorithms. The factor depended on the target spectra, endmember spectra, and choice of the spectral vegetation index. Numerical simulations were conducted to demonstrate the dependence and usefulness of the technique in terms of robustness against the measurement noise.

  20. Modelling duality between bound and resonant meson spectra by means of free quantum motions on the de Sitter space-time dS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Kirchbach, M. [UASLP, Instituto de Fisica, San Luis Potosi (Mexico); Compean, C.B. [Instituto Tecnologico de San Luis Potosi, San Luis Potosi (Mexico)

    2016-07-15

    The real parts of the complex squared energies defined by the resonance poles of the transfer matrix of the Poeschl-Teller barrier, are shown to equal the squared energies of the levels bound within the trigonometric Scarf well potential. By transforming these potentials into parts of the Laplacians describing free quantum motions on the mutually orthogonal open-time-like hyperbolic-, and closed-space-like spherical geodesics on the conformally invariant de Sitter space-time, dS{sub 4}, the conformal symmetries of these interactions are revealed. On dS{sub 4} the potentials under consideration naturally relate to interactions within colorless two-body systems and to cusped Wilson loops. In effect, with the aid of the dS{sub 4} space-time as unifying geometry, a conformal symmetry based bijective correspondence (duality) between bound and resonant meson spectra is established at the quantum mechanics level and related to confinement understood as color charge neutrality. The correspondence allows to link the interpretation of mesons as resonance poles of a scattering matrix with their complementary description as states bound by an instantaneous quark interaction and to introduce a conformal symmetry based classification scheme of mesons. As examples representative of such a duality we organize in good agreement with data 71 of the reported light flavor mesons with masses below ∝ 2350 MeV into four conformal families of particles placed on linear f{sub 0}, π, η, and a{sub 0} resonance trajectories, plotted on the l/M plane. Upon extending the sec{sup 2} χ by a properly constructed conformal color dipole potential, shaped after a tangent function, we predict the masses of 12 ''missing'' mesons. We furthermore notice that the f{sub 0} and π trajectories can be viewed as chiral partners, same as the η and a{sub 0} trajectories, an indication that chiral symmetry for mesons is likely to be realized in terms of parity doubled conformal

  1. A relationship between Raman and infrared spectra: the case of push pull molecules

    Science.gov (United States)

    Del Zoppo, M.; Tommasini, M.; Castiglioni, C.; Zerbi, G.

    1998-04-01

    Vibrational spectra of push-pull polyenes show a peculiar feature namely, in infrared and Raman spectra strong, coincident bands appear, arising from vibrations localised on the polyene bridge. A simple model, based on the introduction of an effective internal field due to the charge transfer between end groups allows the infrared and Raman intensities of these bands to be related.

  2. Measurement of cold neutron spectra at a model of cryogenic moderator of the IBR-2M reactor

    International Nuclear Information System (INIS)

    Kulikov, S.A.; Chernikov, A.N.; Shabalin, E.P.; Kalinin, I.V.; Morozov, V.M.; Novikov, A.G.; Puchkov, A.V.

    2010-01-01

    The article is dedicated to methods and results of experimental determination of cold neutron spectra from solid mesitylene at neutron moderator temperatures 10-50 K. Experiments were fulfilled at the DIN-2PI spectrometer of the IBR-2 reactor. The main goals of this work were to examine a system of constants for Monte Carlo calculation of cryogenic moderators of the IBR-2M reactor and to determine the temperature dependence of cold neutron intensity from the moderator. A reasonable agreement of experimental and calculation results for mesitylene at 20 K has been obtained. The cold neutron intensity at temperature of moderator 10 K is about 1.8 times higher than at T=50 K

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

    Indian Academy of Sciences (India)

    TETSUFUMI HIRANO1 5, KENJI MORITA2, SHIN MUROYA3 and CHIHO NONAKA4 6. 1Physics Department, University of Tokyo, Tokyo 113-0033, Japan. 2Department of Physics, Waseda University, Tokyo 169-8555, Japan. 3Tokuyama Women's College, Tokuyama, Yamaguchi 745-8511, Japan. 4IMC, Hiroshima ...

  4. and two-particle spectra at RHIC based on a hydrodynamical model

    Indian Academy of Sciences (India)

    [4] C Nonaka, E Honda and S Muroya, Euro. Phys. J. C17, 663 (2000). [5] A Wuosmaa et al, PHOBOS Collaboration, in [1]. [6] C Adler et al, STAR Collaboration, Phys. Rev. Lett. 87, 112303 (2001). [7] T Hirano, Phys. Rev. C65, 011901(R) (2002). [8] C Adler et al, STAR Collaboration, Phys. Rev. Lett. 87, 082301 (2001).

  5. Model-Based Security Testing

    Directory of Open Access Journals (Sweden)

    Ina Schieferdecker

    2012-02-01

    Full Text Available Security testing aims at validating software system requirements related to security properties like confidentiality, integrity, authentication, authorization, availability, and non-repudiation. Although security testing techniques are available for many years, there has been little approaches that allow for specification of test cases at a higher level of abstraction, for enabling guidance on test identification and specification as well as for automated test generation. Model-based security testing (MBST is a relatively new field and especially dedicated to the systematic and efficient specification and documentation of security test objectives, security test cases and test suites, as well as to their automated or semi-automated generation. In particular, the combination of security modelling and test generation approaches is still a challenge in research and of high interest for industrial applications. MBST includes e.g. security functional testing, model-based fuzzing, risk- and threat-oriented testing, and the usage of security test patterns. This paper provides a survey on MBST techniques and the related models as well as samples of new methods and tools that are under development in the European ITEA2-project DIAMONDS.

  6. Carbon Dioxide and Water Vapor Concentrations, Co-spectra and Fluxes from Latest Standardized Automated CO2/H2O Flux Systems versus Established Analyzer Models

    Science.gov (United States)

    Burba, G. G.; Kathilankal, J. C.; Begashaw, I.; Franzen, D.; Welles, J.; McDermitt, D. K.

    2017-12-01

    Spatial and temporal flux data coverage have improved significantly in recent years, due to standardization, automation and management of data collection, and better handling of the generated data. With more stations and networks, larger data streams from each station, and smaller operating budgets, modern tools are required to effectively and efficiently handle the entire process.These tools should produce standardized verifiable datasets, and provide a way to cross-share the standardized data with external collaborators to leverage available funding, and promote data analyses and publications. In 2015, new open-path and enclosed flux measurement systems1 were developed, based on established gas analyzer models2,3, with the goal of improving stability in the presence of contamination, refining temperature control and compensation, and providing more accurate gas concentration measurements. In 2017, the new open-path system was further refined to simplify hardware configuration, and to reduce power consumption and cost. Additionally, all new systems incorporate complete automated on-site flux calculations using EddyPro® Software4 run by a weatherized remotely-accessible microcomputer to provide standardized traceable data sets for fluxes and supporting variables. This presentation will describe details and results from the field tests of the new flux systems, in comparison to older models and reference instruments. References:1 Burba G., W. Miller, I. Begashaw, G. Fratini, F. Griessbaum, J. Kathilankal, L. Xu, D. Franz, E. Joseph, E. Larmanou, S. Miller, D. Papale, S. Sabbatini, T. Sachs, R. Sakai, D. McDermitt, 2017. Comparison of CO2 Concentrations, Co-spectra and Flux Measurements between Latest Standardized Automated CO2/H2O Flux Systems and Older Gas Analysers. 10th ICDC Conference, Switzerland: 21-25/08 2 Metzger, S., G. Burba, S. Burns, P. Blanken, J. Li, H. Luo, R. Zulueta, 2016. Optimization of an enclosed gas analyzer sampling system for measuring eddy

  7. Measurement and modeling of cold 13CH4 spectra from 2.1 to 2.7 µm

    Science.gov (United States)

    Brown, Linda R.; Sung, Keeyoon; Crawford, Timothy J.; Nikitin, Andrei V.; Tashkun, Sergeri A.; Rey, Michael; Tyuterev, Vladimir G.; Smith, Mary Ann H.; Mantz, Arlan

    2015-11-01

    A new study of 13CH4 line intensities and positions in the Octad region between 3600 and 4800 cm-1 will be reported. Nine spectra were recorded with two Fourier transform spectrometers (the McMath-Pierce FTS at Kitt Peak Observatory and the Bruker 125 HR FTS at the Jet Propulsion Laboratory) using 13C-enriched samples at temperatures from 299 K to 80 K. Line positions and intensities were retrieved by non-linear least squares curve-fitting procedures and analyzed using the effective Hamiltonian and the effective Dipole moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. Quantum assignments were found for all the 24 sub-vibrational states of the Octad (some as high as J=10). Over 4750 experimental line positions and 3300 line intensities were fitted with RMS standard deviations of 0.004 cm-1 and 6.9%, respectively. A new linelist of over 9600 measured positions and intensities from 3607 to 4735 cm-1 was produced, with known quantum assignments given for 45% of the features.a A manuscript and database has been submitted to J. Quant. Spectrosc. Radiat. Transfer.a Part of the research described in this paper was performed at the Jet Propulsion Laboratory, California Institute of Technology, NASA Langley Research Center, and Connecticut College, under contracts and cooperative agreements with the National Aeronautics and Space Administration. The support of the Groupement de Recherche International SAMIA between CNRS (France) and RFBR (Russia) is acknowledged.

  8. Measurement and Modeling of Cold 13CH_4 Spectra from 2.1 to 2.7 μm

    Science.gov (United States)

    Brown, Linda; Sung, Keeyoon; Crawford, Timothy J.; Nikitin, Andrei V.; Tashkun, Sergey; Rey, Michael; Tyuterev, Vladimir; Smith, Mary Ann H.; Mantz, Arlan

    2015-06-01

    A new study of 13CH_4line positions and intensities in the Octad region between 3600 and 4800 wn will be reported. Nine spectra were recorded with two Fourier transform spectrometers (the McMath-Pierce FTS at Kitt Peak Observatory and the Bruker 125 HR FTS at the Jet Propulsion Laboratory) using 13C-enriched samples at temperatures from 299 K to 80 K. Line positions and intensities were retrieved by non-linear least squares curve-fitting procedures and analyzed using the effective Hamiltonian and the effective Dipole moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. Quantum assignments were found for all the 24 sub-vibrational states of the Octad (some as high as J=10). Over 4750 experimental line positions and 3300 line intensities were fitted with RMS standard deviations of 0.004 wn and 6.9%, respectively. A new linelist of over 9600 measured positions and intensities from 3607 to 4735 wn was produced, with known quantum assignments given for 45% of the features.a a Part of the research described in this paper was performed at the Jet Propulsion Laboratory, California Institute of Technology, NASA Langley Research Center, and Connecticut College, under contracts and cooperative agreements with the National Aeronautics and Space Administration. The support of the Groupement de Recherche International SAMIA between CNRS (France) and RFBR (Russia) is acknowledged.

  9. Periodic mean-field solutions and the spectra of discrete bosonic fields: Trace formula for Bose-Hubbard models

    Science.gov (United States)

    Engl, Thomas; Urbina, Juan Diego; Richter, Klaus

    2015-12-01

    We consider the many-body spectra of interacting bosonic quantum fields on a lattice in the semiclassical limit of large particle number N . We show that the many-body density of states can be expressed as a coherent sum over oscillating long-wavelength contributions given by periodic, nonperturbative solutions of the, typically nonlinear, wave equation of the classical (mean-field) limit. To this end, we construct the semiclassical approximation for both the smooth and oscillatory parts of the many-body density of states in terms of a trace formula starting from the exact path integral form of the propagator between many-body quadrature states. We therefore avoid the use of a complexified classical limit characteristic of the coherent state representation. While quantum effects such as vacuum fluctuations and gauge invariance are exactly accounted for, our semiclassical approach captures quantum interference and therefore is valid well beyond the Ehrenfest time where naive quantum-classical correspondence breaks down. Remarkably, due to a special feature of harmonic systems with incommensurable frequencies, our formulas are generically valid also in the free-field case of noninteracting bosons.

  10. Effect of anthocyanins, carotenoids, and flavonols on chlorophyll fluorescence excitation spectra in apple fruit: signature analysis, assessment, modelling, and relevance to photoprotection.

    Science.gov (United States)

    Merzlyak, Mark N; Melø, Thor Bernt; Naqvi, K Razi

    2008-01-01

    Whole apple fruit (Malus domestica Borkh.) widely differing in pigment content and composition has been examined by recording its chlorophyll fluorescence excitation and diffuse reflection spectra in the visible and near UV regions. Spectral bands sensitive to the pigment concentration have been identified, and linear models for non-destructive assessment of anthocyanins, carotenoids, and flavonols via chlorophyll fluorescence measurements are put forward. The adaptation of apple fruit to high light stress involves accumulation of these protective pigments, which absorb solar radiation in broad spectral ranges extending from UV to the green and, in anthocyanin-containing cultivars, to the red regions of the spectrum. In ripening apples the protective effect in the blue region could be attributed to extrathylakoid carotenoids. A simple model, which allows the simulation of chlorophyll fluorescence excitation spectra in the visible range and a quantitative evaluation of competitive absorption by anthocyanins, carotenoids, and flavonols, is described. Evidence is presented to support the view that anthocyanins, carotenoids, and flavonols play, in fruit with low-to-moderate pigment content, the role of internal traps (insofar as they compete with chlorophylls for the absorption of incident light in specific spectral bands), affecting thereby the shape of the chlorophyll fluorescence excitation spectrum.

  11. Monte Carlo study of the influence of energy spectra, mesh size, high Z element on dose and PVDR based on 1-D and 3-D heterogeneous mouse head phantom for Microbeam Radiation Therapy.

    Science.gov (United States)

    Lin, Hui; Jing, Jia; Xu, Liangfeng; Mao, Xiaoli

    2017-12-01

    To evaluate the influence of energy spectra, mesh sizes, high Z element on dose and PVDR in Microbeam Radiation Therapy (MRT) based on 1-D analogy-mouse-head-model (1-D MHM) and 3-D voxel-mouse-head-phantom (3-D VMHP) by Monte Carlo simulation. A Microbeam-Array-Source-Model was implemented into EGSnrc/DOSXYZnrc. The microbeam size is assumed to be 25μm, 50μm or 75μm in thickness and fixed 1mm in height with 200μmc-t-c. The influence of the energy spectra of ID17@ESRF and BMIT@CLS were investigated. The mesh size was optimized. PVDR in 1-D MHM and 3-D VMHP was compared with the homogeneous water phantom. The arc influence of 3-D VMHP filled with water (3-D VMHWP) was compared with the rectangle phantom. PVDR of the lower BMIT@CLS spectrum is 2.4times that of ID17@ESRF for lower valley dose. The optimized mesh is 5µm for 25µm, and 10µm for 50µm and 75µm microbeams with 200µmc-t-c. A 500μm skull layer could make PVDR difference up to 62.5% for 1-D MHM. However this influence is limited (influence is limited for the more depth (influence of 3-D heterogeneous media. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  12. CROWDSOURCING BASED 3D MODELING

    Directory of Open Access Journals (Sweden)

    A. Somogyi

    2016-06-01

    Full Text Available Web-based photo albums that support organizing and viewing the users’ images are widely used. These services provide a convenient solution for storing, editing and sharing images. In many cases, the users attach geotags to the images in order to enable using them e.g. in location based applications on social networks. Our paper discusses a procedure that collects open access images from a site frequently visited by tourists. Geotagged pictures showing the image of a sight or tourist attraction are selected and processed in photogrammetric processing software that produces the 3D model of the captured object. For the particular investigation we selected three attractions in Budapest. To assess the geometrical accuracy, we used laser scanner and DSLR as well as smart phone photography to derive reference values to enable verifying the spatial model obtained from the web-album images. The investigation shows how detailed and accurate models could be derived applying photogrammetric processing software, simply by using images of the community, without visiting the site.

  13. Model and parametric uncertainty in source-based kinematic models of earthquake ground motion

    Science.gov (United States)

    Hartzell, Stephen; Frankel, Arthur; Liu, Pengcheng; Zeng, Yuehua; Rahman, Shariftur

    2011-01-01

    Four independent ground-motion simulation codes are used to model the strong ground motion for three earthquakes: 1994 Mw 6.7 Northridge, 1989 Mw 6.9 Loma Prieta, and 1999 Mw 7.5 Izmit. These 12 sets of synthetics are used to make estimates of the variability in ground-motion predictions. In addition, ground-motion predictions over a grid of sites are used to estimate parametric uncertainty for changes in rupture velocity. We find that the combined model uncertainty and random variability of the simulations is in the same range as the variability of regional empirical ground-motion data sets. The majority of the standard deviations lie between 0.5 and 0.7 natural-log units for response spectra and 0.5 and 0.8 for Fourier spectra. The estimate of model epistemic uncertainty, based on the different model predictions, lies between 0.2 and 0.4, which is about one-half of the estimates for the standard deviation of the combined model uncertainty and random variability. Parametric uncertainty, based on variation of just the average rupture velocity, is shown to be consistent in amplitude with previous estimates, showing percentage changes in ground motion from 50% to 300% when rupture velocity changes from 2.5 to 2.9 km/s. In addition, there is some evidence that mean biases can be reduced by averaging ground-motion estimates from different methods.

  14. Theoretical luminescence spectra in p-type quantum wells and superlattices based on InGaAsN

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Thiago Freire de; Rodrigues, Sara Cristina Pinto [Universidade Federal Rural de Pernambuco (UFRPE), Recife, PE (Brazil). Dept. de Fisica; Silva Junior, Eronides Felisberto da [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Fisica; Sipahi, Guilherme Matos [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica; Scolfaro, Luisa Maria Ribeiro [Texas State University, San Marcos, TX (United States), Dept. of Physics

    2012-07-01

    Full text: In the past few years, the dilute nitride system, InGaAsN, is proposed as a good candidate for several device applications. InGaAsN is considered a promising material for laser devices working at 1:3 or 1:5{mu}m and high-efficiency multijunction solar cells. Incorporation of In and N into GaAs result in a strong redshift of the emission wavelength. Besides, the strain can be minimized since the opposite effect of In and N on the lattice constant enables lattice matching of InGaAsN on GaAs. However, despite their great potential for applications, the understanding of their physical properties is rather incomplete. In particular, the dominant mechanisms of light emission in these alloys and their dependence on the nitrogen composition are not well established. Such information is crucial not only for a better understanding of the optical properties of the nitrogen containing III-V alloys, but also for a better technological control of alloy formation and optimization light emission efficiency. Another point concerns to investigation in p-type doping in InGaAsN. This is of great importance since, for example, can improve the transport in HBT (Heterojunction Bipolar Transistors) devices. In this work we report on theoretical luminescence spectra calculations for p-doped GaAs/InGaAsN quantum wells and superlattices. The calculations are performed within the k-vector.p-vector method by solving the full 8 x 8 Kane Hamiltonian, generalized to treat different materials. Strain effects due the lattice mismatch between InGaAsN and GaAs are taken into account. By varying the acceptor concentration we analyze the effect of exchange-correlation, which plays an important role in profile potential and electronic transition. These results can explain several important aspects about optical properties in these systems. (author)

  15. Local moments and electronic correlations in Fe-based Heusler alloys: Kα x-ray emission spectra measurements

    Energy Technology Data Exchange (ETDEWEB)

    Svyazhin, Artem, E-mail: svyazhin@imp.uran.ru [M.N. Mikheev Institute of Metal Physics, Russian Academy of Sciences – Ural Division, 620990 Yekaterinburg (Russian Federation); Kurmaev, Ernst; Shreder, Elena; Shamin, Sergey [M.N. Mikheev Institute of Metal Physics, Russian Academy of Sciences – Ural Division, 620990 Yekaterinburg (Russian Federation); Sahle, Christoph J. [ESRF – The European Synchrotron, CS40220, 38043 Grenoble Cedex 9 (France)

    2016-09-15

    Heusler alloys are a property-rich class of materials, intensively investigated today from both theoretical and real-world application points of view. In this paper, we attempt to shed light on the role of electronic correlations in the Fe{sub 2}MeAl group (where Me represents all 3d elements from Ti to Ni) of Heusler alloys. For this purpose, we have investigated the local moments of iron by means of the x-ray emission spectroscopy technique. To obtain numerical values of local moments, the Kα-FWHM method has been employed for the first time. In every compound of the group, the presence of a local moment on the Fe atom was detected. As has been revealed, the values of these moments are temperature-independent, pointing to an insufficiency of a pure itinerant approach to magnetism in these alloys. We also comprehensively compare the usage of Kβ main lines and Kα spectra as tools for the probing of local moments and point out the significant advantages of the latter. - Highlights: • Local spin moments of iron in Fe{sub 2}MeAl (Me = Ti … Ni) Heusler alloys were investigated by means of x-ray emission spectroscopy. • Independence of the local moments from temperature confirms their localized nature. • A local moment value of iron in Fe{sub 2}MeAl raises with the atomic number of element Me. • The applicability of the Kα x-ray emission line for extracting local moment values of 3d elements was established.

  16. Local moments and electronic correlations in Fe-based Heusler alloys: Kα x-ray emission spectra measurements

    International Nuclear Information System (INIS)

    Svyazhin, Artem; Kurmaev, Ernst; Shreder, Elena; Shamin, Sergey; Sahle, Christoph J.

    2016-01-01

    Heusler alloys are a property-rich class of materials, intensively investigated today from both theoretical and real-world application points of view. In this paper, we attempt to shed light on the role of electronic correlations in the Fe 2 MeAl group (where Me represents all 3d elements from Ti to Ni) of Heusler alloys. For this purpose, we have investigated the local moments of iron by means of the x-ray emission spectroscopy technique. To obtain numerical values of local moments, the Kα-FWHM method has been employed for the first time. In every compound of the group, the presence of a local moment on the Fe atom was detected. As has been revealed, the values of these moments are temperature-independent, pointing to an insufficiency of a pure itinerant approach to magnetism in these alloys. We also comprehensively compare the usage of Kβ main lines and Kα spectra as tools for the probing of local moments and point out the significant advantages of the latter. - Highlights: • Local spin moments of iron in Fe 2 MeAl (Me = Ti … Ni) Heusler alloys were investigated by means of x-ray emission spectroscopy. • Independence of the local moments from temperature confirms their localized nature. • A local moment value of iron in Fe 2 MeAl raises with the atomic number of element Me. • The applicability of the Kα x-ray emission line for extracting local moment values of 3d elements was established.

  17. An analysis of the uncertainty in temperature and density estimates from fitting model spectra to data. 1998 summer research program for high school juniors at the University of Rochester's Laboratory for Laser Energetics. Student research reports

    International Nuclear Information System (INIS)

    Schubmehl, M.

    1999-03-01

    Temperature and density histories of direct-drive laser fusion implosions are important to an understanding of the reaction's progress. Such measurements also document phenomena such as preheating of the core and improper compression that can interfere with the thermonuclear reaction. Model x-ray spectra from the non-LTE (local thermodynamic equilibrium) radiation transport post-processor for LILAC have recently been fitted to OMEGA data. The spectrum fitting code reads in a grid of model spectra and uses an iterative weighted least-squares algorithm to perform a fit to experimental data, based on user-input parameter estimates. The purpose of this research was to upgrade the fitting code to compute formal uncertainties on fitted quantities, and to provide temperature and density estimates with error bars. A standard error-analysis process was modified to compute these formal uncertainties from information about the random measurement error in the data. Preliminary tests of the code indicate that the variances it returns are both reasonable and useful

  18. DFT study on the influence of meso-phenyl substitution on the geometric, electronic structure and vibrational spectra of free base porphyrin

    International Nuclear Information System (INIS)

    Zhang Yinghui; Ruan Wenjuan; Li Zhiyun; Wu Yang; Zheng Jianyu

    2005-01-01

    The influence of meso-phenyl substitution on the geometric, electronic structure and vibrational spectra of free base porphyrin were studied by DFT calculation and experimental observation on a series of meso-phenylporphyrins: 5-monophenylporphine (H 2 MPP), 5,15-diphenyporphine (H 2 D O PP), 5,10-diphenyl porphine (H 2 D A PP), 5,10,15-triphenylporphine (H 2 TrPP), and 5,10,15,20-tetraphenylporphine (H 2 TPP). Theoretical calculation indicates that meso-phenyl substitution brings about significant in-plane distortion to porphyrin ring, whereas the resulted out-of-plane distortion is negligible. Thus, the observed redshift of electronic absorption peaks (both B and Q bands) upon increasing meso-phenyl substitution, which is also indicated by theoretical calculation, was attributed to in-plane nuclear reorganization (IPNR) induced by phenyl-substitution rather than nonplanarity mechanism, though the contribution of the latter could not be excluded completely. The vibrational spectra analysis (both Raman and IR spectra) indicates that meso-phenyl substitution results in different evolution for different vibrational modes of porphyrin ring. For example, both experiment and calculation shows the great downshift of ν 10 and ν 28 modes and the upshift of some other structure-sensitive bands (for instance ν 2 , ν 6 , ν 15 , and ν 8 modes) in different extent. This evolution differs from the downshift of structure-sensitive bands (for instance ν 2 and ν 3 mode) caused by nonplanarity mechanism, and was also attributed to IPNR mechanism rather than nonplanarity mechanism. Further comparison indicates that calculation predicted shift of vibrational frequencies are consistent well with experimental observation, which indicates that DFT calculation at B3LYP/6-31G(d) level give convincible prediction on substitution-resulted frequency evolution of porphyrin

  19. Inverse modelling of Köhler theory – Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species

    Directory of Open Access Journals (Sweden)

    S. Lowe

    2016-09-01

    Full Text Available In this study a novel framework for inverse modelling of cloud condensation nuclei (CCN spectra is developed using Köhler theory. The framework is established by using model-generated synthetic measurements as calibration data for a parametric sensitivity analysis. Assessment of the relative importance of aerosol physicochemical parameters, while accounting for bulk–surface partitioning of surface-active organic species, is carried out over a range of atmospherically relevant supersaturations. By introducing an objective function that provides a scalar metric for diagnosing the deviation of modelled CCN concentrations from synthetic observations, objective function response surfaces are presented as a function of model input parameters. Crucially, for the chosen calibration data, aerosol–CCN spectrum closure is confirmed as a well-posed inverse modelling exercise for a subset of the parameters explored herein. The response surface analysis indicates that the appointment of appropriate calibration data is particularly important. To perform an inverse aerosol–CCN closure analysis and constrain parametric uncertainties, it is shown that a high-resolution CCN spectrum definition of the calibration data is required where single-valued definitions may be expected to fail. Using Köhler theory to model CCN concentrations requires knowledge of many physicochemical parameters, some of which are difficult to measure in situ on the scale of interest and introduce a considerable amount of parametric uncertainty to model predictions. For all partitioning schemes and environments modelled, model output showed significant sensitivity to perturbations in aerosol log-normal parameters describing the accumulation mode, surface tension, organic : inorganic mass ratio, insoluble fraction, and solution ideality. Many response surfaces pertaining to these parameters contain well-defined minima and are therefore good candidates for calibration using a Monte

  20. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    leaving students. It is a probabilistic model. In the next part of this article, two more models - 'input/output model' used for production systems or economic studies and a. 'discrete event simulation model' are introduced. Aircraft Performance Model.

  1. Line-Shape Code Comparison through Modeling and Fitting of Experimental Spectra of the C ii 723-nm Line Emitted by the Ablation Cloud of a Carbon Pellet

    Directory of Open Access Journals (Sweden)

    Mohammed Koubiti

    2014-07-01

    Full Text Available Various codes of line-shape modeling are compared to each other through the profile of the C ii 723-nm line for typical plasma conditions encountered in the ablation clouds of carbon pellets, injected in magnetic fusion devices. Calculations were performed for a single electron density of 1017 cm−3 and two plasma temperatures (T = 2 and 4 eV. Ion and electron temperatures were assumed to be equal (Te = Ti = T. The magnetic field, B, was set equal to either to zero or 4 T. Comparisons between the line-shape modeling codes and two experimental spectra of the C ii 723-nm line, measured perpendicularly to the B-field in the Large Helical Device (LHD using linear polarizers, are also discussed.

  2. Splitting rules for spectra of two-dimensional Fibonacci quasilattices

    Science.gov (United States)

    Yang, Xiangbo; Liu, Youyan

    1997-10-01

    In the framework of the single-electron tight-binding on-site model, after establishing the method of constructing a class of two-dimensional Fibonacci quasilattices, we have studied the rules of energy spectra splitting for these quasilattices by means of a decomposition-decimation method based on the renormalization-group technique. Under the first approximation, the analytic results show that there exist only six kinds of clusters and the electronic energy bands split as type Y and consist of nine subbands. Instead of the on-site model, the transfer model should be used for the higher hierarchy of the spectra, the electronic energy spectra split as type F. The analytic results are confirmed by numerical simulations.

  3. The influence of visible light and inorganic pigments on fluorescence excitation emission spectra of egg-, casein- and collagen-based painting media

    Science.gov (United States)

    Nevin, A.; Anglos, D.; Cather, S.; Burnstock, A.

    2008-07-01

    Spectrofluorimetric analysis of proteinaceous binding media is particularly promising because proteins employed in paintings are often fluorescent and media from different sources have significantly different fluorescence spectral profiles. Protein-based binding media derived from eggs, milk and animal tissue have been used for painting and for conservation, but their analysis using non-destructive techniques is complicated by interferences with pigments, their degradation and their low concentration. Changes in the fluorescence excitation emission spectra of films of binding media following artificial ageing to an equivalent of 50 and 100 years of museum lighting include the reduction of bands ascribed to tyrosine, tryptophan and Maillard reaction products and an increase in fluorescent photodegradation. Fluorescence of naturally aged paint is dependent on the nature of the pigment present and, with egg-based media, in comparison with un-pigmented films, emissions ascribed to amino acids are more pronounced.

  4. Transverse momentum spectra of the produced hadrons at SPS ...

    Indian Academy of Sciences (India)

    Abstract. 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 temper- ature in nucleus–nucleus ...

  5. 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 ...

  6. Prediction of pork quality attributes from near infrared reflectance spectra

    NARCIS (Netherlands)

    Geesink, G.H.; Schreutelkamp, F.H.; Frankhuizen, R.; Vedder, H.W.; Faber, N.M.; Kranen, R.W.; Gerritzen, M.A.

    2003-01-01

    Near infrared spectroscopy (NIRS) is one of the most promising techniques for large-scale meat quality evaluation. We investigated the potential of NIRS-based models to predict drip loss and shear force of pork samples. Near infrared reflectance spectra (1000¿2500 nm), water-holding capacity, shear

  7. 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.

  8. Search for physics beyond the standard model in dilepton mass spectra in proton-proton collisions at $\\sqrt{s}$ = 8 TeV

    CERN Document Server

    Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Fabjan, Christian; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Taurok, Anton; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Monika; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Luyckx, Sten; Ochesanu, Silvia; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Daci, Nadir; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Maes, Michael; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Villella, Ilaria; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Dobur, Didar; Favart, Laurent; Gay, Arnaud; Grebenyuk, Anastasia; Léonard, Alexandre; Mohammadi, Abdollah; Perniè, Luca; Reis, Thomas; Seva, Tomislav; Thomas, Laurent; Vander Velde, Catherine; Vanlaer, Pascal; Wang, Jian; Zenoni, Florian; Adler, Volker; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Costantini, Silvia; Crucy, Shannon; Dildick, Sven; Fagot, Alexis; Garcia, Guillaume; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Strobbe, Nadja; Thyssen, Filip; Tytgat, Michael; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bruno, Giacomo; Castello, Roberto; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Du Pree, Tristan; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Nuttens, Claude; Pagano, Davide; Perrini, Lucia; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Vizan Garcia, Jesus Manuel; Beliy, Nikita; Caebergs, Thierry; Daubie, Evelyne; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Dos Reis Martins, Thiago; Mora Herrera, Clemencia; Pol, Maria Elena; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Malbouisson, Helena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santaolalla, Javier; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Bernardes, Cesar Augusto; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Aleksandrov, Aleksandar; Genchev, Vladimir; Iaydjiev, Plamen; Marinov, Andrey; Piperov, Stefan; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Hadjiiska, Roumyana; Kozhuharov, Venelin; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Du, Ran; Jiang, Chun-Hua; Plestina, Roko; Romeo, Francesco; Tao, Junquan; Wang, Zheng; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Zou, Wei; Avila, Carlos; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Polic, Dunja; Puljak, Ivica; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Mekterovic, Darko; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; Assran, Yasser; Elgammal, Sherif; Mahmoud, Mohammed; Radi, Amr; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Eerola, Paula; Fedi, Giacomo; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Kortelainen, Matti J; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Charlot, Claude; Dahms, Torsten; Dalchenko, Mykhailo; Dobrzynski, Ludwik; Filipovic, Nicolas; Florent, Alice; Granier de Cassagnac, Raphael; Mastrolorenzo, Luca; Miné, Philippe; Mironov, Camelia; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Paganini, Pascal; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Veelken, Christian; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Boudoul, Gaelle; Bouvier, Elvire; Brochet, Sébastien; Carrillo Montoya, Camilo Andres; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Tsamalaidze, Zviad; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Pook, Tobias; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Heister, Arno; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Horton, Dean; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Novgorodova, Olga; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Kuznetsova, Ekaterina; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Barbone, Lucia; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Selvaggi, Giovanna; Sharma, Archana; Silvestris, Lucia; Venditti, Rosamaria; Zito, Giuseppe; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Robutti, Enrico; Tosi, Silvano; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Bisello, Dario; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Dosselli, Umberto; Galanti, Mario; Gasparini, Fabrizio; Gasparini, Ugo; Giubilato, Piero; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Zotto, Pierluigi; Zucchetta, Alberto; Zumerle, Gianni; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Grassi, Marco; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Ortona, Giacomo; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Kim, Jae Yool; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Seo, Hyunkwan; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Casimiro Linares, Edgar; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khalid, Shoaib; Khan, Wajid Ali; Khurshid, Taimoor; Shah, Mehar Ali; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Wolszczak, Weronika; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Kozlov, Guennady; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Savina, Maria; Shmatov, Sergey; Shulha, Siarhei; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Bunichev, Viacheslav; Dubinin, Mikhail; Dudko, Lev; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Perfilov, Maxim; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Graziano, Alberto; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Bernet, Colin; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Musella, Pasquale; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; Nägeli, Christoph; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pauss, Felicitas; Peruzzi, Marco; Quittnat, Milena; Rebane, Liis; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Theofilatos, Konstantinos; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Millan Mejias, Barbara; Ngadiuba, Jennifer; Robmann, Peter; Ronga, Frederic Jean; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Kao, Kai-Yi; Lei, Yeong-Jyi; Liu, Yueh-Feng; Lu, Rong-Shyang; Majumder, Devdatta; Petrakou, Eleni; Tzeng, Yeng-Ming; Wilken, Rachel; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Gamsizkan, Halil; Karapinar, Guler; Ocalan, Kadir; Sekmen, Sezen; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Gülmez, Erhan; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Cankocak, Kerem; Vardarli, Fuat Ilkehan; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Senkin, Sergey; Smith, Vincent J; Williams, Thomas; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Womersley, William John; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Burton, Darren; Colling, David; Cripps, Nicholas; Cutajar, Michael; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Dunne, Patrick; Ferguson, William; Fulcher, Jonathan; Futyan, David; Gilbert, Andrew; Hall, Geoffrey; Iles, Gregory; Jarvis, Martyn; Karapostoli, Georgia; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mathias, Bryn; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Raymond, David Mark; Rogerson, Samuel; Rose, Andrew; Seez, Christopher; Sharp, Peter; Tapper, Alexander; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Martin, William; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Scarborough, Tara; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Lawson, Philip; Richardson, Clint; Rohlf, James; St John, Jason; Sulak, Lawrence; Alimena, Juliette; Berry, Edmund; Bhattacharya, Saptaparna; Christopher, Grant; Cutts, David; Demiragli, Zeynep; Dhingra, Nitish; Ferapontov, Alexey; Garabedian, Alex; Heintz, Ulrich; Kukartsev, Gennadiy; Laird, Edward; Landsberg, Greg; Luk, Michael; Narain, Meenakshi; Segala, Michael; Sinthuprasith, Tutanon; Speer, Thomas; Swanson, Joshua; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Ko, Winston; Lander, Richard; Miceli, Tia; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Searle, Matthew; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Rakness, Gregory; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova Rikova, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Nguyen, Harold; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Sumowidagdo, Suharyo; Wimpenny, Stephen; Andrews, Warren; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Evans, David; Holzner, André; Kelley, Ryan; Klein, Daniel; Lebourgeois, Matthew; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Palmer, Christopher; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Sudano, Elizabeth; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; Danielson, Thomas; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Incandela, Joe; Justus, Christopher; Mccoll, Nickolas; Richman, Jeffrey; Stuart, David; To, Wing; West, Christopher; Yoo, Jaehyeok; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Rogan, Christopher; Spiropulu, Maria; Timciuc, Vladlen; Vlimant, Jean-Roch; Wilkinson, Richard; Xie, Si; Zhu, Ren-Yuan; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Iiyama, Yutaro; Paulini, Manfred; Russ, James; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Luiggi Lopez, Eduardo; Nauenberg, Uriel; Smith, James; Stenson, Kevin; Ulmer, Keith; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Ryd, Anders; Salvati, Emmanuele; Skinnari, Louise; Sun, Werner; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Winstrom, Lucas; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gao, Yanyan; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hooberman, Benjamin; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Kaadze, Ketino; Klima, Boaz; Kreis, Benjamin; Kwan, Simon; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mishra, Kalanand; Mrenna, Stephen; Musienko, Yuri; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Prokofyev, Oleg; Sexton-Kennedy, Elizabeth; Sharma, Seema; Soha, Aron; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vidal, Richard; Whitbeck, Andrew; Whitmore, Juliana; Yang, Fan; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Carver, Matthew; Cheng, Tongguang; Curry, David; Das, Souvik; De Gruttola, Michele; Di Giovanni, Gian Piero; Field, Richard D; Fisher, Matthew; Furic, Ivan-Kresimir; Hugon, Justin; Konigsberg, Jacobo; Korytov, Andrey; Kypreos, Theodore; Low, Jia Fu; Matchev, Konstantin; Milenovic, Predrag; Mitselmakher, Guenakh; Muniz, Lana; Rinkevicius, Aurelijus; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Yelton, John; Zakaria, Mohammed; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Hohlmann, Marcus; Kalakhety, Himali; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Bazterra, Victor Eduardo; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Khalatyan, Samvel; Kurt, Pelin; Moon, Dong Ho; O'Brien, Christine; Silkworth, Christopher; Turner, Paul; Varelas, Nikos; Albayrak, Elif Asli; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Duru, Firdevs; Haytmyradov, Maksat; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Rahmat, Rahmat; Sen, Sercan; Tan, Ping; Tiras, Emrah; Wetzel, James; Yetkin, Taylan; Yi, Kai; Barnett, Bruce Arnold; Blumenfeld, Barry; Bolognesi, Sara; Fehling, David; Gritsan, Andrei; Maksimovic, Petar; Martin, Christopher; Swartz, Morris; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Bruner, Christopher; Kenny III, Raymond Patrick; Malek, Magdalena; Murray, Michael; Noonan, Daniel; Sanders, Stephen; Sekaric, Jadranka; Stringer, Robert; Wang, Quan; Wood, Jeffrey Scott; Chakaberia, Irakli; Ivanov, Andrew; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Saini, Lovedeep Kaur; Shrestha, Shruti; Skhirtladze, Nikoloz; Svintradze, Irakli; Gronberg, Jeffrey; Lange, David; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Gomez, Jaime; Hadley, Nicholas John; Kellogg, Richard G; Kolberg, Ted; Lu, Ying; Marionneau, Matthieu; Mignerey, Alice; Pedro, Kevin; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Bauer, Gerry; Busza, Wit; Cali, Ivan Amos; Chan, Matthew; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Klute, Markus; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Ma, Teng; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Stephans, George; Stöckli, Fabian; Sumorok, Konstanty; Velicanu, Dragos; Veverka, Jan; Wyslouch, Bolek; Yang, Mingming; Zanetti, Marco; Zhukova, Victoria; Dahmes, Bryan; Gude, Alexander; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Mans, Jeremy; Pastika, Nathaniel; Rusack, Roger; Singovsky, Alexander; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Gonzalez Suarez, Rebeca; Keller, Jason; Knowlton, Dan; Kravchenko, Ilya; Lazo-Flores, Jose; Malik, Sudhir; Meier, Frank; Snow, Gregory R; Zvada, Marian; Dolen, James; Godshalk, Andrew; Iashvili, Ia; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Haley, Joseph; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Hahn, Kristan Allan; Kubik, Andrew; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Velasco, Mayda; Won, Steven; Brinkerhoff, Andrew; Chan, Kwok Ming; Drozdetskiy, Alexey; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Luo, Wuming; Lynch, Sean; Marinelli, Nancy; Pearson, Tessa; Planer, Michael; Ruchti, Randy; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hart, Andrew; Hill, Christopher; Hughes, Richard; Kotov, Khristian; Ling, Ta-Yung; Puigh, Darren; Rodenburg, Marissa; Smith, Geoffrey; Winer, Brian L; Wolfe, Homer; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hebda, Philip; Hunt, Adam; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Piroué, Pierre; Quan, Xiaohang; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Brownson, Eric; Mendez, Hector; Ramirez Vargas, Juan Eduardo; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; De Mattia, Marco; Gutay, Laszlo; Hu, Zhen; Jha, Manoj; Jones, Matthew; Jung, Kurt; Kress, Matthew; Leonardo, Nuno; Lopes Pegna, David; Maroussov, Vassili; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Yoo, Hwi Dong; Zablocki, Jakub; Zheng, Yu; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Ecklund, Karl Matthew; Geurts, Frank JM; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Zabel, James; Betchart, Burton; Bodek, Arie; Covarelli, Roberto; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Garcia-Bellido, Aran; Goldenzweig, Pablo; Han, Jiyeon; Harel, Amnon; Khukhunaishvili, Aleko; Petrillo, Gianluca; Vishnevskiy, Dmitry; Ciesielski, Robert; Demortier, Luc; Goulianos, Konstantin; Lungu, Gheorghe; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Kaplan, Steven; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Salur, Sevil; Schnetzer, Steve; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Krutelyov, Vyacheslav; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Rose, Anthony; Safonov, Alexei; Sakuma, Tai; Suarez, Indara; Tatarinov, Aysen; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kovitanggoon, Kittikul; Kunori, Shuichi; Lee, Sung Won; Libeiro, Terence; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Sharma, Monika; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Wood, John; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Friis, Evan; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Lazaridis, Christos; Levine, Aaron; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ross, Ian; Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Vuosalo, Carl; Woods, Nathaniel

    2015-04-07

    Dimuon and dielectron mass spectra, obtained from data resulting from proton-proton collisions at 8 TeV and recorded by the CMS experiment, are used to search for both narrow resonances and broad deviations from standard model predictions. The data correspond to an integrated luminosity of 20.6 (19.7) fb$^{-1}$ for the dimuon (dielectron) channel. No evidence for non-standard-model physics is observed and 95% confidence level limits are set on parameters from a number of new physics models. The narrow resonance analyses exclude a Sequential Standard Model $\\mathrm{Z'_{SSM}}$ resonance lighter than 2.90 TeV, a superstring-inspired $\\mathrm{Z'_{\\psi}}$ lighter than 2.57 TeV and Randall--Sundrum Kaluza--Klein gravitons with masses below 2.73, 2.35, and 1.27 TeV for couplings of 0.10, 0.05, and 0.01, respectively. A notable feature is that the limits have been calculated in a model-independent way to enable straightforward reinterpretation in any model predicting a resonance structure. The observed events are als...

  9. 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.

  10. 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.

  11. 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.

  12. Effect of Pressure Broadening on Emission and Transmission Spectra of H2O Modeled for sub-Neptune/super-Earth exoplanets: An Application to JWST

    Science.gov (United States)

    Gharib Nezhad, Ehsan; Line, Michael R.; Lyons, James R.

    2017-10-01

    Water is the most readily detected molecule over a diverse range of exoplanet properties (solar composition hot-Jupiters to high metallicity super-earths/neptunes). It is also one of the most important sources of opacity that govern radiative energy balance. It is well known that pressure/collisional broadening significantly influences the opacity of a given molecule. Laboratory spectroscopic studies have shown that the line-broadening (i.e. Doppler, Lorentzian) is influence by several factors including temperature, pressure, dipole moment of the broadeners (or bath gases), and the rotational quantum numbers. Since absorption cross-sections (or opacities) are central to both atmospheric modeling and observational research, there is a critical need to investigate the effect of pressure line-broadening on the absorption cross-sections and subsequent influence on observed transmission and emission spectra of transiting exoplanets. Typical data-model comparisons (either forward modeling or retrieval's) generally rely upon pre-computed grids of absorption cross-sections that assume trace molecules are broadened by a solar composition mixture (e.g., mainly H2 and He as a bath gas). However, as the metallicity of a planetary atmosphere increases, as anticipated for smaller planets in the sub-Neptune-Super Earth range, broadening due to other gases (e.g., N2, CO2, H2O, CH4, CO) can become significant and the H2-He broadening is no longer appropriate. In this work, we assess the influence of different background broadeners on the absorption cross-section of water, and subsequent influence on observed transmission/emission spectra. Initial results suggest that the choice of foreign broadener can result in up to a factor of ~5 increase in pressure broadened wings of the absorption cross sections, resulting in a factor of 1.6x reduction in the atmospheric spectral modulation. Such a difference will be detectible in the hi-resolution/SNR spectra anticipated with JWST, and will

  13. Leaf and stem economics spectra drive diversity of functional plant traits in a dynamic global vegetation model

    NARCIS (Netherlands)

    Sakschewski, B.; Bloh, von W.; Boit, A.; Rammig, A.; Kattge, J.; Poorter, L.; Peñualeas, J.; Thonicke, K.

    2015-01-01

    Functional diversity is critical for ecosystem dynamics, stability and productivity. However, dynamic global vegetation models (DGVMs) which are increasingly used to simulate ecosystem functions under global change, condense functional diversity to plant functional types (PFTs) with constant

  14. Stochastic models and spectra of interannual variability of mean annual sea surface temperature in the North Atlantic

    Science.gov (United States)

    Privalsky, V. E.

    1988-10-01

    Estimates of one- and two-variate autoregressive models of mean annual sea surface temperature (SST) in five Smed squares in the North Atlantic are obtained by analysing time series of SST, 1881-1970. Year-to-year variations of SST are shown to follow the AR model of order one with a regression parameter of 0.5 so that their generalized spectrum decreases monotonically and relatively fast with frequency while the limits of statistical predictability amount up to two years. Two-variate models of SST reveal frequency-dependent time lags up to three years and possess slightly better statistical predictability. A feedback in the system of warm and cold currents is found with a characteristic time scale of about six years, which plays an important role in the system's energy budget.

  15. Sensor-based interior modeling

    International Nuclear Information System (INIS)

    Herbert, M.; Hoffman, R.; Johnson, A.; Osborn, J.

    1995-01-01

    Robots and remote systems will play crucial roles in future decontamination and decommissioning (D ampersand D) of nuclear facilities. Many of these facilities, such as uranium enrichment plants, weapons assembly plants, research and production reactors, and fuel recycling facilities, are dormant; there is also an increasing number of commercial reactors whose useful lifetime is nearly over. To reduce worker exposure to radiation, occupational and other hazards associated with D ampersand D tasks, robots will execute much of the work agenda. Traditional teleoperated systems rely on human understanding (based on information gathered by remote viewing cameras) of the work environment to safely control the remote equipment. However, removing the operator from the work site substantially reduces his efficiency and effectiveness. To approach the productivity of a human worker, tasks will be performed telerobotically, in which many aspects of task execution are delegated to robot controllers and other software. This paper describes a system that semi-automatically builds a virtual world for remote D ampersand D operations by constructing 3-D models of a robot's work environment. Planar and quadric surface representations of objects typically found in nuclear facilities are generated from laser rangefinder data with a minimum of human interaction. The surface representations are then incorporated into a task space model that can be viewed and analyzed by the operator, accessed by motion planning and robot safeguarding algorithms, and ultimately used by the operator to instruct the robot at a level much higher than teleoperation

  16. Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

    Science.gov (United States)

    Dias Ledo, Rodrigo Maia; Leal, Luciano Almeida; de Brito Silva, Patrick Pascoal; da Cunha, Wiliam Ferreira; de Souza, Leonardo Evaristo; Almeida Fonseca, Antonio Luciano; Ceschin, Artemis Marti; da Silva Filho, Demétrio Antonio; Ribeiro Junior, Luiz Antonio

    2017-02-01

    The optical properties of polymer/solvent systems composed by the polymers P3HT and PolyeraActivInk N2200 under the present of chloroform as solvent are experimentally and theoretically investigated using UV-Vis spectroscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. The study is focused on obtaining the theoretical methodologies that properly describes the experimentally obtained absorption spectra of polymer-solvent complexes. In order to investigate the solvent influence, two different approaches are taken into account: the solvation shell method (SSM) and the polarizable continuum model (PCM). Our findings shown that SSM simulations, which combine MD and DFT calculations, are in good agreement with the experimental data. Moreover, it is obtained that simulations in the framework of PCM do not provide a fair description of the real system. Importantly, these results may pave the way for better descriptions of some optoelectronic properties of interest in polymer/solvent systems. Graphical Abstract ᅟ.

  17. Comparison of additional boundary conditions based on thermoreflectance spectra of the Asub(n=1)-exciton in CdS crystals at oblique incidence

    International Nuclear Information System (INIS)

    Stoessel, W.; Wagner, H.J.

    1978-01-01

    Thermoreflectance spectra of the Asub(n=1)-exciton in CdS are measured at 8 K for angles of incidence of the light ranging from 5 0 to 85 0 , using three different spatial arrangements between the c-axis, the E- and k-vector of light. Additional boundary conditions of Pekar, Ting et al. Agarwal et al. are discussed for the first time in terms of optical constants. The refractive indices for these additional boundary conditions are derived, considering special features of CdS, such as optical anisotropy, exciton symmetry, and effective exciton mass anisotropy. Fitting calculations based on the experimental data show that Pekar's additional boundary condition gives the best agreement between theory and experiment. (author)

  18. Forward modeling and retrieval of water vapor from the Global Ozone Monitoring Experiment: Treatment of narrowband absorption spectra

    NARCIS (Netherlands)

    Lang, R.; Maurellis, A.N.; van der Zande, W.J.; Aben, I.; Landgraf, J.; Ubachs, W.M.G.

    2002-01-01

    [1] We present the algorithm and results for a new fast forward modeling technique applied to the retrieval of atmospheric water vapor from satellite measurements using a weak ro-vibrational overtone band in the visible. The algorithm uses an Optical Absorption Coefficient Spectroscopy (OACS) method

  19. Calculation of reactor antineutrino spectra in TEXONO

    CERN Document Server

    Chen Dong Liang; Mao Ze Pu; Wong, T H

    2002-01-01

    In the low energy reactor antineutrino physics experiments, either for the researches of antineutrino oscillation and antineutrino reactions, or for the measurement of abnormal magnetic moment of antineutrino, the flux and the spectra of reactor antineutrino must be described accurately. The method of calculation of reactor antineutrino spectra was discussed in detail. Furthermore, based on the actual circumstances of NP2 reactors and the arrangement of detectors, the flux and the spectra of reactor antineutrino in TEXONO were worked out

  20. Differential geometry based multiscale models.

    Science.gov (United States)

    Wei, Guo-Wei

    2010-08-01

    Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atomistic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier-Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson-Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson-Nernst-Planck equations that are

  1. Differential Geometry Based Multiscale Models

    Science.gov (United States)

    Wei, Guo-Wei

    2010-01-01

    Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that

  2. Vibrational spectra of N-butyryl-homoserine lactone

    DEFF Research Database (Denmark)

    Bak, J.

    for a substantial part of morbidity and mortality in many medical specialties. Lactones are also interesting compounds from a spectroscopic point of view. The spectroscopic information about these compounds in the literature is very sparse. In this study we present the Mid-infrared spectra of homoserine lactones...... the strength of computational chemistry as a tool for the study of complex mixtures of chemical substances. Composite spectra representing micro-crystalline aggregates and dissolved C4-HSL were measured and modeled. Based on the monomer structure form and cluster models of C4-HSL, computation of the combined...... spectra that resembles the measured one was possible. Here we report for the first time the key vibrational band of the monomer form....

  3. METHODS OF ANALYSIS AND CLASSIFICATION OF THE COMPONENTS OF GRAIN MIXTURES BASED ON MEASURING THE REFLECTION AND TRANSMISSION SPECTRA

    Directory of Open Access Journals (Sweden)

    Artem O. Donskikh*

    2017-10-01

    Full Text Available The paper considers methods of classification of grain mixture components based on spectral analysis in visible and near-infrared wavelength ranges using various measurement approaches - reflection, transmission and combined spectrum methods. It also describes the experimental measuring units used and suggests the prototype of a multispectral grain mixture analyzer. The results of the spectral measurement were processed using neural network based classification algorithms. The probabilities of incorrect recognition for various numbers of spectral parts and combinations of spectral methods were estimated. The paper demonstrates that combined usage of two spectral analysis methods leads to higher classification accuracy and allows for reducing the number of the analyzed spectral parts. A detailed description of the proposed measurement device for high-performance real-time multispectral analysis of the components of grain mixtures is given.

  4. Baseline Correction of Diffuse Reflection Near-Infrared Spectra Using Searching Region Standard Normal Variate (SRSNV).

    Science.gov (United States)

    Genkawa, Takuma; Shinzawa, Hideyuki; Kato, Hideaki; Ishikawa, Daitaro; Murayama, Kodai; Komiyama, Makoto; Ozaki, Yukihiro

    2015-12-01

    An alternative baseline correction method for diffuse reflection near-infrared (NIR) spectra, searching region standard normal variate (SRSNV), was proposed. Standard normal variate (SNV) is an effective pretreatment method for baseline correction of diffuse reflection NIR spectra of powder and granular samples; however, its baseline correction performance depends on the NIR region used for SNV calculation. To search for an optimal NIR region for baseline correction using SNV, SRSNV employs moving window partial least squares regression (MWPLSR), and an optimal NIR region is identified based on the root mean square error (RMSE) of cross-validation of the partial least squares regression (PLSR) models with the first latent variable (LV). The performance of SRSNV was evaluated using diffuse reflection NIR spectra of mixture samples consisting of wheat flour and granular glucose (0-100% glucose at 5% intervals). From the obtained NIR spectra of the mixture in the 10 000-4000 cm(-1) region at 4 cm intervals (1501 spectral channels), a series of spectral windows consisting of 80 spectral channels was constructed, and then SNV spectra were calculated for each spectral window. Using these SNV spectra, a series of PLSR models with the first LV for glucose concentration was built. A plot of RMSE versus the spectral window position obtained using the PLSR models revealed that the 8680–8364 cm(-1) region was optimal for baseline correction using SNV. In the SNV spectra calculated using the 8680–8364 cm(-1) region (SRSNV spectra), a remarkable relative intensity change between a band due to wheat flour at 8500 cm(-1) and that due to glucose at 8364 cm(-1) was observed owing to successful baseline correction using SNV. A PLSR model with the first LV based on the SRSNV spectra yielded a determination coefficient (R2) of 0.999 and an RMSE of 0.70%, while a PLSR model with three LVs based on SNV spectra calculated in the full spectral region gave an R2 of 0.995 and an RMSE of

  5. Optimal sample size for predicting viability of cabbage and radish seeds based on near infrared spectra of single seeds

    DEFF Research Database (Denmark)

    Shetty, Nisha; Min, Tai-Gi; Gislum, René

    2011-01-01

    The effects of the number of seeds in a training sample set on the ability to predict the viability of cabbage or radish seeds are presented and discussed. The supervised classification method extended canonical variates analysis (ECVA) was used to develop a classification model. Calibration sub...... and radish data. The misclassification rates at optimal sample size were 8%, 6% and 7% for cabbage and 3%, 3% and 2% for radish respectively for random method (averaged for 10 iterations), DUPLEX and CADEX algorithms. This was similar to the misclassification rate of 6% and 2% for cabbage and radish obtained...

  6. A COMPARISON OF NEAR-INFRARED PHOTOMETRY AND SPECTRA FOR Y DWARFS WITH A NEW GENERATION OF COOL CLOUDY MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Leggett, S. K. [Gemini Observatory, Northern Operations Center, 670 North A' ohoku Place, Hilo, HI 96720 (United States); Morley, Caroline V.; Fortney, Jonathan J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Marley, M. S. [NASA Ames Research Center, Mail Stop 245-3, Moffett Field, CA 94035 (United States); Saumon, D. [Los Alamos National Laboratory, P.O. Box 1663, MS F663, Los Alamos, NM 87545 (United States); Visscher, Channon, E-mail: sleggett@gemini.edu [Southwest Research Institute, Boulder, CO 80302 (United States)

    2013-02-15

    We present YJHK photometry, or a subset, for the six Y dwarfs discovered in Wide-field Infrared Survey Explorer (WISE) data by Cushing et al. The data were obtained using the Near-Infrared Imager on the Gemini North telescope; YJHK were obtained for WISEP J041022.71+150248.5, WISEP J173835.52+273258.9, and WISEPC J205628.90+145953.3; YJH for WISEPC J140518.40+553421.5 and WISEP J154151.65225025.2; and YJK for WISEP J182831.08+265037.8. We also present a far-red spectrum obtained using GMOS-North for WISEPC J205628.90+145953.3. We compare the data to Morley et al. models, which include cloud decks of sulfide and chloride condensates. We find that the models with these previously neglected clouds can reproduce the energy distributions of T9 to Y0 dwarfs quite well, other than near 5 {mu}m where the models are too bright. This is thought to be because the models do not include departures from chemical equilibrium caused by vertical mixing, which would enhance the abundance of CO and CO{sub 2}, decreasing the flux at 5 {mu}m. Vertical mixing also decreases the abundance of NH{sub 3}, which would otherwise have strong absorption features at 1.03 {mu}m and 1.52 {mu}m that are not seen in the Y0 WISEPC J205628.90+145953.3. We find that the five Y0 to Y0.5 dwarfs have 300 {approx}< T {sub eff} K {approx}< 450, 4.0 {approx}< log g {approx}< 4.5, and f {sub sed} Almost-Equal-To 3. These temperatures and gravities imply a mass range of 5-15 M {sub Jupiter} and ages around 5 Gyr. We suggest that WISEP J182831.08+265037.8 is a binary system, as this better explains its luminosity and color. We find that the data can be made consistent with observed trends, and generally consistent with the models, if the system is composed of a T {sub eff} Almost-Equal-To 325 K and log g {approx}< 4.5 primary, and a T {sub eff} Almost-Equal-To 300 K and log g {approx}> 4.0 secondary, corresponding to masses of 10 and 7 M {sub Jupiter} and an age around 2 Gyr. If our deconvolution is correct

  7. Observation-Based Modeling for Model-Based Testing

    NARCIS (Netherlands)

    Kanstrén, T.; Piel, E.; Gross, H.G.

    2009-01-01

    One of the single most important reasons that modeling and modelbased testing are not yet common practice in industry is the perceived difficulty of making the models up to the level of detail and quality required for their automated processing. Models unleash their full potential only through

  8. Generation of tunable, high repetition rate frequency combs with equalized spectra using carrier injection based silicon modulators

    Science.gov (United States)

    Nagarjun, K. P.; Selvaraja, Shankar Kumar; Supradeepa, V. R.

    2016-03-01

    High repetition-rate frequency combs with tunable repetition rate and carrier frequency are extensively used in areas like Optical communications, Microwave Photonics and Metrology. A common technique for their generation is strong phase modulation of a CW-laser. This is commonly implemented using Lithium-Niobate based modulators. With phase modulation alone, the combs have poor spectral flatness and significant number of missing lines. To overcome this, a complex cascade of multiple intensity and phase modulators are used. A comb generator on Silicon based on these principles is desirable to enable on-chip integration with other functionalities while reducing power consumption and footprint. In this work, we analyse frequency comb generation in carrier injection based Silicon modulators. We observe an interesting effect in these comb generators. Enhanced absorption accompanying carrier injection, an undesirable effect in data modulators, shapes the amplitude here to enable high quality combs from a single modulator. Thus, along with reduced power consumption to generate a specific number of lines, the complexity has also been significantly reduced. We use a drift-diffusion solver and mode solver (Silvaco TCAD) along with Soref-Bennett relations to calculate the variations in refractive indices and absorption of an optimized Silicon PIN - waveguide modulator driven by an unbiased high frequency (10 Ghz) voltage signal. Our simulations demonstrate that with a device length of 1 cm, a driving voltage of 2V and minor shaping with a passive ring-resonator filter, we obtain 37 lines with a flatness better than 5-dB across the band and power consumption an order of magnitude smaller than Lithium-Niobate modulators.

  9. [Frequency-domain quantification based on the singular value decomposition and frequency-selection for magnetic resonance spectra].

    Science.gov (United States)

    Men, Kuo; Quan, Hong; Yang, Peipei; Cao, Ting; Li, Weihao

    2010-04-01

    The frequency-domain magnetic resonance spectroscopy (MRS) is achieved by the Fast Fourier Transform (FFT) of the time-domain signals. Usually we are only interested in the portion lying in a frequency band of the whole spectrum. A method based on the singular value decomposition (SVD) and frequency-selection is presented in this article. The method quantifies the spectrum lying in the interested frequency band and reduces the interference of the parts lying out of the band in a computationally efficient way. Comparative experiments with the standard time-domain SVD method indicate that the method introduced in this article is accurate and timesaving in practical situations.

  10. 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

  11. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Santoso, Budi; Arumbinang, Haryono.

    1981-01-01

    Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

  12. Development of a detector setup based on BGO single crystals to measure high energy gamma spectra of neutron sources

    International Nuclear Information System (INIS)

    Tyagi, M.; Singh, S.G.; Singh, A.K.; Desai, D.G.; Tiwari, B.; Sen, S.; Gadkari, S.C.; Ghodke, S.S.; Sujatha, P.N.

    2014-01-01

    Radiation detectors based on Bi 4 Ge 3 O 12 (BGO) single crystal scintillators have many applications, mainly in high-energy physics, and nuclear industry. The BGO possesses several advantages including high density, large effective atomic number Z eff , small radiation length, high radiation hardness, stability of chemical properties, non-hygroscopic nature and much smaller afterglow which make these crystals indispensable in many applications. These crystals are the best choices for the spectroscopy of high energies gamma rays which are usually produced from (γ, n) reactions in various neutron sources. The major applications of these crystals in high energy physics and to detect high energy gammas require large size crystals. It has been well known that the signal output from BGO crystals is strongly governed by the purity and crystal defects. To grow high quality single crystals with large size and minimum number of defects has always been a daunting task for crystal growers. In this communication, we describe the growth and characterization BGO single crystals. Fabrication of a setup based on BGO scintillator useful to measure gamma-rays from an Am-Be neutron source is discussed

  13. Inferring supernova IIb/Ib/Ic ejecta properties from light curves and spectra: correlations from radiative-transfer models

    Science.gov (United States)

    Dessart, Luc; Hillier, D. John; Woosley, Stan; Livne, Eli; Waldman, Roni; Yoon, Sung-Chul; Langer, Norbert

    2016-05-01

    We present 1D non-local thermodynamic equilibrium time-dependent radiative-transfer simulations for a large grid of supernovae (SNe) IIb/Ib/Ic that result from the terminal explosion of the mass donor in a close-binary system. Our sample covers ejecta masses Me of 1.7-5.2 M⊙, kinetic energies Ekin of 0.6-5.0 × 1051 erg, and 56Ni masses of 0.05-0.30 M⊙. We find a strong correlation between the 56Ni mass and the photometric properties at maximum, and between the rise time to bolometric maximum and the post-maximum decline rate. We confirm the small scatter in (V - R) at 10 d past R-band maximum. The quantity V_m ≡ √{2E_kin/M_e} is comparable to the Doppler velocity measured from He I 5875 Å at maximum in SNe IIb/Ib, although some scatter arises from the uncertain level of chemical mixing. The O I 7772 Å line may be used for SNe Ic, but the correspondence deteriorates with higher ejecta mass/energy. We identify a temporal reversal of the Doppler velocity at maximum absorption in the ˜1.05 μm feature in all models. The reversal is due to He I alone and could serve as a test for the presence of helium in SNe Ic. Because of variations in composition and ionization, the ejecta opacity shows substantial variations with both velocity and time. This is in part the origin of the offset between our model light curves and the predictions from the Arnett model.

  14. A Bulk Comptonization Model for the Prompt GRB Emission and its Relation to the Fermi GRB Spectra

    Science.gov (United States)

    Kazanas, Demosthenes

    2010-01-01

    We present a model in which the GRB prompt emission at E E(sub peak) is due to bulk Comptonization by the relativistic blast wave motion of either its own synchrotron photons of ambient photons of the stellar configuration that gave birth to the GRB. The bulk Comptonization process then induces the production of relativistic electrons of Lorentz factor equal to that of the blast wave through interactions with its ambient protons. The inverse compton emission of these electrons produces a power law component that extends to multi GeV energies in good agreement with the LAT GRB observations.

  15. Guide to APA-Based Models

    Science.gov (United States)

    Robins, Robert E.; Delisi, Donald P.

    2008-01-01

    In Robins and Delisi (2008), a linear decay model, a new IGE model by Sarpkaya (2006), and a series of APA-Based models were scored using data from three airports. This report is a guide to the APA-based models.

  16. Spin-echo based diagonal peak suppression in solid-state MAS NMR homonuclear chemical shift correlation spectra

    Science.gov (United States)

    Wang, Kaiyu; Zhang, Zhiyong; Ding, Xiaoyan; Tian, Fang; Huang, Yuqing; Chen, Zhong; Fu, Riqiang

    2018-02-01

    The feasibility of using the spin-echo based diagonal peak suppression method in solid-state MAS NMR homonuclear chemical shift correlation experiments is demonstrated. A complete phase cycling is designed in such a way that in the indirect dimension only the spin diffused signals are evolved, while all signals not involved in polarization transfer are refocused for cancellation. A data processing procedure is further introduced to reconstruct this acquired spectrum into a conventional two-dimensional homonuclear chemical shift correlation spectrum. A uniformly 13C, 15N labeled Fmoc-valine sample and the transmembrane domain of a human protein, LR11 (sorLA), in native Escherichia coli membranes have been used to illustrate the capability of the proposed method in comparison with standard 13C-13C chemical shift correlation experiments.

  17. Study of the shape of β spectra

    International Nuclear Information System (INIS)

    Bisch, Charlene

    2014-01-01

    The goal of this PhD work is to build an experimental device dedicated to measuring beta spectra with a precision relevant to modern metrology requirements. The device, which is based on a silicon semi-conductor detector, must take into account certain physical phenomena and detector characteristics which could lead to deformation of the measured spectra. These must be understood and minimized. Monte-Carlo simulations have allowed the geometry and construction materials to be optimized. The quality of the radioactive sources is paramount in obtaining spectra of high-quality. Nonetheless, the measured spectra must be corrected for any remaining distortion. A response function must therefore be determined for each measurement geometry. This can be achieved via Monte-Carlo simulations. The first results show that deconvolution of the measured spectra with the response function makes possible the accurate determination of the true form of the beta spectra. (author) [fr

  18. Multiquark colour-hyperfine spectra in the bag model: a survey using the P-matrix formalism

    International Nuclear Information System (INIS)

    Bickerstaff, R.P.

    1982-12-01

    The masses of S-wave q 2 (anti q) 2 , q 4 (anti q) and q 6 multiquark states have been calculated in the M.I.T. bag model after taking proper account of flavour symmetry violations in the single-gluon-exchange magnetic contribution. Mixing induced by the flavour dependence of the colour-magnetic interaction strengths raises some degeneracies and inverts a few levels but does not otherwise greatly affect the masses. However, the mixing does in a few cases result in very substantial changes in the eigenfunctions. These effects are surveyed and the masses and dissociation couplings for the most important states are examined using the P-matrix formalism

  19. Discrete symmetries, spectra, degeneracies, cross sections: a toy model with interactions centred at the vertices of Platonic solids

    International Nuclear Information System (INIS)

    De Prunelé, E

    2012-01-01

    The point spectrum, its degeneracy degrees and the symmetry properties of eigenstates are determined for a one-particle Hamiltonian with interactions centred at the vertices of the five Platonic solids, within the framework of an exactly solvable non-relativistic quantum-mechanical model. The interaction at a given vertex is a projector on the s wave relative to this vertex. The critical points in the parameter space of the Hamiltonian, i.e. points where a bound state appears or disappears, are determined analytically. The positive-energy domain corresponding to the scattering of a particle is also investigated. A simple formula for the limit of the total cross section at zero energy is obtained. (paper)

  20. Constraint-Based Model Weaving

    Science.gov (United States)

    White, Jules; Gray, Jeff; Schmidt, Douglas C.

    Aspect-oriented modeling (AOM) is a promising technique for untangling the concerns of complex enterprise software systems. AOM decomposes the crosscutting concerns of a model into separate models that can be woven together to form a composite solution model. In many domains, such as multi-tiered e-commerce web applications, separating concerns is much easier than deducing the proper way to weave the concerns back together into a solution model. For example, modeling the types and sizes of caches that can be leveraged by a Web application is much easier than deducing the optimal way to weave the caches back into the solution architecture to achieve high system throughput.

  1. o-Fluorination of aromatic azides yields improved azido-based fluorescent probes for hydrogen sulfide: synthesis, spectra, and bioimaging.

    Science.gov (United States)

    Wei, Chao; Wang, Runyu; Wei, Lv; Cheng, Longhuai; Li, Zhifei; Xi, Zhen; Yi, Long

    2014-12-01

    Hydrogen sulfide (H2S) is an endogenously produced gaseous signaling molecule with multiple biological functions. To visualize the endogenous in situ production of H2S in real time, new coumarin- and boron-dipyrromethene-based fluorescent turn-on probes were developed for fast sensing of H2S in aqueous buffer and in living cells. Introduction of a fluoro group in the ortho position of the aromatic azide can lead to a greater than twofold increase in the rate of reaction with H2S. On the basis of o-fluorinated aromatic azides, fluorescent probes with high sensitivity and selectivity toward H2S over other biologically relevant species were designed and synthesized. The probes can be used to in situ to visualize exogenous H2S and D-cysteine-dependent endogenously produced H2S in living cells, which makes them promising tools for potential applications in H2S biology. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. A mass graph-based approach for the identification of modified proteoforms using top-down tandem mass spectra

    Energy Technology Data Exchange (ETDEWEB)

    Kou, Qiang; Wu, Si; Tolić, Nikola; Paša-Tolić, Ljiljana; Liu, Yunlong; Liu, Xiaowen

    2016-12-21

    Motivation: Although proteomics has rapidly developed in the past decade, researchers are still in the early stage of exploring the world of complex proteoforms, which are protein products with various primary structure alterations resulting from gene mutations, alternative splicing, post-translational modifications, and other biological processes. Proteoform identification is essential to mapping proteoforms to their biological functions as well as discovering novel proteoforms and new protein functions. Top-down mass spectrometry is the method of choice for identifying complex proteoforms because it provides a “bird’s eye view” of intact proteoforms. The combinatorial explosion of various alterations on a protein may result in billions of possible proteoforms, making proteoform identification a challenging computational problem. Results: We propose a new data structure, called the mass graph, for efficient representation of proteoforms and design mass graph alignment algorithms. We developed TopMG, a mass graph-based software tool for proteoform identification by top-down mass spectrometry. Experiments on top-down mass spectrometry data sets showed that TopMG outperformed existing methods in identifying complex proteoforms.

  3. A scintillator-based online detector for the angularly resolved measurement of laser-accelerated proton spectra.

    Science.gov (United States)

    Metzkes, J; Karsch, L; Kraft, S D; Pawelke, J; Richter, C; Schürer, M; Sobiella, M; Stiller, N; Zeil, K; Schramm, U

    2012-12-01

    In recent years, a new generation of high repetition rate (~10 Hz), high power (~100 TW) laser systems has stimulated intense research on laser-driven sources for fast protons. Considering experimental instrumentation, this development requires online diagnostics for protons to be added to the established offline detection tools such as solid state track detectors or radiochromic films. In this article, we present the design and characterization of a scintillator-based online detector that gives access to the angularly resolved proton distribution along one spatial dimension and resolves 10 different proton energy ranges. Conceived as an online detector for key parameters in laser-proton acceleration, such as the maximum proton energy and the angular distribution, the detector features a spatial resolution of ~1.3 mm and a spectral resolution better than 1.5 MeV for a maximum proton energy above 12 MeV in the current design. Regarding its areas of application, we consider the detector a useful complement to radiochromic films and Thomson parabola spectrometers, capable to give immediate feedback on the experimental performance. The detector was characterized at an electrostatic Van de Graaff tandetron accelerator and tested in a laser-proton acceleration experiment, proving its suitability as a diagnostic device for laser-accelerated protons.

  4. gis-based hydrological model based hydrological model upstream

    African Journals Online (AJOL)

    eobe

    its effectiveness in terms of data representation quality of modeling results, hydrological models usually embedded in Geographical Information. (GIS) environment to simulate various parame attributed to a selected catchment. complex technology highly suitable for spatial temporal data analyses and information extractio.

  5. On signatures of clouds in exoplanetary transit spectra

    Science.gov (United States)

    Pinhas, Arazi; Madhusudhan, Nikku

    2017-11-01

    Transmission spectra of exoplanetary atmospheres have been used to infer the presence of clouds/hazes. Such inferences are typically based on spectral slopes in the optical deviant from gaseous Rayleigh scattering or low-amplitude spectral features in the infrared. We investigate three observable metrics that could allow constraints on cloud properties from transmission spectra, namely the optical slope, the uniformity of this slope and condensate features in the infrared. We derive these metrics using model transmission spectra considering Mie extinction from a wide range of condensate species, particle sizes and scaleheights. First, we investigate possible degeneracies among the cloud properties for an observed slope. We find, for example, that spectra with very steep optical slopes suggest sulphide clouds (e.g. MnS, ZnS, Na2S) in the atmospheres. Secondly, (non)uniformities in optical slopes provide additional constraints on cloud properties, e.g. MnS, ZnS, TiO2 and Fe2O3 have significantly non-uniform slopes. Thirdly, infrared spectra provide an additional powerful probe into cloud properties, with SiO2, Fe2O3, Mg2SiO4 and MgSiO3 bearing strong infrared features observable with James Webb Space Telescope. We investigate observed spectra of eight hot Jupiters and discuss their implications. In particular, no single or composite condensate species considered here conforms to the steep and non-uniform optical slope observed for HD 189733b. Our work highlights the importance of the three above metrics to investigate cloud properties in exoplanetary atmospheres using high-precision transmission spectra and detailed cloud models. We make our Mie scattering data for condensates publicly available to the community.

  6. Rule-based decision making model

    International Nuclear Information System (INIS)

    Sirola, Miki

    1998-01-01

    A rule-based decision making model is designed in G2 environment. A theoretical and methodological frame for the model is composed and motivated. The rule-based decision making model is based on object-oriented modelling, knowledge engineering and decision theory. The idea of safety objective tree is utilized. Advanced rule-based methodologies are applied. A general decision making model 'decision element' is constructed. The strategy planning of the decision element is based on e.g. value theory and utility theory. A hypothetical process model is built to give input data for the decision element. The basic principle of the object model in decision making is division in tasks. Probability models are used in characterizing component availabilities. Bayes' theorem is used to recalculate the probability figures when new information is got. The model includes simple learning features to save the solution path. A decision analytic interpretation is given to the decision making process. (author)

  7. Experimental and DFT Investigations Reveal the Influence of the Outer Coordination Sphere on the Vibrational Spectra of Nickel-Substituted Rubredoxin, a Model Hydrogenase Enzyme.

    Science.gov (United States)

    Slater, Jeffrey W; Marguet, Sean C; Cirino, Sabrina L; Maugeri, Pearson T; Shafaat, Hannah S

    2017-04-03

    Nickel-substituted rubredoxin (NiRd) is a functional enzyme mimic of hydrogenase, highly active for electrocatalytic and solution-phase hydrogen generation. Spectroscopic methods can provide valuable insight into the catalytic mechanism, provided the appropriate technique is used. In this study, we have employed multiwavelength resonance Raman spectroscopy coupled with DFT calculations on an extended active-site model of NiRd to probe the electronic and geometric structures of the resting state of this system. Excellent agreement between experiment and theory is observed, allowing normal mode assignments to be made on the basis of frequency and intensity analyses. Both metal-ligand and ligand-centered vibrational modes are enhanced in the resonance Raman spectra. The latter provide information about the hydrogen bonding network and structural distortions due to perturbations in the secondary coordination sphere. To reproduce the resonance enhancement patterns seen for high-frequency vibrational modes, the secondary coordination sphere must be included in the computational model. The structure and reduction potential of the Ni III Rd state have also been investigated both experimentally and computationally. This work begins to establish a foundation for computational resonance Raman spectroscopy to serve in a predictive fashion for investigating catalytic intermediates of NiRd.

  8. Development of CAD based on ANN analysis of power spectra for pneumoconiosis in chest radiographs: effect of three new enhancement methods.

    Science.gov (United States)

    Okumura, Eiichiro; Kawashita, Ikuo; Ishida, Takayuki

    2014-07-01

    We have been developing a computer-aided detection (CAD) scheme for pneumoconiosis based on a rule-based plus artificial neural network (ANN) analysis of power spectra. In this study, we have developed three enhancement methods for the abnormal patterns to reduce false-positive and false-negative values. The image database consisted of 2 normal and 15 abnormal chest radiographs. The International Labour Organization standard chest radiographs with pneumoconiosis were categorized as subcategory, size, and shape of pneumoconiosis. Regions of interest (ROIs) with a matrix size of 32 × 32 were selected from normal and abnormal lungs. Three new enhanced methods were obtained by window function, top-hat transformation, and gray-level co-occurrence matrix analysis. We calculated the power spectrum (PS) of all ROIs by Fourier transform. For the classification between normal and abnormal ROIs, we applied a combined analysis using the ruled-based plus the ANN method. To evaluate the overall performance of this CAD scheme, we employed ROC analysis for distinguishing between normal and abnormal ROIs. On the chest radiographs of the highest categories (severe pneumoconiosis) and the lowest categories (early pneumoconiosis), this CAD scheme achieved area under the curve (AUC) values of 0.93 ± 0.02 and 0.72 ± 0.03. The combined rule-based plus ANN method with the three new enhanced methods obtained the highest classification performance for distinguishing between abnormal and normal ROIs. Our CAD system based on the three new enhanced methods would be useful in assisting radiologists in the classification of pneumoconiosis.

  9. SAWYER ASTEROID SPECTRA

    Data.gov (United States)

    National Aeronautics and Space Administration — This data set contains 94 optical asteroid spectra obtained by Scott Sawyer as part of his Ph.D. dissertation at the University of Texas at Austin. Observational...

  10. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    Most systems involve parameters and variables, which are random variables due to uncertainties. Probabilistic meth- ods are powerful in modelling such systems. In this second part, we describe probabilistic models and Monte Carlo simulation along with 'classical' matrix methods and differ- ential equations as most real ...

  11. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    A familiar example of a feedback loop is the business model in which part of the output or profit is fedback as input or additional capital - for instance, a company may choose to reinvest 10% of the profit for expansion of the business. Such simple models, like ..... would help scientists, engineers and managers towards better.

  12. 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)

  13. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    Science.gov (United States)

    Rezvani, M.; Darvish Ganji, M.; Jameh-Bozorghi, S.; Niazi, A.

    2018-04-01

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C60-Porphyrine-Metalloporphyrine (C60-P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C60-P-Mptriad system due to C60-Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In

  14. Model based design introduction: modeling game controllers to microprocessor architectures

    Science.gov (United States)

    Jungwirth, Patrick; Badawy, Abdel-Hameed

    2017-04-01

    We present an introduction to model based design. Model based design is a visual representation, generally a block diagram, to model and incrementally develop a complex system. Model based design is a commonly used design methodology for digital signal processing, control systems, and embedded systems. Model based design's philosophy is: to solve a problem - a step at a time. The approach can be compared to a series of steps to converge to a solution. A block diagram simulation tool allows a design to be simulated with real world measurement data. For example, if an analog control system is being upgraded to a digital control system, the analog sensor input signals can be recorded. The digital control algorithm can be simulated with the real world sensor data. The output from the simulated digital control system can then be compared to the old analog based control system. Model based design can compared to Agile software develop. The Agile software development goal is to develop working software in incremental steps. Progress is measured in completed and tested code units. Progress is measured in model based design by completed and tested blocks. We present a concept for a video game controller and then use model based design to iterate the design towards a working system. We will also describe a model based design effort to develop an OS Friendly Microprocessor Architecture based on the RISC-V.

  15. 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.

  16. The Culture Based Model: Constructing a Model of Culture

    Science.gov (United States)

    Young, Patricia A.

    2008-01-01

    Recent trends reveal that models of culture aid in mapping the design and analysis of information and communication technologies. Therefore, models of culture are powerful tools to guide the building of instructional products and services. This research examines the construction of the culture based model (CBM), a model of culture that evolved…

  17. Base Flow Model Validation Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The innovation is the systematic "building-block" validation of CFD/turbulence models employing a GUI driven CFD code (RPFM) and existing as well as new data sets to...

  18. Application of a model based on a pair of Laplace transforms for standard low-energy X-ray beams spectral reconstruction

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Alessandro M., E-mail: amcosta@usp.b [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Filosofia, Ciencias e Letras. Dept. de Fisica e Matematica; Potiens, Maria da Penha A., E-mail: mppalbu@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP) Sao Paulo, SP (Brazil)

    2009-07-01

    The direct measurement of the spectrum of an X-ray beam by some spectroscopic method is relatively difficult and expensive. Spectra can be alternatively derived by an indirect method from measurements of transmission curve of the X-ray beam and the use of Laplace transforms. The objective of this work was the application of an indirect method that use a spectral model based on a pair of Laplace transforms to reconstruct experimental published spectra of standard low energy X-ray beams at radiation protection level and determine the mean photon energy from the reconstructed spectra for radiation quality specification. The spectral model was applied using calculated transmission curves and the reconstructed spectra provided a coarse approximation to experimental data. Even though, the mean photon energy of the X-ray beams determined from these reconstructed spectra present a satisfactory result showing the value of the analysis of transmission curves for the X-ray beam quality specification. (author)

  19. Model-Based Enterprise Summit Report

    Science.gov (United States)

    2014-02-01

    Models Become Much More Efficient and Effective When Coupled With Knowledge Design Advisors CAD Fit Machine Motion KanBan Trigger Models Tolerance...Based Enterprise Geometry Kinematics Design Advisors Control Physics Planning System Models CAD Fit Machine Motion KanBan Trigger Models Tolerance

  20. Traceability in Model-Based Testing

    Directory of Open Access Journals (Sweden)

    Mathew George

    2012-11-01

    Full Text Available The growing complexities of software and the demand for shorter time to market are two important challenges that face today’s IT industry. These challenges demand the increase of both productivity and quality of software. Model-based testing is a promising technique for meeting these challenges. Traceability modeling is a key issue and challenge in model-based testing. Relationships between the different models will help to navigate from one model to another, and trace back to the respective requirements and the design model when the test fails. In this paper, we present an approach for bridging the gaps between the different models in model-based testing. We propose relation definition markup language (RDML for defining the relationships between models.

  1. Improved spectrometer-microscope for quantitative fluorescence resonance energy transfer measurement based on simultaneous spectral unmixing of excitation and emission spectra.

    Science.gov (United States)

    Lin, Fangrui; Du, Mengyan; Yang, Fangfang; Wei, Lichun; Chen, Tongsheng

    2018-01-01

    Based on our recently developed quantitative fluorescence resonance energy transfer (FRET) measurement method using simultaneous spectral unmixing of excitation and emission spectra (ExEm-spFRET), we here set up an improved spectrometer-microscope (SM) for implementing modified ExEm-spFRET (mExEm-spFRET), in which a system correction factor (fsc) is introduced. Our SM system is very stable for at least six months. Implementation of mExEm-spFRET with four or two excitation wavelengths on SM for single living cells expressing different FRET constructs obtained consistent FRET efficiency (E) and acceptor-donor concentration ratio (Rc) values. We also performed mExEm-spFRET measurement for single living cells coexpressing cyan fluorescent protein (CFP)-Bax and yellow fluorescent protein (YFP)-Bax and found that the E values between CFP-Bax and YFP-Bax were very low (2.2%) and independent of Rc for control cells, indicating that Bax did not exist as homooligomer in healthy cells, but positively proportional to Rc in the case of Rc1 for staurosporine (STS)-treated cells, demonstrating that all Bax formed homooligomer after STS treatment for 6 h. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

  2. Firm Based Trade Models and Turkish Economy

    Directory of Open Access Journals (Sweden)

    Nilüfer ARGIN

    2015-12-01

    Full Text Available Among all international trade models, only The Firm Based Trade Models explains firm’s action and behavior in the world trade. The Firm Based Trade Models focuses on the trade behavior of individual firms that actually make intra industry trade. Firm Based Trade Models can explain globalization process truly. These approaches include multinational cooperation, supply chain and outsourcing also. Our paper aims to explain and analyze Turkish export with Firm Based Trade Models’ context. We use UNCTAD data on exports by SITC Rev 3 categorization to explain total export and 255 products and calculate intensive-extensive margins of Turkish firms.

  3. Lévy-based growth models

    DEFF Research Database (Denmark)

    Jónsdóttir, Kristjana Ýr; Schmiegel, Jürgen; Jensen, Eva Bjørn Vedel

    2008-01-01

    In the present paper, we give a condensed review, for the nonspecialist reader, of a new modelling framework for spatio-temporal processes, based on Lévy theory. We show the potential of the approach in stochastic geometry and spatial statistics by studying Lévy-based growth modelling of planar o...... objects. The growth models considered are spatio-temporal stochastic processes on the circle. As a by product, flexible new models for space–time covariance functions on the circle are provided. An application of the Lévy-based growth models to tumour growth is discussed....

  4. Analysis of spatial distribution characteristics of dissolved organic matter in typical greenhouse soil of northern China using three dimensional fluorescence spectra technique and parallel factor analysis model.

    Science.gov (United States)

    Pan, Hong-wei; Lei, Hong-jun; Han, Yu-ping; Xi, Bei-dou; He, Xiao-song; Xu, Qi-gong; Li, Dan

    2014-06-01

    The aim of the present work is to study the soil DOM characteristics in the vegetable greenhouse with a long-term of cultivation. Results showed that the soil DOM mainly consisted of three components, fulvic acid-like (C1), humic acid-like (C2) and protein-like (C3), with C1 as the majority one. The distribution of DOM in space was also studied. In vertical direction, C1 and C2 decreased significantly with the increase in soil depth, while C3 component decreased after increased. The humification coefficient decreased fast from 0-20 to 30-40 cm, and then increased from 30-40 to 40-50 cm. In the horizontal direction, the level of C2 component varied greatly in space, while that of C1 component changed little, and that of C3 component fell in between the above two. The change in the humification degree of each soil layer significantly varied spatially. Humification process of soil organic matter mainly occurred in the surface soil layer. In addition, the humification degree in space also changed significantly. The new ideas of this study are: (1) Analyze the composition and spatial heterogeneity of soil DOM in the vegetable greenhouse; (2) Use three dimensional fluorescence spectra technology and parallel factor analysis model successfully to quantify the components of soil DOM, which provides a new method for the soil DOM analysis.

  5. Distributed Prognostics Based on Structural Model Decomposition

    Data.gov (United States)

    National Aeronautics and Space Administration — Within systems health management, prognostics focuses on predicting the remaining useful life of a system. In the model-based prognostics paradigm, physics-based...

  6. Modeling collision energy transfer in APCI/CID mass spectra of PAHs using thermal-like post-collision internal energy distributions.

    Science.gov (United States)

    Solano, Eduardo A; Mohamed, Sabria; Mayer, Paul M

    2016-10-28

    The internal energy transferred when projectile molecular ions of naphthalene collide with argon gas atoms was extracted from the APCI-CID (atmospheric-pressure chemical ionization collision-induced dissociation) mass spectra acquired as a function of collision energy. Ion abundances were calculated by microcanonical integration of the differential rate equations using the Rice-Ramsperger-Kassel-Marcus rate constants derived from a UB3LYP/6-311G+(3df,2p)//UB3LYP/6-31G(d) fragmentation mechanism and thermal-like vibrational energy distributions p M E,T char . The mean vibrational energy excess of the ions was characterized by the parameter T char ("characteristic temperature"), determined by fitting the theoretical ion abundances to the experimental breakdown graph (a plot of relative abundances of the ions as a function of kinetic energy) of activated naphthalene ions. According to these results, the APCI ion source produces species below T char = 1457 K, corresponding to 3.26 eV above the vibrational ground state. Subsequent collisions heat the ions up further, giving rise to a sigmoid curve of T char as a function of E com (center-of-mass-frame kinetic energy). The differential internal energy absorption per kinetic energy unit (dE vib /dE com ) changes with E com according to a symmetric bell-shaped function with a maximum at 6.38 ± 0.32 eV (corresponding to 6.51 ± 0.27 eV of vibrational energy excess), and a half-height full width of 6.30 ± 1.15 eV. This function imposes restrictions on the amount of energy that can be transferred by collisions, such that a maximum is reached as kinetic energy is increased. This behavior suggests that the collisional energy transfer exhibits a pronounced increase around some specific value of energy. Finally, the model is tested against the CID mass spectra of anthracene and pyrene ions and the corresponding results are discussed.

  7. 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.

  8. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    Modelling Deterministic Systems. N K Srinivasan gradu- ated from Indian. Institute of Science and obtained his Doctorate from Columbia Univer- sity, New York. He has taught in several universities, and later did system analysis, wargaming and simula- tion for defence. His other areas of interest are reliability engineer-.

  9. Solar Energetic Particle Spectra

    Science.gov (United States)

    Ryan, J. M.; Boezio, M.; Bravar, U.; Bruno, A.; Christian, E. R.; de Nolfo, G. A.; Martucci, M.; Mergè, M.; Munini, R.; Ricci, M.; Sparvoli, R.; Stochaj, S.

    2017-12-01

    We report updated event-integrated spectra from several SEP events measured with PAMELA. The measurements were made from 2006 to 2014 in the energy range starting at 80 MeV and extending well above the neutron monitor threshold. The PAMELA instrument is in a high inclination, low Earth orbit and has access to SEPs when at high latitudes. Spectra have been assembled from these high-latitude measurements. The field of view of PAMELA is small and during the high-latitude passes it scans a wide range of asymptotic directions as the spacecraft orbits. Correcting for data gaps, solid angle effects and improved background corrections, we have compiled event-integrated intensity spectra for twenty-eight SEP events. Where statistics permit, the spectra exhibit power law shapes in energy with a high-energy exponential roll over. The events analyzed include two genuine ground level enhancements (GLE). In those cases the roll-over energy lies above the neutron monitor threshold ( 1 GV) while the others are lower. We see no qualitative difference between the spectra of GLE vs. non-GLE events, i.e., all roll over in an exponential fashion with rapidly decreasing intensity at high energies.

  10. Effect of Temperature on Jet Velocity Spectra

    Science.gov (United States)

    Bridges, James E.; Wernet, Mark P.

    2007-01-01

    Statistical jet noise prediction codes that accurately predict spectral directivity for both cold and hot jets are highly sought both in industry and academia. Their formulation, whether based upon manipulations of the Navier-Stokes equations or upon heuristic arguments, require substantial experimental observation of jet turbulence statistics. Unfortunately, the statistics of most interest involve the space-time correlation of flow quantities, especially velocity. Until the last 10 years, all turbulence statistics were made with single-point probes, such as hotwires or laser Doppler anemometry. Particle image velocimetry (PIV) brought many new insights with its ability to measure velocity fields over large regions of jets simultaneously; however, it could not measure velocity at rates higher than a few fields per second, making it unsuitable for obtaining temporal spectra and correlations. The development of time-resolved PIV, herein called TR-PIV, has removed this limitation, enabling measurement of velocity fields at high resolution in both space and time. In this paper, ground-breaking results from the application of TR-PIV to single-flow hot jets are used to explore the impact of heat on turbulent statistics of interest to jet noise models. First, a brief summary of validation studies is reported, undertaken to show that the new technique produces the same trusted results as hotwire at cold, low-speed jets. Second, velocity spectra from cold and hot jets are compared to see the effect of heat on the spectra. It is seen that heated jets possess 10 percent more turbulence intensity compared to the unheated jets with the same velocity. The spectral shapes, when normalized using Strouhal scaling, are insensitive to temperature if the stream-wise location is normalized relative to the potential core length. Similarly, second order velocity correlations, of interest in modeling of jet noise sources, are also insensitive to temperature as well.

  11. Spectral Studies of the Elastic Wave Radiation from Appalachian Earthquakes and Explosions-Explosion Source Spectra Modeling Using Blaster’s Logs

    Science.gov (United States)

    1991-09-01

    ratios for Pg compared to Lg. Also, the Pg spectra appear to have more energy at high frequency (relative to low frequency energy ) than do the Lg spectra...Dept of Energy /DP 5 Forrestal Building 1000 Independence Avenue Washington, DC 20585 Dr. W.H.K. Lee Office of Earthquakes, Volcanoes, & Engineering...David-Jepsen Acting-Head, Nulear Monitoring Section -Bureau-Qf Mineral Resources Geology-and Geophysics GPO Box 378, Canberra, AUSTRALIA Prof. Brian L.N

  12. 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)

  13. Residual-based model diagnosis methods for mixture cure models.

    Science.gov (United States)

    Peng, Yingwei; Taylor, Jeremy M G

    2017-06-01

    Model diagnosis, an important issue in statistical modeling, has not yet been addressed adequately for cure models. We focus on mixture cure models in this work and propose some residual-based methods to examine the fit of the mixture cure model, particularly the fit of the latency part of the mixture cure model. The new methods extend the classical residual-based methods to the mixture cure model. Numerical work shows that the proposed methods are capable of detecting lack-of-fit of a mixture cure model, particularly in the latency part, such as outliers, improper covariate functional form, or nonproportionality in hazards if the proportional hazards assumption is employed in the latency part. The methods are illustrated with two real data sets that were previously analyzed with mixture cure models. © 2016, The International Biometric Society.

  14. ACCELERATED FITTING OF STELLAR SPECTRA

    International Nuclear Information System (INIS)

    Ting, Yuan-Sen; Conroy, Charlie; Rix, Hans-Walter

    2016-01-01

    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.

  15. First retrievals of HCFC-142b from ground-based high-resolution FTIR solar observations: application to high-altitude Jungfraujoch spectra

    Science.gov (United States)

    Mahieu, Emmanuel; O'Doherty, Simon; Reimann, Stefan; Vollmer, Martin; Bader, Whitney; Bovy, Benoît; Lejeune, Bernard; Demoulin, Philippe; Roland, Ginette; Servais, Christian; Zander, Rodolphe

    2013-04-01

    Hydrofluorocarbons (HCFCs) are the first substitutes to the long-lived ozone depleting halocarbons, in particular the chlorofluorocarbons (CFCs). Given the complete ban of the CFCs by the Montreal Protocol, its Amendments and Adjustments, HCFCs are on the rise, with current rates of increase substantially larger than at the beginning of the 21st century. HCFC-142b (CH3CClF2) is presently the second most abundant HCFCs, after HCFC-22 (CHClF2). It is used in a wide range of applications, including as a blowing foam agent, in refrigeration and air-conditioning. Its concentration will soon reach 25 ppt in the northern hemisphere, with mixing ratios increasing at about 1.1 ppt/yr [Montzka et al., 2011]. The HCFC-142b lifetime is estimated at 18 years. With a global warming potential of 2310 on a 100-yr horizon, this species is also a potent greenhouse gas [Forster et al., 2007]. First space-based retrievals of HCFC-142b have been reported by Dufour et al. [2005]. 17 occultations recorded in 2004 by the Canadian ACE-FTS instrument (Atmospheric Chemistry Experiment - Fourier Transform Spectrometer, onboard SCISAT-1) were analyzed, using two microwindows (1132.5-1135.5 and 1191.5-1195.5 cm-1). In 2009, Rinsland et al. determined the HCFC-142b trend near the tropopause, from the analysis of ACE-FTS observations recorded over the 2004-2008 time period. The spectral region used in this study extended from 903 to 905.5 cm-1. In this contribution, we will present the first HCFC-142b measurements from ground-based high-resolution Fourier Transform Infrared (FTIR) solar spectra. We use observations recorded at the high altitude station of the Jungfraujoch (46.5°N, 8°E, 3580 m asl), with a Bruker 120HR instrument, in the framework of the Network for the Detection of Atmospheric Composition Change (NDACC, visit http://www.ndacc.org). The retrieval of HCFC-142b is very challenging, with simulations indicating only weak absorptions, lower than 1% for low sun spectra and current

  16. Model Validation in Ontology Based Transformations

    Directory of Open Access Journals (Sweden)

    Jesús M. Almendros-Jiménez

    2012-10-01

    Full Text Available Model Driven Engineering (MDE is an emerging approach of software engineering. MDE emphasizes the construction of models from which the implementation should be derived by applying model transformations. The Ontology Definition Meta-model (ODM has been proposed as a profile for UML models of the Web Ontology Language (OWL. In this context, transformations of UML models can be mapped into ODM/OWL transformations. On the other hand, model validation is a crucial task in model transformation. Meta-modeling permits to give a syntactic structure to source and target models. However, semantic requirements have to be imposed on source and target models. A given transformation will be sound when source and target models fulfill the syntactic and semantic requirements. In this paper, we present an approach for model validation in ODM based transformations. Adopting a logic programming based transformational approach we will show how it is possible to transform and validate models. Properties to be validated range from structural and semantic requirements of models (pre and post conditions to properties of the transformation (invariants. The approach has been applied to a well-known example of model transformation: the Entity-Relationship (ER to Relational Model (RM transformation.

  17. An acoustical model based monitoring network

    NARCIS (Netherlands)

    Wessels, P.W.; Basten, T.G.H.; Eerden, F.J.M. van der

    2010-01-01

    In this paper the approach for an acoustical model based monitoring network is demonstrated. This network is capable of reconstructing a noise map, based on the combination of measured sound levels and an acoustic model of the area. By pre-calculating the sound attenuation within the network the

  18. Model-based version management system framework

    International Nuclear Information System (INIS)

    Mehmood, W.

    2016-01-01

    In this paper we present a model-based version management system. Version Management System (VMS) a branch of software configuration management (SCM) aims to provide a controlling mechanism for evolution of software artifacts created during software development process. Controlling the evolution requires many activities to perform, such as, construction and creation of versions, identification of differences between versions, conflict detection and merging. Traditional VMS systems are file-based and consider software systems as a set of text files. File based VMS systems are not adequate for performing software configuration management activities such as, version control on software artifacts produced in earlier phases of the software life cycle. New challenges of model differencing, merge, and evolution control arise while using models as central artifact. The goal of this work is to present a generic framework model-based VMS which can be used to overcome the problem of tradition file-based VMS systems and provide model versioning services. (author)

  19. Gradient-based model calibration with proxy-model assistance

    Science.gov (United States)

    Burrows, Wesley; Doherty, John

    2016-02-01

    Use of a proxy model in gradient-based calibration and uncertainty analysis of a complex groundwater model with large run times and problematic numerical behaviour is described. The methodology is general, and can be used with models of all types. The proxy model is based on a series of analytical functions that link all model outputs used in the calibration process to all parameters requiring estimation. In enforcing history-matching constraints during the calibration and post-calibration uncertainty analysis processes, the proxy model is run for the purposes of populating the Jacobian matrix, while the original model is run when testing parameter upgrades; the latter process is readily parallelized. Use of a proxy model in this fashion dramatically reduces the computational burden of complex model calibration and uncertainty analysis. At the same time, the effect of model numerical misbehaviour on calculation of local gradients is mitigated, this allowing access to the benefits of gradient-based analysis where lack of integrity in finite-difference derivatives calculation would otherwise have impeded such access. Construction of a proxy model, and its subsequent use in calibration of a complex model, and in analysing the uncertainties of predictions made by that model, is implemented in the PEST suite.

  20. PV panel model based on datasheet values

    DEFF Research Database (Denmark)

    Sera, Dezso; Teodorescu, Remus; Rodriguez, Pedro

    2007-01-01

    This work presents the construction of a model for a PV panel using the single-diode five-parameters model, based exclusively on data-sheet parameters. The model takes into account the series and parallel (shunt) resistance of the panel. The equivalent circuit and the basic equations of the PV cell...

  1. Model-Based Design for Embedded Systems

    CERN Document Server

    Nicolescu, Gabriela

    2009-01-01

    Model-based design allows teams to start the design process from a high-level model that is gradually refined through abstraction levels to ultimately yield a prototype. This book describes the main facets of heterogeneous system design. It focuses on multi-core methodological issues, real-time analysis, and modeling and validation

  2. Agent-based modeling of sustainable behaviors

    CERN Document Server

    Sánchez-Maroño, Noelia; Fontenla-Romero, Oscar; Polhill, J; Craig, Tony; Bajo, Javier; Corchado, Juan

    2017-01-01

    Using the O.D.D. (Overview, Design concepts, Detail) protocol, this title explores the role of agent-based modeling in predicting the feasibility of various approaches to sustainability. The chapters incorporated in this volume consist of real case studies to illustrate the utility of agent-based modeling and complexity theory in discovering a path to more efficient and sustainable lifestyles. The topics covered within include: households' attitudes toward recycling, designing decision trees for representing sustainable behaviors, negotiation-based parking allocation, auction-based traffic signal control, and others. This selection of papers will be of interest to social scientists who wish to learn more about agent-based modeling as well as experts in the field of agent-based modeling.

  3. Automated quantitative analysis of in-situ NaI measured spectra in the marine environment using a wavelet-based smoothing technique

    International Nuclear Information System (INIS)

    Tsabaris, Christos; Prospathopoulos, Aristides

    2011-01-01

    An algorithm for automated analysis of in-situ NaI γ-ray spectra in the marine environment is presented. A standard wavelet denoising technique is implemented for obtaining a smoothed spectrum, while the stability of the energy spectrum is achieved by taking advantage of the permanent presence of two energy lines in the marine environment. The automated analysis provides peak detection, net area calculation, energy autocalibration, radionuclide identification and activity calculation. The results of the algorithm performance, presented for two different cases, show that analysis of short-term spectra with poor statistical information is considerably improved and that incorporation of further advancements could allow the use of the algorithm in early-warning marine radioactivity systems. - Highlights: → Algorithm for automated analysis of in-situ NaI γ-ray marine spectra. → Wavelet denoising technique provides smoothed spectra even at parts of the energy spectrum that exhibits strong statistical fluctuations. → Automated analysis provides peak detection, net area calculation, energy autocalibration, radionuclide identification and activity calculation. → Analysis of short-term spectra with poor statistical information is considerably improved.

  4. 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.

  5. 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)

  6. Model-based Abstraction of Data Provenance

    DEFF Research Database (Denmark)

    Probst, Christian W.; Hansen, René Rydhof

    2014-01-01

    to bigger models, and the analyses adapt accordingly. Our approach extends provenance both with the origin of data, the actors and processes involved in the handling of data, and policies applied while doing so. The model and corresponding analyses are based on a formal model of spatial and organisational......Identifying provenance of data provides insights to the origin of data and intermediate results, and has recently gained increased interest due to data-centric applications. In this work we extend a data-centric system view with actors handling the data and policies restricting actions....... This extension is based on provenance analysis performed on system models. System models have been introduced to model and analyse spatial and organisational aspects of organisations, to identify, e.g., potential insider threats. Both the models and analyses are naturally modular; models can be combined...

  7. Mass attenuation coefficient (μ/ρ), effective atomic number (Zeff) and measurement of x-ray energy spectra using based calcium phosphate biomaterials: a comparative study

    International Nuclear Information System (INIS)

    Fernandes Z, M. A.; Da Silva, T. A.; Nogueira, M. S.; Goncalves Z, E.

    2015-10-01

    In dentistry, alveolar bone regeneration procedures using based calcium phosphate biomaterials have been shown effective. However,there are not reports in the literature of studies the interaction of low energy radiation in these biomaterials used as attenuator and not being then allowed a comparison between the theoretical values and experimental.The objective of this study was to determine the interaction of radiation parameters of four dental biomaterials - BioOss, Cerasorb M Dental, Straumann Boneceramic and Osteogen for diagnostic radiology qualities. As a material and methods, the composition of the biomaterials was determined by the analytical techniques. The samples with 0.181 cm to 0,297 cm thickness were experimentally used as attenuators for the measurement of the transmitted X-rays spectra in X-ray equipment with 50 to 90 kV range by spectrometric system comprising the Cd Te detector. After this procedure, the mass attenuation coefficient, the effective atomic number were determined and compared between all the specimens analyzed, using the program WinXCOM in the range of 10 to 200 keV. In all strains examined observed that the energy spectrum of x-rays transmitted through the BioOss has the mean energy slightly smaller than the others biomaterials for close thickness. The μ/ρ and Z eff of the biomaterials showed its dependence on photon energy and atomic number of the elements of the material analyzed. It is concluded according to the methodology employed in this study that the measurements of x-ray spectrum, μ/ρ and Z eff using biomaterials as attenuators confirmed that the thickness, density, composition of the samples, the incident photon energy are factors that determine the characteristics of radiation in a tissue or equivalent material. (Author)

  8. Are carboxyl groups the most acidic sites in amino acids? Gas-phase acidities, photoelectron spectra, and computations on tyrosine, p-hydroxybenzoic acid, and their conjugate bases.

    Science.gov (United States)

    Tian, Zhixin; Wang, Xue-Bin; Wang, Lai-Sheng; Kass, Steven R

    2009-01-28

    Deprotonation of tyrosine in the gas phase was found to occur preferentially at the phenolic site, and the conjugate base consists of a 70:30 mixture of phenoxide and carboxylate anions at equilibrium. This result was established by developing a chemical probe for differentiating these two isomers, and the presence of both ions was confirmed by photoelectron spectroscopy. Equilibrium acidity measurements