Uncertainties related to numerical methods for neutron spectra unfolding
International Nuclear Information System (INIS)
Glodic, S.; Ninkovic, M.; Adarougi, N.A.
1987-10-01
One of the often used techniques for neutron detection in radiation protection utilities is the Bonner multisphere spectrometer. Besides its advantages and universal applicability for evaluating integral parameters of neutron fields in health physics practices, the outstanding problems of the method are data analysis and the accuracy of the results. This paper briefly discusses some numerical problems related to neutron spectra unfolding, such as uncertainty of the response matrix as a source of error, and the possibility of real time data reduction using spectrometers. (author)
DANTE, Activation Analysis Neutron Spectra Unfolding by Covariance Matrix Method
International Nuclear Information System (INIS)
Petilli, M.
1981-01-01
1 - Description of problem or function: The program evaluates activation measurements of reactor neutron spectra and unfolds the results for dosimetry purposes. Different evaluation options are foreseen: absolute or relative fluxes and different iteration algorithms. 2 - Method of solution: A least-square fit method is used. A correlation between available data and their uncertainties has been introduced by means of flux and activity variance-covariance matrices. Cross sections are assumed to be constant, i.e. with variance-covariance matrix equal to zero. The Lagrange multipliers method has been used for calculating the solution. 3 - Restrictions on the complexity of the problem: 9 activation experiments can be analyzed. 75 energy groups are accepted
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
An Expansion Method to Unfold Proton Recoil Spectra
Energy Technology Data Exchange (ETDEWEB)
Kockum, J
1970-07-01
A method is given to obtain a good estimate of the input neutron spectrum from a pulse-height distribution measured with proportional counters filled with a hydrogenous gas. The method consists of expanding the sought estimate as a product of two functions where one is obtained by differentiating the pulse-height distribution and the other is a power series of the neutron energy. The coefficients of this series are determined by a least-squares fit of the calculated pulse-height distribution to the measured one. The method has been tested on pulse-height distributions obtained by calculations from a realistic neutron spectrum and response functions for a spherical counter 3. 94 cm in diameter and filled with 7 atm. of methane and 1 atm. of hydrogen, respectively. In the former case it is possible with the method described, to unfold pulse-height distributions up to a neutron energy of about 3 MeV to within 10 % of the input spectrum. The differentiating procedure included in the method ensures that all spectral details not smoothed out by the finite resolution of the counter, are kept in the spectrum estimate. A realistic estimate of the statistical uncertainty of each neutron spectrum value is given. Some of the possible systematical errors caused by uncertainties in input data have been investigated.
A high-resolution neutron spectra unfolding method using the Genetic Algorithm technique
Mukherjee, B
2002-01-01
The Bonner sphere spectrometers (BSS) are commonly used to determine the neutron spectra within various nuclear facilities. Sophisticated mathematical tools are used to unfold the neutron energy distribution from the output data of the BSS. This paper highlights a novel high-resolution neutron spectra-unfolding method using the Genetic Algorithm (GA) technique. The GA imitates the biological evolution process prevailing in the nature to solve complex optimisation problems. The GA method was utilised to evaluate the neutron energy distribution, average energy, fluence and equivalent dose rates at important work places of a DIDO class research reactor and a high-energy superconducting heavy ion cyclotron. The spectrometer was calibrated with a sup 2 sup 4 sup 1 Am/Be (alpha,n) neutron standard source. The results of the GA method agreed satisfactorily with the results obtained by using the well-known BUNKI neutron spectra unfolding code.
Influence of Neutron Spectra Unfolding Method on Fast Neutron Dose Determination
International Nuclear Information System (INIS)
Marinkovic, P.
1991-01-01
Full text: Accuracy of knowing the fast neutron spectra has great influence on equivalent dose determination. In usual fast neutron spectrum measurements with scintillation detectors based on proton recoil, the main difficulty is confidence of unfolding method. In former ones variance of obtained result is usually great and negative values are possible too, which does means that we don't now exactly is obtained neutron spectrum real one. The new unfolding method based on Shanon's information theory, which gives non-negative spectrum and relative low variance, is obtained and appropriate numerical code for application in fast neutron spectrometry based on proton recoil is realized. In this method principle of maximum entropy and maximum likelihood are used together. Unknown group density distribution functions, which are considered as desired normalized mean neutron group flux, are constl u cted using only constrain of knowing mean value. Obtained distributions are consistent to available information (counts in NCA from proton recoil), while being maximally noncommittal with respect to all other unknown circumstances. For maximum likelihood principle, distribution functions around mean value of counts in the channels of MCA are taken to be Gauss function shape. Optimal non-negative solution is searched by means of Lagrange parameter method. Nonlinear system of equations, is solved using gradient and Newton iterative algorithm. Error covariance matrix is obtained too. (author)
A method to unfold the efficiency of gaseous detectors exposed to broad X-ray spectra
International Nuclear Information System (INIS)
Almeida, Gevaldo L. de; Souza, Maria Ines S. de; Lopes, Ricardo T.
2000-01-01
A method to obtain the efficiency of a gaseous detector exposed to broad energy X-ray spectra was developed. It consists in the de-convolution of the integrated detector response using the shapes of those spectra as a tool to unfold the aimed detector efficiency curve. For this purpose, the spectra emitted by a X-ray tube under several anode voltages, were properly characterized through measurements with a NaI(Tl) spectrometer. A Lorentz function was then fitted to each of the spectra, and their parameters expressed as a function of the anode voltage, by using polynomial and gaussian fittings. The integral of the product of each Lorentz function, by another unknown Lorentz function, expressing the detector efficiency curve, represents the response of the detector for each anode tension, e.g., each X-ray spectrum. The symbolical integration of that product, produces a general function containing the unknown parameters of the unknown efficiency curve. A non-linear fitting of this general function, to the detector response points, as experimentally obtained, generates the aimed parameters for the efficiency curve. The final detector efficiency curve is obtained after normalization procedures. (author)
A method for unfolding high-energy scintillation gamma-ray spectra up to 8 MeV
International Nuclear Information System (INIS)
Dymke, N.; Hofmann, B.
1982-01-01
In unfolding a high-energy scintillation gamma-ray spectrum up to 8 MeV with the help of a response matrix, the means of linear algebra fail if the matrix is ill conditioned. In such cases, unfolding could be accomplished by means of a mathematical method based on a priori knowledge of the photon spectrum to be expected. The method which belongs to the class of regularization techniques was tested on in-situ gamma-ray spectra of 16 N recorded in a nuclear power plant near the primary circuit, using an 1.5 x 1.5 in. NaI(Tl) scintillation detector. For one regularized unfolding the results were presented in the form of an energy and a dose-rate spectrum. (author)
An iterative method for unfolding time-resolved soft x-ray spectra of laser plasmas
International Nuclear Information System (INIS)
Tang Yongjian; Shen Kexi; Xu Hepin
1991-01-01
Dante-recorded temporal waveforms have been unfolded by using Fast Fourier transformation (FFT) and the inverted convolution theorem of Fourier analysis. The conversion of the signals to time-dependent soft x-ray spectra is accomplished on the IBM-PC/XT-286 microcomputer system with the code DTSP including SAND II reported by W.N.Mcelory et al.. An amplitude-limited iterative and periodic smoothing technique has been developed in the code DTSP. Time-resolved soft x-ray spectra with sixteen time-cell, and time-dependent radiation, [T R (t)], have been obtained for hohlraum targets irradiated with laser beams (λ = 1.06 μm) on LF-12 in 1989
Energy Technology Data Exchange (ETDEWEB)
Hosseini, Seyed Abolfazl, E-mail: sahosseini@sharif.edu [Department of Energy Engineering, Sharif University of Technology, Tehran 8639-11365 (Iran, Islamic Republic of); Afrakoti, Iman Esmaili Paeen [Faculty of Engineering & Technology, University of Mazandaran, Pasdaran Street, P.O. Box: 416, Babolsar 47415 (Iran, Islamic Republic of)
2017-04-11
Accurate unfolding of the energy spectrum of a neutron source gives important information about unknown neutron sources. The obtained information is useful in many areas like nuclear safeguards, nuclear nonproliferation, and homeland security. In the present study, the energy spectrum of a poly-energetic fast neutron source is reconstructed using the developed computational codes based on the Group Method of Data Handling (GMDH) and Decision Tree (DT) algorithms. The neutron pulse height distribution (neutron response function) in the considered NE-213 liquid organic scintillator has been simulated using the developed MCNPX-ESUT computational code (MCNPX-Energy engineering of Sharif University of Technology). The developed computational codes based on the GMDH and DT algorithms use some data for training, testing and validation steps. In order to prepare the required data, 4000 randomly generated energy spectra distributed over 52 bins are used. The randomly generated energy spectra and the simulated neutron pulse height distributions by MCNPX-ESUT for each energy spectrum are used as the output and input data. Since there is no need to solve the inverse problem with an ill-conditioned response matrix, the unfolded energy spectrum has the highest accuracy. The {sup 241}Am-{sup 9}Be and {sup 252}Cf neutron sources are used in the validation step of the calculation. The unfolded energy spectra for the used fast neutron sources have an excellent agreement with the reference ones. Also, the accuracy of the unfolded energy spectra obtained using the GMDH is slightly better than those obtained from the DT. The results obtained in the present study have good accuracy in comparison with the previously published paper based on the logsig and tansig transfer functions. - Highlights: • The neutron pulse height distribution was simulated using MCNPX-ESUT. • The energy spectrum of the neutron source was unfolded using GMDH. • The energy spectrum of the neutron source was
The effect of the neutron spectra unfolding method on the fast neutron dose determination
International Nuclear Information System (INIS)
Marinkovic, P.; Zavaljevski, N.
1992-01-01
Based on Shanon's information theory, a new unfolding method which gives non-negative spectrum values and a relatively low variance, is proposed, and a numerical code suitable for application in fast neutron spectroscopy based on proton recoil is developed. The principles of maximum entropy and maximum likelihood are jointly applied. According to the principle of maximum likelihood, the distribution functions around the mean value of the counts in the MCA channels are assumed to be Gaussians. The Lagrange parameter method is applied in the search for an optimal non-negative solution. The nonlinear system of equations is solved using the gradient and Newton iterative algorithms. (orig.)
The effect of the neutron spectra unfolding method on the fast neutron dose determination
International Nuclear Information System (INIS)
Marinkovic, P.; Avdic, S.; Pesic, M.; Zavaljevski, N
1992-09-01
Based on Shanon's information theory, a new unfolding method which gives non-negative spectrum values and a relatively low variance, is proposed, and a numerical code suitable for application in fast neutron spectroscopy based on proton recoil is developed. The principles of maximum entropy and maximum likelihood are jointly applied. According to the principle of maximum likelihood, the distribution functions around the mean value of the counts in the MCA channels are assumed to be Gaussians. The Lagrange parameter method is applied in the search for an optimal non-negative solution. The nonlinear system of equations is solved using the gradient and Newton iterative algorithms. (author)
Fast neutron spectra unfolding with SAND-11 and maximum likelihoed methods
International Nuclear Information System (INIS)
Bondars, Kh.Ya.; Kamnev, V.A.; Lapenas, A.A.; Troshin, V.S.
1980-01-01
Mutual comparison of the methods SAND-II and maximal likeness for neutron spectra determination are represented. Spectra were restored according to the measures reaction rate of ten activation detectors using the device B-2 of the reactor BR-5 behind two thicknesses of steel-graphite shielding: Z=6.5 cm and Z=42.5 cm. The influence of earlier information on the results of neutron spectra determination was studied. Differential and integral energy dependences of neutron flux density for three initial spectra and two cross section libraries (BGS-1 and ZACRSS) are presented. The both methods yield close differential spectra (discrepancies < 10 %) when identical cross section libraries and reference spectra are used
Dante-unfolding code for energy spectra evaluation
International Nuclear Information System (INIS)
Petilli, M.
1979-01-01
The code DANTE, using the last square method in unfolding for dosimetry purpose, solves the neutron spectra evaluation problem starting by activity measurements. The code DANTE introduced for the first time the correlation between available data by mean of flux and activity variance-covariance matrices and the error propagation. In the present report the solution method is detailed described
NEUPAC, Experimental Neutron Spectra Unfolding with Sensitivities
International Nuclear Information System (INIS)
Sasaki, Makoto; Nakazawa, Masaharu
1986-01-01
1 - Description of problem or function: The code is able to determine the integral quantities and their sensitivities, together with an estimate of the unfolded spectrum and integral quantities. The code also performs a chi-square test of the input/output data, and contains many options for the calculational routines. 2 - Method of solution: The code is based on the J1-type unfolding method, and the estimated neutron flux spectrum is obtained as its solution. 3 - Restrictions on the complexity of the problem: The maximum number of energy groups used for unfolding is 620. The maximum number of reaction rates and the window functions given as input is 20. The total storage requirement depends on the amount of input data
Neutron spectra unfolding in Bonner spheres spectrometry using neural networks
International Nuclear Information System (INIS)
Kardan, M.R.; Setayeshi, S.; Koohi-Fayegh, R.; Ghiassi-Nejad, M.
2003-01-01
The neural network method has been used for the unfolding of neutron spectra in neutron spectrometry by Bonner spheres. A back propagation algorithm was used for training of neural networks 4mm x 4 mm bare LiI(Eu) and in a polyethylene sphere set: 2, 3, 4, 5, 6, 7, 8, 10, 12, 18 inch diameter have been used for unfolding of neutron spectra. Neural networks were trained by 199 sets of neutron spectra, which were subdivided into 6, 8, 10, 12, 15 and 20 energy bins and for each of them an appropriate neural network was designed and trained. The validation was performed by the 21 sets of neutron spectra. A neural network with 10 energy bins which had a mean value of error of 6% for dose equivalent estimation of spectra in the validation set showed the best results. The obtained results show that neural networks can be applied as an effective method for unfolding neutron spectra especially when the main target is neutron dosimetry. (author)
GRETEL, Ge(Li) Gamma Spectra Unfolding
International Nuclear Information System (INIS)
1975-01-01
1 - Nature of physical problem solved: The program performs the quantitative analysis of gamma-ray spectra obtained by Ge(Li) detectors, using special libraries which are prepared for each particular problem. 2 - Method of solution: The computer routines which detect and evaluate peak areas perform the following operations: - local smoothing of the spectrum; - first derivative of the smoothed spectrum, - peak location according to the change of sign of the first derivative; - computation of the net area of each peak found
A genetic algorithm based method for neutron spectrum unfolding
International Nuclear Information System (INIS)
Suman, Vitisha; Sarkar, P.K.
2013-03-01
An approach to neutron spectrum unfolding based on a stochastic evolutionary search mechanism - Genetic Algorithm (GA) is presented. It is tested to unfold a set of simulated spectra, the unfolded spectra is compared to the output of a standard code FERDOR. The method was then applied to a set of measured pulse height spectrum of neutrons from the AmBe source as well as of emitted neutrons from Li(p,n) and Ag(C,n) nuclear reactions carried out in the accelerator environment. The unfolded spectra compared to the output of FERDOR show good agreement in the case of AmBe spectra and Li(p,n) spectra. In the case of Ag(C,n) spectra GA method results in some fluctuations. Necessity of carrying out smoothening of the obtained solution is also studied, which leads to approximation of the solution yielding an appropriate solution finally. Few smoothing techniques like second difference smoothing, Monte Carlo averaging, combination of both and gaussian based smoothing methods are also studied. Unfolded results obtained after inclusion of the smoothening criteria are in close agreement with the output obtained from the FERDOR code. The present method is also tested on a set of underdetermined problems, the outputs of which is compared to the unfolded spectra obtained from the FERDOR applied to a completely determined problem, shows a good match. The distribution of the unfolded spectra is also studied. Uncertainty propagation in the unfolded spectra due to the errors present in the measurement as well as the response function is also carried out. The method appears to be promising for unfolding the completely determined as well as underdetermined problems. It also has provisions to carry out the uncertainty analysis. (author)
Neutron spectra unfolding with maximum entropy and maximum likelihood
International Nuclear Information System (INIS)
Itoh, Shikoh; Tsunoda, Toshiharu
1989-01-01
A new unfolding theory has been established on the basis of the maximum entropy principle and the maximum likelihood method. This theory correctly embodies the Poisson statistics of neutron detection, and always brings a positive solution over the whole energy range. Moreover, the theory unifies both problems of overdetermined and of underdetermined. For the latter, the ambiguity in assigning a prior probability, i.e. the initial guess in the Bayesian sense, has become extinct by virtue of the principle. An approximate expression of the covariance matrix for the resultant spectra is also presented. An efficient algorithm to solve the nonlinear system, which appears in the present study, has been established. Results of computer simulation showed the effectiveness of the present theory. (author)
Influence of cross-section structure on unfolded neutron spectra
International Nuclear Information System (INIS)
Ertek, C.; Vlasov, M.F.; Cross, B.; Smith, P.M.
1979-01-01
The influence of cross-section structure on neutron spectra unfolded by multiple foil activation technique, SAND-II case, has been studied. For three reactions with evident structure in neutron cross-section above threshold: 27Al(n,α)24Na, 31P(n,p)31Si and 32S(n,p)32P, two remarkably different sets of evaluated data were selected from the available evaluations; one set of data was ''smooth'', the structure having been averaged over by a smooth curve; the other set was ''sharp'' with structure given in detail. These data were used in unfolding procedure together with other reactions, the same in both cases (as well as input spectra and measured reaction rates). It was found that during unfolding calculations less iteration steps were needed to unfold the neutron flux spectrum with the set of ''sharp'' data. In case of ''smooth'' data it was difficult to obtain an agreement between measured and calculated activity values even by increasing the number of iteration steps. Contrary to expectations, considerable deformation of unfolded neutron flux spectrum has been observed in the case of the ''smooth'' data set. (author)
RDANN a new methodology to solve the neutron spectra unfolding problem
International Nuclear Information System (INIS)
Ortiz R, J.M.; Martinez B, M.R.; Vega C, H.R.
2006-01-01
The optimization processes known as Taguchi method and DOE methodology are applied to the design, training and testing of Artificial Neural Networks in the neutron spectrometry field, which offer potential benefits in the evaluation of the behavior of the net as well as the ability to examine the interaction of the weights and neurons inside the same one. In this work, the Robust Design of Artificial Neural Networks methodology is used to solve the neutron spectra unfolding problem, designing, training and testing an ANN using a set of 187 neutron spectra compiled by the International Atomic Energy Agency, to obtain the better neutron spectra unfolded from the Bonner spheres spectrometer's count rates. (Author)
A linear iterative unfolding method
International Nuclear Information System (INIS)
László, András
2012-01-01
A frequently faced task in experimental physics is to measure the probability distribution of some quantity. Often this quantity to be measured is smeared by a non-ideal detector response or by some physical process. The procedure of removing this smearing effect from the measured distribution is called unfolding, and is a delicate problem in signal processing, due to the well-known numerical ill behavior of this task. Various methods were invented which, given some assumptions on the initial probability distribution, try to regularize the unfolding problem. Most of these methods definitely introduce bias into the estimate of the initial probability distribution. We propose a linear iterative method (motivated by the Neumann series / Landweber iteration known in functional analysis), which has the advantage that no assumptions on the initial probability distribution is needed, and the only regularization parameter is the stopping order of the iteration, which can be used to choose the best compromise between the introduced bias and the propagated statistical and systematic errors. The method is consistent: 'binwise' convergence to the initial probability distribution is proved in absence of measurement errors under a quite general condition on the response function. This condition holds for practical applications such as convolutions, calorimeter response functions, momentum reconstruction response functions based on tracking in magnetic field etc. In presence of measurement errors, explicit formulae for the propagation of the three important error terms is provided: bias error (distance from the unknown to-be-reconstructed initial distribution at a finite iteration order), statistical error, and systematic error. A trade-off between these three error terms can be used to define an optimal iteration stopping criterion, and the errors can be estimated there. We provide a numerical C library for the implementation of the method, which incorporates automatic
Unfolding of neutron spectra from Godiva type critical assemblies
International Nuclear Information System (INIS)
Harvey, J.T.; Meason, J.L.; Wright, H.L.
1976-01-01
The results from three experiments conducted at the White Sands Missile Range Fast Burst Reactor Facility are discussed. The experiments were designed to measure the ''free-field'' neutron leakage spectrum and the neutron spectra from mildly perturbed environments. SAND-II was used to calculate the neutron spectrum utilizing several different trial input spectra for each experiment. Comparisons are made between the unfolded neutron spectrum for each trial input on the basis of the following parameters: average neutron energy (above 10 KeV), integral fluence (above 10 KeV), spectral index and the hardness parameter, phi/sub eq//phi
Unfolding neutron spectra obtained from BS–TLD system using genetic algorithm
International Nuclear Information System (INIS)
Santos, J.A.L.; Silva, E.R.; Ferreira, T.A.E; Vilela, E.C.
2012-01-01
Due to the variability of neutron spectrum within the same environment, it is essential that the spectral distribution as a function of energy should be characterized. The precise information allows radiological quantities establishment related to that spectrum, but it is necessary that a spectrometric system covers a large interval of energy and an unfolding process is appropriate. This paper proposes use of a technique of Artificial Intelligence (AI) called genetic algorithm (GA), which uses bio-inspired mathematical models with the implementation of a specific matrix to unfolding data obtained from a combination of TLDs embedded in a BS system to characterize the neutron spectrum as a function of energy. The results obtained with this method were in accordance with reference spectra, thus enabling this technique to unfold neutron spectra with the BS–TLD system. - Highlights: ► The unfolding code used the artificial intelligence technique called genetic algorithms. ► A response matrix specific to the unfolding data obtained with the BS–TLD system is used by the AGLN. ► The observed results demonstrate the potential use of genetic algorithms in solving complex nuclear problems.
FERDO/FERD, Unfolding of Pulse-Height Spectrometer Spectra
International Nuclear Information System (INIS)
Rust, B.W.; Ingersoll, D.T.; Burrus, W.R.
1985-01-01
1 - Description of problem or function: FERDO and FERD are unfolding codes which can be used to correct observed pulse-height distributions for the non-ideal response of a pulse-height spectrometer or to solve poorly conditioned linear equations. 2 - Method of solution: It is assumed that the response of the spectrometer is given by Ax = b, where A is the spectrometer response function matrix, x is the unknown spectrum, and b is the pulse-height distribution. FERDO does not resolve directly for x but instead solves for p = Wx, where W is a 'window function matrix'. Typically, W is the resolution function of an ideal spectrometer which has a single Gaussian response. The effective resolution of the unfolding solution may be varied by the choice of W. Confidence intervals are found for each element of the solution p
RDANN a new methodology to solve the neutron spectra unfolding problem
Energy Technology Data Exchange (ETDEWEB)
Ortiz R, J.M.; Martinez B, M.R.; Vega C, H.R. [UAZ, Av. Ramon Lopez Velarde No. 801, 98000 Zacatecas (Mexico)
2006-07-01
The optimization processes known as Taguchi method and DOE methodology are applied to the design, training and testing of Artificial Neural Networks in the neutron spectrometry field, which offer potential benefits in the evaluation of the behavior of the net as well as the ability to examine the interaction of the weights and neurons inside the same one. In this work, the Robust Design of Artificial Neural Networks methodology is used to solve the neutron spectra unfolding problem, designing, training and testing an ANN using a set of 187 neutron spectra compiled by the International Atomic Energy Agency, to obtain the better neutron spectra unfolded from the Bonner spheres spectrometer's count rates. (Author)
Hackstock, Philip
2016-01-01
The results of a three months summer project from July 4th 2016 to September 23rd are presented in this summer student report.\\\\ The method presented in the paper\\footnote{\\url{http://www.sciencedirect.com/science/article/pii/S0168900215000406}} on densities mixture unfolding by Nikolay Gagunashvili and its software implementation were studied. A mind map flowchart, plotting macros and documentation were produced and while an 18 fold performance boost trough parallelization could be achieved, the verdict on the applicability of this method for heavy ion jet spectra in the ALICE experiment remains inconclusive. This is mainly due to a lack of time and complexity of the method and its implementation.
JADSPE, Multi-Channel Gamma Spectra Unfolding Program
International Nuclear Information System (INIS)
Rikovska, J.; Stejskalova, E.
2005-01-01
1 - Description of program or function: JADSPE is a package of eight programs to process multi-channel gamma-ray spectra. The programs can be used to: - locate automatically spectral peaks and calculate their positions, areas, and full widths at half maximum (FWHM); - plot the spectra on a CALCOMP plotter, TEKTRONIX terminal or a line printer; - add or subtract several spectra with the possibility of adjusting either their start and end channels or the maxima of the chosen corresponding peaks. The JADSPE package comprises the following programs: - SPECTF: automatic location of peaks and calculation of their positions, areas and FWHMS. The standard deviations of peak parameters are also determined, and each evaluated region is plotted on the line printer. - SPECT1: The areas and FWHMs are calculated for peaks whose positions are known beforehand. The standard deviations of calculated parameters are also determined, and each evaluated region is plotted on the line printer. - PLOCHA: The peak net area is calculated by summing the channel contents in specified regions and by subtracting a linear background. - GRAPH: Spectrum plotting on the line printer. - PLTNEW: Spectrum plotting on CALCOMP plotter or on TEKTRONIX terminal. - SUMDIF: The channel contents of several gamma-ray spectra are added or subtracted. - SSPFP: The channel contents of several gamma-ray spectra are added with adjustment of the maxima of specified peaks. - SOUCET: The channel contents of several gamma-ray spectra are added with the adjustment of start and end channels of the spectra. 2 - Method of solution: Non-linear least-square fit. 3 - Restrictions on the complexity of the problem: The full energy peaks are approximated by a symmetrical Gaussian function and the underlying background is approximated by a first-order polynomial. A fixed spectrum length of 4096 channels is assumed. Maxima of: - number of peaks in one multiplet: 9; - number of peaks identified by the automatic search procedure
Unfolding neutron spectra with BS-TLD system using genetic algorithms
International Nuclear Information System (INIS)
Santos, Joelan A.L.; Silva, Everton R.; Vilela, Eudice C.
2011-01-01
Due to the variability of neutron spectrum within the same environment, it is essential that the spectral distribution as function of energy to be characterized. To perform this task, the neutron spectrometer has a primary role in determining the neutron flux (Φ E (E)). Precise information allows radiological quantities establishment related to that spectrum but it is necessary, however, a series of steps with a spectrometric system that can cover a large interval of energy and whose answer is isotropic. The most widely used for accomplishing this task is the spectrometric Bonner spheres system. One of the biggest problems related to neutron spectrometry is the process of data analysis, known as unfolding. Most of the work undertaken to implement new techniques of this process, using data obtained with the scintillator 6 LiI(I). However, characteristics related to the dead time make it not be so effective when used in high flow neutron fields. An alternative to this problem is the use of thermoluminescent detectors (TLD), but the codes used do not provide a more specific response matrix to unfolding the information obtained through these materials, which makes the development of a specific response matrix important to adequately characterize the response obtained by them. This paper proposes using a technique of artificial intelligence called genetic algorithm, which uses bio-inspired mathematical models and through the implementation of a specific matrix to unfolding data obtained from a combination of TLDs embedded in a system of Bonner spheres, such as thermal neutron detectors, to characterize the neutron spectrum as a function of energy. The results obtained with this method were in accordance with reference spectra, thus enables of this technique to unfolding neutrons spectra with BS-TLD system. (author)
Unfolding neutron spectra with BS-TLD system using genetic algorithms
Energy Technology Data Exchange (ETDEWEB)
Santos, Joelan A.L., E-mail: jasantos@cnen.gov.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear; Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil); Silva, Everton R. [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Centro de Informatica; Ferreira, Tiago A.E. [Universidade Federal Rural de Pernambuco (UFRPE), Recife, PE (Brazil). Dept. de Estatistica e Informatica; Fonseca, Evaldo S. [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil); Vilela, Eudice C., E-mail: ecvilela@cnen.gov.br [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil)
2011-07-01
Due to the variability of neutron spectrum within the same environment, it is essential that the spectral distribution as function of energy to be characterized. To perform this task, the neutron spectrometer has a primary role in determining the neutron flux ({Phi}{sub E}(E)). Precise information allows radiological quantities establishment related to that spectrum but it is necessary, however, a series of steps with a spectrometric system that can cover a large interval of energy and whose answer is isotropic. The most widely used for accomplishing this task is the spectrometric Bonner spheres system. One of the biggest problems related to neutron spectrometry is the process of data analysis, known as unfolding. Most of the work undertaken to implement new techniques of this process, using data obtained with the scintillator {sup 6}LiI(I). However, characteristics related to the dead time make it not be so effective when used in high flow neutron fields. An alternative to this problem is the use of thermoluminescent detectors (TLD), but the codes used do not provide a more specific response matrix to unfolding the information obtained through these materials, which makes the development of a specific response matrix important to adequately characterize the response obtained by them. This paper proposes using a technique of artificial intelligence called genetic algorithm, which uses bio-inspired mathematical models and through the implementation of a specific matrix to unfolding data obtained from a combination of TLDs embedded in a system of Bonner spheres, such as thermal neutron detectors, to characterize the neutron spectrum as a function of energy. The results obtained with this method were in accordance with reference spectra, thus enables of this technique to unfolding neutrons spectra with BS-TLD system. (author)
RICKI, Interactive Gamma Spectra Unfolding with Isotope Identification
International Nuclear Information System (INIS)
Proctor, A.E.
1990-01-01
1 - Description of program or function: RICKI is an interactive program for analysis of gamma spectra containing one or more peaks with possible multiplets. Algorithms are incorporated for peak fitting, analysis, and nuclide identification. Comprehensive output keeps the user informed of the analysis as it proceeds and presents the results. User-selectable options for plotting and neutron activation analysis are available to control this analysis. RICKI was developed to analyze spectra from examinations of severe fuel damage specimens. Two features included to streamline the analysis of Three Mile Island (TMI) core bore data are the edit of averaged activities and the output file created for generating a spreadsheet. Activity editing allows the user to select which gamma lines are used for a specific nuclide in average activity calculations. Contributions from peak areas which result from overlapping lines of two or more nuclides may be removed. For each averaged activity an edited activity file record is written containing the nuclide name, averaged activity, activity standard deviation, scan start position, and scan end position. 2 - Method of solution: The peak search algorithm utilizes an optimized second derivative filter for efficient and reliable determination of peak location. A linear Gaussian fitting technique, which is a modified version of Mukoyama's linear least squares fitting method in which the centroid, sigma, and peak height are free parameters, is used to calculate peak areas. An estimated background is computed for each peak using Gunnink's method. Nuclide activities are computed by matching centroids with nuclide library entries and averaging the activity calculated for each matching peak. 3 - Restrictions on the complexity of the problem - Maxima of: 500 gamma library entries, 80 peaks/spectrum
Review of unfolding methods for neutron flux dosimetry
International Nuclear Information System (INIS)
Stallmann, F.W.; Kam, F.B.K.
1975-01-01
The primary method in reactor dosimetry is the foil activation technique. To translate the activation measurements into neutron fluxes, a special data processing technique called unfolding is needed. Some general observations about the problems and the reliability of this approach to reactor dosimetry are presented. Current unfolding methods are reviewed. 12 references. (auth)
International Nuclear Information System (INIS)
Mlynar, Jan; Adams, John M.; Bertalot, Luciano; Conroy, Sean
2005-01-01
At JET, the NE213 liquid scintillator is being validated as a diagnostic tool for spectral measurements of neutrons emitted from the plasma. Neutron spectra have to be unfolded from the measured pulse-height spectra, which is an ill-conditioned problem. Therefore, use of two independent unfolding methods allows for less ambiguity on the interpretation of the data. In parallel to the routine algorithm MAXED based on the Maximum Entropy method, the Minimum Fisher Regularisation (MFR) method has been introduced at JET. The MFR method, known from two-dimensional tomography applications, has proved to provide a new transparent tool to validate the JET neutron spectra measured with the NE213 liquid scintillators. In this article, the MFR method applicable to spectra unfolding is briefly explained. After a mention of MFR tests on phantom spectra experimental neutron spectra are presented that were obtained by applying MFR to NE213 data in selected JET experiments. The results tend to confirm MAXED observations
COOLC, Ne-213 Liquid Scintillation Detector Neutron Spectra Unfolding
International Nuclear Information System (INIS)
1971-01-01
1 - Nature of physical problem solved: COOLC is designed to calculate a neutron energy spectrum from a pulse-height spectrum produced by a detector system using the liquid scintillator NE-213. 2 - Method of solution: The program estimates the counts which would be observed in an ideal detector system having a response which is specified by the user. The solution implicitly takes into account the non-negativity of the desired neutron spectrum. The solution is obtained by finding a nearly optimal combination of slices through the spectrometer response functions such that their sum approximates the response of a channel of the ideal analyzer, and then uses the coefficients so determined to obtain an estimate of the desired neutron spectrum. 3 - Restrictions on the complexity of the problem: There are none noted
Unfolding methods in high-energy physics experiments
International Nuclear Information System (INIS)
Blobel, V.
1985-01-01
Distributions measured in high-energy physics experiments are often distorted or transformed by limited acceptance and finite resolution of the detectors. The unfolding of measured distributions is an important, but due to inherent instabilities a very difficult problem. Methods for unfolding, applicable for the analysis of high-energy physics experiments, and their properties are discussed. An introduction is given to the method of regularization. (orig.)
Unfolding methods in high-energy physics experiments
International Nuclear Information System (INIS)
Blobel, V.
1984-12-01
Distributions measured in high-energy physics experiments are often distorted or transformed by limited acceptance and finite resolution of the detectors. The unfolding of measured distributions is an important, but due to inherent instabilities a very difficult problem. Methods for unfolding, applicable for the analysis of high-energy physics experiments, and their properties are discussed. An introduction is given to the method of regularization. (orig.)
Lotfalizadeh, F.; Faghihi, R.; Bahadorzadeh, B.; Sina, S.
2017-07-01
Neutron spectrometry using a single-sphere containing dosimeters has been developed recently, as an effective replacement for Bonner sphere spectrometry. The aim of this study is unfolding the neutron energy spectra using GRNN artificial neural network, from the response of thermoluminescence dosimeters, TLDs, located inside a polyethylene sphere. The spectrometer was simulated using MCNP5. TLD-600 and TLD-700 dosimeters were simulated at different positions in all directions. Then the GRNN was used for neutron spectra prediction, using the TLDs' readings. Comparison of spectra predicted by the network with the real spectra, show that the single-sphere dosimeter is an effective instrument in unfolding neutron spectra.
ZZ DOSCROS, Neutron Cross-Section Library for Spectra Unfolding and Integral Parameter Evaluation
International Nuclear Information System (INIS)
Zijp, Willem L.; Nolthenius, Henk J.; Rieffe, Henk Ch.
1987-01-01
1 - Description of problem or function: Format: SAND-II; Number of groups: 640 fine group cross section values; Nuclides: Li, B, F, Na, Mg, Al, S, Sc, Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn, As, Br, Nb, Mo, Rh, Pd, Ag, In, Sb, I, Cs, La, Eu, Sm, Dy, Lu, Ta, W, Re, Au, Th, U, Np, Pu. Origin: ENDF/B-V mainly, ENDF/B-IV, INDL/V. This library forms in combination with the DAMSIG81 library a convenient source of evaluated energy dependent cross section sets which may be used in the determination of neutron spectra by means of adjustment (or unfolding) procedures or which can be used for the determination of integral parameters (such as damage-to-activation ratio) useful in characterising the neutron spectra. The energy dependent fine group cross section data are presented in a 640 group structure of the SAND-II type. This group structure has 45 energy groups per energy decade below 1 MeV and a group width of 100 KeV above 1 MeV. The total energy span of this group structure is from 10 -10 MeV to 20 MeV. The library has the SAND-II format, which implies that a special part of the library has to contain cover cross section data sets. These cross section data sets are required in the SAND-II program for taking into account the influence of special detector surroundings which may be used during an irradiation. 2 - Method of solution: The selection of the reactions from the evaluated nuclear data libraries was determined by various properties of the reactions for neutron metrology. For this reason all the well- known reactions of the ENDF/B-V dosimetry file are included but these data are supplemented with cross section sets for less well known metrology reactions which may become of interest
NEWSPEC: A computer code to unfold neutron spectra from Bonner sphere data
International Nuclear Information System (INIS)
Lemley, E.C.; West, L.
1996-01-01
A new computer code, NEWSPEC, is in development at the University of Arkansas. The NEWSPEC code allows a user to unfold, fold, rebin, display, and manipulate neutron spectra as applied to Bonner sphere measurements. The SPUNIT unfolding algorithm, a new rebinning algorithm, and the graphical capabilities of Microsoft (MS) Windows and MS Excel are utilized to perform these operations. The computer platform for NEWSPEC is a personal computer (PC) running MS Windows 3.x or Win95, while the code is written in MS Visual Basic (VB) and MS VB for Applications (VBA) under Excel. One of the most useful attributes of the NEWSPEC software is the link to Excel allowing additional manipulation of program output or creation of program input
Catalogue of response spectra for unfolding in situ gamma-ray pulse-height distributions
International Nuclear Information System (INIS)
Dymke, N.
1982-01-01
To unfold in situ gamma-ray pulse-height distributions by means of a response matrix technique, the matrix must be in keeping with the measurement geometry, detector size, and energy range to be covered by the measurements. A methodology has been described for determination of standard gamma-ray spectra needed in deriving response matrices and a spectrum catalogue compiled containing graphs and data for the 0-3 MeV (4 x 4 in. NaI(Tl)) and 0-8 MeV (1.5 x 1.5 in. NaI(Tl)) ranges. (author)
International Nuclear Information System (INIS)
Kim, Bong Hwan
2006-01-01
Neutron field spectrometry using multi spheres such as Bonner Spheres (BS) has been almost essential in radiation protection dosimetry for a long time at workplace in spite of poor energy resolution because it is not asking the fine energy resolution but requiring easy operation and measurement performance over a wide range of energy interested. KAERI has developed and used extended BS system based on a LiI(Eu) scintillator as the representative neutron spectrometry system for workplace monitoring as well as for the quantification of neutron calibration fields such as those recommended by ISO 8529. Major topics in using BS are how close the unfolded spectra is the real one and to minimize the interference of gamma radiation in neutron/gamma mixed fields in case of active instrument such as a BS with a LiI(Eu) scintillator. The former is related with choosing a priori information when unfolding the measured data and the latter is depend on how to discriminate it in intense gamma radiation fields. Influence of a priori information in unfolding and effect of counting loss due to pile-up of signals for the KAERI BS system were investigated analyzing the spectral measurement results of Scattered Neutron Calibration Fields (SNCF)
An unfolding method for high energy physics experiments
International Nuclear Information System (INIS)
Blobel, V.
2002-06-01
Finite detector resolution and limited acceptance require one to apply unfolding methods in high energy physics experiments. Information on the detector resolution is usually given by a set of Monte Carlo events. Based on the experience with a widely used unfolding program (RUN) a modified method has been developed. The first step of the method is a maximum likelihood fit of the Monte Carlo distributions to the measured distribution in one, two or three dimensions; the finite statistics of the Monte Carlo events is taken into account by the use of Barlow's method with a new method of solution. A clustering method is used before combining bins in sparsely populated areas. In the second step a regularization is applied to the solution, which introduces only a small bias. The regularization parameter is determined from the data after a diagonalization and rotation procedure. (orig.)
International Nuclear Information System (INIS)
McCracken, A.K.; Packwood, A.
1978-01-01
Neutron spectroscopy in a favourable environment can yield without supporting calculations a wealth of spectral detail which cannot be approached by the multiple foil analysis (MFA) method. On the other hand in hostile environments only MFA methods are available and they require validation and/or improvement by exposing them to comparison with other types of measurement and definitive calculation in tightly controlled test neutron spectra. This paper considers some problems related to MFA unfolding of flux spectra, systematic and random errors in detector measurements and the choice of detectors which will be of maximum use in all environments of current interest
Many channel spectrum unfolding
International Nuclear Information System (INIS)
Najzer, M.; Glumac, B.; Pauko, M.
1980-01-01
The principle of the ITER unfolding code as used for the many channel spectrum unfolding is described. Its unfolding ability is tested on seven typical neutron spectra. The effect of the initial spectrum approximation upon the solution is discussed
Spectrum unfolding by the least-squares methods
International Nuclear Information System (INIS)
Perey, F.G.
1977-01-01
The method of least squares is briefly reviewed, and the conditions under which it may be used are stated. From this analysis, a least-squares approach to the solution of the dosimetry neutron spectrum unfolding problem is introduced. The mathematical solution to this least-squares problem is derived from the general solution. The existence of this solution is analyzed in some detail. A chi 2 -test is derived for the consistency of the input data which does not require the solution to be obtained first. The fact that the problem is technically nonlinear, but should be treated in general as a linear one, is argued. Therefore, the solution should not be obtained by iteration. Two interpretations are made for the solution of the code STAY'SL, which solves this least-squares problem. The relationship of the solution to this least-squares problem to those obtained currently by other methods of solving the dosimetry neutron spectrum unfolding problem is extensively discussed. It is shown that the least-squares method does not require more input information than would be needed by current methods in order to estimate the uncertainties in their solutions. From this discussion it is concluded that the proposed least-squares method does provide the best complete solution, with uncertainties, to the problem as it is understood now. Finally, some implications of this method are mentioned regarding future work required in order to exploit its potential fully
On unfolding counting-rate spectra of recoil-proton neutron detectors
International Nuclear Information System (INIS)
Yeivin, Yehuda
1983-01-01
This note proposes a possible scheme for unfolding recoil-proton neutron detector data, in which at first the undistorted proton source spectrum is derived. The main argument in favour of this scheme is that, compared with the conventional scheme, it necessitates somewhat weaker assumptions with respect to the unknown spectrum above the detector's upper energy cutoff, and would therefore be more reliable. We also demonstrate a simple, elementary proof of the wall effect correction for spherical detectors, and, in order to gain insight of the potential merits of the proposed unfolding scheme, illustrate our main argument by considering a hypothetic linear range-energy relation, in which case complete unfolding becomes possible with no assumptions at all on the proton spectrum above the cutoff energy. (author)
SAMPO80, Ge(Li) Detector Gamma Spectra Unfolding with Isotope Identification
International Nuclear Information System (INIS)
Koskelo, M.J.; Aarnio, P.A.; Routti, J.T.
1998-01-01
1 - Description of problem or function: Analysis of gamma spectra measured with Ge(Li) or HPGe detectors. 2 - Method of solution: - Shape calibration using a non-linear least squares algorithm with a variable metric method. - Peak location with a smoothed second difference method. - Peak area calculation with a linear least squares fit to predefined peak shapes. - Nuclide identification with a linear least squares fit based on associated lines. 3 - Restrictions on the complexity of the problem: Number of shape calibration points allowed: 20; Number of energy calibration points allowed: 20; Number of efficiency calibration points allowed: 20; Maximum number of found peaks: 100; Maximum number of fitted peaks: 100; Maximum number of peaks in a multiplet: 5; Maximum number of channels in a fitting interval: 50; Maximum number of peaks for nuclide identification: 80; Maximum number of identified nuclides: 30; Maximum number of lines per nuclide: 30
Energy Technology Data Exchange (ETDEWEB)
Morhac, M. E-mail: fyzimiro@savba.skfyzimiro@flnr.jinr.ru; Matousek, V. E-mail: matousek@savba.sk; Kliman, J.; Krupa, L.L.; Jandel, M
2003-04-21
The efficient algorithms to analyze multiparameter {gamma}-ray spectra are presented. They allow to search for peaks, to separate peaks from background, to improve the resolution and to fit 1-, 2-, 3-parameter {gamma}-ray spectra.
Spectrum unfolding in X-ray spectrometry using the maximum entropy method
International Nuclear Information System (INIS)
Fernandez, Jorge E.; Scot, Viviana; Di Giulio, Eugenio
2014-01-01
The solution of the unfolding problem is an ever-present issue in X-ray spectrometry. The maximum entropy technique solves this problem by taking advantage of some known a priori physical information and by ensuring an outcome with only positive values. This method is implemented in MAXED (MAXimum Entropy Deconvolution), a software code contained in the package UMG (Unfolding with MAXED and GRAVEL) developed at PTB and distributed by NEA Data Bank. This package contains also the code GRAVEL (used to estimate the precision of the solution). This article introduces the new code UMESTRAT (Unfolding Maximum Entropy STRATegy) which applies a semi-automatic strategy to solve the unfolding problem by using a suitable combination of MAXED and GRAVEL for applications in X-ray spectrometry. Some examples of the use of UMESTRAT are shown, demonstrating its capability to remove detector artifacts from the measured spectrum consistently with the model used for the detector response function (DRF). - Highlights: ► A new strategy to solve the unfolding problem in X-ray spectrometry is presented. ► The presented strategy uses a suitable combination of the codes MAXED and GRAVEL. ► The applied strategy provides additional information on the Detector Response Function. ► The code UMESTRAT is developed to apply this new strategy in a semi-automatic mode
Catalogue to select the initial guess spectrum during unfolding
Vega-Carrillo, H R
2002-01-01
A new method to select the initial guess spectrum is presented. Neutron spectra unfolded from Bonner sphere data are dependent on the initial guess spectrum used in the unfolding code. The method is based on a catalogue of detector count rates calculated from a set of reported neutron spectra. The spectra of three isotopic neutron sources sup 2 sup 5 sup 2 Cf, sup 2 sup 3 sup 9 PuBe and sup 2 sup 5 sup 2 Cf/D sub 2 O, were measured to test the method. The unfolding was carried out using the three initial guess options included in the BUNKIUT code. Neutron spectra were also calculated using MCNP code. Unfolded spectra were compared with those calculated; in all the cases our method gives the best results.
Simulation study on unfolding methods for diagnostic X-rays and mixed gamma rays
International Nuclear Information System (INIS)
Hashimoto, Makoto; Ohtaka, Masahiko; Ara, Kuniaki; Kanno, Ikuo; Imamura, Ryo; Mikami, Kenta; Nomiya, Seiichiro; Onabe, Hideaki
2009-01-01
A photon detector operating in current mode that can sense X-ray energy distribution has been reported. This detector consists of a row of several segment detectors. The energy distribution is derived using an unfolding technique. In this paper, comparisons of the unfolding techniques among error reduction, spectrum surveillance, and neural network methods are discussed through simulation studies on the detection of diagnostic X-rays and gamma rays emitted by a mixture of 137 Cs and 60 Co. For diagnostic X-ray measurement, the spectrum surveillance and neural network methods appeared promising, while the error reduction method yielded poor results. However, in the case of measuring mixtures of gamma rays, the error reduction method was both sufficient and effective. (author)
Use of the foil activation method with arbitrary trial functions to determine neutron energy spectra
International Nuclear Information System (INIS)
Kelly, J.G.; Vehar, D.W.
1987-01-01
Neutron Spectra have been measured by the foil activation method in thirteen different environments in and around the Sandia Pulsed Reactor (SPR-III), the White Sands Missile Range FBR, and the Annular Core Research Reactor (ACRR). The unfolded spectra were obtained by using the SANDII code in a manner which was not dependent on the initial trial. This altered technique is, therefore, better suited for the determination of spectra in environments that are difficult to predict by calculation, and it tends to reveal features that may be biased out by the use of standard trial functions
Li, Xianchan; Zheng, Wei; Zhang, Limin; Yu, Ping; Lin, Yuqing; Su, Lei; Mao, Lanqun
2009-10-15
This study demonstrates a facile and effective electrochemical method for investigation of hemoglobin (Hb) unfolding based on the electrochemical redox property of heme groups in Hb at bare glassy carbon (GC) electrodes. In the native state, the heme groups are deeply buried in the hydrophobic pockets of Hb with a five-coordinate high-spin complex and thus show a poor electrochemical property at bare GC electrodes. Upon the unfolding of Hb induced by the denaturant of guanidine hydrochloride (GdnHCl), the fifth coordinative bond between the heme groups and the residue of the polypeptides (His-F8) is broken, and as a result, the heme groups initially buried deeply in the hydrophobic pockets dissociate from the polypeptide chains and are reduced electrochemically at GC electrodes, which can be used to probe the unfolding of Hb. The results on the GdnHCl-induced Hb unfolding obtained with the electrochemical method described here well coincide with those studied with other methods, such as UV-vis spectroscopy, fluorescence, and circular dichroism. The application of the as-established electrochemical method is illustrated to study the kinetics of GdnHCl-induced Hb unfolding, the GdnHCl-induced unfolding of another kind of hemoprotein, catalase, and the pH-induced Hb unfolding/refolding.
An adaptive method for γ spectra smoothing
International Nuclear Information System (INIS)
Xiao Gang; Zhou Chunlin; Li Tiantuo; Han Feng; Di Yuming
2001-01-01
Adaptive wavelet method and multinomial fitting gliding method are used for smoothing γ spectra, respectively, and then FWHM of 1332 keV peak of 60 Co and activities of 238 U standard specimen are calculated. Calculated results show that adaptive wavelet method is better than the other
International Nuclear Information System (INIS)
Sukhovoj, A.M.; Khitrov, V.A.
1984-01-01
A method of unfolding the differential γ-cascade spectra during radiation capture of slow neutrons based on the computeri-- zed processing of the results of measurements performed, by means of a spectrometer with two Ge(Li) detectors is suggested. The efficiency of the method is illustrated using as an example the spectrum of 35 Cl(n, γ) reaction corresponding to the 8580 keV peak. It is shown that the above approach permits to improve the resolution by 1.2-2.6 times without decrease in registration efficiency within the framework of the method of coincidence pulse amplitude summation
International Nuclear Information System (INIS)
Sitompul, Yos Panagaman; Shin, Hee-Sung; Park, Se-Hwan; Oh, Jong Myeong; Seo, Hee; Kim, Ho Dong
2013-01-01
An unfolding method has been developed to obtain a pin-wise source strength distribution of a 14 × 14 pressurized water reactor (PWR) spent fuel assembly. Sixteen measured gamma dose rates at 16 control rod guide tubes of an assembly are unfolded to 179 pin-wise source strengths of the assembly. The method calculates and optimizes five coefficients of the quadratic fitting function for X-Y source strength distribution, iteratively. The pin-wise source strengths are obtained at the sixth iteration, with a maximum difference between two sequential iterations of about 0.2%. The relative distribution of pin-wise source strength from the unfolding is checked using a comparison with the design code (Westinghouse APA code). The result shows that the relative distribution from the unfolding and design code is consistent within a 5% difference. The absolute value of the pin-wise source strength is also checked by reproducing the dose rates at the measurement points. The result shows that the pin-wise source strengths from the unfolding reproduce the dose rates within a 2% difference. (author)
In-situ spectrometry of {sup 137}Cs in the soil by unfolding method
Energy Technology Data Exchange (ETDEWEB)
Fueloep, M; Ragan, P [Inst. of Preventive and Clinical Medicine, 833301 Bratislava (Slovakia); Krnac, S [Slovak Technical Univ., Bratislava (Slovakia)
1996-12-31
This contribution is aimed to the possibility of improving the in-situ gamma spectrometry to be independent on a knowledge about a depth distribution of {sup 137}Cs in soil and sufficiently sensitive for the measurement of the post-Chernobyl {sup 137}Cs at present, as well. The depth distribution of {sup 137}Cs averaged over a large area of soil is obtained by unfolding of the detector responses to primary and in soil forward scattered photons. The proposed method employs detector with and without collimator. The {sup 137}Cs distributions obtained in-situ measurements are analysed, and comparisons are made to the results obtained with soil sampling and with standard in-situ spectrometry, as well. 5 figs., 1 tab., 4 refs.
In-situ spectrometry of 137Cs in the soil by unfolding method
International Nuclear Information System (INIS)
Fueloep, M.; Ragan, P.; Krnac, S.
1995-01-01
This contribution is aimed to the possibility of improving the in-situ gamma spectrometry to be independent on a knowledge about a depth distribution of 137 Cs in soil and sufficiently sensitive for the measurement of the post-Chernobyl 137 Cs at present, as well. The depth distribution of 137 Cs averaged over a large area of soil is obtained by unfolding of the detector responses to primary and in soil forward scattered photons. The proposed method employs detector with and without collimator. The 137 Cs distributions obtained in-situ measurements are analysed, and comparisons are made to the results obtained with soil sampling and with standard in-situ spectrometry, as well. 5 figs., 1 tab., 4 refs
International Nuclear Information System (INIS)
Querol, A.; Gallardo, S.; Ródenas, J.; Verdú, G.
2015-01-01
In environmental radioactivity measurements, High Purity Germanium (HPGe) detectors are commonly used due to their excellent resolution. Efficiency calibration of detectors is essential to determine activity of radionuclides. The Monte Carlo method has been proved to be a powerful tool to complement efficiency calculations. In aged detectors, efficiency is partially deteriorated due to the dead layer increasing and consequently, the active volume decreasing. The characterization of the radiation transport in the dead layer is essential for a realistic HPGe simulation. In this work, the MCNP5 code is used to calculate the detector efficiency. The F4MESH tally is used to determine the photon and electron fluence in the dead layer and the active volume. The energy deposited in the Ge has been analyzed using the ⁎F8 tally. The F8 tally is used to obtain spectra and to calculate the detector efficiency. When the photon fluence and the energy deposition in the crystal are known, some unfolding methods can be used to estimate the activity of a given source. In this way, the efficiency is obtained and serves to verify the value obtained by other methods. - Highlights: • The MCNP5 code is used to estimate the dead layer thickness of an HPGe detector. • The F4MESH tally is applied to verify where interactions occur into the Ge crystal. • PHD and the energy deposited are obtained with F8 and ⁎F8 tallies, respectively. • An average dead layer between 70 and 80 µm is obtained for the HPGe studied. • The efficiency is calculated applying the TSVD method to the response matrix.
Sweezy, J; Veinot, K
2002-01-01
A new multisphere neutron spectrometer unfolding package, Bonner sphere Unfolding Made Simple (BUMS) has been developed that uses an HTML interface to simplify data input and code execution for the novice and the advanced user. This new unfolding package combines the unfolding algorithms contained in other popular unfolding codes under one easy to use interface. The interface makes use of web browsing software to provide a graphical user interface to the unfolding algorithms. BUMS integrates the SPUNIT, BON, MAXIET, and SAND-II unfolding algorithms into a single package. This package also includes a library of 14 response matrices, 58 starting spectra, and 24 dose and detector responses. BUMS has several improvements beyond the addition of unfolding algorithms. It has the ability to search for the most appropriate starting spectra. Also, plots of the unfolded neutron spectra are automatically generated. The BUMS package runs via a web server and may be accessed by any computer with access to the Internet at h...
DEFF Research Database (Denmark)
Saad-Sulonen, Joanna; Halskov, Kim; Eriksson, Eva
2015-01-01
The aim of the Unfolding Participation workshop is to outline an agenda for the next 10 years of participatory design (PD) and participatory human computer interaction (HCI) research. We will do that through a double strategy: 1) by critically interrogating the concept of participation (unfolding...... the concept itself), while at the same time, 2) reflecting on the way that participation unfolds across different participatory configurations. We invite researchers and practitioners from PD and HCI and fields in which information technology mediated participation is embedded (e.g. in political studies......, urban planning, participatory arts, business, science and technology studies) to bring a plurality of perspectives and expertise related to participation....
The activation method for determining neutron spectra and fluences
International Nuclear Information System (INIS)
Hogel, J.; Vespalec, R.
1980-01-01
3 mm thick foils of 4 and 17 mm in diameter were used for measurements. NaI scintillation detectors 45 mm in diameter by 50 mm thick and 40 mm in diameter by 1 mm thick, and a Ge-Li spectrometer of 53 cm 3 in volume were used for gamma detection. A photopeak or a certain part of the integral spectrum was measured for each radionuclide. Computer code PIKAR was applied in automatic calculation of a simple gamma spectrum obtained using the semiconductor spectrometer. The FACT code was used for calculating foil activity. Codes SAND II and RFSP were used for neutron spectra unfolding. Ge-Li detector spectrometry was used for determining neutron fluence. Code FLUE was used for determining the mean value of neutron flux density and fluence. (J.P.)
International Nuclear Information System (INIS)
Sugibayashi, Keiichi; Abe, Yoshiteru; Suga, Yutaka
1996-01-01
To improve the quantification of the left ventricular surface area (LVSA) by unfolded map method, we evaluated the cut-off value for determining the left ventricular border. The LVSA measured by unfolded map was compared with those measured using myocardial phantom and autopsy findings. The relative error (RE) was calculated as difference between LVSA in phantom and area of unfolded map. In phantom study, the cut-off value was calculated as 73.3±0.5% when the RE was zero. In autopsy study, the cut-off value was 74.0±7.2%. The area of unfolded map had good correlation with LVSA at autopsy when the cut-off value was 74% (r=0.83, p<0.003). The diameter of left ventricle at autopsy was compared with that of beating heart obtained by two-dimensional echocardiography, because the area of unfolded map was greater than LVSA at autopsy. The ratio of LVSA at autopsy to beating heart was calculated as 1.37. The suitable cut-off value was evaluated as 55.6% when the unfolded map area obtained by autopsy was increased 1.37 magnifications. There was a good correlation between LVSA of unfolded map (cut-off=56%) and the LVSA at autopsy (r=0.90, p<0.001). These results suggest that the cut-off value for determining the left ventricular border in vivo is 56%. (author)
Methods for monitoring endoplasmic reticulum stress and the unfolded protein response.
LENUS (Irish Health Repository)
Samali, Afshin
2010-01-01
The endoplasmic reticulum (ER) is the site of folding of membrane and secreted proteins in the cell. Physiological or pathological processes that disturb protein folding in the endoplasmic reticulum cause ER stress and activate a set of signaling pathways termed the Unfolded Protein Response (UPR). The UPR can promote cellular repair and sustained survival by reducing the load of unfolded proteins through upregulation of chaperones and global attenuation of protein synthesis. Research into ER stress and the UPR continues to grow at a rapid rate as many new investigators are entering the field. There are also many researchers not working directly on ER stress, but who wish to determine whether this response is activated in the system they are studying: thus, it is important to list a standard set of criteria for monitoring UPR in different model systems. Here, we discuss approaches that can be used by researchers to plan and interpret experiments aimed at evaluating whether the UPR and related processes are activated. We would like to emphasize that no individual assay is guaranteed to be the most appropriate one in every situation and strongly recommend the use of multiple assays to verify UPR activation.
Methods for Monitoring Endoplasmic Reticulum Stress and the Unfolded Protein Response
Directory of Open Access Journals (Sweden)
Afshin Samali
2010-01-01
Full Text Available The endoplasmic reticulum (ER is the site of folding of membrane and secreted proteins in the cell. Physiological or pathological processes that disturb protein folding in the endoplasmic reticulum cause ER stress and activate a set of signaling pathways termed the Unfolded Protein Response (UPR. The UPR can promote cellular repair and sustained survival by reducing the load of unfolded proteins through upregulation of chaperones and global attenuation of protein synthesis. Research into ER stress and the UPR continues to grow at a rapid rate as many new investigators are entering the field. There are also many researchers not working directly on ER stress, but who wish to determine whether this response is activated in the system they are studying: thus, it is important to list a standard set of criteria for monitoring UPR in different model systems. Here, we discuss approaches that can be used by researchers to plan and interpret experiments aimed at evaluating whether the UPR and related processes are activated. We would like to emphasize that no individual assay is guaranteed to be the most appropriate one in every situation and strongly recommend the use of multiple assays to verify UPR activation.
Neutron spectrum unfolding using computer code SAIPS
International Nuclear Information System (INIS)
Karim, S.
1999-01-01
The main objective of this project was to study the neutron energy spectrum at rabbit station-1 in Pakistan Research Reactor (PARR-I). To do so, multiple foils activation method was used to get the saturated activities. The computer code SAIPS was used to unfold the neutron spectra from the measured reaction rates. Of the three built in codes in SAIPS, only SANDI and WINDOWS were used. Contribution of thermal part of the spectra was observed to be higher than the fast one. It was found that the WINDOWS gave smooth spectra while SANDII spectra have violet oscillations in the resonance region. The uncertainties in the WINDOWS results are higher than those of SANDII. The results show reasonable agreement with the published results. (author)
A method to enhance the resolution of broadened spectra
Energy Technology Data Exchange (ETDEWEB)
Cabral P, A.; Jimenez D, H.; Torres V, M.; Azorin N, J.; Gutierrez C, A.; Gonzalez M, P.R.; Lopez E, J. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico); Fuentes Z, G.A.; Cordoba, A. [UAM-I, 09340 Mexico D.F. (Mexico)
1992-02-15
A deconvolution method to analyze line overlapping broadened spectra is presented. Two approximation expressions from which the user can remove, either a Lorentzian or a Gaussian line from observed spectra are utilized. Moessbauer spectra, EPR and Thermoluminescence spectroscopies are analyzed. It is shown that in each case, the de convolved spectrum may provide valuable data to get a much closer characterization of a substance. (Author)
A method to enhance the resolution of broadened spectra
International Nuclear Information System (INIS)
Cabral P, A.; Jimenez D, H.; Torres V, M.; Azorin N, J.; Gutierrez C, A.; Gonzalez M, P.R.; Lopez E, J.; Fuentes Z, G.A.; Cordoba, A.
1992-02-01
A deconvolution method to analyze line overlapping broadened spectra is presented. Two approximation expressions from which the user can remove, either a Lorentzian or a Gaussian line from observed spectra are utilized. Moessbauer spectra, EPR and Thermoluminescence spectroscopies are analyzed. It is shown that in each case, the de convolved spectrum may provide valuable data to get a much closer characterization of a substance. (Author)
Method of fission product beta spectra measurements for predicting reactor anti-neutrino emission
Energy Technology Data Exchange (ETDEWEB)
Asner, D.M.; Burns, K.; Campbell, L.W.; Greenfield, B.; Kos, M.S., E-mail: markskos@gmail.com; Orrell, J.L.; Schram, M.; VanDevender, B.; Wood, L.S.; Wootan, D.W.
2015-03-11
The nuclear fission process that occurs in the core of nuclear reactors results in unstable, neutron-rich fission products that subsequently beta decay and emit electron antineutrinos. These reactor neutrinos have served neutrino physics research from the initial discovery of the neutrino to today's precision measurements of neutrino mixing angles. The prediction of the absolute flux and energy spectrum of the emitted reactor neutrinos hinges upon a series of seminal papers based on measurements performed in the 1970s and 1980s. The steadily improving reactor neutrino measurement techniques and recent reconsiderations of the agreement between the predicted and observed reactor neutrino flux motivates revisiting the underlying beta spectra measurements. A method is proposed to use an accelerator proton beam delivered to an engineered target to yield a neutron field tailored to reproduce the neutron energy spectrum present in the core of an operating nuclear reactor. Foils of the primary reactor fissionable isotopes placed in this tailored neutron flux will ultimately emit beta particles from the resultant fission products. Measurement of these beta particles in a time projection chamber with a perpendicular magnetic field provides a distinctive set of systematic considerations for comparison to the original seminal beta spectra measurements. Ancillary measurements such as gamma-ray emission and post-irradiation radiochemical analysis will further constrain the absolute normalization of beta emissions per fission. The requirements for unfolding the beta spectra measured with this method into a predicted reactor neutrino spectrum are explored.
Gamma-ray spectra deconvolution by maximum-entropy methods
International Nuclear Information System (INIS)
Los Arcos, J.M.
1996-01-01
A maximum-entropy method which includes the response of detectors and the statistical fluctuations of spectra is described and applied to the deconvolution of γ-ray spectra. Resolution enhancement of 25% can be reached for experimental peaks and up to 50% for simulated ones, while the intensities are conserved within 1-2%. (orig.)
Decomposition of spectra in EPR dosimetry using the matrix method
International Nuclear Information System (INIS)
Sholom, S.V.; Chumak, V.V.
2003-01-01
The matrix method of EPR spectra decomposition is developed and adapted for routine application in retrospective EPR dosimetry with teeth. According to this method, the initial EPR spectra are decomposed (using methods of matrix algebra) into several reference components (reference matrices) that are specific for each material. Proposed procedure has been tested on the example of tooth enamel. Reference spectra were a spectrum of an empty sample tube and three standard signals of enamel (two at g=2.0045, both for the native signal and one at g perpendicular =2.0018, g parallel =1.9973 for the dosimetric signal). Values of dosimetric signals obtained using the given method have been compared with data obtained by manual manipulation of spectra, and good coincidence was observed. This allows considering the proposed method as potent for application in routine EPR dosimetry
Background elimination methods for multidimensional coincidence γ-ray spectra
International Nuclear Information System (INIS)
Morhac, M.
1997-01-01
In the paper new methods to separate useful information from background in one, two, three and multidimensional spectra (histograms) measured in large multidetector γ-ray arrays are derived. The sensitive nonlinear peak clipping algorithm is the basis of the methods for estimation of the background in multidimensional spectra. The derived procedures are simple and therefore have a very low cost in terms of computing time. (orig.)
International Nuclear Information System (INIS)
Harker, Y.D.
1976-01-01
A semi-empirical analytical expression representing a fast reactor neutron spectrum has been developed. This expression was used in a non-linear regression computer routine to obtain from measured multiple foil integral reaction data the neutron spectrum inside the Coupled Fast Reactivity Measurement Facility. In this application six parameters in the analytical expression for neutron spectrum were adjusted in the non-linear fitting process to maximize consistency between calculated and measured integral reaction rates for a set of 15 dosimetry detector foils. In two-thirds of the observations the calculated integral agreed with its respective measured value to within the experimental standard deviation, and in all but one case agreement within two standard deviations was obtained. Based on this quality of fit the estimated 70 to 75 percent confidence intervals for the derived spectrum are 10 to 20 percent for the energy range 100 eV to 1 MeV, 10 to 50 percent for 1 MeV to 10 MeV and 50 to 90 percent for 10 MeV to 18 MeV. The analytical model has demonstrated a flexibility to describe salient features of neutron spectra of the fast reactor type. The use of regression analysis with this model has produced a stable method to derive neutron spectra from a limited amount of integral data
GENERALISATION OF RADIATOR DESIGN TECHNIQUES FOR PERSONAL NEUTRON DOSEMETERS BY UNFOLDING METHOD.
Oda, K; Nakayama, T; Umetani, K; Kajihara, M; Yamauchi, T
2016-09-01
A novel technique for designing a radiator suitable for personal neutron dosemeter based on plastic track detector was discussed. A multi-layer structure has been proposed in the previous report, where the thicknesses of plural polyethylene (PE) layers and insensitive ones were determined by iterative calculations of double integral. In order to arrange this procedure and make it more systematic, unfolding calculation has been employed to estimate an ideal radiator containing an arbitrary hydrogen concentration. In the second step, realistic materials replaced it with consideration of minimisation of the layer number and commercial availability. A radiator consisting of three layers of PE, Upilex and Kapton sheets was finally designed, for which a deviation in the energy dependence between 0.1 and 20 MeV could be controlled within 18 %. An applicability of fluorescent nuclear track detector element has also been discussed. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.
BONDI-97 A novel neutron energy spectrum unfolding tool using a genetic algorithm
Mukherjee, B
1999-01-01
The neutron spectrum unfolding procedure using the count rate data obtained from a set of Bonner sphere neutron detectors requires the solution of the Fredholm integral equation of the first kind by using complex mathematical methods. This paper reports a new approach for the unfolding of neutron spectra using the Genetic Algorithm tool BONDI-97 (BOnner sphere Neutron DIfferentiation). The BONDI-97 was used as the input for Genetic Algorithm engine EVOLVER to search for a globally optimised solution vector from a population of randomly generated solutions. This solution vector corresponds to the unfolded neutron energy spectrum. The Genetic Algorithm engine emulates the Darwinian 'Survival of the Fittest' strategy, the key ingredient of the 'Theory of Evolution'. The spectra of sup 2 sup 4 sup 1 Am/Be (alpha,n) and sup 2 sup 3 sup 9 Pu/Be (alpha,n) neutron sources were unfolded using the BONDI-97 tool. (author)
International intercomparison of neutron spectra evaluating methods using activation detectors
International Nuclear Information System (INIS)
Fischer, A.
1975-06-01
The international intercomparison of neutron spectrum evaluation methods using activation detectors was organized by the IAEA in 1971 - 1972. All of the contributions and the results of a critical evaluation are presented here. The spectra of different contributors are compared to a reference spectrum by means of different integrals and weighting functions. Different cross section sets, foil numbers, energy point systems, guess spectra used by the contributors cause differences in the resulting spectra. The possible ways of separating these effects are also investigated. Suggestions are made for the organization of a new intercomparison on the basis of more uniform input data. (orig.) [de
Verification of unfold error estimates in the unfold operator code
International Nuclear Information System (INIS)
Fehl, D.L.; Biggs, F.
1997-01-01
Spectral unfolding is an inverse mathematical operation that attempts to obtain spectral source information from a set of response functions and data measurements. Several unfold algorithms have appeared over the past 30 years; among them is the unfold operator (UFO) code written at Sandia National Laboratories. In addition to an unfolded spectrum, the UFO code also estimates the unfold uncertainty (error) induced by estimated random uncertainties in the data. In UFO the unfold uncertainty is obtained from the error matrix. This built-in estimate has now been compared to error estimates obtained by running the code in a Monte Carlo fashion with prescribed data distributions (Gaussian deviates). In the test problem studied, data were simulated from an arbitrarily chosen blackbody spectrum (10 keV) and a set of overlapping response functions. The data were assumed to have an imprecision of 5% (standard deviation). One hundred random data sets were generated. The built-in estimate of unfold uncertainty agreed with the Monte Carlo estimate to within the statistical resolution of this relatively small sample size (95% confidence level). A possible 10% bias between the two methods was unresolved. The Monte Carlo technique is also useful in underdetermined problems, for which the error matrix method does not apply. UFO has been applied to the diagnosis of low energy x rays emitted by Z-pinch and ion-beam driven hohlraums. copyright 1997 American Institute of Physics
Iterative nonlinear unfolding code: TWOGO
International Nuclear Information System (INIS)
Hajnal, F.
1981-03-01
a new iterative unfolding code, TWOGO, was developed to analyze Bonner sphere neutron measurements. The code includes two different unfolding schemes which alternate on successive iterations. The iterative process can be terminated either when the ratio of the coefficient of variations in terms of the measured and calculated responses is unity, or when the percentage difference between the measured and evaluated sphere responses is less than the average measurement error. The code was extensively tested with various known spectra and real multisphere neutron measurements which were performed inside the containments of pressurized water reactors
International Nuclear Information System (INIS)
Sweezy, Jeremy; Hertel, Nolan; Veinot, Ken
2002-01-01
A new multisphere neutron spectrometer unfolding package, Bonner sphere Unfolding Made Simple (BUMS) has been developed that uses an HTML interface to simplify data input and code execution for the novice and the advanced user. This new unfolding package combines the unfolding algorithms contained in other popular unfolding codes under one easy to use interface. The interface makes use of web browsing software to provide a graphical user interface to the unfolding algorithms. BUMS integrates the SPUNIT, BON, MAXIET, and SAND-II unfolding algorithms into a single package. This package also includes a library of 14 response matrices, 58 starting spectra, and 24 dose and detector responses. BUMS has several improvements beyond the addition of unfolding algorithms. It has the ability to search for the most appropriate starting spectra. Also, plots of the unfolded neutron spectra are automatically generated. The BUMS package runs via a web server and may be accessed by any computer with access to the Internet at http://nukeisit.gatech.edu/bums
Heavy meson mass spectra by general relativistic methods
International Nuclear Information System (INIS)
Italiano, A.; Lattuada, M.; Maccarrone, G.D.; Recami, E.; Riggi, F.; Vinciguerra, D.
1984-01-01
By applying the classical methods of general relativity to elementary particles one can get, in a natural way, the observed confinement of their constituents, avoiding any recourse to phenome-nological models such as bag model and allowing the deduction of the heavy meson (i.e. charmonium (J/psi) and bottomium (UPSILON)) mass spectra
The unfolding of NaI(Tl) γ-ray spectrum based on maximum likelihood method
International Nuclear Information System (INIS)
Zhang Qingxian; Ge Liangquan; Gu Yi; Zeng Guoqiang; Lin Yanchang; Wang Guangxi
2011-01-01
NaI(Tl) detectors, having a good detection efficiency, are used to detect gamma rays in field surveys. But the poor energy resolution hinders their applications, despite the use of traditional methods to resolve the overlapped gamma-ray peaks. In this paper, the maximum likelihood (ML) solution is used to resolve the spectrum. The ML method,which is capable of decomposing the peaks in energy difference of over 2/3 FWHM, is applied to scale NaI(Tl) the spectrometer. The result shows that the net area is in proportion to the content of isotopes and the precision of scaling is better than the stripping ration method. (authors)
Directory of Open Access Journals (Sweden)
D. L. Fehl
2010-12-01
Full Text Available A five-channel, filtered-x-ray-detector (XRD array has been used to measure time-dependent, soft-x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA. The preceding, companion paper [D. L. Fehl et al., Phys. Rev. ST Accel. Beams 13, 120402 (2010PRABFM1098-4402] describes an algorithm for spectral reconstructions (unfolds and spectrally integrated flux estimates from data obtained by this instrument. The unfolded spectrum S_{unfold}(E,t is based on (N=5 first-order B-splines (histograms in contiguous unfold bins j=1,…,N; the recovered x-ray flux F_{unfold}(t is estimated as ∫S_{unfold}(E,tdE, where E is x-ray energy and t is time. This paper adds two major improvements to the preceding unfold analysis: (a Error analysis.—Both data noise and response-function uncertainties are propagated into S_{unfold}(E,t and F_{unfold}(t. Noise factors ν are derived from simulations to quantify algorithm-induced changes in the noise-to-signal ratio (NSR for S_{unfold} in each unfold bin j and for F_{unfold} (ν≡NSR_{output}/NSR_{input}: for S_{unfold}, 1≲ν_{j}≲30, an outcome that is strongly spectrally dependent; for F_{unfold}, 0.6≲ν_{F}≲1, a result that is less spectrally sensitive and corroborated independently. For nominal z-pinch experiments, the combined uncertainty (noise and calibrations in F_{unfold}(t at peak is estimated to be ∼15%. (b Generalization of the unfold method.—Spectral sensitivities (called here passband functions are constructed for S_{unfold} and F_{unfold}. Predicting how the unfold algorithm reconstructs arbitrary spectra is thereby reduced to quadratures. These tools allow one to understand and quantitatively predict algorithmic distortions (including negative artifacts, to identify potentially troublesome spectra, and to design more useful response functions.
A method for interpolating asymmetric peak shapes in multiplet γ-ray spectra
International Nuclear Information System (INIS)
Wang Siguang; Mao Yajun; Zhu Bo; Liang Yutie; Tang Peijia
2009-01-01
The peak shapes of γ-rays at various energies must be known before unfolding the multiplet spectra obtained by using semiconductor or scintillation detectors. Traditional methods describe isolated peaks with multi-parameter fitting functions, and assume that most of these parameters do not vary with energy because it is rare to find a spectrum with enough isolated peaks to constrain their dependence. We present an algorithm for interpolating the γ-ray profile at any intermediate energy given a pair of isolated γ-ray peaks from the spectrum under consideration. The algorithm is tested on experimental data and leads to a good agreement between the interpolated profile and the fitting function. This method is more accurate than the traditional approach, since all aspects of the peak shape are allowed to vary with energy. New definitions of Left-Half Width at Half Maximum, and Right-Half Width at Half Maximum for peak shape description are introduced in this paper. (authors)
Directory of Open Access Journals (Sweden)
Paula eFitzpatrick
2013-04-01
Full Text Available Children with Autism Spectrum Disorder (ASD suffer from numerous impairments in social interaction that affect both their mental and bodily coordination with others. We explored here whether interpersonal motor coordination may be an important key for understanding the profound social problems of children with ASD. We employed a set of experimental techniques to evaluate not only traditional cognitive measures of social competence but also the dynamical structure of social coordination by using dynamical measures of social motor coordination and analyzing the time series records of behavior. Preliminary findings suggest that children with ASD were equivalent to typically developing children on many social performance outcome measures. However, significant relationships were found between cognitive social measures (e.g., intentionality and dynamical social motor measures. In addition, we found that more perceptually-based measures of social coordination were not associated with social motor coordination. These findings suggest that social coordination may not be a unitary construct and point to the promise of this multi-method and process-oriented approach to analyzing social coordination as an important pathway for understanding ASD-specific social deficits.
Model independent method to deconvolve hard X-ray spectra
Energy Technology Data Exchange (ETDEWEB)
Polcaro, V.F.; Bazzano, A.; Ubertini, P.; La Padula, C. (Consiglio Nazionale delle Ricerche, Frascati (Italy). Lab. di Astrofisica Spaziale); Manchanda, R.K. (Tata Inst. of Fundamental Research, Bombay (India))
1984-07-01
A general purpose method to deconvolve the energy spectra detected by means of the use of a hard X-ray telescope is described. The procedure does not assume any form of input spectrum and the observed energy loss spectrum is directly deconvolved into the incident photon spectrum, the form of which can be determined independently of physical interpretation of the data. Deconvolution of the hard X-ray spectrum of Her X-1, detected during the HXR 81M experiment, by the method independent method is presented.
A improved method for the analysis of alpha spectra
International Nuclear Information System (INIS)
Equillor, Hugo E.
2004-01-01
In this work we describe a methodology, developed in the last years, for the analysis of alpha emitters spectra, obtained with implanted ion detectors, that tend to solve some of the problems that shows this type of spectra. This is an improved methodology respect to that described in a previous publication. The method is based on the application of a mathematical function that allows to model the tail of an alpha peak, to evaluate the part of the peak that is not seen in the cases of partial superposition with another peak. Also, a calculation program that works in a semiautomatic way, with the possibility of interactive intervention of the analyst, has been developed simultaneously and is described in detail. (author)
Energy Technology Data Exchange (ETDEWEB)
Kubota, Masahiro (Sapporo Medical Coll. (Japan))
1992-03-01
The unfolded map method of {sup 201}Tl single photon emission computed tomography (SPECT) was evaluated as to the ability to quantify and the clinical reliability in estimation of infarct size. The following results were obtained from basic experiments using a thoracic phantom. The defect area estimated by the unfolded map method was well correlated with the real defect area, in spite of overestimation of the defect area, when the defect area was determined by an isocount method (below 80% of maximum count) (y=1.941 + 2.292x, r=0.971). The defect volume estimated by short-axis images of {sup 201}Tl SPECT was closely correlated with real defect volume in spite of overestimation of defect volume (y=0.762 + 2.156x, r=0.982). When the defect area was estimated by division of the defect volume by the mean myocardial compartment thickness, it was closely correlated with real defect area (y=0.946 + 1.232x, r=0.990). When the volume was calculated from the summation of voxels in the regions districted by isocount threshold level at each section of the {sup 99m}Tc SPECT, the optimal isocount threshold level (percentage to maximum count) was 55%. Then, the clinical reliability of the unfolded map method as infarct sizing was evaluated in 26 patients with acute myocardial infarction by comparing it with enzymatic method, Bull's eye method, and {sup 99m}Tc pyrophosphate (PYP) SPECT method. In 14 first attack patients without right ventricular infarction, infarct area (IA) of the unfolded map method correlated most closely with the accumulated creatine kinase MB isoenzyme release (CK-MBr) (r=0.897), compared with the extent score (ES) (r=0.853) and the severity score (SS) (r=0.871) of Bull's eye method and the infarct volume (IV) (r=0.595) of {sup 99m}Tc PYP SPECT. In conclusion, although the unfolded map method of {sup 201}Tl SPECT has the tendency for overestimating infarct size, it is accurate and clinically reliable in estimating infarct size. (author).
Applied multidimensional scaling and unfolding
Borg, Ingwer; Mair, Patrick
2018-01-01
This book introduces multidimensional scaling (MDS) and unfolding as data analysis techniques for applied researchers. MDS is used for the analysis of proximity data on a set of objects, representing the data as distances between points in a geometric space (usually of two dimensions). Unfolding is a related method that maps preference data (typically evaluative ratings of different persons on a set of objects) as distances between two sets of points (representing the persons and the objects, resp.). This second edition has been completely revised to reflect new developments and the coverage of unfolding has also been substantially expanded. Intended for applied researchers whose main interests are in using these methods as tools for building substantive theories, it discusses numerous applications (classical and recent), highlights practical issues (such as evaluating model fit), presents ways to enforce theoretical expectations for the scaling solutions, and addresses the typical mistakes that MDS/unfoldin...
A new method to evaluate neutron spectra for bnct
International Nuclear Information System (INIS)
Martin Hernandez, Guido
2001-01-01
This paper deals with the development of a method to evaluate neutron spectra for BNCT. Physical dose deposition calculations for different neutron energies, ranging from thermal to fast, were performed. A matrix, containing dose for each energy and position in the beam center line was obtained. MCNP 4B and Snyder's head model were used. A simple computer code containing the matrix calculates the dose for each point in the beam center line depending on the input energy spectrum to be evaluated. The output of this program is the dose distribution in the brain and the dose gain, that is the ratio between dose to tumor and maximum dose to healthy tissue maximum
Czech Academy of Sciences Publication Activity Database
Mlynář, Jan; Adams, J. M.; Bertalot, L.; Conroy, S.
2005-01-01
Roč. 74, 1-4 (2005), s. 781-786 ISSN 0920-3796. [Symposium on Fusion Technology - SOFT/23rd./. Benátky, 20.9.2004-24.9.2004] Institutional research plan: CEZ:AV0Z20430508 Keywords : Tokamak * fusion * neutron diagnostic * spectrum unfolding * scintillator regularisation Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.981, year: 2005 http://soft2004.igi.cnr.it/
Analytical method of spectra calculations in the Bargmann representation
International Nuclear Information System (INIS)
Maciejewski, Andrzej J.; Przybylska, Maria; Stachowiak, Tomasz
2014-01-01
We formulate a universal method for solving an arbitrary quantum system which, in the Bargmann representation, is described by a system of linear equations with one independent variable, such as one- and multi-photon Rabi models, or N level systems interacting with a single mode of the electromagnetic field and their various generalizations. We explain three types of conditions that determine the spectrum and show their usage for two deformations of the Rabi model. We prove that the spectra of both models are just zeros of transcendental functions, which in one case are given explicitly in terms of confluent Heun functions. - Highlights: • Analytical method of spectrum determination in Bargmann representation is proposed. • Three types of conditions determining spectrum are identified. • Method to two generalizations of the Rabi system is applied
An approach to unfold the response of a multi-element system using an artificial neural network
International Nuclear Information System (INIS)
Cordes, E.; Fehrenbacher, G.; Schuetz, R.; Sprunck, M.; Hahn, K.; Hofmann, R.; Wahl, W.
1998-01-01
An unfolding procedure is proposed which aims at obtaining spectral information of a neutron radiation field by the analysis of the response of a multi-element system consisting of converter type semiconductors. For the unfolding procedure an artificial neural network (feed forward network), trained by the back-propagation method, was used. The response functions of the single elements to neutron radiation were calculated by application of a computational model for an energy range from 10 -2 eV to 10 MeV. The training of the artificial neural network was based on the computation of responses of a six-element system for a set of 300 neutron spectra and the application of the back-propagation method. The validation was performed by the unfolding of 100 computed responses. Two unfolding examples were pointed out for the determination of the neutron spectra. The spectra resulting from the unfolding procedure agree well with the original spectra used for the response computation
Application of the Oslo method to high resolution gamma spectra
Simon, A.; Guttormsen, M.; Larsen, A. C.; Beausang, C. W.; Humby, P.
2015-10-01
Hauser-Feshbach statistical model is a widely used tool for calculation of the reaction cross section, in particular for astrophysical processes. The HF model requires as an input an optical potential, gamma-strength function (GSF) and level density (LD) to properly model the statistical properties of the nucleus. The Oslo method is a well established technique to extract GSFs and LDs from experimental data, typically used for gamma-spectra obtained with scintillation detectors. Here, the first application of the Oslo method to high-resolution data obtained using the Ge detectors of the STARLITER setup at TAMU is discussed. The GSFs and LDs extracted from (p,d) and (p,t) reactions on 152154 ,Sm targets will be presented.
Activation method for measuring the neutron spectra parameters. Computer software
International Nuclear Information System (INIS)
Efimov, B.V.; Ionov, V.S.; Konyaev, S.I.; Marin, S.V.
2005-01-01
The description of mathematical statement of a task for definition the spectral characteristics of neutron fields with use developed in RRC KI unified activation detectors (UKD) is resulted. The method of processing of results offered by authors activation measurements and calculation of the parameters used for an estimation of the neutron spectra characteristics is discussed. Features of processing of the experimental data received at measurements of activation with using UKD are considered. Activation detectors UKD contain a little bit specially the picked up isotopes giving at irradiation peaks scale of activity in the common spectrum scale of activity. Computing processing of results of the measurements is applied on definition of spectrum parameters for nuclear reactor installations with thermal and close to such power spectrum of neutrons. The example of the data processing, the measurements received at carrying out at RRC KI research reactor F-1 is resulted [ru
Protein unfolding with a steric trap.
Blois, Tracy M; Hong, Heedeok; Kim, Tae H; Bowie, James U
2009-10-07
The study of protein folding requires a method to drive unfolding, which is typically accomplished by altering solution conditions to favor the denatured state. This has the undesirable consequence that the molecular forces responsible for configuring the polypeptide chain are also changed. It would therefore be useful to develop methods that can drive unfolding without the need for destabilizing solvent conditions. Here we introduce a new method to accomplish this goal, which we call steric trapping. In the steric trap method, the target protein is labeled with two biotin tags placed close in space so that both biotin tags can only be bound by streptavidin when the protein unfolds. Thus, binding of the second streptavidin is energetically coupled to unfolding of the target protein. Testing the method on a model protein, dihydrofolate reductase (DHFR), we find that streptavidin binding can drive unfolding and that the apparent binding affinity reports on changes in DHFR stability. Finally, by employing the slow off-rate of wild-type streptavidin, we find that DHFR can be locked in the unfolded state. The steric trap method provides a simple method for studying aspects of protein folding and stability in native solvent conditions, could be used to specifically unfold selected domains, and could be applicable to membrane proteins.
Experience with using unfolding procedures in ATLAS
Biondi, Silvia; The ATLAS collaboration
2016-01-01
In ATLAS, several unfolding methods are used to correct experimental measurements for detector effects, like acceptance and resolution. These methods use as input the raw experimental distributions, as well as Monte Carlo simulation for the description of the detector effects. The systematic uncertainties associated to the various unfolding methods are evaluated. The statistical and systematic uncertainties affecting the raw measurements and/or the simulation are propagated through the unfolding procedure. The resulting corrected measurements with their uncertainties can be directly compared with the corresponding theoretical predictions.
Experience with using unfolding procedures in ATLAS
AUTHOR|(INSPIRE)INSPIRE-00407321; The ATLAS collaboration
2016-01-01
In the ATLAS experiment, several unfolding methods are used to correct experimental measurements for detector effects, like acceptance and resolution. These methods use as input the raw experimental distributions, as well as Monte Carlo simulation for the description of the detector effects. The systematic uncertainties associated to the various unfolding methods are evaluated. The statistical and systematic uncertainties affecting the raw measurements and/or the simulation are propagated through the unfolding procedure. The resulting corrected measurements with their uncertainties can be directly compared with the corresponding theoretical predictions.
International Nuclear Information System (INIS)
Ortiz R, J. M.; Martinez B, M. R.; Vega C, H. R.; Gallego D, E.; Lorente F, A.; Mendez V, R.; Los Arcos M, J. M.; Guerrero A, J. E.
2011-01-01
With the Bonner spheres spectrometer neutron spectrum is obtained through an unfolding procedure. Monte Carlo methods, Regularization, Parametrization, Least-squares, and Maximum Entropy are some of the techniques utilized for unfolding. In the last decade methods based on Artificial Intelligence Technology have been used. Approaches based on Genetic Algorithms and Artificial Neural Networks (Ann) have been developed in order to overcome the drawbacks of previous techniques. Nevertheless the advantages of Ann still it has some drawbacks mainly in the design process of the network, vg the optimum selection of the architectural and learning Ann parameters. In recent years the use of hybrid technologies, combining Ann and genetic algorithms, has been utilized to. In this work, several Ann topologies were trained and tested using Ann and Genetically Evolved Artificial Neural Networks in the aim to unfold neutron spectra using the count rates of a Bonner sphere spectrometer. Here, a comparative study of both procedures has been carried out. (Author)
Use of new spectral analysis methods in gamma spectra deconvolution
International Nuclear Information System (INIS)
Pinault, J.L.
1991-01-01
A general deconvolution method applicable to X and gamma ray spectrometry is proposed. Using new spectral analysis methods, it is applied to an actual case: the accurate on-line analysis of three elements (Ca, Si, Fe) in a cement plant using neutron capture gamma rays. Neutrons are provided by a low activity (5 μg) 252 Cf source; the detector is a BGO 3 in.x8 in. scintillator. The principle of the methods rests on the Fourier transform of the spectrum. The search for peaks and determination of peak areas are worked out in the Fourier representation, which enables separation of background and peaks and very efficiently discriminates peaks, or elements represented by several peaks. First the spectrum is transformed so that in the new representation the full width at half maximum (FWHM) is independent of energy. Thus, the spectrum is arranged symmetrically and transformed into the Fourier representation. The latter is multiplied by a function in order to transform original Gaussian into Lorentzian peaks. An autoregressive filter is calculated, leading to a characteristic polynomial whose complex roots represent both the location and the width of each peak, provided that the absolute value is lower than unit. The amplitude of each component (the area of each peak or the sum of areas of peaks characterizing an element) is fitted by the weighted least squares method, taking into account that errors in spectra are independent and follow a Poisson law. Very accurate results are obtained, which would be hard to achieve by other methods. The DECO FORTRAN code has been developed for compatible PC microcomputers. Some features of the code are given. (orig.)
Spectrum unfolding from activation measurements in a CTR-model blanket experiment
International Nuclear Information System (INIS)
Kuijpers, L.J.M.
1977-07-01
Neutron spectra in a lithium fusion reactor model blanket are determined experimentally by performing SAND II unfolding runs from measured activities. The principles of the iterative SAND II method are given and characteristics of the output are described. The spectra are calculated from available data with the aid of a Monte Carlo program, of which procedure numerical results are given. Both kinds of spectra are compared; when number of input data is varied or different cross section data sets are chosen, inconsistencies in activities or cross section data may be detected. (orig./WL) [de
Indian Academy of Sciences (India)
Unknown
2005-01-03
Jan 3, 2005 ... covering all the systems, so far discovered.5,7,8,12. With the increasing ... Structural investigations on proteins by NMR are, currently ... rapid analysis of unfolded proteins. ...... and hence help in design of drugs against them.
Energy Technology Data Exchange (ETDEWEB)
Jeon, Jong Ho, E-mail: jhjeon07@ibs.re.kr; Nakajima, Kazuhisa, E-mail: naka115@dia-net.ne.jp; Pathak, Vishwa Bandhu; Cho, Myung Hoon; Yoo, Byung Ju; Shin, Kang Woo [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Kim, Hyung Taek; Sung, Jae Hee; Lee, Seung Ku; Choi, Il Woo [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Advanced Photonics Research Institute, GIST, Gwangju 500-712 (Korea, Republic of); Rhee, Yong Joo [Nuclear Data Center, Korea Atomic Energy Research Institute, Daejeon 305-353 (Korea, Republic of); Shin, Jung Hun; Jo, Sung Ha [Advanced Photonics Research Institute, GIST, Gwangju 500-712 (Korea, Republic of); Hojbota, Calin; Cho, Byeoung Ick; Nam, Chang Hee [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Department of Physics and Photon Science, GIST, Gwangju 500-712 (Korea, Republic of)
2015-12-15
We present a high-flux, broadband gamma-ray spectrometry capable of characterizing the betatron radiation spectrum over the photon energy range from 10 keV to 20 MeV with respect to the peak photon energy, spectral bandwidth, and unique discrimination from background radiations, using a differential filtering spectrometer and the unfolding procedure based on the Monte Carlo code GEANT4. These properties are experimentally verified by measuring betatron radiation from a cm-scale laser wakefield accelerator (LWFA) driven by a 1-PW laser, using a differential filtering spectrometer consisting of a 15-filter and image plate stack. The gamma-ray spectra were derived by unfolding the photostimulated luminescence (PSL) values recorded on the image plates, using the spectrometer response matrix modeled with the Monte Carlo code GEANT4. The accuracy of unfolded betatron radiation spectra was assessed by unfolding the test PSL data simulated with GEANT4, showing an ambiguity of less than 20% and clear discrimination from the background radiation with less than 10%. The spectral analysis of betatron radiation from laser wakefield-accelerated electron beams with energies up to 3 GeV revealed radiation spectra characterized by synchrotron radiation with the critical photon energy up to 7 MeV. The gamma-ray spectrometer and unfolding method presented here facilitate an in-depth understanding of betatron radiation from LWFA process and a novel radiation source of high-quality photon beams in the MeV regime.
AUTHOR|(CDS)2101612; Siegert, Frank
It is analyzed in this work which unfolding methods are suited for the P-value calculation in statistical tests. It is analyzed for distributions of Vector Boson Scattering in the channel WZ$\\,\\to\\,$WZ for fully leptonic final states. WZ$\\,\\to\\,$WZ scattering is predicted by the most successful model of particle physics, the Standard Model of Particle Physics - but was not measured yet. It is scheduled to record $100~\\mathrm{fb}^{-1}$ with the ATLAS detector in Run$~$2 at LHC. With that integrated luminosity an observation of that process, via a cross section measurement, is expected. The distributions of the transverse mass of the WZ system $M_T(WZ)$ and the transverse momentum of the Z boson $p_T^Z$ which are sensitive to deviations of the WZ$\\,\\to\\,$WZ scattering from the Standard Model are analyzed in this work. For comparisons between data and theory predictions detector effect have to be considered, for which the theory has to be folded or the data has to be unfolded. In this study, no significant advan...
Energy Technology Data Exchange (ETDEWEB)
Rohée, E. [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Coulon, R., E-mail: romain.coulon@cea.fr [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Carrel, F. [CEA, LIST, Laboratoire Capteurs et Architectures Electroniques, F-91191 Gif-sur-Yvette (France); Dautremer, T.; Barat, E.; Montagu, T. [CEA, LIST, Laboratoire de Modélisation et Simulation des Systèmes, F-91191 Gif-sur-Yvette (France); Normand, S. [CEA, DAM, Le Ponant, DPN/STXN, F-75015 Paris (France); Jammes, C. [CEA, DEN, Cadarache, DER/SPEx/LDCI, F-13108 Saint-Paul-lez-Durance (France)
2016-11-11
Radionuclide identification and quantification are a serious concern for many applications as for in situ monitoring at nuclear facilities, laboratory analysis, special nuclear materials detection, environmental monitoring, and waste measurements. High resolution gamma-ray spectrometry based on high purity germanium diode detectors is the best solution available for isotopic identification. Over the last decades, methods have been developed to improve gamma spectra analysis. However, some difficulties remain in the analysis when full energy peaks are folded together with high ratio between their amplitudes, and when the Compton background is much larger compared to the signal of a single peak. In this context, this study deals with the comparison between a conventional analysis based on “iterative peak fitting deconvolution” method and a “nonparametric Bayesian deconvolution” approach developed by the CEA LIST and implemented into the SINBAD code. The iterative peak fit deconvolution is used in this study as a reference method largely validated by industrial standards to unfold complex spectra from HPGe detectors. Complex cases of spectra are studied from IAEA benchmark protocol tests and with measured spectra. The SINBAD code shows promising deconvolution capabilities compared to the conventional method without any expert parameter fine tuning.
Neutron spectra determination methods using the measured reaction rates in SAPIS
International Nuclear Information System (INIS)
Bondars, Kh.Ya.; Lapenas, A.A.
1980-01-01
Mathematical basis of algorithms is given for methods of neutron spectra restoration in accordance with the measured reaction rates of the activation detectors included into the information-determination system SAIPS aimed at generalization of the most popular home and foreign neutron spectra determination methods as well as the establishment of their mutual relations. The following neutron spectra determination methods are described: SAND-II, CRYSTAL BALL, WINDOWS, SPECTRA, RESP, JUL; polynominal and directed divergence methods. The algorithms have been realized on the ES computer
New methods for the correction of 31P NMR spectra in in vivo NMR spectroscopy
International Nuclear Information System (INIS)
Starcuk, Z.; Bartusek, K.; Starcuk, Z. jr.
1994-01-01
The new methods for the correction of 31 P NMR spectra in vivo NMR spectroscopy have been performed. A method for the baseline correction of the spectra which represents a combination of time-domain and frequency-domain has been discussed.The method is very fast and efficient for minimization of base line artifacts of biological tissues impact
Fast neutron spectra determination by threshold activation detectors using neural networks
International Nuclear Information System (INIS)
Kardan, M.R.; Koohi-Fayegh, R.; Setayeshi, S.; Ghiassi-Nejad, M.
2004-01-01
Neural network method was used for fast neutron spectra unfolding in spectrometry by threshold activation detectors. The input layer of the neural networks consisted of 11 neurons for the specific activities of neutron-induced nuclear reaction products, while the output layers were fast neutron spectra which had been subdivided into 6, 8, 10, 12, 15 and 20 energy bins. Neural network training was performed by 437 fast neutron spectra and corresponding threshold activation detector readings. The trained neural network have been applied for unfolding 50 spectra, which were not in training sets and the results were compared with real spectra and unfolded spectra by SANDII. The best results belong to 10 energy bin spectra. The neural network was also trained by detector readings with 5% uncertainty and the response of the trained neural network to detector readings with 5%, 10%, 15%, 20%, 25% and 50% uncertainty was compared with real spectra. Neural network algorithm, in comparison with other unfolding methods, is very fast and needless to detector response matrix and any prior information about spectra and also the outputs have low sensitivity to uncertainty in the activity measurements. The results show that the neural network algorithm is useful when a fast response is required with reasonable accuracy
Reginatto, M; Neumann, S
2002-01-01
MAXED was developed to apply the maximum entropy principle to the unfolding of neutron spectrometric measurements. The approach followed in MAXED has several features that make it attractive: it permits inclusion of a priori information in a well-defined and mathematically consistent way, the algorithm used to derive the solution spectrum is not ad hoc (it can be justified on the basis of arguments that originate in information theory), and the solution spectrum is a non-negative function that can be written in closed form. This last feature permits the use of standard methods for the sensitivity analysis and propagation of uncertainties of MAXED solution spectra. We illustrate its use with unfoldings of NE 213 scintillation detector measurements of photon calibration spectra, and of multisphere neutron spectrometer measurements of cosmic-ray induced neutrons at high altitude (approx 20 km) in the atmosphere.
A novel measuring method for arbitrary optical vortex by three spiral spectra
Energy Technology Data Exchange (ETDEWEB)
Ni, Bo [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Guo, Lana [School of Electronics and Information, Guangdong Polytechnic Normal University, Guangzhou 510665 (China); Yue, Chengfeng [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Tang, Zhilie, E-mail: tangzhl@scnu.edu.cn [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China)
2017-02-26
In this letter, the topological charge of non-integer vortices determined by three arbitrary spiral spectra is theoretically demonstrated for the first time. Based on the conclusion, a novel method to measure non-integer vortices is presented. This method is applicable not only to arbitrary non-integer vortex but also to arbitrary integer vortex. - Highlights: • Different non-integer vortices cannot have three spiral spectra is demonstrated. • Relationship between the non-integer topological charge and the spiral spectra is presented. • Topological charge of non-integer vortices can be determined by three arbitrary spiral spectra.
Mechanics of collective unfolding
Caruel, M.; Allain, J.-M.; Truskinovsky, L.
2015-03-01
Mechanically induced unfolding of passive crosslinkers is a fundamental biological phenomenon encountered across the scales from individual macro-molecules to cytoskeletal actin networks. In this paper we study a conceptual model of athermal load-induced unfolding and use a minimalistic setting allowing one to emphasize the role of long-range interactions while maintaining full analytical transparency. Our model can be viewed as a description of a parallel bundle of N bistable units confined between two shared rigid backbones that are loaded through a series spring. We show that the ground states in this model correspond to synchronized, single phase configurations where all individual units are either folded or unfolded. We then study the fine structure of the wiggly energy landscape along the reaction coordinate linking the two coherent states and describing the optimal mechanism of cooperative unfolding. Quite remarkably, our study shows the fundamental difference in the size and the structure of the folding-unfolding energy barriers in the hard (fixed displacements) and soft (fixed forces) loading devices which persists in the continuum limit. We argue that both, the synchronization and the non-equivalence of the mechanical responses in hard and soft devices, have their origin in the dominance of long-range interactions. We then apply our minimal model to skeletal muscles where the power-stroke in acto-myosin crossbridges can be interpreted as passive folding. A quantitative analysis of the muscle model shows that the relative rigidity of myosin backbone provides the long-range interaction mechanism allowing the system to effectively synchronize the power-stroke in individual crossbridges even in the presence of thermal fluctuations. In view of the prototypical nature of the proposed model, our general conclusions pertain to a variety of other biological systems where elastic interactions are mediated by effective backbones.
Frequency domain fatigue damage estimation methods suitable for deterministic load spectra
Energy Technology Data Exchange (ETDEWEB)
Henderson, A.R.; Patel, M.H. [University Coll., Dept. of Mechanical Engineering, London (United Kingdom)
2000-07-01
The evaluation of fatigue damage due to load spectra, directly in the frequency domain, is a complex phenomena but with the benefit of significant computation time savings. Various formulae have been suggested but have usually relating to a specific application only. The Dirlik method is the exception and is applicable to general cases of continuous stochastic spectra. This paper describes three approaches for evaluating discrete deterministic load spectra generated by the floating wind turbine model developed the UCL/RAL research project. (Author)
Evaluation of methods used for the direct generation of response spectra
International Nuclear Information System (INIS)
Mayers, R.L.; Muraki, T.; Jones, L.R.; Donikian, R.
1983-01-01
The paper presents an alternate methodology by which seismic in-structure response spectra may be generated directly from either ground or floor excitation spectra. The method is based upon stochastic concepts and utilizes the modal superposition solution. The philosophy of the method is based upon the notion that the evaluation of 'peak' response in uncertain excitation environments is only meaningful in a probabilistic sense. This interpretation of response spectra facilitates the generation of in-structure spectra for any non-exceedance probability (NEP). The method is validated by comparisons with a set of deterministic time-history analyses with three example models: an eleven-story building model, a containment structure stick model, and a floor mounted control panel, subjected to ten input spectrum compatible acceleration time-histories. A significant finding resulting from these examples is that the time-history method portrayed substantial variation in the resulting in-structure spectra, and therefore is unreliable for the generation of spectra. It is shown that the average of the time-history generated spectra can be estimated by the direct generation procedure, and reliable spectra may be generated for 85 NEP levels. The methodology presented herein is shown to be valid for both primary and secondary systems. Also included in the paper, is a review of the stochastic methods proposed by Singh and Der Kiureghian et. al., and the Fourier transform method proposed by Scanlan et al. (orig./HP)
Method for the deconvolution of incompletely resolved CARS spectra in chemical dynamics experiments
International Nuclear Information System (INIS)
Anda, A.A.; Phillips, D.L.; Valentini, J.J.
1986-01-01
We describe a method for deconvoluting incompletely resolved CARS spectra to obtain quantum state population distributions. No particular form for the rotational and vibrational state distribution is assumed, the population of each quantum state is treated as an independent quantity. This method of analysis differs from previously developed approaches for the deconvolution of CARS spectra, all of which assume that the population distribution is Boltzmann, and thus are limited to the analysis of CARS spectra taken under conditions of thermal equilibrium. The method of analysis reported here has been developed to deconvolute CARS spectra of photofragments and chemical reaction products obtained in chemical dynamics experiments under nonequilibrium conditions. The deconvolution procedure has been incorporated into a computer code. The application of that code to the deconvolution of CARS spectra obtained for samples at thermal equilibrium and not at thermal equilibrium is reported. The method is accurate and computationally efficient
Method of measuring neutron spectra in JMTR exclusively used for irradiation and their evaluation
International Nuclear Information System (INIS)
Sakurai, Kiyoshi
1983-01-01
In the core of the Japan Materials Testing Reactor, about 60 capsules are irradiated. These are the material capsules for irradiating reactor materials, the fuel capsules for irradiating reactor fuel, the RI capsules for producing radioisotopes and so on. In the irradiation experiment using a reactor, the information on the neutron fluence is indispensable, and the neutron fluence in the irradiated specimen part is evaluated with a dosimeter or the nuclear calculation for the core of the JMTR. At the time of irradiating reactor materials, the dosimeter Fe-54 (n,p) Mn-54 is generally used for evaluating the neutron fluence more than 1 MeV. In the case of fuel irradiation, the thermal neutron fluence is evaluated with the dosimeter Co-59 (n,γ) Co-60. It is important to examine in detail neutron spectra by both calculation and experiment in the reactors exclusively used for irradiation such as the JMTR. The neutron irradiation field in the JMTR, neutron spectrum measuring experiment, the neutron flux monitors for standardizing data, the measurement of X-ray and gamma ray, neutron guess spectrum, the compilation of neutron cross section for SAND 2, and the unfolding of neutron spectra are reported. The degree of agreement of the neutron fluence more than 1 MeV by measurement and calculation was +- 10 to 20 %. (Kako, I.)
Analysis method for beta-gamma coincidence spectra from radio-xenon isotopes
International Nuclear Information System (INIS)
Yang Wenjing; Yin Jingpeng; Huang Xiongliang; Cheng Zhiwei; Shen Maoquan; Zhang Yang
2012-01-01
Radio-xenon isotopes monitoring is one important method for the verification of CTBT, what includes the measurement methods of HPGe γ spectrometer and β-γ coincidence. The article describes the analytic flowchart and method of three-dimensional beta-gamma coincidence spectra from β-γ systems, and analyses in detail the principles and methods of the regions of interest of coincidence spectra and subtracting the interference, finally gives the formula of radioactivity of Xenon isotopes and minimum detectable concentrations. Studying on the principles of three-dimensional beta-gamma coincidence spectra, which can supply the foundation for designing the software of β-γ coincidence systems. (authors)
A digital processing method for the analysis of complex nuclear spectra
International Nuclear Information System (INIS)
Madan, V.K.; Abani, M.C.; Bairi, B.R.
1994-01-01
This paper describes a digital processing method using frequency power spectra for the analysis of complex nuclear spectra. The power spectra were estimated by employing modified discrete Fourier transform. The method was applied to observed spectral envelopes. The results for separating closely-spaced doublets in nuclear spectra of low statistical precision compared favorably with those obtained by using a popular peak fitting program SAMPO. The paper also describes limitations of the peak fitting methods. It describes the advantages of digital processing techniques for type II digital signals including nuclear spectra. A compact computer program occupying less than 2.5 kByte of memory space was written in BASIC for the processing of observed spectral envelopes. (orig.)
FTIR analysis of solid biomaterials by the familiar KBr disc technique is very often frustrated by water interference in the important protein (amide I) and carbohydrate (hydroxyl) regions of their spectra. A method was therefore devised that overcomes the difficulty and measures FTIR spectra of so...
The unfolding effects of transfer functions and processing of the pulse height distributions
Directory of Open Access Journals (Sweden)
Avdić Senada
2010-01-01
Full Text Available This paper deals with the improvements of the linear artificial neural network unfolding approach aimed at accurately determining the incident neutron spectrum. The effects of the transfer functions and pre-processing of the simulated pulse height distributions from liquid scintillation detectors on the artificial neural networks performance have been studied. A better energy resolution and higher reliability of the linear artificial neural network technique have been achieved after implementation of the results of this study. The optimized structure of the network was used to unfold both monoenergetic and continuous neutron energy spectra, such as the spectra of 252Cf and 241Am-Be sources, traditionally used in the nuclear safeguards experiments. We have demonstrated that the artificial neural network energy resolution of 0.1 MeV is comparable with the one obtained by the reference maximum likelihood expectation-maximization method which was implemented by using the one step late algorithm. Although the maximum likelihood algorithm provides the unfolded results of higher accuracy, especially for continuous neutron sources, the artificial neural network approach with the improved performances is more suitable for fast and robust determination of the neutron spectra with sufficient accuracy.
Energy Technology Data Exchange (ETDEWEB)
Kim, Taijin; Assary, Rajeev S.; Marshall, Christopher L.; Gosztola, David J.; Curtiss, Larry A.; Stair, Peter C.
2012-04-02
A combination of Raman spectroscopy and density functional methods was employed to investigate the spectral features of selected molecules: furfural, 5-hydroxymethyl furfural (HMF), methanol, acetone, acetic acid, and levulinic acid. The computed spectra and measured spectra are in excellent agreement, consistent with previous studies. Using the combination and prediction spectrum method (CPSM), we were able to predict the important spectral features of two platform chemicals, HMF and levulinic acid.The results have shown that CPSM is a useful alternative method for predicting vibrational spectra of complex molecules in the biomass transformation process.
The dynamic method for time-of-flight measurement of thermal neutron spectra from pulsed sources
International Nuclear Information System (INIS)
Pepyolyshev, Yu.N.; Chuklyaev, S.V.; Tulaev, A.B.; Bobrakov, V.F.
1995-01-01
A time-of-flight method for measurement of thermal neutron spectra in pulsed neutron sources with an efficiency more than 10 5 times higher than the standard method is described. The main problems associated with the electric current technique for time-of-flight spectra measurement are examined. The methodical errors, problems of special neutron detector design and other questions are discussed. Some experimental results for spectra from the surfaces of water and solid methane moderators obtained at the IBR-2 pulsed reactor (Dubna, Russia) are presented. (orig.)
Directory of Open Access Journals (Sweden)
D. L. Fehl
2010-12-01
Full Text Available An algorithm for spectral reconstructions (unfolds and spectrally integrated flux estimates from data obtained by a five-channel, filtered x-ray-detector array (XRD is described in detail and characterized. This diagnostic is a broad-channel spectrometer, used primarily to measure time-dependent soft x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA, and serves as both a plasma probe and a gauge of accelerator performance. The unfold method, suitable for online analysis, arises naturally from general assumptions about the x-ray source and spectral properties of the channel responses; a priori constraints control the ill-posed nature of the inversion. The unfolded spectrum is not assumed to be Planckian. This study is divided into two consecutive papers. This paper considers three major issues: (a Formulation of the unfold method.—The mathematical background, assumptions, and procedures leading to the algorithm are described: the spectral reconstruction S_{unfold}(E,t—five histogram x-ray bins j over the x-ray interval, 137≤E≤2300 eV at each time step t—depends on the shape and overlap of the calibrated channel responses and on the maximum electrical power delivered to the plasma. The x-ray flux F_{unfold} is estimated as ∫S_{unfold}(E,tdE. (b Validation with simulations.—Tests of the unfold algorithm with known static and time-varying spectra are described. These spectra included—but were not limited to—Planckian spectra S_{bb}(E,T (25≤T≤250 eV, from which noise-free channel data were simulated and unfolded. For Planckian simulations with 125≤T≤250 eV and typical responses, the binwise unfold values S_{j} and the corresponding binwise averages ⟨S_{bb}⟩_{j} agreed to ∼20%, except where S_{bb}≪max{S_{bb}}. Occasionally, unfold values S_{j}≲0 (artifacts were encountered. The algorithm recovered ≳90% of the x
A simple method for generation of back-ground-free gamma-ray spectra
International Nuclear Information System (INIS)
Kawarasaki, Y.
1976-01-01
A simple and versatile method of generating background-free γ-ray spectra is presented. This method is equivalent to the generation of a continuous background baseline over the entire energy range of spectra corresponding to the original ones obtained with a Ge(Li) detector. These background curves can not be generally expressed in a single and simple analytic form nor in the form of a power series. These background-free spectra thus obtained make it feasible to assign many tiny peaks at the stage of visual inspection of the spectra, which is difficult to do with the original ones. The automatic peak-finding and peak area calculation procedures are both applicable to these background-free spectra. Examples of the application are illustrated. The effect of the peak-shape distortion is also discussed. (Auth.)
Unfolding study of a trimeric membrane protein AcrB.
Ye, Cui; Wang, Zhaoshuai; Lu, Wei; Wei, Yinan
2014-07-01
The folding of a multi-domain trimeric α-helical membrane protein, Escherichia coli inner membrane protein AcrB, was investigated. AcrB contains both a transmembrane domain and a large periplasmic domain. Protein unfolding in sodium dodecyl sulfate (SDS) and urea was monitored using the intrinsic fluorescence and circular dichroism spectroscopy. The SDS denaturation curve displayed a sigmoidal profile, which could be fitted with a two-state unfolding model. To investigate the unfolding of separate domains, a triple mutant was created, in which all three Trp residues in the transmembrane domain were replaced with Phe. The SDS unfolding profile of the mutant was comparable to that of the wild type AcrB, suggesting that the observed signal change was largely originated from the unfolding of the soluble domain. Strengthening of trimer association through the introduction of an inter-subunit disulfide bond had little effect on the unfolding profile, suggesting that trimer dissociation was not the rate-limiting step in unfolding monitored by fluorescence emission. Under our experimental condition, AcrB unfolding was not reversible. Furthermore, we experimented with the refolding of a monomeric mutant, AcrBΔloop , from the SDS unfolded state. The CD spectrum of the refolded AcrBΔloop superimposed well onto the spectra of the original folded protein, while the fluorescence spectrum was not fully recovered. In summary, our results suggested that the unfolding of the trimeric AcrB started with a local structural rearrangement. While the refolding of secondary structure in individual monomers could be achieved, the re-association of the trimer might be the limiting factor to obtain folded wild-type AcrB. © 2014 The Protein Society.
Envelope method for background elimination from X-ray fluorescence spectra
International Nuclear Information System (INIS)
Monakhov, V.V.; Naumenko, P.A.; Chashinskaya, O.A.
2006-01-01
The influence of the background noise caused by Bremsstrahlung on the accuracy of the envelope method at x-ray fluorescence spectra processing is studied. This is carried out by the example of model spectra at different forms of Bremsstrahlung noise as well as at the presence of background noise in spectra. The interpolation by parabolic splines is used for the estimation of the error of the envelope method for the elimination of continuos background noise. It is found out that the error of the proposed method constitutes decimal parts of percent. It is shown that the envelope method is the effective technique for the elimination of the continuous Bremsstrahlung from x-ray fluorescence spectra of the first order [ru
Method of spectra parametrization of (n, x) and (n, nx) reactions induced by DT-neutrons
International Nuclear Information System (INIS)
Aleksandrov, D.V.; Kovrigin, B.S.
1980-01-01
A method for parmetrization of experimental spectra has been developed for more convenient carrying out a process of separating competing mechanisms contributions in spectra of the (n, x) and (n, nx) reactions induced with DT neutrons. Differential cross sections of competing partial processes are used. as expanding coefficients. Model spectra may be represented in the form of tabulated-given functions calculated separately from formulae of any complexity degree. Fit of model expressions is performed by the least square method (lsm). Step-by-step algorithm of nonlinear optimization is used for search for lsm- evaluations of theoretical models parameters [ru
The Dynamic Method for Time-of-Flight Measurement of Thermal Neutron Spectra from Pulsed Sources
International Nuclear Information System (INIS)
Pepelyshev, Yu.N.; Tulaev, A.B.; Bobrakov, V.F.
1994-01-01
The time-of-flight method for a measurement of thermal neutron spectra in the pulsed neutron sources with high efficiency of neutron registration, more than 10 5 times higher in comparison with traditional one, is described. The main problems connected with the electric current technique for time-of-flight spectra measurement are examined. The methodical errors, problems of a special neutron detector design and other questions are discussed. Some experimental results, spectra from surfaces of the water and solid methane moderators, obtained in the pulsed reactor IBR-2 (Dubna, Russia) are presented. 4 refs., 5 figs
Neutron spectrum unfolding using neural networks
International Nuclear Information System (INIS)
Vega C, H.R.; Hernandez D, V.M.; Manzanares A, E.
2004-01-01
An artificial neural network has been designed to obtain the neutron spectra from the Bonner spheres spectrometer's count rates. The neural network was trained using a large set of neutron spectra compiled by the International Atomic Energy Agency. These include spectra from iso- topic neutron sources, reference and operational neutron spectra obtained from accelerators and nuclear reactors. The spectra were transformed from lethargy to energy distribution and were re-binned to 31 energy groups using the MCNP 4C code. Re-binned spectra and UTA4 matrix were used to calculate the expected count rates in Bonner spheres spectrometer. These count rates were used as input and correspondent spectrum was used as output during neural network training. The network has 7 input nodes, 56 neurons as hidden layer and 31 neurons in the output layer. After training the network was tested with the Bonner spheres count rates produced by twelve neutron spectra. The network allows unfolding the neutron spectrum from count rates measured with Bonner spheres. Good results are obtained when testing count rates belong to neutron spectra used during training, acceptable results are obtained for count rates obtained from actual neutron fields; however the network fails when count rates belong to monoenergetic neutron sources. (Author)
Energy spectra of fast neutrons by nuclear emulsion method
International Nuclear Information System (INIS)
Quaresma, A.A.
1977-01-01
An experimental method which uses nuclear emulsion plates to determine the energy spectrum of fission neutrons is described. By using this technique, we have obtained the energy distribution of neutrons from spontaneous fission of Cf 2 5 2 . The results are in good agreement with whose obtained previously by others authors who have used different detection techniques, and they are consistent with a Maxwellian distribution as expected by Weisskopf's nuclear evaporation theory. (author)
The mechanical spectra of deposited materials by a composite reed vibration method
International Nuclear Information System (INIS)
Ying, X.N.; Zhang, L.; Yuan, Y.H.
2010-01-01
Recently a composite reed vibration method has been designed to measure the mechanical spectra (complex Young's modulus) of materials from liquid to solid state. The mechanical spectra of materials can be obtained from a composite system consisting of a substrate reed and of materials deposited on it. In this report, two sets of formulas to calculate the mechanical spectra of deposited materials are further analyzed. The proof is given for the previous named 'approximate formulas' (labeled as Formula II). Then the composite reed vibration method can be safely used as an extension of the mechanical spectrum method of the thin solid film. At the same time, some comments are made on previous analytical formulas (labeled as Formula I). At last, more experiments with a small amount of deposited materials are performed. It is found that smaller quantity is more favorable to achieve the intrinsic mechanical spectra of deposited materials.
Preliminary report on an intercomparison of methods for processing Ge(Li) gamma-ray spectra
International Nuclear Information System (INIS)
Parr, R.M.; Houtermans, H.; Schaerf, K.
1978-01-01
An intercomparison has been organized by the IAEA for the purpose of evaluating methods for processing Ge(Li) gamma-ray spectra. These spectra cover an energy range of about 1MeV and, with one exception, contain only well separated single peaks; another spectrum contains double peaks with various relative intensities and degrees of overlap. The spectra were prepared in such a way that the areas and positions of all peaks, relative to a standard spectrum which is also provided, are known exactly. The intercomparison enables the user to test the ability of his methods (1) to detect small peaks near the limit of detectability; (2) to determine the position and area of more easily detectable peaks, and (3) to determine the position and area of overlapping double peaks. The method of preparation of the spectra and the organization of the intercomparison are described in this report. (author)
A novel neutron energy spectrum unfolding code using particle swarm optimization
International Nuclear Information System (INIS)
Shahabinejad, H.; Sohrabpour, M.
2017-01-01
A novel neutron Spectrum Deconvolution using Particle Swarm Optimization (SDPSO) code has been developed to unfold the neutron spectrum from a pulse height distribution and a response matrix. The Particle Swarm Optimization (PSO) imitates the bird flocks social behavior to solve complex optimization problems. The results of the SDPSO code have been compared with those of the standard spectra and recently published Two-steps Genetic Algorithm Spectrum Unfolding (TGASU) code. The TGASU code have been previously compared with the other codes such as MAXED, GRAVEL, FERDOR and GAMCD and shown to be more accurate than the previous codes. The results of the SDPSO code have been demonstrated to match well with those of the TGASU code for both under determined and over-determined problems. In addition the SDPSO has been shown to be nearly two times faster than the TGASU code. - Highlights: • Introducing a novel method for neutron spectrum unfolding. • Implementation of a particle swarm optimization code for neutron unfolding. • Comparing results of the PSO code with those of recently published TGASU code. • Match results of the PSO code with those of TGASU code. • Greater convergence rate of implemented PSO code than TGASU code.
Liu, Ke; Chen, Xiaojing; Li, Limin; Chen, Huiling; Ruan, Xiukai; Liu, Wenbin
2015-02-09
The successive projections algorithm (SPA) is widely used to select variables for multiple linear regression (MLR) modeling. However, SPA used only once may not obtain all the useful information of the full spectra, because the number of selected variables cannot exceed the number of calibration samples in the SPA algorithm. Therefore, the SPA-MLR method risks the loss of useful information. To make a full use of the useful information in the spectra, a new method named "consensus SPA-MLR" (C-SPA-MLR) is proposed herein. This method is the combination of consensus strategy and SPA-MLR method. In the C-SPA-MLR method, SPA-MLR is used to construct member models with different subsets of variables, which are selected from the remaining variables iteratively. A consensus prediction is obtained by combining the predictions of the member models. The proposed method is evaluated by analyzing the near infrared (NIR) spectra of corn and diesel. The results of C-SPA-MLR method showed a better prediction performance compared with the SPA-MLR and full-spectra PLS methods. Moreover, these results could serve as a reference for combination the consensus strategy and other variable selection methods when analyzing NIR spectra and other spectroscopic techniques. Copyright © 2014 Elsevier B.V. All rights reserved.
Neutron spectrum unfolding using genetic algorithm in a Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Suman, Vitisha [Health Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sarkar, P.K., E-mail: pksarkar02@gmail.com [Manipal Centre for Natural Sciences, Manipal University, Manipal 576104 (India)
2014-02-11
A spectrum unfolding technique GAMCD (Genetic Algorithm and Monte Carlo based spectrum Deconvolution) has been developed using the genetic algorithm methodology within the framework of Monte Carlo simulations. Each Monte Carlo history starts with initial solution vectors (population) as randomly generated points in the hyper dimensional solution space that are related to the measured data by the response matrix of the detection system. The transition of the solution points in the solution space from one generation to another are governed by the genetic algorithm methodology using the techniques of cross-over (mating) and mutation in a probabilistic manner adding new solution points to the population. The population size is kept constant by discarding solutions having lesser fitness values (larger differences between measured and calculated results). Solutions having the highest fitness value at the end of each Monte Carlo history are averaged over all histories to obtain the final spectral solution. The present method shows promising results in neutron spectrum unfolding for both under-determined and over-determined problems with simulated test data as well as measured data when compared with some existing unfolding codes. An attractive advantage of the present method is the independence of the final spectra from the initial guess spectra.
Neutron spectrum unfolding using genetic algorithm in a Monte Carlo simulation
International Nuclear Information System (INIS)
Suman, Vitisha; Sarkar, P.K.
2014-01-01
A spectrum unfolding technique GAMCD (Genetic Algorithm and Monte Carlo based spectrum Deconvolution) has been developed using the genetic algorithm methodology within the framework of Monte Carlo simulations. Each Monte Carlo history starts with initial solution vectors (population) as randomly generated points in the hyper dimensional solution space that are related to the measured data by the response matrix of the detection system. The transition of the solution points in the solution space from one generation to another are governed by the genetic algorithm methodology using the techniques of cross-over (mating) and mutation in a probabilistic manner adding new solution points to the population. The population size is kept constant by discarding solutions having lesser fitness values (larger differences between measured and calculated results). Solutions having the highest fitness value at the end of each Monte Carlo history are averaged over all histories to obtain the final spectral solution. The present method shows promising results in neutron spectrum unfolding for both under-determined and over-determined problems with simulated test data as well as measured data when compared with some existing unfolding codes. An attractive advantage of the present method is the independence of the final spectra from the initial guess spectra
A nonlinear wavelet method for data smoothing of low-level gamma-ray spectra
International Nuclear Information System (INIS)
Gang Xiao; Li Deng; Benai Zhang; Jianshi Zhu
2004-01-01
A nonlinear wavelet method was designed for smoothing low-level gamma-ray spectra. The spectra of a 60 Co graduated radioactive source and a mixed soil sample were smoothed respectively according to this method and a 5 point smoothing method. The FWHM of 1,332 keV peak of 60 Co source and the absolute activities of 238 U of soil sample were calculated. The results show that the nonlinear wavelet method is better than the traditional method, with less loss of spectral peak and a more complete reduction of statistical fluctuation. (author)
A new hybrid double divisor ratio spectra method for the analysis of ternary mixtures
Youssef, Rasha M.; Maher, Hadir M.
2008-10-01
A new spectrophotometric method was developed for the simultaneous determination of ternary mixtures, without prior separation steps. This method is based on convolution of the double divisor ratio spectra, obtained by dividing the absorption spectrum of the ternary mixture by a standard spectrum of two of the three compounds in the mixture, using combined trigonometric Fourier functions. The magnitude of the Fourier function coefficients, at either maximum or minimum points, is related to the concentration of each drug in the mixture. The mathematical explanation of the procedure is illustrated. The method was applied for the assay of a model mixture consisting of isoniazid (ISN), rifampicin (RIF) and pyrazinamide (PYZ) in synthetic mixtures, commercial tablets and human urine samples. The developed method was compared with the double divisor ratio spectra derivative method (DDRD) and derivative ratio spectra-zero-crossing method (DRSZ). Linearity, validation, accuracy, precision, limits of detection, limits of quantitation, and other aspects of analytical validation are included in the text.
Assessment of modern spectral analysis methods to improve wavenumber resolution of F-K spectra
International Nuclear Information System (INIS)
Shirley, T.E.; Laster, S.J.; Meek, R.A.
1987-01-01
The improvement in wavenumber spectra obtained by using high resolution spectral estimators is examined. Three modern spectral estimators were tested, namely the Autoregressive/Maximum Entropy (AR/ME) method, the Extended Prony method, and an eigenstructure method. They were combined with the conventional Fourier method by first transforming each trace with a Fast Fourier Transform (FFT). A high resolution spectral estimator was applied to the resulting complex spatial sequence for each frequency. The collection of wavenumber spectra thus computed comprises a hybrid f-k spectrum with high wavenumber resolution and less spectral ringing. Synthetic and real data records containing 25 traces were analyzed by using the hybrid f-k method. The results show an FFT-AR/ME f-k spectrum has noticeably better wavenumber resolution and more spectral dynamic range than conventional spectra when the number of channels is small. The observed improvement suggests the hybrid technique is potentially valuable in seismic data analysis
Darwish, Hany W.; Hassan, Said A.; Salem, Maissa Y.; El-Zeiny, Badr A.
2011-12-01
Three simple, specific, accurate and precise spectrophotometric methods manipulating ratio spectra are developed for the simultaneous determination of Amlodipine besylate (AM) and Atorvastatin calcium (AT) in tablet dosage forms. The first method is first derivative of the ratio spectra ( 1DD), the second is ratio subtraction and the third is the method of mean centering of ratio spectra. The calibration curve is linear over the concentration range of 3-40 and 8-32 μg/ml for AM and AT, respectively. These methods are tested by analyzing synthetic mixtures of the above drugs and they are applied to commercial pharmaceutical preparation of the subjected drugs. Standard deviation is <1.5 in the assay of raw materials and tablets. Methods are validated as per ICH guidelines and accuracy, precision, repeatability and robustness are found to be within the acceptable limit.
DEFF Research Database (Denmark)
Larsen, Kristian Knus
2015-01-01
In recent years, many states have developed and implemented green solutions for defense. Building on these initiatives NATO formulated the NATO Green Defence Framework in 2014. The framework provides a broad basis for cooperation within the Alliance on green solutions for defense. This report aims...... to inform and support the further development of green solutions by unfolding how green technologies and green strategies have been developed and used to handle current security challenges. The report, initially, focuses on the security challenges that are being linked to green defense, namely fuel...... consumption in military operations, defense expenditure, energy security, and global climate change. The report then proceeds to introduce the NATO Green Defence Framework before exploring specific current uses of green technologies and green strategies for defense. The report concludes that a number...
UMG 3.3, Analysis of data measured with spectrometers using unfolding techniques
International Nuclear Information System (INIS)
Reginatto, Marcel; Wiegel, Burkhard; Zimbal, Andreas; Langner, Frank
2004-01-01
1 - Description of program or function: UMG (Unfolding with MAXED and GRAVEL) is a package of seven programs written for the analysis of data measured with spectrometers that require the use of unfolding techniques. The program MAXED applies the maximum entropy principle to the unfolding problem, and the program GRAVEL uses a modified SAND-II algorithm to do the unfolding. There are two versions of each: MXD F C33 and GRV F C33 for 'few-channel' unfolding (e.g., Bonner sphere spectrometers) and MXD M C33 and GRV M C33 for 'multi-channel' unfolding (e.g., NE-213). The program IQU can be used to calculate integral quantities for both MAXED and GRAVEL solution spectra and, in the case of MAXED solutions, it can also be used to calculate the uncertainty in these values as well as the uncertainty in the solution spectrum. The uncertainty calculation is handled in the following way: given a solution spectrum generated by MAXED, the program IQU considers variations in the measured data and in the default spectrum and uses standard Methods to do sensitivity analysis and uncertainty propagation. There are two versions: IQU F C33 for 'few-channel' unfolding and IQU M C33 for 'multi-channel' unfolding. The program UMGPlot can be used to display the results from the unfolding programs MAXED and GRAVEL in graphical form in a quick and easy way. 2 - Methods: MAXED is based on the maximum entropy principle. The solution to the unfolding problem is obtained by maximisation of the relative entropy (used here in the form due to Skilling, which is a generalisation of the usual expression to distributions that are not necessarily normalized) subject to constraints imposed by the measurements. This approach permits the inclusion of prior information in a well-defined and mathematically consistent way, and it leads to a solution spectrum that is a non-negative function which can be written in closed form. This last feature permits the use of standard Methods for sensitivity analysis and
Quantitative Evaluation of gamma-Spectrum Analysis Methods using IAEA Test Spectra
DEFF Research Database (Denmark)
Nielsen, Sven Poul
1982-01-01
A description is given of a γ-spectrum analysis method based on nonlinear least-squares fitting. The quality of the method is investigated by using statistical tests on the results from analyses of IAEA test spectra. By applying an empirical correction factor of 0.75 to the calculated peak-area u...
A method to reproduce alpha-particle spectra measured with semiconductor detectors.
Timón, A Fernández; Vargas, M Jurado; Sánchez, A Martín
2010-01-01
A method is proposed to reproduce alpha-particle spectra measured with silicon detectors, combining analytical and computer simulation techniques. The procedure includes the use of the Monte Carlo method to simulate the tracks of alpha-particles within the source and in the detector entrance window. The alpha-particle spectrum is finally obtained by the convolution of this simulated distribution and the theoretical distributions representing the contributions of the alpha-particle spectrometer to the spectrum. Experimental spectra from (233)U and (241)Am sources were compared with the predictions given by the proposed procedure, showing good agreement. The proposed method can be an important aid for the analysis and deconvolution of complex alpha-particle spectra. Copyright 2009 Elsevier Ltd. All rights reserved.
International Nuclear Information System (INIS)
Kelly, J.G.; Vehar, D.W.
1987-12-01
Neutron spectra have been measured by the foil-activation method in 13 different environments in and around the Sandia Pulsed Reactor, the White Sands Missile Range Fast Burst Reactor, and the Sandia Annular Core Research Reactor. The spectra were obtained by using the SANDII code in a manner that was not dependent on the initial trial. This altered technique is better suited for the determination of spectra in environments that are difficult to predict by calculation, and it tends to reveal features that may be biased out by the use of standard trial-dependent methods. For some of the configurations, studies have also been made of how well the solution is determined in each energy region. The experimental methods and the techniques used in the analyses are thoroughly explained. 34 refs., 51 figs., 40 tabs
Defining a methodology for benchmarking spectrum unfolding codes
International Nuclear Information System (INIS)
Meyer, W.; Kirmser, P.G.; Miller, W.H.; Hu, K.K.
1976-01-01
It has long been recognized that different neutron spectrum unfolding codes will produce significantly different results when unfolding the same measured data. In reviewing the results of such analyses it has been difficult to determine which result if any is the best representation of what was measured by the spectrometer detector. A proposal to develop a benchmarking procedure for spectrum unfolding codes is presented. The objective of the procedure will be to begin to develop a methodology and a set of data with a well established and documented result that could be used to benchmark and standardize the various unfolding methods and codes. It is further recognized that development of such a benchmark must involve a consensus of the technical community interested in neutron spectrum unfolding
International Nuclear Information System (INIS)
Nagy, D.L.; Dengler, J.; Ritter, G.
1988-01-01
A model-independent evaluation of the components of poorly resolved Moessbauer spectra based on a linear combination method is possible if there is a parameter as a function of which the shape of the individual components do not but their intensities do change and the dependence of the intensities on this parameter is known. The efficiency of the method is demonstrated on the example of low temperature magnetically split spectra of the high-T c superconductor YBa 2 (Cu 0.9 Fe 0 .1 ) 3 O 7-y . (author)
DEFF Research Database (Denmark)
Blaaberg, Søren; Öhman, Filip; Mørk, Jesper
2008-01-01
We present a theoretical method for obtaining small-signal responses in a spatially resolved active semiconductor waveguide including finite end-facet reflectivities and amplified spontaneous emission. RF-modulation responses and output noise spectra of an SOA are shown....
International Nuclear Information System (INIS)
Reed, D.L.; Symons, C.R.
1965-01-01
A method of calculation is given which assists the analyses of chopper measurements of spectra from ZENITH and enables complex multigroup theoretical calculations of the spectra to be put into a form which may be compared with experiment. In addition the theory of the cut-off function has been extended to give analytical expressions which take into account the effects of sub-collimators, off centre slits and of a rotor made of a material partially transparent to neutrons. The theoretical cut-off function suggested shows good agreement with experiment. (author)
A simple method for conversion of airborne gamma-ray spectra to ground level doses
DEFF Research Database (Denmark)
Korsbech, Uffe C C; Bargholz, Kim
1996-01-01
A new and simple method for conversion of airborne NaI(Tl) gamma-ray spectra to dose rates at ground level has been developed. By weighting the channel count rates with the channel numbers a spectrum dose index (SDI) is calculated for each spectrum. Ground level dose rates then are determined...... by multiplying the SDI by an altitude dependent conversion factor. The conversion factors are determined from spectra based on Monte Carlo calculations. The results are compared with measurements in a laboratory calibration set-up. IT-NT-27. June 1996. 27 p....
Energy Technology Data Exchange (ETDEWEB)
Reed, D L; Symons, C R [General Reactor Physics Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)
1965-01-15
A method of calculation is given which assists the analyses of chopper measurements of spectra from ZENITH and enables complex multigroup theoretical calculations of the spectra to be put into a form which may be compared with experiment. In addition the theory of the cut-off function has been extended to give analytical expressions which take into account the effects of sub-collimators, off centre slits and of a rotor made of a material partially transparent to neutrons. The theoretical cut-off function suggested shows good agreement with experiment. (author)
The generalized sturmian method for calculating spectra of atoms and ions
DEFF Research Database (Denmark)
Avery, James Emil; Avery, John Scales
2003-01-01
The properties of generalized Sturmian basis sets are reviewed, and functions of this type are used to perform direct configuration interaction calculations on the spectra of atoms and ions. Singlet excited states calculated in this way show good agreement with experimentally measured spectra. When...... the generalized Sturmian method is applied to atoms, the configurations are constructed from hydrogenlike atomic orbitals with an effective charge which is characteristic of the configuration. Thus, orthonormality between the orbitals of different configurations cannot be assumed, and the generalized Slater...
AN EMPIRICAL METHOD FOR IMPROVING THE QUALITY OF RXTE HEXTE SPECTRA
Energy Technology Data Exchange (ETDEWEB)
Garcia, Javier A.; Steiner, James F.; McClintock, Jeffrey E. [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States); Grinberg, Victoria [MIT Kavli Institute for Astrophysics and Space Research, MIT, 70 Vassar Street, Cambridge, MA 02139 (United States); Pottschmidt, Katja [Department of Physics and Center for Space Science and Technology, UMBC, Baltimore, MD 21250 (United States); Rothschild, Richard E., E-mail: javier@head.cfa.harvard.edu, E-mail: jem@cfa.harvard.edu, E-mail: jsteiner@mit.edu, E-mail: grinberg@space.mit.edu, E-mail: katja@milkyway.gsfc.nasa.gov, E-mail: rrothschild@ucsd.edu [Center for Astrophysics and Space Sciences, University of California at San Diego, La Jolla, CA (United States)
2016-03-01
We have developed a correction tool to improve the quality of Rossi X-ray Timing Explorer (RXTE) High Energy X-ray Timing Experiment (HEXTE) spectra by employing the same method we used earlier to improve the quality of RXTE Proportional Counter Array (PCA) spectra. We fit all of the hundreds of HEXTE spectra of the Crab individually to a simple power-law model, some 37 million counts in total for Cluster A and 39 million counts for Cluster B, and we create for each cluster a combined spectrum of residuals. We find that the residual spectrum of Cluster A is free of instrumental artifacts while that of Cluster B contains significant features with amplitudes ∼1%; the most prominent is in the energy range 30–50 keV, which coincides with the iodine K edge. Starting with the residual spectrum for Cluster B, via an iterative procedure we created the calibration tool hexBcorr for correcting any Cluster B spectrum of interest. We demonstrate the efficacy of the tool by applying it to Cluster B spectra of two bright black holes, which contain several million counts apiece. For these spectra, application of the tool significantly improves the goodness of fit, while affecting only slightly the broadband fit parameters. The tool may be important for the study of spectral features, such as cyclotron lines, a topic that is beyond the scope of this paper.
International Nuclear Information System (INIS)
Baez Pedrajo, A.B.
1974-01-01
The essence of the work is a computer program by which the gamma spectrum of a radioisotope mixture can be analysed in accordance with a library of spectra for the elements assumed to make up the mixture. The program forms a linear combination of standards by the method of least linear squares, analyses the spectrum obtained with respect to the original, and applies to the results the criteria of mean value, variance, standard deviation, γ 2 and its quotient ratio, and the correlation coefficient. The program, written in Fortran, has no limitations as regards the number of channels for each spectrum or the number of spectra, provided all spectra are compatible (same number of channels). As the experimental part of the work a numerical example is given and analysed in critical form to evaluate the suitability of the computer program. (author)
Genetic Algorithms: A New Method for Neutron Beam Spectral Characterization
International Nuclear Information System (INIS)
David W. Freeman
2000-01-01
A revolutionary new concept for solving the neutron spectrum unfolding problem using genetic algorithms (GAs) has recently been introduced. GAs are part of a new field of evolutionary solution techniques that mimic living systems with computer-simulated chromosome solutions that mate, mutate, and evolve to create improved solutions. The original motivation for the research was to improve spectral characterization of neutron beams associated with boron neutron capture therapy (BNCT). The GA unfolding technique has been successfully applied to problems with moderate energy resolution (up to 47 energy groups). Initial research indicates that the GA unfolding technique may well be superior to popular unfolding methods in common use. Research now under way at Kansas State University is focused on optimizing the unfolding algorithm and expanding its energy resolution to unfold detailed beam spectra based on multiple foil measurements. Indications are that the final code will significantly outperform current, state-of-the-art codes in use by the scientific community
Method for total automation of many-dimensionl diffraction spectra analysis
International Nuclear Information System (INIS)
Zlokazov, V.B.
1985-01-01
A method meant for automatic analysis of amplitude many-dimensional spectra is described. At the first stage peak search including the procedures of smoothing, identification of peak vertices and their sorting is realized. The method is used in the FIND 2 and DOMUS FORTRAN programs that can operate both on the ES-1040 and CDC-6500 type large computers and SM-3 and SM-4 type small computers
Full-sky formulae for weak lensing power spectra from total angular momentum method
International Nuclear Information System (INIS)
Yamauchi, Daisuke; Taruya, Atsushi; Namikawa, Toshiya
2013-01-01
We systematically derive full-sky formulae for the weak lensing power spectra generated by scalar, vector and tensor perturbations from the total angular momentum (TAM) method. Based on both the geodesic and geodesic deviation equations, we first give the gauge-invariant expressions for the deflection angle and Jacobi map as observables of the CMB lensing and cosmic shear experiments. We then apply the TAM method, originally developed in the theoretical studies of CMB, to a systematic derivation of the angular power spectra. The TAM representation, which characterizes the total angular dependence of the spatial modes projected along a line-of-sight, can carry all the information of the lensing modes generated by scalar, vector, and tensor metric perturbations. This greatly simplifies the calculation, and we present a complete set of the full-sky formulae for angular power spectra in both the E-/B-mode cosmic shear and gradient-/curl-mode lensing potential of deflection angle. Based on the formulae, we give illustrative examples of non-vanishing B-mode cosmic shear and curl-mode of deflection angle in the presence of the vector and tensor perturbations, and explicitly compute the power spectra
International Nuclear Information System (INIS)
Visbal, Jorge H. Wilches; Costa, Alessandro M.
2016-01-01
Percentage depth dose of electron beams represents an important item of data in radiation therapy treatment since it describes the dosimetric properties of these. Using an accurate transport theory, or the Monte Carlo method, has been shown obvious differences between the dose distribution of electron beams of a clinical accelerator in a water simulator object and the dose distribution of monoenergetic electrons of nominal energy of the clinical accelerator in water. In radiotherapy, the electron spectra should be considered to improve the accuracy of dose calculation since the shape of PDP curve depends of way how radiation particles deposit their energy in patient/phantom, that is, the spectrum. Exist three principal approaches to obtain electron energy spectra from central PDP: Monte Carlo Method, Direct Measurement and Inverse Reconstruction. In this work it will be presented the Simulated Annealing method as a practical, reliable and simple approach of inverse reconstruction as being an optimal alternative to other options. (author)
International Nuclear Information System (INIS)
Bogdanova, N.B.; Todorov, S.T.; Ososkov, G.A.
2015-01-01
Orthonormal polynomial expansion method (OPEM) is applied to the data obtained by the method of energy spectra to the liquid of the biomass of wheat in the case when herbicides are used. Since the biomass of a biological object contains liquid composed mainly of water, the method of water spectra is applicable to this case as well. For comparison, the similar data obtained from control sample consisting of wheat liquid without the application of herbicides are shown. The total variance OPEM is involved including errors in both dependent and independent variables. Special criteria are used for evaluating the optimal polynomial degree and the number of iterations. The presented numerical results show good agreement with the experimental data. The developed analysis frame is of interest for future analysis in theoretical ecology.
Comparison of methods for H*(10) calculation from measured LaBr3(Ce) detector spectra.
Vargas, A; Cornejo, N; Camp, A
2018-07-01
The Universitat Politecnica de Catalunya (UPC) and the Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT) have evaluated methods based on stripping, conversion coefficients and Maximum Likelihood Estimation using Expectation Maximization (ML-EM) in calculating the H*(10) rates from photon pulse-height spectra acquired with a spectrometric LaBr 3 (Ce)(1.5″ × 1.5″) detector. There is a good agreement between results of the different H*(10) rate calculation methods using the spectra measured at the UPC secondary standard calibration laboratory in Barcelona. From the outdoor study at ESMERALDA station in Madrid, it can be concluded that the analysed methods provide results quite similar to those obtained with the reference RSS ionization chamber. In addition, the spectrometric detectors can also facilitate radionuclide identification. Copyright © 2018 Elsevier Ltd. All rights reserved.
Advanced aircraft service life monitoring method via flight-by-flight load spectra
Lee, Hongchul
This research is an effort to understand current method and to propose an advanced method for Damage Tolerance Analysis (DTA) for the purpose of monitoring the aircraft service life. As one of tasks in the DTA, the current indirect Individual Aircraft Tracking (IAT) method for the F-16C/D Block 32 does not properly represent changes in flight usage severity affecting structural fatigue life. Therefore, an advanced aircraft service life monitoring method based on flight-by-flight load spectra is proposed and recommended for IAT program to track consumed fatigue life as an alternative to the current method which is based on the crack severity index (CSI) value. Damage Tolerance is one of aircraft design philosophies to ensure that aging aircrafts satisfy structural reliability in terms of fatigue failures throughout their service periods. IAT program, one of the most important tasks of DTA, is able to track potential structural crack growth at critical areas in the major airframe structural components of individual aircraft. The F-16C/D aircraft is equipped with a flight data recorder to monitor flight usage and provide the data to support structural load analysis. However, limited memory of flight data recorder allows user to monitor individual aircraft fatigue usage in terms of only the vertical inertia (NzW) data for calculating Crack Severity Index (CSI) value which defines the relative maneuver severity. Current IAT method for the F-16C/D Block 32 based on CSI value calculated from NzW is shown to be not accurate enough to monitor individual aircraft fatigue usage due to several problems. The proposed advanced aircraft service life monitoring method based on flight-by-flight load spectra is recommended as an improved method for the F-16C/D Block 32 aircraft. Flight-by-flight load spectra was generated from downloaded Crash Survival Flight Data Recorder (CSFDR) data by calculating loads for each time hack in selected flight data utilizing loads equations. From
The covariance matrix of neutron spectra used in the REAL 84 exercise
International Nuclear Information System (INIS)
Matzke, M.
1986-08-01
Covariance matrices of continuous functions are discussed. It is pointed out that the number of non-vanishing eigenvalues corresponds to the number of random variables (parameters) involved in the construction of the continuous functions. The covariance matrices used in the REAL 84 international intercomparison of unfolding methods of neutron spectra are investigated. It is shown that a small rank of these covariance matrices leads to a restriction of the possible solution spectra. (orig.) [de
Hosseini, Seyed Abolfazl; Esmaili Paeen Afrakoti, Iman
2018-01-17
The purpose of the present study was to reconstruct the energy spectrum of a poly-energetic neutron source using an algorithm developed based on an Adaptive Neuro-Fuzzy Inference System (ANFIS). ANFIS is a kind of artificial neural network based on the Takagi-Sugeno fuzzy inference system. The ANFIS algorithm uses the advantages of both fuzzy inference systems and artificial neural networks to improve the effectiveness of algorithms in various applications such as modeling, control and classification. The neutron pulse height distributions used as input data in the training procedure for the ANFIS algorithm were obtained from the simulations performed by MCNPX-ESUT computational code (MCNPX-Energy engineering of Sharif University of Technology). Taking into account the normalization condition of each energy spectrum, 4300 neutron energy spectra were generated randomly. (The value in each bin was generated randomly, and finally a normalization of each generated energy spectrum was performed). The randomly generated neutron energy spectra were considered as output data of the developed ANFIS computational code in the training step. To calculate the neutron energy spectrum using conventional methods, an inverse problem with an approximately singular response matrix (with the determinant of the matrix close to zero) should be solved. The solution of the inverse problem using the conventional methods unfold neutron energy spectrum with low accuracy. Application of the iterative algorithms in the solution of such a problem, or utilizing the intelligent algorithms (in which there is no need to solve the problem), is usually preferred for unfolding of the energy spectrum. Therefore, the main reason for development of intelligent algorithms like ANFIS for unfolding of neutron energy spectra is to avoid solving the inverse problem. In the present study, the unfolded neutron energy spectra of 252Cf and 241Am-9Be neutron sources using the developed computational code were
Efficient algorithm for generating spectra using line-by-line methods
International Nuclear Information System (INIS)
Sonnad, V.; Iglesias, C.A.
2011-01-01
A method is presented for efficient generation of spectra using line-by-line approaches. The only approximation is replacing the line shape function with an interpolation procedure, which makes the method independent of the line profile functional form. The resulting computational savings for large number of lines is proportional to the number of frequency points in the spectral range. Therefore, for large-scale problems the method can provide speedups of two orders of magnitude or more. A method was presented to generate line-by-line spectra efficiently. The first step was to replace the explicit calculation of the profile by the Newton divided-differences interpolating polynomial. The second step is to accumulate the lines effectively reducing their number to the number of frequency points. The final step is recognizing the resulting expression as a convolution and amenable to FFT methods. The reduction in computational effort for a configuration-to-configuration transition array with large number of lines is proportional to the number of frequency points. The method involves no approximations except for replacing the explicit profile evaluation by interpolation. Specifically, the line accumulation and convolution are exact given the interpolation procedure. Furthermore, the interpolation makes the method independent of the line profile functional form contrary to other schemes using FFT methods to generate line-by-line spectra but relying on the analytic form of the profile Fourier transform. Finally, the method relies on a uniform frequency mesh. For non-uniform frequency meshes, however, the method can be applied by using a suitable temporary uniform mesh and the results interpolated onto the final mesh with little additional cost.
Application of NASVD method in the CE1-GRS spectra analysis
International Nuclear Information System (INIS)
Yang Jia; Ge Liangquan; Xiong Shengqing
2010-01-01
From the spectral shape features of the Chang'e-1 gamma-ray spectrometer (CE1-GRS) spectra data of level 3, it is difficult to identify elemental composition of the lunar surface. The paper proposes using Noise Adjusted Singular Value Decomposition (NASVD) method to qualitative analysis of CE1-GRS spectra. The result shows that a number of possible elements such as U, Th, K, Fe, Ti, Si, O, Al, Mg and Ca are qualitatively determined by this method.On the other hand, for each measured spectrum, the absolute value of the amplitude corresponding to the first spectral component indicates the total activity of its corresponding lunar surface region's radioactivity. (authors)
Energy Technology Data Exchange (ETDEWEB)
Harami, Taikan, E-mail: harami.taikan@jaea.go.jp [Japan Atomic Energy Agency (Japan); Kitao, Shinji; Kobayashi, Yasuhiro [Kyoto University, Research Reactor Institute (Japan); Mitsui, Takaya [Japan Atomic Energy Agency (Japan)
2008-01-15
The unfolded heme structure in myoglobin is controversial because of no chance of direct X-ray structure analyses. The unfolding of carbonmonoxy myoglobin (MbCO) by guanidine hydrochloride (GdnHCl) was studied by the Moessbauer spectroscopy. The spectra show the presence of a sort of spectrum in the unfolded MbCO, independent on the concentration of GdnHCl from 1 to 6 M and the increase of the fraction of unfolded MbCO, depending on the GdnHCl concentration. The isomer shift of the iron of heme in the unfolded MbCO was identified to be different from that of the native MbCO as the globin structure in Mb collapses under the unfolded conditions. This result and the existing related Moessbauer data proved that the heme in the unfolded MbCO may remain coordinated to the proximal histidine.
Gamma ray energy loss spectra simulation in NaI detectors with the Monte Carlo method
International Nuclear Information System (INIS)
Vieira, W.J.
1982-01-01
With the aim of studying and applying the Monte Carlo method, a computer code was developed to calculate the pulse height spectra and detector efficiencies for gamma rays incident on NaI (Tl) crystals. The basic detector processes in NaI (Tl) detectors are given together with an outline of Monte Carlo methods and a general review of relevant published works. A detailed description of the application of Monte Carlo methods to ν-ray detection in NaI (Tl) detectors is given. Comparisons are made with published, calculated and experimental, data. (Author) [pt
A model independent method to deconvolve hard X-ray spectra
International Nuclear Information System (INIS)
Polcaro, V.F.; Bazzano, A.; Ubertini, P.; La Padula, C.
1984-01-01
A general purpose method to deconvolve the energy spectra detected by means of the use of a hard X-ray telescope is described. The procedure does not assume any form of input spectrum and the observed energy loss spectrum is directly deconvolved into the incident photon spectrum, the form of which can be determined independently of physical interpretation of the data. Deconvolution of the hard X-ray spectrum of Her X-1, detected during the HXR 81M experiment, by the method independent method is presented. (orig.)
International Nuclear Information System (INIS)
Manrique, John Peter O.; Costa, Alessandro M.
2016-01-01
The spectral distribution of megavoltage X-rays used in radiotherapy departments is a fundamental quantity from which, in principle, all relevant information required for radiotherapy treatments can be determined. To calculate the dose delivered to the patient who make radiation therapy, are used treatment planning systems (TPS), which make use of convolution and superposition algorithms and which requires prior knowledge of the photon fluence spectrum to perform the calculation of three-dimensional doses and thus ensure better accuracy in the tumor control probabilities preserving the normal tissue complication probabilities low. In this work we have obtained the photon fluence spectrum of X-ray of the SIEMENS ONCOR linear accelerator of 6 MV, using an character-inverse method to the reconstruction of the spectra of photons from transmission curves measured for different thicknesses of aluminum; the method used for reconstruction of the spectra is a stochastic technique known as generalized simulated annealing (GSA), based on the work of quasi-equilibrium statistic of Tsallis. For the validation of the reconstructed spectra we calculated the curve of percentage depth dose (PDD) for energy of 6 MV, using Monte Carlo simulation with Penelope code, and from the PDD then calculate the beam quality index TPR_2_0_/_1_0. (author)
Neutron spectrum unfolding: Pt. 2
International Nuclear Information System (INIS)
Matiullah; Wiyaja, D.S.; Berzonis, M.A.; Bondars, H.; Lapenas, A.A.; Kudo, K.; Majeed, A.; Durrani, S.A.
1991-01-01
In Part I of this paper, we described the use of the computer code SAIPS in neutron spectrum unfolding. Here in Part II, we present our experimental work carried out to study the shape of the neutron spectrum in different experimental channels of a 5 MW light-water cooled and moderated research reactor. The spectral neutron flux was determined using various fission foils (placed in close contact with mica track detectors) and activation detectors. From the measured activities, the neutron spectrum was unfolded by SAIPS. (author)
An innovative method for extracting isotopic information from low-resolution gamma spectra
International Nuclear Information System (INIS)
Miko, D.; Estep, R.J.; Rawool-Sullivan, M.W.
1998-01-01
A method is described for the extraction of isotopic information from attenuated gamma ray spectra using the gross-count material basis set (GC-MBS) model. This method solves for the isotopic composition of an unknown mixture of isotopes attenuated through an absorber of unknown material. For binary isotopic combinations the problem is nonlinear in only one variable and is easily solved using standard line optimization techniques. Results are presented for NaI spectrum analyses of various binary combinations of enriched uranium, depleted uranium, low burnup Pu, 137 Cs, and 133 Ba attenuated through a suite of absorbers ranging in Z from polyethylene through lead. The GC-MBS method results are compared to those computed using ordinary response function fitting and with a simple net peak area method. The GC-MBS method was found to be significantly more accurate than the other methods over the range of absorbers and isotopic blends studied
Chen, Kun; Zhang, Hongyuan; Wei, Haoyun; Li, Yan
2014-08-20
In this paper, we propose an improved subtraction algorithm for rapid recovery of Raman spectra that can substantially reduce the computation time. This algorithm is based on an improved Savitzky-Golay (SG) iterative smoothing method, which involves two key novel approaches: (a) the use of the Gauss-Seidel method and (b) the introduction of a relaxation factor into the iterative procedure. By applying a novel successive relaxation (SG-SR) iterative method to the relaxation factor, additional improvement in the convergence speed over the standard Savitzky-Golay procedure is realized. The proposed improved algorithm (the RIA-SG-SR algorithm), which uses SG-SR-based iteration instead of Savitzky-Golay iteration, has been optimized and validated with a mathematically simulated Raman spectrum, as well as experimentally measured Raman spectra from non-biological and biological samples. The method results in a significant reduction in computing cost while yielding consistent rejection of fluorescence and noise for spectra with low signal-to-fluorescence ratios and varied baselines. In the simulation, RIA-SG-SR achieved 1 order of magnitude improvement in iteration number and 2 orders of magnitude improvement in computation time compared with the range-independent background-subtraction algorithm (RIA). Furthermore the computation time of the experimentally measured raw Raman spectrum processing from skin tissue decreased from 6.72 to 0.094 s. In general, the processing of the SG-SR method can be conducted within dozens of milliseconds, which can provide a real-time procedure in practical situations.
ADVANCEMENTS IN TIME-SPECTRA ANALYSIS METHODS FOR LEAD SLOWING-DOWN SPECTROSCOPY
International Nuclear Information System (INIS)
Smith, Leon E.; Anderson, Kevin K.; Gesh, Christopher J.; Shaver, Mark W.
2010-01-01
Direct measurement of Pu in spent nuclear fuel remains a key challenge for safeguarding nuclear fuel cycles of today and tomorrow. Lead slowing-down spectroscopy (LSDS) is an active nondestructive assay method that has the potential to provide independent, direct measurement of Pu and U isotopic mass with an uncertainty lower than the approximately 10 percent typical of today's confirmatory assay methods. Pacific Northwest National Laboratory's (PNNL) previous work to assess the viability of LSDS for the assay of pressurized water reactor (PWR) assemblies indicated that the method could provide direct assay of Pu-239 and U-235 (and possibly Pu-240 and Pu-241) with uncertainties less than a few percent, assuming suitably efficient instrumentation, an intense pulsed neutron source, and improvements in the time-spectra analysis methods used to extract isotopic information from a complex LSDS signal. This previous simulation-based evaluation used relatively simple PWR fuel assembly definitions (e.g. constant burnup across the assembly) and a constant initial enrichment and cooling time. The time-spectra analysis method was founded on a preliminary analytical model of self-shielding intended to correct for assay-signal nonlinearities introduced by attenuation of the interrogating neutron flux within the assembly.
Using the SAND-II and MLM methods to reconstruct fast neutron spectra
International Nuclear Information System (INIS)
Bondars, Kh.Ya.; Kamnev, V.A.; Lapenas, A.A.; Troshin, V.S.
1981-01-01
The reconstruction of fast neutron spectra from measured reaction rates may be reduced to the solution of Fredholm's integral equation of the first kind. This problem falls in the category of incorrectly formulated problems, and so additional information is required concerning the unknown function i.e. concerning the differential energy dependence of the neutron, flux density sup(phi)(E). There are various methods for seeking a solution to the problem as formulated above. One of the best-known methods used in the USSR is the maximum likelihood method (MLM) (or directional difference method (DDM)), whereas SAND-II is commonly used abroad. The purpose of this paper is to compare the MLM and SAND-II methods, taking as an example the processing of measurement data which were obtained in the B-2 beam line at the BR-10 reactor in order to determine the composition of shielding for a fast reactor
Study on thermal neutron spectra in reactor moderators by time-of-flight method
International Nuclear Information System (INIS)
Akino, Fujiyoshi
1982-12-01
Prediction of thermal neutron spectra in a reactor core plays very important role in the neutronic design of the reactor for obtaining the accurate thermal group constants. It is well known that the neutron scattering properties of the moderator materials markedly influence the thermal neutron spectra. Therefore, 0 0 angular dependent thermal neutron spectra were measured by the time-of-flight method in the following moderator bulks 1) Graphite bulk poisoned with boron at the temperatures from 20 to 800 0 C, 2) Light water bulk poisoned with Cadmium and/or Indium, 3) Light water-natural uranium heterogeneous bulk. The measured results were compared with calculation utilizing Young-Koppel and Haywood scattering model for graphite and light water respectively. On the other hand, a variety of 20% enriched uranium loaded and graphite moderated cores consisting of the different lattice cell in a wide range of the carbon to uranium atomic ratio have been built at Semi-Homogeneous Critical Experimental Assembly (SHE) to perform the critical experiments related to Very High Temperature Reactor (VHTR). The experimental data were for the critical masses in 235 U, reactivity worths of experimental burnable poison rods, thorium rods, natural-uranium rods and experimental control rods and kinetic parameters. It is made clear from comparison between measurement and calculation that the accurate thermal group constants can be obtained by use of the Young-Koppel and Haywood neutron scattering models if heterogeneity of reactor core lattices is taken into account precisely. (author)
International Nuclear Information System (INIS)
Nemtsova, O.M.
2006-01-01
The task of Moessbauer spectra processing of complex locally inhomogeneous or multi-phase systems is to reveal subspectral contributions with appreciably different values of hyperfine interaction parameters (HFI) in them. A universal method of processing such spectra is suggested which allows to extract the probability density distribution (PDD) of HFI parameters corresponding to the subspectra with essentially different parameters values. The basis of the method is Tikhonov's regularization method with selection for each subspectrum its own value of the regularization parameter. The universal application of the method is demonstrated in the examples of processing real spectra with different sets of subspectral contributions
OPERATOR NORM INEQUALITIES BETWEEN TENSOR UNFOLDINGS ON THE PARTITION LATTICE.
Wang, Miaoyan; Duc, Khanh Dao; Fischer, Jonathan; Song, Yun S
2017-05-01
Interest in higher-order tensors has recently surged in data-intensive fields, with a wide range of applications including image processing, blind source separation, community detection, and feature extraction. A common paradigm in tensor-related algorithms advocates unfolding (or flattening) the tensor into a matrix and applying classical methods developed for matrices. Despite the popularity of such techniques, how the functional properties of a tensor changes upon unfolding is currently not well understood. In contrast to the body of existing work which has focused almost exclusively on matricizations, we here consider all possible unfoldings of an order- k tensor, which are in one-to-one correspondence with the set of partitions of {1, …, k }. We derive general inequalities between the l p -norms of arbitrary unfoldings defined on the partition lattice. In particular, we demonstrate how the spectral norm ( p = 2) of a tensor is bounded by that of its unfoldings, and obtain an improved upper bound on the ratio of the Frobenius norm to the spectral norm of an arbitrary tensor. For specially-structured tensors satisfying a generalized definition of orthogonal decomposability, we prove that the spectral norm remains invariant under specific subsets of unfolding operations.
Fehl, D. L.; Chandler, G. A.; Stygar, W. A.; Olson, R. E.; Ruiz, C. L.; Hohlfelder, J. J.; Mix, L. P.; Biggs, F.; Berninger, M.; Frederickson, P. O.; Frederickson, R.
2010-12-01
An algorithm for spectral reconstructions (unfolds) and spectrally integrated flux estimates from data obtained by a five-channel, filtered x-ray-detector array (XRD) is described in detail and characterized. This diagnostic is a broad-channel spectrometer, used primarily to measure time-dependent soft x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA), and serves as both a plasma probe and a gauge of accelerator performance. The unfold method, suitable for online analysis, arises naturally from general assumptions about the x-ray source and spectral properties of the channel responses; a priori constraints control the ill-posed nature of the inversion. The unfolded spectrum is not assumed to be Planckian. This study is divided into two consecutive papers. This paper considers three major issues: (a) Formulation of the unfold method.—The mathematical background, assumptions, and procedures leading to the algorithm are described: the spectral reconstruction Sunfold(E,t)—five histogram x-ray bins j over the x-ray interval, 137≤E≤2300eV at each time step t—depends on the shape and overlap of the calibrated channel responses and on the maximum electrical power delivered to the plasma. The x-ray flux Funfold is estimated as ∫Sunfold(E,t)dE. (b) Validation with simulations.—Tests of the unfold algorithm with known static and time-varying spectra are described. These spectra included—but were not limited to—Planckian spectra Sbb(E,T) (25≤T≤250eV), from which noise-free channel data were simulated and unfolded. For Planckian simulations with 125≤T≤250eV and typical responses, the binwise unfold values Sj and the corresponding binwise averages ⟨Sbb⟩j agreed to ˜20%, except where Sbb≪max{Sbb}. Occasionally, unfold values Sj≲0 (artifacts) were encountered. The algorithm recovered ≳90% of the x-ray flux over the wider range, 75≤T≤250eV. For lower T, the
Genetic algorithms - A new technique for solving the neutron spectrum unfolding problem
International Nuclear Information System (INIS)
Freeman, David W.; Edwards, D. Ray; Bolon, Albert E.
1999-01-01
A new technique utilizing genetic algorithms has been applied to the Bonner sphere neutron spectrum unfolding problem. Genetic algorithms are part of a relatively new field of 'evolutionary' solution techniques that mimic living systems with computer-simulated 'chromosome' solutions. Solutions mate and mutate to create better solutions. Several benchmark problems, considered representative of radiation protection environments, have been evaluated using the newly developed UMRGA code which implements the genetic algorithm unfolding technique. The results are compared with results from other well-established unfolding codes. The genetic algorithm technique works remarkably well and produces solutions with relatively high spectral qualities. UMRGA appears to be a superior technique in the absence of a priori data - it does not rely on 'lucky' guesses of input spectra. Calculated personnel doses associated with the unfolded spectra match benchmark values within a few percent
Acceptable solutions obtained by unfolding noisy data with a conjugate gradient technique
International Nuclear Information System (INIS)
Lang, D.W.
1976-01-01
A linear resolution function in a physical measurement leads to data values and standard deviations at, say, N points. It is noted that the associated resolution functions may require that a number n of particular linear combinations of the data values be each not significantly different from zero. One is left with at most N-n parameters to evaluate. If the resolution functions are reasonably behaved, one can show that one sensible way to describe the underlying spectrum treats it as a linear combination of the given resolution functions and includes all the significant information from the data. An iterative search for the best component available to minimize the chi-square of the next fit to the data leads to a conjugate gradient technique. Programs based on the technique have been successfully used to obtain neutron spectra as a function of energy; in raw data from a pulse height analysis of proton recoils in a proportional counter, and where the raw data are time of flight spectra from a time dependent pulse of known form. It is planned to incorporate these, together with working programs respectively for photonuclear analysis and to explore the impurity concentration profile in a surface, into a single ''work-bench'' type program. A suitably difficult model unfolding problem has been developed and used to show the strengths and weaknesses of a number of other methods that have been used for unfolding
Energy Technology Data Exchange (ETDEWEB)
Benmosbah, M. [Laboratoire de Chimie Physique et Rayonnement Alain Chambaudet, UMR CEA E4, Universite de Franche-Comte, 16 route de Gray, 25030 Besancon Cedex (France); Groetz, J.E. [Laboratoire de Chimie Physique et Rayonnement Alain Chambaudet, UMR CEA E4, Universite de Franche-Comte, 16 route de Gray, 25030 Besancon Cedex (France)], E-mail: jegroetz@univ-fcomte.fr; Crovisier, P. [Service de Protection contre les Rayonnements, CEA Valduc, 21120 Is/Tille (France); Asselineau, B. [Laboratoire de Metrologie et de Dosimetrie des Neutrons, IRSN, Cadarache BP3, 13115 St Paul-lez-Durance (France); Truffert, H.; Cadiou, A. [AREVA NC, Etablissement de la Hague, DQSSE/PR/E/D, 50444 Beaumont-Hague Cedex (France)
2008-08-11
Proton recoil spectra were calculated for various spherical proportional counters using Monte Carlo simulation combined with the finite element method. Electric field lines and strength were calculated by defining an appropriate mesh and solving the Laplace equation with the associated boundary conditions, taking into account the geometry of every counter. Thus, different regions were defined in the counter with various coefficients for the energy deposition in the Monte Carlo transport code MCNPX. Results from the calculations are in good agreement with measurements for three different gas pressures at various neutron energies.
Energy Technology Data Exchange (ETDEWEB)
Yu, Hua-Gen, E-mail: hgy@bnl.gov [Division of Chemistry, Department of Energy and Photon Sciences, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)
2016-08-28
We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH{sub 4} and H{sub 2}CO are given, together with a comparison with previous results.
Evaluation of spectral unfolding techniques for neutron spectroscopy
International Nuclear Information System (INIS)
Sunden, Erik Andersson; Conroy, S.; Ericsson, G.; Johnson, M. Gatu; Giacomelli, L.; Hellesen, C.; Hjalmarsson, A.; Ronchi, E.; Sjoestrand, H.; Weiszflog, M.; Kaellne, J.; Gorini, G.; Tardocchi, M.
2008-01-01
The precision of the JET installations of MAXED, GRAVEL and the L-curve version of MAXED has been evaluated by using synthetic neutron spectra. We have determined the number of counts needed for the detector systems NE213 and MPR to get an error below 10% of the MAXED unfolded neutron spectra is determined to be ∼10 6 and ∼10 4 , respectively. For GRAVEL the same number is ∼10 7 and ∼3·10 4 for NE213 and MPR, respectively
Comparison of alternative methods for multiplet deconvolution in the analysis of gamma-ray spectra
International Nuclear Information System (INIS)
Blaauw, Menno; Keyser, Ronald M.; Fazekas, Bela
1999-01-01
Three methods for multiplet deconvolution were tested using the 1995 IAEA reference spectra: Total area determination, iterative fitting and the library-oriented approach. It is concluded that, if statistical control (i.e. the ability to report results that agree with the known, true values to within the reported uncertainties) is required, the total area determination method performs the best. If high deconvolution power is required and a good, internally consistent library is available, the library oriented method yields the best results. Neither Erdtmann and Soyka's gamma-ray catalogue nor Browne and Firestone's Table of Radioactive Isotopes were found to be internally consistent enough in this respect. In the absence of a good library, iterative fitting with restricted peak width variation performs the best. The ultimate approach as yet to be implemented might be library-oriented fitting with allowed peak position variation according to the peak energy uncertainty specified in the library. (author)
New method for measuring time-resolved spectra of lanthanide emission using square-wave excitation
International Nuclear Information System (INIS)
Qin, Feng; Zhao, Hua; Cai, Wei; Duan, Qianqian; Zhang, Zhiguo; Cao, Wenwu
2013-01-01
A method using modulated continuous wave (CW) visible laser to measure time-resolved fluorescence spectra of trivalent rare-earth ions has been developed. Electro-optic modulator was used to modulate the CW pumping laser with a rise time of 2 μs. CW Nd 3+ lasers were used as examples to present the method. Upconversion dynamic process of Ho 3+ was studied utilizing a 532 nm CW laser. Quantum cutting dynamic process from Tb 3+ to Yb 3+ was analyzed by a 473 nm CW laser. This method can be applied to any CW laser such as He-Ne laser, Ar + laser, Kr + laser, Ti:sapphire laser, etc
Lesot, Philippe; Kazimierczuk, Krzysztof; Trébosc, Julien; Amoureux, Jean-Paul; Lafon, Olivier
2015-11-01
Unique information about the atom-level structure and dynamics of solids and mesophases can be obtained by the use of multidimensional nuclear magnetic resonance (NMR) experiments. Nevertheless, the acquisition of these experiments often requires long acquisition times. We review here alternative sampling methods, which have been proposed to circumvent this issue in the case of solids and mesophases. Compared to the spectra of solutions, those of solids and mesophases present some specificities because they usually display lower signal-to-noise ratios, non-Lorentzian line shapes, lower spectral resolutions and wider spectral widths. We highlight herein the advantages and limitations of these alternative sampling methods. A first route to accelerate the acquisition time of multidimensional NMR spectra consists in the use of sparse sampling schemes, such as truncated, radial or random sampling ones. These sparsely sampled datasets are generally processed by reconstruction methods differing from the Discrete Fourier Transform (DFT). A host of non-DFT methods have been applied for solids and mesophases, including the G-matrix Fourier transform, the linear least-square procedures, the covariance transform, the maximum entropy and the compressed sensing. A second class of alternative sampling consists in departing from the Jeener paradigm for multidimensional NMR experiments. These non-Jeener methods include Hadamard spectroscopy as well as spatial or orientational encoding of the evolution frequencies. The increasing number of high field NMR magnets and the development of techniques to enhance NMR sensitivity will contribute to widen the use of these alternative sampling methods for the study of solids and mesophases in the coming years. Copyright © 2015 John Wiley & Sons, Ltd.
Determination of fast neutrons energy spectra by Monte-Carlo Method
International Nuclear Information System (INIS)
Chetaine, A.
1986-01-01
Two computation codes based on the Monte-Carlo method are established for studying the spectrometry of neutrons with 14 Mev as initial energy. The spectra are determined, on one hand, around a neutron generator Ti-T target and, on the other hand, in a big paraffin cylinder. One code allows to determine the spectrum of neutrons irradiating the sample at various distances from the Ti-T target versus accelerator parameters: high voltage, atomic or molecular nature of deuterons beam, target thickness and materials surrounding the target. The other code determines neutron spectra at various positions inside and outside the 30 x 30 cm paraffin cylinder. The validity of the procedure used in these codes is verified by determining the spectrum of neutrons crossing a big surface, using the procedure in question and using direct simulation method. The biasing procedure used in the two codes permits to have results with good statistics from a reduced number of drawings. 70 figs.; 62 refs.; 1 tab. (author)
Geomagnetic radioflash unfold (GRUF)
International Nuclear Information System (INIS)
Malik, J.S.
1975-08-01
A method of inverting the geomagnetic component of the radioflash signal from a nuclear explosion to obtain the gamma-ray time history was proposed by E. D. Dracott of the Atomic Weapons Research Establishment. A simplified development of an elaboration by B. R. Suydam has been programmed for small calculators in a form suitable for interim field analysis of such data. The development of the program is contained in the report
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
Bian, Liujiao; Ji, Xu
2014-01-01
Extensive and intensive studies on the unfolding of proteins require appropriate theoretical model and parameter to clearly illustrate the feature and characteristic of the unfolding system. Over the past several decades, four approaches have been proposed to describe the interaction between proteins and denaturants, but some ambiguity and deviations usually occur in the explanation of the experimental data. In this work, a theoretical model was presented to show the dependency of the residual activity ratio of the proteins on the molar denaturant concentration. Through the characteristic unfolding parameters ki and Δmi in this model, the distribution, transition and thermodynamic stability of protein conformations during the unfolding process can be quantitatively described. This model was tested with the two-state unfolding of bovine heart cytochrome c and the three-state unfolding of hen egg white lysozyme induced by both guanidine hydrochloride and urea, the four-state unfolding of bovine carbonic anhydrase b induced by guanidine hydrochloride and the unfolding of some other proteins induced by denaturants. The results illustrated that this model could be used accurately to reveal the distribution and transition of protein conformations in the presence of different concentrations of denaturants and to evaluate the unfolding tendency and thermodynamic stability of different conformations. In most denaturant-induced unfolding of proteins, the unfolding became increasingly hard in next transition step and the proteins became more unstable as they attained next successive stable conformation. This work presents a useful method for people to study the unfolding of proteins and may be used to describe the unfolding and refolding of other biopolymers induced by denaturants, inducers, etc.
Enthalpy-entropy compensation in protein unfolding
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
Enthalpy-entropy compensation was found to be a universal law in protein unfolding based on over 3 000 experimental data. Water molecular reorganization accompanying the protein unfolding was suggested as the origin of the enthalpy-entropy compensation in protein unfolding. It is indicated that the enthalpy-entropy compensation constitutes the physical foundation that satisfies the biological need of the small free energy changes in protein unfolding, without the sacrifice of the bio-diversity of proteins. The enthalpy-entropy compensation theory proposed herein also provides valuable insights into the Privalov's puzzle of enthalpy and entropy convergence in protein unfolding.
Gray, Harry B.; Winkler, Jay R.; Kozak, John J.
2011-03-01
A geometrical model has been developed to describe the early stages of unfolding of cytochromes c‧ and c-b562 . Calculations are based on a step-wise extension of the polypeptide chain subject to the constraint that the spatial relationship among the residues of each triplet is fixed by the native-state crystallographic data. The response of each protein to these structural perturbations allows the evolution of each of the four helices in these two proteins to be differentiated. It is found that the two external helices in c‧ unfold before its two internal helices, whereas exactly the opposite behaviour is demonstrated by c-b562 . Each of these cytochromes has an extended, internal, non-helical ('turning') region that initially lags behind the most labile helix but then, at a certain stage (identified for each cytochrome), unravels before any of the four helices present in the native structure. It is believed that these predictions will be useful in guiding future experimental studies on the unfolding of these two cytochromes.
Deep Unfolding for Topic Models.
Chien, Jen-Tzung; Lee, Chao-Hsi
2018-02-01
Deep unfolding provides an approach to integrate the probabilistic generative models and the deterministic neural networks. Such an approach is benefited by deep representation, easy interpretation, flexible learning and stochastic modeling. This study develops the unsupervised and supervised learning of deep unfolded topic models for document representation and classification. Conventionally, the unsupervised and supervised topic models are inferred via the variational inference algorithm where the model parameters are estimated by maximizing the lower bound of logarithm of marginal likelihood using input documents without and with class labels, respectively. The representation capability or classification accuracy is constrained by the variational lower bound and the tied model parameters across inference procedure. This paper aims to relax these constraints by directly maximizing the end performance criterion and continuously untying the parameters in learning process via deep unfolding inference (DUI). The inference procedure is treated as the layer-wise learning in a deep neural network. The end performance is iteratively improved by using the estimated topic parameters according to the exponentiated updates. Deep learning of topic models is therefore implemented through a back-propagation procedure. Experimental results show the merits of DUI with increasing number of layers compared with variational inference in unsupervised as well as supervised topic models.
Separation of the overlapping effects in spectra for WDXRF using the Rietveld method
International Nuclear Information System (INIS)
Salvador, Vera Lucia Ribeiro
2005-01-01
This work presents a new methodology for the overlapping spectra separation obtained by the technique of wavelength dispersion X-ray fluorescence (WDXRF). This methodology allows to improve the conventional analytic results and to facilitate the determination of chemical species of a same element without chemical separation, by means of the separation of coming spectra of electronic transitions of valence electrons or chemical effects in internal electrons. With the software 'GSAS-EXPGUI' and the method of Rietveld overcomes the problem of overlapping lines of the present species in the sample and it facilitates the determination of the same ones simultaneously, without the need of samples patterns and calibration curves, what means an expressive gain in relation to other techniques. The preparation of the surface of the sample for the collection of the spectrum represents a critical stage for the acting of the analysis whose effects can be minimized being used the refinement of Rietveld, that allows the determination of the relationships of the intensities of the lines put upon by means of mathematical models, what establishes the basic conditions for obtaining of more precise results in the quantitative analysis. In the case of the determination of chemical species it can separate, for example Cr (III), Cr (VI) and Fe (II), Fe(III) that present overlapping of almost 100%. (author)
A metric space for Type Ia supernova spectra: a new method to assess explosion scenarios
Sasdelli, Michele; Hillebrandt, W.; Kromer, M.; Ishida, E. E. O.; Röpke, F. K.; Sim, S. A.; Pakmor, R.; Seitenzahl, I. R.; Fink, M.
2017-04-01
Over the past years, Type Ia supernovae (SNe Ia) have become a major tool to determine the expansion history of the Universe, and considerable attention has been given to, both, observations and models of these events. However, until now, their progenitors are not known. The observed diversity of light curves and spectra seems to point at different progenitor channels and explosion mechanisms. Here, we present a new way to compare model predictions with observations in a systematic way. Our method is based on the construction of a metric space for SN Ia spectra by means of linear principal component analysis, taking care of missing and/or noisy data, and making use of partial least-squares regression to find correlations between spectral properties and photometric data. We investigate realizations of the three major classes of explosion models that are presently discussed: delayed-detonation Chandrasekhar-mass explosions, sub-Chandrasekhar-mass detonations and double-degenerate mergers, and compare them with data. We show that in the principal component space, all scenarios have observed counterparts, supporting the idea that different progenitors are likely. However, all classes of models face problems in reproducing the observed correlations between spectral properties and light curves and colours. Possible reasons are briefly discussed.
International Nuclear Information System (INIS)
Bernreuter, D.L.
1979-05-01
Problems with using risk analysis methodologies to estimate the seismic hazard at a site are discussed in the context of the U.S. Nuclear Regulatory Commission's Systematic Evaluation Program (SEP). Various methodologies that may reasonably define seismic hazard are outlined. The major assumptions that can lead to significant variations in the predicted hazard are identified. Guidance is provided to appropriate choices of parameters, and possible corrections that can extend the meager earthquake data base for sites located in the eastern United States are presented. A method that incorporates various interpretations of the same data is recommended
Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom
2018-07-05
A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D 0 ) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing. Copyright © 2018 Elsevier B.V. All rights reserved.
Resolution unfolding with limits imposed by statistical experimental errors
International Nuclear Information System (INIS)
Lang, D.W.
1977-02-01
A typical form of the resolution equation is derived by considering the physical measurement of an energy dependent spectrum. It is shown that the information contained in a data set may be expressed by writing the spectrum as a linear combination of a set of resolution functions. Introduction of other functions to describe the spectrum involves extra physical information. An iterative conjugate gradient technique to obtain a spectrum consistent with the data is described. At each iteration the residual discrepancy between the currently predicted yield and the measured data is used to generate the form and mangitude of the next term to be added to the spectrum. Other unfolding techniques are described and analysed, some faster than the conjugate gradient technique in special cases, but restricted in usefulness by implicit assumptions about the resolution functions. The nature of residual errors is considered. The variations of independently measured data sets are discussed, and hence, the variations of the sequence of terms appearing in a consequent conjugate gradient analysis. An approximate measure is obtained for the expected variation of independently obtained spectra. Refinements are briefly considered which apply to a resolution function that is not known precisely or which make use of a requirement that the spectrum be positive throughout its range. It is concluded that a conjugate gradient technique is best if sufficient computer facilities are available, and that, of the less demanding techniques, the best is one that is essentially a more slowly convergent version of a conjugate gradient method. (author)
Yamauchi, Masataka; Okumura, Hisashi
2017-11-01
We developed a two-dimensional replica-permutation molecular dynamics method in the isothermal-isobaric ensemble. The replica-permutation method is a better alternative to the replica-exchange method. It was originally developed in the canonical ensemble. This method employs the Suwa-Todo algorithm, instead of the Metropolis algorithm, to perform permutations of temperatures and pressures among more than two replicas so that the rejection ratio can be minimized. We showed that the isothermal-isobaric replica-permutation method performs better sampling efficiency than the isothermal-isobaric replica-exchange method and infinite swapping method. We applied this method to a β-hairpin mini protein, chignolin. In this simulation, we observed not only the folded state but also the misfolded state. We calculated the temperature and pressure dependence of the fractions on the folded, misfolded, and unfolded states. Differences in partial molar enthalpy, internal energy, entropy, partial molar volume, and heat capacity were also determined and agreed well with experimental data. We observed a new phenomenon that misfolded chignolin becomes more stable under high-pressure conditions. We also revealed this mechanism of the stability as follows: TYR2 and TRP9 side chains cover the hydrogen bonds that form a β-hairpin structure. The hydrogen bonds are protected from the water molecules that approach the protein as the pressure increases.
International Nuclear Information System (INIS)
Levitan, Iu.L.; Sobol, I.M.; Khlopov, M.Iu.; Chechetkin, V.M.
1982-01-01
The variation of the hard part of the neutrino emission spectra of collapsing degenerate stellar cores with matter having a small optical depth to neutrinos is analyzed. The interaction of neutrinos with the degenerate matter is determined by processes of neutrino scattering on nuclei (without a change in neutrino energy) and neutrino scattering on degenerate electrons, in which the neutrino energy can only decrease. The neutrino emission spectrum of a collapsing stellar core in the initial stage of the onset of opacity is calculated by the Monte Carlo method: using a central density of 10 trillion g/cu cm and, in the stage of deep collapse, for a central density of 60 trillion g/cu cm. In the latter case the calculation of the spectrum without allowance for effects of neutrino degeneration in the central part of the collapsing stellar core corresponds to the maximum possible suppression of the hard part of the neutrino emission spectrum
International Nuclear Information System (INIS)
Avila, Gustavo; Carrington, Tucker
2015-01-01
In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates
Measurement and analysis of fast neutron spectra in reactor materials by time-of-flight method
International Nuclear Information System (INIS)
Hayashi, Shuhei; Kimura, Itsuro; Kobayashi, Shohei; Yamamoto, Shuji; Nishihara, Hiroshi.
1982-01-01
The LINAC-TOF experiments have been done to measure the neutron energy spectra in the assemblies of reactor materials. The sample materials to be measured were iron, stainless steel, aluminum, nickel, zirconium, thorium, lithium, and so on. The shapes of assemblies were piles (rectangular parallelopiped, sphere, and polyhedron) and slab. A photoneutron target was set at the center of the pile assemblies. Each assembly has an electron injection hole and a re-entrant hole. In case of a slab, a photo neutron target was placed at the outside of the slab. Neutrons were generated by using an electron linear accelerator (LINAC). The length of the flight path was 20 m. The neutron detectors were a Li-6 glass scintillator and a B-10 vaseline-NaI(Tl) scintillator. The spatial distributions of neutrons in the piles were measured by the foil activation method. The neutron transport calculation was performed, and the evaluation of group constants was made. (Kato, T.)
A method of analyzing the scaling violation of inclusive spectra in hard processes
International Nuclear Information System (INIS)
Furmanski, W.; Petronzio, R.
1982-01-01
The analytic solution of the evolution equations in QCD is given in the form of a series of Laguerre polynomials in the variable y = ln(1/x). The Laguerre series converges very quickly and it can be truncated after few terms with a reasonable accuracy. Also high precision calculations are possible since the coefficients of the series are given by simple recurrence formulae. The method works both for non-singlet and for singlet spectra and it can be applied to any hard process. The inclusion of higher order effects is immediate. The Laguerre technique provides a natural framework for extracting from the data the input quark and gluon distributions without any prejudices concerning their particular analytic form. (orig.)
A time-minimizing hybrid method for fitting complex Moessbauer spectra
International Nuclear Information System (INIS)
Steiner, K.J.
2000-07-01
The process of fitting complex Moessbauer-spectra is known to be time-consuming. The fitting process involves a mathematical model for the combined hyperfine interaction which can be solved by an iteration method only. The iteration method is very sensitive to its input-parameters. In other words, with arbitrary input-parameters it is most unlikely that the iteration method will converge. Up to now a scientist has to spent her/his time to guess appropriate input parameters for the iteration process. The idea is to replace the guessing phase by a genetic algorithm. The genetic algorithm starts with an initial population of arbitrary input parameters. Each parameter set is called an individual. The first step is to evaluate the fitness of all individuals. Afterwards the current population is recombined to form a new population. The process of recombination involves the successive application of genetic operators which are selection, crossover, and mutation. These operators mimic the process of natural evolution, i.e. the concept of the survival of the fittest. Even though there is no formal proof that the genetic algorithm will eventually converge, there is an excellent chance that there will be a population with very good individuals after some generations. The hybrid method presented in the following combines a very modern version of a genetic algorithm with a conventional least-square routine solving the combined interaction Hamiltonian i.e. providing a physical solution with the original Moessbauer parameters by a minimum of input. (author)
Unfolding code for neutron spectrometry based on neural nets technology
International Nuclear Information System (INIS)
Ortiz R, J. M.; Vega C, H. R.
2012-10-01
The most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Neural Networks have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This unfolding code called Neutron Spectrometry and Dosimetry by means of Artificial Neural Networks was designed in a graphical interface under LabVIEW programming environment. The core of the code is an embedded neural network architecture, previously optimized by the R obust Design of Artificial Neural Networks Methodology . The main features of the code are: is easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a 6 Lil(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, only seven rate counts measurement with a Bonner spheres spectrometer are required for simultaneously unfold the 60 energy bins of the neutron spectrum and to calculate 15 dosimetric quantities, for radiation protection porpoises. This code generates a full report in html format with all relevant information. (Author)
Unfolding code for neutron spectrometry based on neural nets technology
Energy Technology Data Exchange (ETDEWEB)
Ortiz R, J. M.; Vega C, H. R., E-mail: morvymm@yahoo.com.mx [Universidad Autonoma de Zacatecas, Unidad Academica de Ingenieria Electrica, Apdo. Postal 336, 98000 Zacatecas (Mexico)
2012-10-15
The most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Neural Networks have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This unfolding code called Neutron Spectrometry and Dosimetry by means of Artificial Neural Networks was designed in a graphical interface under LabVIEW programming environment. The core of the code is an embedded neural network architecture, previously optimized by the {sup R}obust Design of Artificial Neural Networks Methodology{sup .} The main features of the code are: is easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a {sup 6}Lil(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, only seven rate counts measurement with a Bonner spheres spectrometer are required for simultaneously unfold the 60 energy bins of the neutron spectrum and to calculate 15 dosimetric quantities, for radiation protection porpoises. This code generates a full report in html format with all relevant information. (Author)
IAEA intercomparison of methods for processing Ge(Li) gamma-ray spectra: a preliminary report
International Nuclear Information System (INIS)
Parr, R.M.; Houtermans, H.; Schaerf, K.
1979-01-01
Nine spectra were provided, each covering an energy range of about 1 MeV and, with one exception, containing only well-separated single peaks; the exception was a spectrum containing double peaks. The intercomparison enables the user to test the ability of his methods: (1) to detect small peaks near the limit of detectability, (2) to determine the positions and areas of more easily detectable peaks, and (3) to determine the positions and areas of overlapping double peaks. A total of 212 sets of results was finally received for evaluation from 163 laboratories in 34 member states of the IAEA. For all the different types of tests involved, the methods reported covered a wide range of performance. Classification of these methods did not reveal any group offering a significantly restricted range of performance, though some groups of methods did appear, in the best hands, to be capable of producing better results than others: (1) for peak detection: visual methods and the use of the second derivative, (2) for peak-position (single peaks) determination: the fitting of a parabola or modified Gaussian function, and (3) for peak-area (single peaks) and peak-position and area (double peaks) determination: the fitting of a modified Gaussian function. Many methods reported gave either no estimates or poor estimates of error. With the exception of manual methods, the operating environment (e.g., large or small computer) did not appear to have any significant influence on the results. A comparison of four commonly used computer programs showed that the best results were obtained by SAMPO
International Nuclear Information System (INIS)
Garcia-Torano, E.
1990-01-01
A set of numerical methods to analize alpha spectra measured with semiconductor detectors are presented. The methods can be divided in two groups, the first being based in the X 2 minimization ands the second in the use of the Fourier Transform. The methods based in the minimization of X 2 can, in turn, be divided according to the model used to fit the spectra. Some of them use a monoenergetic line for the intercomparison with the other peaks in the same spectrum. The others take into account the analytical function developed to represent an alpha line. Both allow the determination of positions and areas of the components, as well as the uncertainties of the results. The Fast Fourier Transform is applied to the second group of methods, which include the smoothing of experimental data, and the deconvolution of spectra. Examples are given of the application of these methods to real spectra. The alpha spectra of 237 Np and 236 Np are studied by using some of the methods described in this work. (Author)
Energy Technology Data Exchange (ETDEWEB)
Marinkovic, P [Elektrotehnicki fakultet, Belgrade (Yugoslavia)
1988-07-01
Two unfolding procedures have been developed for obtaining fast neutron spectrum from proton-recoil spectrum assigned for spectrometry with organic scintillators. First is the method of differentiation of proton-recoil spectrum, and the second is the method based on solution of integral equation of Fredholm of first kind. (author)
Generate tri-directional spectra-compatible time histories using HHT method
International Nuclear Information System (INIS)
Li, Bo; Xie, Wei-Chau; Pandey, Mahesh D.
2016-01-01
Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.
Generate tri-directional spectra-compatible time histories using HHT method
Energy Technology Data Exchange (ETDEWEB)
Li, Bo; Xie, Wei-Chau, E-mail: xie@uwaterloo.ca; Pandey, Mahesh D.
2016-11-15
Highlights: • Hilbert–Huang Transform are applied to modify real earthquake records. • Generate tri-directional time histories compatible with target spectra. • Both GRS and FRS are considered as target spectra. • Target spectra with multiple damping ratios are considered. - Abstract: This paper proposes two algorithms to generate spectrum-compatible time histories based on two approaches recommended by USNRC Standard Review Plan 3.7.1. Hilbert–Huang Transform technique is used to analyze frequency contents and amplitudes of seed motions. Through adjusting the frequency contents and amplitudes of seed motions, spectrum-compatible time histories are obtained. The first algorithm is to generate tri-directional time histories compatible with multi-damping target design spectra (ground response spectra or floor response spectra). The second algorithm is to generate tri-directional time histories compatible with single-damping target design spectra. Examples are presented to demonstrate versatility of these two proposed algorithms to generate spectra-compatible time histories.
Study of spectral response of a neutron filter. Design of a method to adjust spectra
International Nuclear Information System (INIS)
Colomb-Dolci, F.
1999-02-01
The first part of this thesis describes an experimental method which intends to determine a neutron spectrum in the epithermal range [1 eV -10 keV]. Based on measurements of reaction rates provided by activation foils, it gives flux level in each energy range corresponding to each probe. This method can be used in any reactor location or in a neutron beam. It can determine scepter on eight energy groups, five groups in the epithermal range. The second part of this thesis presents a study of an epithermal neutron beam design, in the frame of Neutron Capture Therapy. A beam tube was specially built to test filters made up of different materials. Its geometry was designed to favour epithermal neutron crossing and to cut thermal and fast neutrons. A code scheme was validated to simulate the device response with a Monte Carlo code. Measurements were made at ISIS reactor and experimental spectra were compared to calculated ones. This validated code scheme was used to simulate different materials usable as shields in the tube. A study of these shields is presented at the end of this thesis. (author)
The construction of periodic unfolding operators on some compact Riemannian manifolds
DEFF Research Database (Denmark)
Dobberschütz, Sören; Böhm, Michael
2014-01-01
The notion of periodic unfolding has become a standard tool in the theory of periodic homogenization. However, all the results obtained so far are only applicable to the "flat" Euclidean space R n. In this paper, we present a generalization of the method of periodic unfolding applicable to struct...
Meerts, W.L.; Schmitt, M.
2006-01-01
This paper describes a numerical technique that has recently been developed to automatically assign and fit high-resolution spectra. The method makes use of genetic algorithms (GA). The current algorithm is compared with previously used analysing methods. The general features of the GA and its
Determination of the fast neutrons spectra by the Elastic scattering method (n, p)
International Nuclear Information System (INIS)
Elizalde D, J.
1973-01-01
This work consists in determining the fast neutron spectra emitted by a Pu-Be isotopic source. The implemented technique is based in the spectrometry (n, p). This consists in making to fall on a fast neutrons beams (polyenergetic) over a thin film of hydrogenated material, detecting the spectra of emitted protons at a fix angle. The polyethylene film and the used solid state detector are inside of a vacuum chamber. The detector is placed at 30 degree with respect to direction of the incident neutrons beam. The protons spectra is stored in a multichannel. the energy is obtained with the prior calibration of the system. The data processing involves the transformation of the protons spectra observed at the falling on neutrons spectra over the film. The energy of the neutrons is related with that of the protons, according to the collision kinematical equations. The cross section of elastic collision of the neutrons with the hydrogen atoms is obtained from literature. Applying these relations to the observed spectra it is obtained the falling on neutron spectra over the film. (Author)
Tian, Hai-Qing; Wang, Chun-Guang; Zhang, Hai-Jun; Yu, Zhi-Hong; Li, Jian-Kang
2012-11-01
Outlier samples strongly influence the precision of the calibration model in soluble solids content measurement of melons using NIR Spectra. According to the possible sources of outlier samples, three methods (predicted concentration residual test; Chauvenet test; leverage and studentized residual test) were used to discriminate these outliers respectively. Nine suspicious outliers were detected from calibration set which including 85 fruit samples. Considering the 9 suspicious outlier samples maybe contain some no-outlier samples, they were reclaimed to the model one by one to see whether they influence the model and prediction precision or not. In this way, 5 samples which were helpful to the model joined in calibration set again, and a new model was developed with the correlation coefficient (r) 0. 889 and root mean square errors for calibration (RMSEC) 0.6010 Brix. For 35 unknown samples, the root mean square errors prediction (RMSEP) was 0.854 degrees Brix. The performance of this model was more better than that developed with non outlier was eliminated from calibration set (r = 0.797, RMSEC= 0.849 degrees Brix, RMSEP = 1.19 degrees Brix), and more representative and stable with all 9 samples were eliminated from calibration set (r = 0.892, RMSEC = 0.605 degrees Brix, RMSEP = 0.862 degrees).
Casoli, P.; Authier, N.; Jacquet, X.; Cartier, J.
2014-04-01
Caliban and Prospero are two highly enriched uranium metallic core reactors operated on the CEA Center of Valduc. These critical assemblies are suitable for integral experiments, such as fission yields measurements or perturbation measurements, which have been carried out recently on the Caliban reactor. Different unfolding methods, based on activation foils and fission chambers measurements, are used to characterize the reactor spectra and especially the Caliban spectrum, which is very close to a pure fission spectrum.
A rapid method of estimating the solar irradiance spectra with potential lighting applications
Gao, Y.; Dong, J.; Isabella, O.; Zeman, M.; Zhang, G
2016-01-01
Diverse solar irradiance spectra can be observed under different conditions of time, date, location, weather, etc. Since the solar irradiance spectrum is required by certain scientific and engineering applications, obtaining accurate spectral data is essential. Measurements by spectrophotometers are
Directory of Open Access Journals (Sweden)
Ronghui ZHENG
2017-12-01
Full Text Available A control method for Multi-Input Multi-Output (MIMO non-Gaussian random vibration test with cross spectra consideration is proposed in the paper. The aim of the proposed control method is to replicate the specified references composed of auto spectral densities, cross spectral densities and kurtoses on the test article in the laboratory. It is found that the cross spectral densities will bring intractable coupling problems and induce difficulty for the control of the multi-output kurtoses. Hence, a sequential phase modification method is put forward to solve the coupling problems in multi-input multi-output non-Gaussian random vibration test. To achieve the specified responses, an improved zero memory nonlinear transformation is utilized first to modify the Fourier phases of the signals with sequential phase modification method to obtain one frame reference response signals which satisfy the reference spectra and reference kurtoses. Then, an inverse system method is used in frequency domain to obtain the continuous stationary drive signals. At the same time, the matrix power control algorithm is utilized to control the spectra and kurtoses of the response signals further. At the end of the paper, a simulation example with a cantilever beam and a vibration shaker test are implemented and the results support the proposed method very well. Keywords: Cross spectra, Kurtosis control, Multi-input multi-output, Non-Gaussian, Random vibration test
THE CBS SPECTRA INVESTIGATION AS METHOD OF THE PN CHEMICAL COMPOSITION ANALYSIS
Shimanskaya, N. N.; Shimansky, V. V.; Bikmaev, I. F.; Sakhibullin, N. A.; Zhuchkov, R. Ya.
2007-01-01
We report the results of the investigations of chemical composition of close binaries which had gone through the stage of common envelope and which are the remnants of planetary nebular cores. High resolution spectra for different phases of orbital period of V471 Tau were taken by RTT-150 telescope and were investigated by the modified SYNTH-K program. It was found that the spectra show noticeable variability with appearance of emission components depended on the orbital period phase. For che...
Calculation of emission and absorption spectra of LTE plasma by the STA method
International Nuclear Information System (INIS)
Oreg, A.B.J.; Goldstein, W.H.
1991-01-01
Recent improvements in the Super Transition Array (STA) method for calculating Bound-Bound (BB) and Bound-Free (BF) emission and absorption spectra for LTE plasma are described and illustrated. The method accounts for all possible BB and BF radiative transitions in the plasma. Full detailed first order quantum relativistic treatment is used for calculating transition energies and probabilities. The enormous number of configurations are divided into sets of superconfigurations comprised of a collection of energetically grouped configurations to a specific one-electron transition is then represented by a Gaussian whose moments (total intensity, average energy and variance) are calculated accurately using a technique that bypasses the necessity of direct summation over all the levels involved. The calculation of these moments involves the populations of the configurations given by their statistical weights and the Boltzmann factor. For each configuration within the superconfiguration the authors use zeroeth order energies in the Boltzmann factor corrected by a superconfiguration averaged first order term. The structure of the spectrum is increasingly revealed by splitting each STA into a number of smaller STAs. When the spectrum converges it describes the detailed UTA structure, where each configuration-to-configuration array is represented by a separate Gaussian with first order energy in the Boltzmann factor. Convergence is reached with only a few thousand STAs, at most, which makes the calculations practical. It should be pointed out that in this treatment the STA moments are obtained by summing over all level-to-level transitions, rather than configuration-to-configuration average transitions. The authors also take into account orbital relaxation by calculating orbitals and energies for each superconfiguration in its own, optimized potential
Uncertainty analysis of dosimetry spectrum unfolding
International Nuclear Information System (INIS)
Perey, F.G.
1977-01-01
The propagation of uncertainties in the input data is analyzed for the usual dosimetry unfolding solution. A new formulation of the dosimetry unfolding problem is proposed in which the most likely value of the spectrum is obtained. The relationship of this solution to the usual one is discussed
History, rare, and multiple events of mechanical unfolding of repeat proteins
Sumbul, Fidan; Marchesi, Arin; Rico, Felix
2018-03-01
Mechanical unfolding of proteins consisting of repeat domains is an excellent tool to obtain large statistics. Force spectroscopy experiments using atomic force microscopy on proteins presenting multiple domains have revealed that unfolding forces depend on the number of folded domains (history) and have reported intermediate states and rare events. However, the common use of unspecific attachment approaches to pull the protein of interest holds important limitations to study unfolding history and may lead to discarding rare and multiple probing events due to the presence of unspecific adhesion and uncertainty on the pulling site. Site-specific methods that have recently emerged minimize this uncertainty and would be excellent tools to probe unfolding history and rare events. However, detailed characterization of these approaches is required to identify their advantages and limitations. Here, we characterize a site-specific binding approach based on the ultrastable complex dockerin/cohesin III revealing its advantages and limitations to assess the unfolding history and to investigate rare and multiple events during the unfolding of repeated domains. We show that this approach is more robust, reproducible, and provides larger statistics than conventional unspecific methods. We show that the method is optimal to reveal the history of unfolding from the very first domain and to detect rare events, while being more limited to assess intermediate states. Finally, we quantify the forces required to unfold two molecules pulled in parallel, difficult when using unspecific approaches. The proposed method represents a step forward toward more reproducible measurements to probe protein unfolding history and opens the door to systematic probing of rare and multiple molecule unfolding mechanisms.
Analysis of the experimental positron lifetime spectra by neural networks
International Nuclear Information System (INIS)
Avdic, S.; Chakarova, R.; Pazsit, I.
2003-01-01
This paper deals with the analysis of experimental positron lifetime spectra in polymer materials by using various algorithms of neural networks. A method based on the use of artificial neural networks for unfolding the mean lifetime and intensity of the spectral components of simulated positron lifetime spectra was previously suggested and tested on simulated data [Pazsit et al., Applied Surface Science, 149 (1998), 97]. In this work, the applicability of the method to the analysis of experimental positron spectra has been verified in the case of spectra from polymer materials with three components. It has been demonstrated that the backpropagation neural network can determine the spectral parameters with a high accuracy and perform the decomposition of lifetimes which differ by 10% or more. The backpropagation network has not been suitable for the identification of both the parameters and the number of spectral components. Therefore, a separate artificial neural network module has been designed to solve the classification problem. Module types based on self-organizing map and learning vector quantization algorithms have been tested. The learning vector quantization algorithm was found to have better performance and reliability. A complete artificial neural network analysis tool of positron lifetime spectra has been constructed to include a spectra classification module and parameter evaluation modules for spectra with a different number of components. In this way, both flexibility and high resolution can be achieved. (author)
[Growth of codoped CdWO4 crystals by Bridgman method and their optical spectra].
Yu, Can; Xia, Hai-Ping; Wang, Dong-Jie; Chen, Hong-Bing
2011-09-01
The CdWO4 crystals with good quality in the size of Phi25 mm x 120 mm, doped with Co in 0.5% molar fraction in the raw composition, were grown by the Bridgman method by taking -70 degrees C x cm(-1) of solid-liquid interface and -0.50 mm x h(-1) growth rate. The crystal presents transparence and deep blue. The X-ray diffraction (XRD) was used to characterize the crystals. Three absorption peaks at 518, 564 and 655 nm respectively, which are attributed to the overlapping of 4 T1 (4F) --> 4A2 (4F) and 4 T1 (4F) --> 4 T1 (4P) of Co2+ octahedrons, and a wide band centered at 1 863 nm, which is attributed to 4Ti (4F) --> 4 T2 (4F), was observed. The absorption results indicated that the Co ions presented +2 valence in crystal and located within the distorted oxygen octahedrons. The crystal-field parameter D(q) and the Racah parameter B were estimated to be 990 and 726.3 cm(-1) respectively based on the absorption spectra. A fluorescence emission at 778 nm (4T1 (4P) --> 4 T1 (4F)) for codoped CdWO4 crystals was observed under excitation by 520 nm light. It can be deduced from the changes in absorption and emission intensity of different parts of crystal that the concentration of Co2+ ion in crystal increased along growing direction and the effective distribution coefficient of Co2+ ion in CdWO4 crystal is less than 1.
Method of composing two-dimensional scanned spectra observed by the New Vacuum Solar Telescope
Cai, Yun-Fang; Xu, Zhi; Chen, Yu-Chao; Xu, Jun; Li, Zheng-Gang; Fu, Yu; Ji, Kai-Fan
2018-04-01
In this paper we illustrate the technique used by the New Vacuum Solar Telescope (NVST) to increase the spatial resolution of two-dimensional (2D) solar spectroscopy observations involving two dimensions of space and one of wavelength. Without an image stabilizer at the NVST, large scale wobble motion is present during the spatial scanning, whose instantaneous amplitude can reach 1.3″ due to the Earth’s atmosphere and the precision of the telescope guiding system, and seriously decreases the spatial resolution of 2D spatial maps composed with scanned spectra. We make the following effort to resolve this problem: the imaging system (e.g., the TiO-band) is used to record and detect the displacement vectors of solar image motion during the raster scan, in both the slit and scanning directions. The spectral data (e.g., the Hα line) which are originally obtained in time sequence are corrected and re-arranged in space according to those displacement vectors. Raster scans are carried out in several active regions with different seeing conditions (two rasters are illustrated in this paper). Given a certain spatial sampling and temporal resolution, the spatial resolution of the composed 2D map could be close to that of the slit-jaw image. The resulting quality after correction is quantitatively evaluated with two methods. A physical quantity, such as the line-of-sight velocities in multiple layers of the solar atmosphere, is also inferred from the re-arranged spectrum, demonstrating the advantage of this technique.
Application of long-range order to predict unfolding rates of two-state proteins.
Harihar, B; Selvaraj, S
2011-03-01
Predicting the experimental unfolding rates of two-state proteins and models describing the unfolding rates of these proteins is quite limited because of the complexity present in the unfolding mechanism and the lack of experimental unfolding data compared with folding data. In this work, 25 two-state proteins characterized by Maxwell et al. (Protein Sci 2005;14:602–616) using a consensus set of experimental conditions were taken, and the parameter long-range order (LRO) derived from their three-dimensional structures were related with their experimental unfolding rates ln(k(u)). From the total data set of 30 proteins used by Maxwell et al. (Protein Sci 2005;14:602–616), five slow-unfolding proteins with very low unfolding rates were considered to be outliers and were not included in our data set. Except all beta structural class, LRO of both the all-alpha and mixed-class proteins showed a strong inverse correlation of r = -0.99 and -0.88, respectively, with experimental ln(k(u)). LRO shows a correlation of -0.62 with experimental ln(k(u)) for all-beta proteins. For predicting the unfolding rates, a simple statistical method has been used and linear regression equations were developed for individual structural classes of proteins using LRO, and the results obtained showed a better agreement with experimental results. Copyright © 2010 Wiley-Liss, Inc.
Directory of Open Access Journals (Sweden)
Antonio Gledson Goulart
2013-12-01
Full Text Available In this paper, the equation for the gravity wave spectra in mean atmosphere is analytically solved without linearization by the Adomian decomposition method. As a consequence, the nonlinear nature of problem is preserved and the errors found in the results are only due to the parameterization. The results, with the parameterization applied in the simulations, indicate that the linear solution of the equation is a good approximation only for heights shorter than ten kilometers, because the linearization the equation leads to a solution that does not correctly describe the kinetic energy spectra.
Unfolding and smoothing applied to the quality enhancement of neutron tomographic images
International Nuclear Information System (INIS)
Almeida, Gevaldo L. de; Silvani, Maria I.; Lopes, Ricardo T.
2008-01-01
Resolution and contrast are the major parameters defining the quality of a computer-aided tomographic image. These parameters depend upon several features of the image acquisition system, such as detector resolution, geometrical arrangement of the source-object-detector, beam divergence, source strength, detector efficiency and counting time. Roughly, the detector finite resolution is the main source of systematic errors affecting the separation power of the image acquisition system, while the electronic noise and statistical fluctuation are responsible for the data dispersion, which spoils the contrast. An algorithm has been developed in this work aiming at the improvement of the image quality through the minimization of both types of errors. The systematic ones are reduced by a mathematical unfolding of the position spectra - used as projections to reconstruct the 2D-images - using the Line Spread Function - LSF of the neutron tomographic system. The principle behind this technique is that every single channel contains information about all channels of the spectrum, but it is concealed due to the automatic integration carried out by the detector. Therefore, knowing the shape of this curve, it is possible to retrieve the original spectra. These spectra are unfortunately corrupted by the unavoidable statistical fluctuation, and by oscillations arising from the unfolding process, which strongly affects the quality of the final unfolded image. In order to reduce this impact, the spectra have been filtered by a Fourier transform technique or smoothed with a least square fitting procedure. The algorithm has been applied to spectra of some test-bodies generated by an earlier developed tomographic simulator, which reproduces the spectra furnished by a thermal neutron tomographic system employing a position sensitive detector. The obtained results have shown that the unfolded spectra produce final images capable to resolve features otherwise not achievable with the
Adriani, O.; Bonechi, L.; Bongi, M.; Castellini, G.; D'Alessandro, R.; Del Prete, M.; Haguenauer, M.; Itow, Y.; Kasahara, K.; Kawade, K.; Makino, Y.; Masuda, K.; Matsubayashi, E.; Menjo, H.; Mitsuka, G.; Muraki, Y.; Okuno, Y.; Papini, P.; Perrot, A-L.; Ricciarini, S.; Sako, T.; Sakurai, N.; Sugiura, Y.; Suzuki, T.; Tamura, T.; Tiberio, A.; Torii, S.; Tricomi, A.; Turner, W.C.; Zhou, Q.D.
2015-01-01
The Large Hadron Collider forward (LHCf) experiment is designed to use the LHC to verify the hadronic-interaction models used in cosmic-ray physics. Forward baryon production is one of the crucial points to understand the development of cosmic-ray showers. We report the neutron-energy spectra for LHC $\\sqrt{s}$ = 7 TeV proton--proton collisions with the pseudo-rapidity $\\eta$ ranging from 8.81 to 8.99, from 8.99 to 9.22, and from 10.76 to infinity. The measured energy spectra obtained from the two independent calorimeters of Arm1 and Arm2 show the same characteristic feature before unfolding the difference in the detector responses. We unfolded the measured spectra by using the multidimensional unfolding method based on Bayesian theory, and the unfolded spectra were compared with current hadronic-interaction models. The QGSJET II-03 model predicts a high neutron production rate at the highest pseudo-rapidity range similar to our results and the DPMJET 3.04 model describes our results well at the lower pseudo-...
Schulze, H Georg; Turner, Robin F B
2014-01-01
Charge-coupled device detectors are vulnerable to cosmic rays that can contaminate Raman spectra with positive going spikes. Because spikes can adversely affect spectral processing and data analyses, they must be removed. Although both hardware-based and software-based spike removal methods exist, they typically require parameter and threshold specification dependent on well-considered user input. Here, we present a fully automated spike removal algorithm that proceeds without requiring user input. It is minimally dependent on sample attributes, and those that are required (e.g., standard deviation of spectral noise) can be determined with other fully automated procedures. At the core of the method is the identification and location of spikes with coincident second derivatives along both the spectral and spatiotemporal dimensions of two-dimensional datasets. The method can be applied to spectra that are relatively inhomogeneous because it provides fairly effective and selective targeting of spikes resulting in minimal distortion of spectra. Relatively effective spike removal obtained with full automation could provide substantial benefits to users where large numbers of spectra must be processed.
Multi-Photon Absorption Spectra: A Comparison Between Transmittance Change and Fluorescence Methods
2015-05-21
AFRL-OSR-VA-TR-2015-0134 multi-photon absorption spectra Cleber Mendonca INSTITUTO DE FISICA DE SAO CARLOS Final Report 05/21/2015 DISTRIBUTION A...5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Instituto de Fisica de Sao Carlos - Universidade de Sao Paulo Av
UNFOLDED REGULAR AND SEMI-REGULAR POLYHEDRA
Directory of Open Access Journals (Sweden)
IONIŢĂ Elena
2015-06-01
Full Text Available This paper proposes a presentation unfolding regular and semi-regular polyhedra. Regular polyhedra are convex polyhedra whose faces are regular and equal polygons, with the same number of sides, and whose polyhedral angles are also regular and equal. Semi-regular polyhedra are convex polyhedra with regular polygon faces, several types and equal solid angles of the same type. A net of a polyhedron is a collection of edges in the plane which are the unfolded edges of the solid. Modeling and unfolding Platonic and Arhimediene polyhedra will be using 3dsMAX program. This paper is intended as an example of descriptive geometry applications.
Attempt to separate the fluorescence spectra of adrenaline and noradrenaline using chemometrics
DEFF Research Database (Denmark)
Nikolajsen, Rikke P; Hansen, Åse Marie; Bro, R
2000-01-01
An investigation was conducted on whether the fluorescence spectra of the very similar catecholamines adrenaline and noradrenaline could be separated using chemometric methods. The fluorescence landscapes (several excitation and emission spectra were measured) of two data sets with respectively 16...... regression (Unfold-PLSR) on the larger data set and parallel factor analysis (PARAFAC) of the six samples of the smaller set showed that there was no difference between the fluorescence landscapes of adrenaline and noradrenaline. It can be concluded that chemometric separation of adrenaline and noradrenaline...
Puri, Sarita; Chaudhuri, Tapan K
2017-03-01
The conformation and thermodynamic stability of monomeric GroEL were studied by CD and fluorescence spectroscopy. GroEL denaturation with urea and dilution in buffer leads to formation of a folded GroEL monomer. The monomeric nature of this protein was verified by size-exclusion chromatography and native PAGE. It has a well-defined secondary and tertiary structure, folding activity (prevention of aggregation) for substrate protein and is resistant to proteolysis. Being a properly folded and reversibly refoldable, monomeric GroEL is amenable for the study of thermodynamic stability by unfolding transition methods. We present the equilibrium unfolding of monomeric GroEL as studied by urea and heat mediated unfolding processes. The urea mediated unfolding shows two transitions and a single transition in the heat mediated unfolding process. In the case of thermal unfolding, some residual structure unfolds at a higher temperature (70-75°C). The process of folding/unfolding is reversible in both cases. Analysis of folding/unfolding data provides a measure of ΔG NU H 2 O , T m , ΔH van and ΔS van of monomeric GroEL. The thermodynamic stability parameter ΔG NU H 2 O is similar with both CD and intrinsic fluorescence i.e. 7.10±1.0kcal/mol. The calculated T m , ΔH van and ΔS van from the thermal unfolding transition is 46±0.5°C, 43.3±0.1kcal/mol and 143.9±0.1cal/mol/k respectively. Copyright © 2016 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Li, Boyan; Calvet, Amandine; Casamayou-Boucau, Yannick; Ryder, Alan G.
2016-01-01
A new, fully automated, rapid method, referred to as kernel principal component analysis residual diagnosis (KPCARD), is proposed for removing cosmic ray artifacts (CRAs) in Raman spectra, and in particular for large Raman imaging datasets. KPCARD identifies CRAs via a statistical analysis of the residuals obtained at each wavenumber in the spectra. The method utilizes the stochastic nature of CRAs; therefore, the most significant components in principal component analysis (PCA) of large numbers of Raman spectra should not contain any CRAs. The process worked by first implementing kernel PCA (kPCA) on all the Raman mapping data and second accurately estimating the inter- and intra-spectrum noise to generate two threshold values. CRA identification was then achieved by using the threshold values to evaluate the residuals for each spectrum and assess if a CRA was present. CRA correction was achieved by spectral replacement where, the nearest neighbor (NN) spectrum, most spectroscopically similar to the CRA contaminated spectrum and principal components (PCs) obtained by kPCA were both used to generate a robust, best curve fit to the CRA contaminated spectrum. This best fit spectrum then replaced the CRA contaminated spectrum in the dataset. KPCARD efficacy was demonstrated by using simulated data and real Raman spectra collected from solid-state materials. The results showed that KPCARD was fast ( 1 million) Raman datasets. - Highlights: • New rapid, automatable method for cosmic ray artifact correction of Raman spectra. • Uses combination of kernel PCA and noise estimation for artifact identification. • Implements a best fit spectrum replacement correction approach.
Shestopalov, D. I.; McFadden, L. A.; Golubeva, L. F.
2007-04-01
An optimization method of smoothing noisy spectra was developed to investigate faint absorption bands in the visual spectral region of reflectance spectra of asteroids and the compositional information derived from their analysis. The smoothing algorithm is called "optimal" because the algorithm determines the best running box size to separate weak absorption bands from the noise. The method is tested for its sensitivity to identifying false features in the smoothed spectrum, and its correctness of forecasting real absorption bands was tested with artificial spectra simulating asteroid reflectance spectra. After validating the method we optimally smoothed 22 vestoid spectra from SMASS1 [Xu, Sh., Binzel, R.P., Burbine, T.H., Bus, S.J., 1995. Icarus 115, 1-35]. We show that the resulting bands are not telluric features. Interpretation of the absorption bands in the asteroid spectra was based on the spectral properties of both terrestrial and meteorite pyroxenes. The bands located near 480, 505, 530, and 550 nm we assigned to spin-forbidden crystal field bands of ferrous iron, whereas the bands near 570, 600, and 650 nm are attributed to the crystal field bands of trivalent chromium and/or ferric iron in low-calcium pyroxenes on the asteroids' surface. While not measured by microprobe analysis, Fe 3+ site occupancy can be measured with Mössbauer spectroscopy, and is seen in trace amounts in pyroxenes. We believe that trace amounts of Fe 3+ on vestoid surfaces may be due to oxidation from impacts by icy bodies. If that is the case, they should be ubiquitous in the asteroid belt wherever pyroxene absorptions are found. Pyroxene composition of four asteroids of our set is determined from the band position of absorptions at 505 and 1000 nm, implying that there can be orthopyroxenes in all range of ferruginosity on the vestoid surfaces. For the present we cannot unambiguously interpret of the faint absorption bands that are seen in the spectra of 4005 Dyagilev, 4038
Measurement of fast assembly spectra using time-of-flight method
International Nuclear Information System (INIS)
Duquesne, Henry; Rotival, Michel; Schmitt, Andre; Allard, Christian; De Keyser, Albert; Hortsmann, Henri
1975-07-01
Measurement of neutron spectra made in fast subcritical assemblies HUG 3 and PHUG 3 (uranium-graphite and plutonium-graphite) utilizing time-of-flight techniques are described. The matrix were excited by the pulsed neutron source from the BCMN Linac beam impinging on a target of natural uranium. Details of the experimental procedure, safety studies, detector calibration and data reduction are given [fr
Quasi-classical integral method for spectra calculation of symmetric central problems
International Nuclear Information System (INIS)
Lobashev, A.A.; Trunov, N.N.
2000-01-01
The new approach to the quantization quasi-classical conditions is developed. It is based on general exact properties of the wave equations and their spectra and it does not use asymptotic decompositions. The quantization conditions for the central-symmetric potentials depend only on the totality of integrals, including the classical pulse degrees. The energy level values, calculated by means of this conditions, are in good agreement with the numerical data [ru
Method to generate generic floor response spectra for operating nuclear power plant
International Nuclear Information System (INIS)
Curreri, J.; Costantino, C.; Subudhi, M.; Reich, M.
1985-01-01
The general approach in the development of the response spectra was to study the effects on the dynamic characteristics of each of the elements in the chain of events that goes between the loads and the responses. This includes the loads, the soils and the structures. A free-field earthquake response spectra was used to generate horizontal earthquake time histories. The excitation was applied through the soil and into the various structures to produce responses in equipment. An entire range of soil conditions was used with each structure, from soft soil to solid rock. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. From all of these models of soils and structures, floor response spectra were generated at each floor level. The natural frequencies of the structures were varied to obtain maximum response conditions. The actual properties were first used to locate the natural frequencies. The stiffness properties were then varied, with the same mass, to extend the range of the fundamental base structure natural frequency. The intention was to have the coupled structural material frequencies in the vicinity of the peak amplitude frequency content of the excitation spectrum. Particular attention was therefore given to the frequency band between 2 Hz and 4 Hz. A horizontal generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels
Time-dependent density functional methods for Raman spectra in open-shell systems.
Aquino, Fredy W; Schatz, George C
2014-01-16
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra.
A method to generate generic floor response spectra for operating nuclear power plants
International Nuclear Information System (INIS)
Curreri, J.; Costantino, C.; Subudhi, M.; Reich, M.
1985-01-01
A free-field earthquake response spectra was used to generate horizontal earthquake time histories. The excitation was applied through the soil and into the various structures to produce responses in equipment. An entire range of soil conditions was used with each structure, from soft soil to solid rock. Actual PWR and BWR - Mark I structural models were used as representative of a class of structures. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. This resulted in fundamental mode coupled natural frequencies as low as 0.86 cps and as high as 30 cps. From all of these models of soils and structures, floor response spectra were generated at each floor level. The natural frequencies of the structures were varied to obtain maximum response conditions. The actual properties were first used to locate the natural frequencies. The stiffness properties were than varied, with the same mass, to extend the range of the fundamental base structure natural frequency. The intention was to have the coupled structural material frequencies in the vicinity of the peak amplitude frequency content of the excitation spectrum. Particular attention was therefore given to the frequency band between 2 Hz and 4 Hz. A horizontal generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels. (orig./HP)
Thermal dissociation and unfolding of insulin
DEFF Research Database (Denmark)
Huus, Kasper; Havelund, Svend; Olsen, Helle B
2005-01-01
The thermal stability of human insulin was studied by differential scanning microcalorimetry and near-UV circular dichroism as a function of zinc/protein ratio, to elucidate the dissociation and unfolding processes of insulin in different association states. Zinc-free insulin, which is primarily...... dimeric at room temperature, unfolded at approximately 70 degrees C. The two monomeric insulin mutants Asp(B28) and Asp(B9),Glu(B27) unfolded at higher temperatures, but with enthalpies of unfolding that were approximately 30% smaller. Small amounts of zinc caused a biphasic thermal denaturation pattern...... of insulin. The biphasic denaturation is caused by a redistribution of zinc ions during the heating process and results in two distinct transitions with T(m)'s of approximately 70 and approximately 87 degrees C corresponding to monomer/dimer and hexamer, respectively. At high zinc concentrations (>or=5 Zn(2...
International Nuclear Information System (INIS)
Yang Jia; Ge Liangquan; Xiong Shengqing
2010-01-01
From the features of spectra shape of Chang'e-1 γ-ray spectrometer(CE1-GRS) data, it is difficult to determine elemental compositions on the lunar surface. Aimed at this problem, this paper proposes using noise adjusted singular value decomposition (NASVD) method to extract orthogonal spectral components from CE1-GRS data. Then the peak signals in the spectra of lower-order layers corresponding to the observed spectrum of each lunar region are respectively analyzed. Elemental compositions of each lunar region can be determined based upon whether the energy corresponding to each peak signal equals to the energy corresponding to the characteristic gamma-ray line emissions of specific elements. The result shows that a number of elements such as U, Th, K, Fe, Ti, Si, O, Al, Mg, Ca and Na are qualitatively determined by this method. (authors)
Soederberg, J; Alm-Carlsson, G; Olsson, N
2002-01-01
The experimental facility, MEDLEY, at the The Svedberg Laboratory in Uppsala, has been constructed to measure neutron-induced charged-particle production cross-sections for (n, xp), (n, xd), (n, xt), (n, x sup 3 He) and (n, x alpha) reactions at neutron energies up to 100 MeV. Corrections for the energy loss of the charged particles in the target are needed in these measurements, as well as for loss of particles. Different approaches have been used in the literature to solve this problem. In this work, a stripping method is developed, which is compared with other methods developed by Rezentes et al. and Slypen et al. The results obtained using the three codes are similar and they could all be used for correction of experimental charged-particle spectra. Statistical fluctuations in the measured spectra cause problems independent of the applied technique, but the way to handle it differs in the three codes.
International Nuclear Information System (INIS)
Fehl, D.L.; Chandler, G.A.; Biggs, F.; Dukart, R.J.; Moats, A.R.; Leeper, R.J.
1996-01-01
X-ray-producing hohlraums are being studied as indirect drives for Inertial Confinement Fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li + ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The UFO unfold code and its suite of auxiliary functions were used extensively in obtaining time- resolved x-ray spectra and radiation temperatures from this diagnostic. UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfolding parameters (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies (≤ 100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time-history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum
International Nuclear Information System (INIS)
Fehl, D.L.; Chandler, G.A.; Biggs, F.; Dukart, R.J.; Moats, A.R.; Leeper, R.J.
1997-01-01
X-ray-producing hohlraums are being studied as indirect drives for inertial confinement fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li + ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The unfold operator (UFO) code and its suite of auxiliary functions were used extensively in obtaining time-resolved x-ray spectra and radiation temperatures from this diagnostic. The UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfolding parameters (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies (≤100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time endash history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum. copyright 1997 American Institute of Physics
Sulc, Miroslav; Hernandez, Henar; Martinez, Todd J.; Vanicek, Jiri
2014-03-01
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that cellularization yields further acceleration [M. Šulc and J. Vaníček, Mol. Phys. 110, 945 (2012)]. Here we focus on increasing its accuracy by first implementing an exact Gaussian basis method (GBM) combining the accuracy of quantum dynamics and efficiency of classical dynamics. The DR is then derived together with ten other methods for computing time-resolved spectra with intermediate accuracy and efficiency. These include the Gaussian DR (GDR), an exact generalization of the DR, in which trajectories are replaced by communicating frozen Gaussians evolving classically with an average Hamiltonian. The methods are tested numerically on time correlation functions and time-resolved stimulated emission spectra in the harmonic potential, pyrazine S0 /S1 model, and quartic oscillator. Both the GBM and the GDR are shown to increase the accuracy of the DR. Surprisingly, in chaotic systems the GDR can outperform the presumably more accurate GBM, in which the two bases evolve separately. This research was supported by the Swiss NSF Grant No. 200021_124936/1 and NCCR Molecular Ultrafast Science & Technology (MUST), and by the EPFL.
Energy Technology Data Exchange (ETDEWEB)
Benavente C, J. A.; Lacerda, M. A. S.; Guimaraes, A. M.; Da Silva, T. A. [Universidade Federal de Minas Gerais, Departamento de Engenharia Nuclear, Programa de Pos-graduacao em Ciencias e Tecnicas Nucleares, Pte. Antonio Carlos 6627, Belo Horizonte 31270-901, Minas Gerais (Brazil); Vega C, H. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Cipres No. 10, Fracc. La Penuela, 98060 Zacatecas, Zac. (Mexico)
2015-10-15
In a cyclotron facility is strongly advised the use of spectrometry techniques to support workplace neutron dosimetry. Bonner sphere spectrometer (Bss) is the most used for radiation protection applications. Bss data must be unfolded to determine the spectral particle fluence. Some computer codes have been utilized for this purpose. These codes allow unfolding the spectrum from the Bss count rates through different algorithms. Some iterative routines need an initial guess spectrum to start the unfolding. The adequate choice of this initial spectrum is a critical part of the process and can affect the final solution. In this work, we evaluate the influence of the initial guess spectrum in the unfolding of Bss data obtained in four points inside the bunker of a PET cyclotron. The measurements were done utilizing a modified Bss system with thermoluminescent detectors (TLDs). Codes BUNKIUT and NSDUAZ were utilized to unfold the Bss data. For the NSDUAZ the starting spectrum is automatically obtained from a library initial guess spectra. For the BUNKIUT code were utilized two different initial guess spectra: (a) a Maxwellian spectrum with temperature of 1.4 MeV and shape factor of 0.1, created with the MAXIET algorithm and; (b) the spectra obtained through simulation with the MCNPX code version 2.7. Spectra obtained with both unfold codes and with the different initial guess spectra presented epithermal and thermal neutrons due to room-return effects. However, the contribution of the fast neutron to the total fluence were quite different for the different cases studied. These differences highlight the importance of an appropriate choice of an initial guess spectra for the quality of the results. (Author)
International Nuclear Information System (INIS)
Benavente C, J. A.; Lacerda, M. A. S.; Guimaraes, A. M.; Da Silva, T. A.; Vega C, H. R.
2015-10-01
In a cyclotron facility is strongly advised the use of spectrometry techniques to support workplace neutron dosimetry. Bonner sphere spectrometer (Bss) is the most used for radiation protection applications. Bss data must be unfolded to determine the spectral particle fluence. Some computer codes have been utilized for this purpose. These codes allow unfolding the spectrum from the Bss count rates through different algorithms. Some iterative routines need an initial guess spectrum to start the unfolding. The adequate choice of this initial spectrum is a critical part of the process and can affect the final solution. In this work, we evaluate the influence of the initial guess spectrum in the unfolding of Bss data obtained in four points inside the bunker of a PET cyclotron. The measurements were done utilizing a modified Bss system with thermoluminescent detectors (TLDs). Codes BUNKIUT and NSDUAZ were utilized to unfold the Bss data. For the NSDUAZ the starting spectrum is automatically obtained from a library initial guess spectra. For the BUNKIUT code were utilized two different initial guess spectra: (a) a Maxwellian spectrum with temperature of 1.4 MeV and shape factor of 0.1, created with the MAXIET algorithm and; (b) the spectra obtained through simulation with the MCNPX code version 2.7. Spectra obtained with both unfold codes and with the different initial guess spectra presented epithermal and thermal neutrons due to room-return effects. However, the contribution of the fast neutron to the total fluence were quite different for the different cases studied. These differences highlight the importance of an appropriate choice of an initial guess spectra for the quality of the results. (Author)
International Nuclear Information System (INIS)
Chen LiMei; Carpita, N.C.; Reiter, W.D.; Wilson, R.H.; Jeffries, C.; McCann, M.C.
1998-01-01
We have developed a rapid method to screen large numbers of mutant plants for a broad range of cell wall phenotypes using Fourier transform infrared (FTIR) microspectroscopy of leaves. We established and validated a model that can discriminate between the leaves of wild-type and a previously defined set of cell-wall mutants of Arabidopsis. Exploratory principal component analysis indicated that mutants deficient in different cell-wall sugars can be distinguished from each other. Discrimination of cell-wall mutants from wild-type was independent of variability in starch content or additional unrelated mutations that might be present in a heavily mutagenised population. We then developed an analysis of FTIR spectra of leaves obtained from over 1000 mutagenised flax plants, and selected 59 plants whose spectral variation from wild-type was significantly out of the range of a wild-type population, determined by Mahalanobis distance. Cell wall sugars from the leaves of selected putative mutants were assayed by gas chromatography-mass spectrometry and 42 showed significant differences in neutral sugar composition. The FTIR spectra indicated that six of the remaining 17 plants have altered ester or protein content. We conclude that linear discriminant analysis of FTIR spectra is a robust method to identify a broad range of structural and architectural alterations in cell walls, appearing as a consequence of developmental regulation, environmental adaptation or genetic modification. (author)
A new non-iterative method for fitting Lorentzian to Moessbauer spectra
International Nuclear Information System (INIS)
Mukoyama, T.; Vegh, J.
1980-01-01
A new method for fitting a Lorentzian function without an iterative procedure is presented. The method is quicker and simpler than the previously proposed method of non-iterative fitting. Comparison with the previous method and with the conventional iterative method has been made. It is shown that the present method gives satisfactory results. (orig.)
DEFF Research Database (Denmark)
Blaaberg, Søren; Mørk, Jesper
2009-01-01
We present a theoretical method for calculating small-signal modulation responses and noise spectra of active Fabry-Perot semiconductor waveguides with external light injection. Small-signal responses due to either a modulation of the pump current or due to an optical amplitude or phase modulatio...... amplifiers and an injection-locked laser. We also demonstrate the applicability of the method to analyze slow and fast light effects in semiconductor waveguides. Finite reflectivities of the facets are found to influence the phase changes of the injected microwave-modulated light....
International Nuclear Information System (INIS)
Baedecker, P.A.
1980-01-01
Myriad methods have been devised for extracting quantitative information from gamma-ray spectra by means of a computer, and a critical evaluation of the relative merits of the various programs that have been written would represent a Herculean, if not an impossible, task. The results from the International Atomic Energy Agency (IAEA) intercomparison, which may represent the most straightforward approach to making such an evaluation, showed a wide range in the quality of the results - even among laboratories where similar methods were used. The most clear-cut way of differentiating between programs is by the method used to evaluate peak areas: by the iterative fitting of the spectral features to an often complex model, or by a simple summation procedure. Previous comparisons have shown that relatively simple algorithms can compete favorably with fitting procedures, although fitting holds the greatest promise for the detection and measurement of complex peaks. However, fitting algorithms, which are generally complex and time consuming, are often ruled out by practical limitations based on the type of computing equipment available, cost limitations, the number of spectra to be processed in a given time period, and the ultimate goal of the analysis. Comparisons of methods can be useful, however, in helping to illustrate the limitations of the various algorithms that have been devised. This paper presents a limited review of some of the more common peak-search and peak-integration methods, along with Peak-search procedures
Energy Technology Data Exchange (ETDEWEB)
Sterna, L.L.; Tong, V.P. (Shell Development Company, Houston, TX (USA). Westhollow Research Center)
1991-08-01
A new method for the automated phasing of n.m.r. spectra is described. The basis of the automation is that the software performs the phasing in the same fashion as a trained n.m.r. operator rather than using mathematical relationships between absorptive and dispersive spectra. The method is illustrated with processing of the {sup 13}C n.m.r. spectrum of a catalytic cracking feedstock. The software readily phased the spectrum even though the spectrum had very broad features and a significant baseline correction. The software performed well even when the time-domain data was left-shifted to introduce a large first-order phase error. The method was applied to measure the percentage of unsaturated carbon in hydrocarbons. Extensive tests were performed to compare automated processing with manual processing for this application; the automated method was found to give both better precision and accuracy. The method can be easily tailored to many other types of analyses. 9 refs., 4 figs., 3 tabs.
Joint mapping of genes and conditions via multidimensional unfolding analysis
Directory of Open Access Journals (Sweden)
Engelen Kristof
2007-06-01
Full Text Available Abstract Background Microarray compendia profile the expression of genes in a number of experimental conditions. Such data compendia are useful not only to group genes and conditions based on their similarity in overall expression over profiles but also to gain information on more subtle relations between genes and conditions. Getting a clear visual overview of all these patterns in a single easy-to-grasp representation is a useful preliminary analysis step: We propose to use for this purpose an advanced exploratory method, called multidimensional unfolding. Results We present a novel algorithm for multidimensional unfolding that overcomes both general problems and problems that are specific for the analysis of gene expression data sets. Applying the algorithm to two publicly available microarray compendia illustrates its power as a tool for exploratory data analysis: The unfolding analysis of a first data set resulted in a two-dimensional representation which clearly reveals temporal regulation patterns for the genes and a meaningful structure for the time points, while the analysis of a second data set showed the algorithm's ability to go beyond a mere identification of those genes that discriminate between different patient or tissue types. Conclusion Multidimensional unfolding offers a useful tool for preliminary explorations of microarray data: By relying on an easy-to-grasp low-dimensional geometric framework, relations among genes, among conditions and between genes and conditions are simultaneously represented in an accessible way which may reveal interesting patterns in the data. An additional advantage of the method is that it can be applied to the raw data without necessitating the choice of suitable genewise transformations of the data.
A neutron spectrum unfolding code based on iterative procedures
International Nuclear Information System (INIS)
Ortiz R, J. M.; Vega C, H. R.
2012-10-01
In this work, the version 3.0 of the neutron spectrum unfolding code called Neutron Spectrometry and Dosimetry from Universidad Autonoma de Zacatecas (NSDUAZ), is presented. This code was designed in a graphical interface under the LabVIEW programming environment and it is based on the iterative SPUNIT iterative algorithm, using as entrance data, only the rate counts obtained with 7 Bonner spheres based on a 6 Lil(Eu) neutron detector. The main features of the code are: it is intuitive and friendly to the user; it has a programming routine which automatically selects the initial guess spectrum by using a set of neutron spectra compiled by the International Atomic Energy Agency. Besides the neutron spectrum, this code calculates the total flux, the mean energy, H(10), h(10), 15 dosimetric quantities for radiation protection porpoises and 7 survey meter responses, in four energy grids, based on the International Atomic Energy Agency compilation. This code generates a full report in html format with all relevant information. In this work, the neutron spectrum of a 241 AmBe neutron source on air, located at 150 cm from detector, is unfolded. (Author)
Unfolding energetics and stability of banana lectin.
Gupta, Garima; Sinha, Sharmistha; Surolia, Avadhesha
2008-08-01
The unfolding pathway of banana lectin from Musa paradisiaca was determined by isothermal denaturation induced by the chaotrope GdnCl. The unfolding was found to be a reversible process. The data obtained by isothermal denaturation provided information on conformational stability of banana lectin. The high values of DeltaG of unfolding at various temperatures indicated the strength of intersubunit interactions. It was found that banana lectin is a very stable and denatures at high chaotrope concentrations only. The basis of the stability may be attributed to strong hydrogen bonds of the order 2.5-3.1 A at the dimeric interface along with the presence of water bridges. This is perhaps very unique example in proteins where subunit association is not a consequence of the predominance of hydrophobic interactions. (c) 2008 Wiley-Liss, Inc.
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
Žoldák, Gabriel; Jancura, Daniel; Sedlák, Erik
2017-06-01
Monitoring the fluorescence of proteins, particularly the fluorescence of intrinsic tryptophan residues, is a popular method often used in the analysis of unfolding transitions (induced by temperature, chemical denaturant, and pH) in proteins. The tryptophan fluorescence provides several suitable parameters, such as steady-state fluorescence intensity, apparent quantum yield, mean fluorescence lifetime, position of emission maximum that are often utilized for the observation of the conformational/unfolding transitions of proteins. In addition, the fluorescence intensities ratio at different wavelengths (usually at 330 nm and 350 nm) is becoming an increasingly popular parameter for the evaluation of thermal transitions. We show that, under certain conditions, the use of this parameter for the analysis of unfolding transitions leads to the incorrect determination of thermodynamic parameters characterizing unfolding transitions in proteins (e.g., melting temperature) and, hence, can compromise the hit identification during high-throughput drug screening campaigns. © 2017 The Protein Society.
Gao, Qun; Liu, Yan; Li, Hao; Chen, Hui; Chai, Yifeng; Lu, Feng
2014-06-01
Some expired drugs are difficult to detect by conventional means. If they are repackaged and sold back into market, they will constitute a new public health challenge. For the detection of repackaged expired drugs within specification, paracetamol tablet from a manufacturer was used as a model drug in this study for comparison of Raman spectra-based library verification and classification methods. Raman spectra of different batches of paracetamol tablets were collected and a library including standard spectra of unexpired batches of tablets was established. The Raman spectrum of each sample was identified by cosine and correlation with the standard spectrum. The average HQI of the suspicious samples and the standard spectrum were calculated. The optimum threshold values were 0.997 and 0.998 respectively as a result of ROC and four evaluations, for which the accuracy was up to 97%. Three supervised classifiers, PLS-DA, SVM and k-NN, were chosen to establish two-class classification models and compared subsequently. They were used to establish a classification of expired batches and an unexpired batch, and predict the suspect samples. The average accuracy was 90.12%, 96.80% and 89.37% respectively. Different pre-processing techniques were tried to find that first derivative was optimal for methods of libraries and max-min normalization was optimal for that of classifiers. The results obtained from these studies indicated both libraries and classifier methods could detect the expired drugs effectively, and they should be used complementarily in the fast-screening. Copyright © 2014 Elsevier B.V. All rights reserved.
Measurement of the unfolded protein response (UPR) in monocytes.
LENUS (Irish Health Repository)
Carroll, Tomás P
2011-01-01
In mammalian cells, the primary function of the endoplasmic reticulum (ER) is to synthesize and assemble membrane and secreted proteins. As the main site of protein folding and posttranslational modification in the cell, the ER operates a highly conserved quality control system to ensure only correctly assembled proteins exit the ER and misfolded and unfolded proteins are retained for disposal. Any disruption in the equilibrium of the ER engages a multifaceted intracellular signaling pathway termed the unfolded protein response (UPR) to restore normal conditions in the cell. A variety of pathological conditions can induce activation of the UPR, including neurodegenerative disorders such as Parkinson\\'s disease, metabolic disorders such as atherosclerosis, and conformational disorders such as cystic fibrosis. Conformational disorders are characterized by mutations that modify the final structure of a protein and any cells that express abnormal protein risk functional impairment. The monocyte is an important and long-lived immune cell and acts as a key immunological orchestrator, dictating the intensity and duration of the host immune response. Monocytes expressing misfolded or unfolded protein may exhibit UPR activation and this can compromise the host immune system. Here, we describe in detail methods and protocols for the examination of UPR activation in peripheral blood monocytes. This guide should provide new investigators to the field with a broad understanding of the tools required to investigate the UPR in the monocyte.
Measurement of the unfolded protein response (UPR) in monocytes.
LENUS (Irish Health Repository)
Carroll, Tomas P
2012-02-01
In mammalian cells, the primary function of the endoplasmic reticulum (ER) is to synthesize and assemble membrane and secreted proteins. As the main site of protein folding and posttranslational modification in the cell, the ER operates a highly conserved quality control system to ensure only correctly assembled proteins exit the ER and misfolded and unfolded proteins are retained for disposal. Any disruption in the equilibrium of the ER engages a multifaceted intracellular signaling pathway termed the unfolded protein response (UPR) to restore normal conditions in the cell. A variety of pathological conditions can induce activation of the UPR, including neurodegenerative disorders such as Parkinson\\'s disease, metabolic disorders such as atherosclerosis, and conformational disorders such as cystic fibrosis. Conformational disorders are characterized by mutations that modify the final structure of a protein and any cells that express abnormal protein risk functional impairment. The monocyte is an important and long-lived immune cell and acts as a key immunological orchestrator, dictating the intensity and duration of the host immune response. Monocytes expressing misfolded or unfolded protein may exhibit UPR activation and this can compromise the host immune system. Here, we describe in detail methods and protocols for the examination of UPR activation in peripheral blood monocytes. This guide should provide new investigators to the field with a broad understanding of the tools required to investigate the UPR in the monocyte.
Regularization and error assignment to unfolded distributions
Zech, Gunter
2011-01-01
The commonly used approach to present unfolded data only in graphical formwith the diagonal error depending on the regularization strength is unsatisfac-tory. It does not permit the adjustment of parameters of theories, the exclusionof theories that are admitted by the observed data and does not allow the com-bination of data from different experiments. We propose fixing the regulariza-tion strength by a p-value criterion, indicating the experimental uncertaintiesindependent of the regularization and publishing the unfolded data in additionwithout regularization. These considerations are illustrated with three differentunfolding and smoothing approaches applied to a toy example.
Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules
International Nuclear Information System (INIS)
Matamala-Vasquez, A.; Karwowski, J.
2000-01-01
The commutator perturbation method, an algebraic version of the Van Vleck-Primas perturbation method, expressed in terms of ladder operators, has been applied to solving the eigenvalue problem of the Hamiltonian describing the vibrational-rotational motion of a diatomic molecule. The physical model used in this work is based on Dunham's approach. The method facilitates obtaining both energies and eigenvectors in an algebraic way
Directory of Open Access Journals (Sweden)
I. S. Timchenko
2015-07-01
Full Text Available For calculating the radiative tails in the spectra of inelastic electron scattering by nuclei, the approximation, namely, the equivalent radiator method (ERM, is used. However, the applicability of this method for evaluating the radiative tail from the elastic scattering peak has been little investigated, and therefore, it has become the subject of the present study for the case of light nuclei. As a result, spectral regions were found, where a significant discrepancy between the ERM calculation and the exact-formula calculation was observed. A link was established between this phenomenon and the diffraction minimum of the squared form-factor of the nuclear ground state. Varieties of calculations were carried out for different kinematics of electron scattering by nuclei. The analysis of the calculation results has shown the conditions, at which the equivalent radiator method can be applied for adequately evaluating the radiative tail of the elastic scattering peak.
Pires-Oliveira, Rafael; Joekes, Inés
2014-11-01
It is well known that long term use of shampoo causes damage to human hair. Although the Lowry method has been widely used to quantify hair damage, it is unsuitable to determine this in the presence of some surfactants and there is no other method proposed in literature. In this work, a different method is used to investigate and compare the hair damage induced by four types of surfactants (including three commercial-grade surfactants) and water. Hair samples were immersed in aqueous solution of surfactants under conditions that resemble a shower (38 °C, constant shaking). These solutions become colored with time of contact with hair and its UV-vis spectra were recorded. For comparison, the amount of extracted proteins from hair by sodium dodecyl sulfate (SDS) and by water were estimated by the Lowry method. Additionally, non-pigmented vs. pigmented hair and also sepia melanin were used to understand the washing solution color and their spectra. The results presented herein show that hair degradation is mostly caused by the extraction of proteins, cuticle fragments and melanin granules from hair fiber. It was found that the intensity of solution color varies with the charge density of the surfactants. Furthermore, the intensity of solution color can be correlated to the amount of proteins quantified by the Lowry method as well as to the degree of hair damage. UV-vis spectrum of hair washing solutions is a simple and straightforward method to quantify and compare hair damages induced by different commercial surfactants. Copyright © 2014 Elsevier B.V. All rights reserved.
Hyperspectral microscope imaging (HMI) method, which provides both spatial and spectral characteristics of samples, can be effective for foodborne pathogen detection. The acousto-optic tunable filter (AOTF)-based HMI method can be used to characterize spectral properties of biofilms formed by Salmon...
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)
Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.
Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J
2018-05-25
Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.
Comparison of neutron spectrum unfolding codes
International Nuclear Information System (INIS)
Zijp, W.
1979-02-01
This final report contains a set of four ECN-reports. The first is dealing with the comparison of the neutron spectrum unfolding codes CRYSTAL BALL, RFSP-JUL, SAND II and STAY'SL. The other three present the results of calculations about the influence of statistical weights in CRYSTAL BALL, SAND II and RFSP-JUL
FERD and FERDOR type unfolding codes
International Nuclear Information System (INIS)
Burrus, W.R.
1976-01-01
FERD and FERDO are unfolding codes which were developed at the Neutron Physics Division of Oak Ridge National Laboratory in 1965 and 1966. FERDO variants such as FERDOR and FORIST have been widely used, and many useful supplementary procedures have been developed for neutron and gamma-ray spectroscopy and other diverse applications. Algorithms for the codes are discussed
Peripheral Protein Unfolding Drives Membrane Bending.
Siaw, Hew Ming Helen; Raghunath, Gokul; Dyer, R Brian
2018-06-20
Dynamic modulation of lipid membrane curvature can be achieved by a number of peripheral protein binding mechanisms such as hy-drophobic insertion of amphipathic helices and membrane scaffolding. Recently, an alternative mechanism was proposed in which crowding of peripherally bound proteins induces membrane curvature through steric pressure generated by lateral collisions. This effect was enhanced using intrinsically disordered proteins that possess high hydrodynamic radii, prompting us to explore whether membrane bending can be triggered by the folding-unfolding transition of surface-bound proteins. We utilized histidine-tagged human serum albumin bound to Ni-NTA-DGS containing liposomes as our model system to test this hypothesis. We found that reduction of the disulfide bonds in the protein resulted in unfolding of HSA, which subsequently led to membrane tubule formation. The frequency of tubule formation was found to be significantly higher when the proteins were unfolded while being localized to a phase-separated domain as opposed to randomly distributed in fluid phase liposomes, indicating that the steric pressure generated from protein unfolding is directly responsible for membrane deformation. Our results are critical for the design of peripheral membrane protein-immobilization strategies and open new avenues for exploring mechanisms of membrane bending driven by conformational changes of peripheral membrane proteins.
Methods for surveillance of noise signals from nuclear power plants using auto power spectra
International Nuclear Information System (INIS)
Streich, M.
1988-01-01
A survey of methods for noise diagnostics applied in the nuclear power plant 'Bruno Leuschner' for surveillance of primary circuit is given. Considering a special example concept of surveillance of standard deviations is explained. (author)
Thermal, chemical and pH induced unfolding of turmeric root lectin: modes of denaturation.
Directory of Open Access Journals (Sweden)
Himadri Biswas
Full Text Available Curcuma longa rhizome lectin, of non-seed origin having antifungal, antibacterial and α-glucosidase inhibitory activities, forms a homodimer with high thermal stability as well as acid tolerance. Size exclusion chromatography and dynamic light scattering show it to be a dimer at pH 7, but it converts to a monomer near pH 2. Circular dichroism spectra and fluorescence emission maxima are virtually indistinguishable from pH 7 to 2, indicating secondary and tertiary structures remain the same in dimer and monomer within experimental error. The tryptophan environment as probed by acrylamide quenching data yielded very similar data at pH 2 and pH 7, implying very similar folding for monomer and dimer. Differential scanning calorimetry shows a transition at 350.3 K for dimer and at 327.0 K for monomer. Thermal unfolding and chemical unfolding induced by guanidinium chloride for dimer are both reversible and can be described by two-state models. The temperatures and the denaturant concentrations at which one-half of the protein molecules are unfolded, are protein concentration-dependent for dimer but protein concentration-independent for monomer. The free energy of unfolding at 298 K was found to be 5.23 Kcal mol-1 and 14.90 Kcal mol-1 for the monomer and dimer respectively. The value of change in excess heat capacity upon protein denaturation (ΔCp is 3.42 Kcal mol-1 K-1 for dimer. The small ΔCp for unfolding of CLA reflects a buried hydrophobic core in the folded dimeric protein. These unfolding experiments, temperature dependent circular dichroism and dynamic light scattering for the dimer at pH 7 indicate its higher stability than for the monomer at pH 2. This difference in stability of dimeric and monomeric forms highlights the contribution of inter-subunit interactions in the former.
Photometric method for determination of acidity constants through integral spectra analysis.
Zevatskiy, Yuriy Eduardovich; Ruzanov, Daniil Olegovich; Samoylov, Denis Vladimirovich
2015-04-15
An express method for determination of acidity constants of organic acids, based on the analysis of the integral transmittance vs. pH dependence is developed. The integral value is registered as a photocurrent of photometric device simultaneously with potentiometric titration. The proposed method allows to obtain pKa using only simple and low-cost instrumentation. The optical part of the experimental setup has been optimized through the exclusion of the monochromator device. Thus it only takes 10-15 min to obtain one pKa value with the absolute error of less than 0.15 pH units. Application limitations and reliability of the method have been tested for a series of organic acids of various nature. Copyright © 2015 Elsevier B.V. All rights reserved.
Photometric method for determination of acidity constants through integral spectra analysis
Zevatskiy, Yuriy Eduardovich; Ruzanov, Daniil Olegovich; Samoylov, Denis Vladimirovich
2015-04-01
An express method for determination of acidity constants of organic acids, based on the analysis of the integral transmittance vs. pH dependence is developed. The integral value is registered as a photocurrent of photometric device simultaneously with potentiometric titration. The proposed method allows to obtain pKa using only simple and low-cost instrumentation. The optical part of the experimental setup has been optimized through the exclusion of the monochromator device. Thus it only takes 10-15 min to obtain one pKa value with the absolute error of less than 0.15 pH units. Application limitations and reliability of the method have been tested for a series of organic acids of various nature.
THE MASS-METALLICITY RELATION WITH THE DIRECT METHOD ON STACKED SPECTRA OF SDSS GALAXIES
Energy Technology Data Exchange (ETDEWEB)
Andrews, Brett H.; Martini, Paul, E-mail: andrews@astronomy.ohio-state.edu [Department of Astronomy, Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States)
2013-03-10
The relation between galaxy stellar mass and gas-phase metallicity is a sensitive diagnostic of the main processes that drive galaxy evolution, namely cosmological gas inflow, metal production in stars, and gas outflow via galactic winds. We employed the direct method to measure the metallicities of {approx}200,000 star-forming galaxies from the Sloan Digital Sky Survey that were stacked in bins of (1) stellar mass and (2) both stellar mass and star formation rate (SFR) to significantly enhance the signal-to-noise ratio of the weak [O III] {lambda}4363 and [O II] {lambda}{lambda}7320, 7330 auroral lines required to apply the direct method. These metallicity measurements span three decades in stellar mass from log(M{sub *}/M{sub Sun }) = 7.4-10.5, which allows the direct method mass-metallicity relation to simultaneously capture the high-mass turnover and extend a full decade lower in mass than previous studies that employed more uncertain strong line methods. The direct method mass-metallicity relation rises steeply at low mass (O/H {proportional_to} M{sub *} {sup 1/2}) until it turns over at log(M{sub *}/M{sub Sun }) = 8.9 and asymptotes to 12 + log(O/H) = 8.8 at high mass. The direct method mass-metallicity relation has a steeper slope, a lower turnover mass, and a factor of two to three greater dependence on SFR than strong line mass-metallicity relations. Furthermore, the SFR-dependence appears monotonic with stellar mass, unlike strong line mass-metallicity relations. We also measure the N/O abundance ratio, an important tracer of star formation history, and find the clear signature of primary and secondary nitrogen enrichment. N/O correlates tightly with oxygen abundance, and even more so with stellar mass.
Simple method of obtaining the band strengths in the electronic spectra of diatomic molecules
International Nuclear Information System (INIS)
Gowda, L.S.; Balaji, V.N.
1977-01-01
It is shown that relative band strengths of diatomic molecules for which the product of Franck-Condon factor and r-centroid is approximately equal to 1 for (0,0) band can be determined by a simple method which is in good agreement with the smoothed array of experimental values. Such values for the Swan bands of the C 2 molecule are compared with the band strengths of the simple method. It is noted that the Swan bands are one of the outstanding features of R- and N-type stars and of the heads of comets
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.
Guo, Meiyuan; Sørensen, Lasse Kragh; Delcey, Mickaël G; Pinjari, Rahul V; Lundberg, Marcus
2016-01-28
The intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structures. With the possibility to collect high-resolution spectral data it is important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against on six iron complexes: [FeCl6](n-), [FeCl4](n-), and [Fe(CN)6](n-) in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl4](2-/1-), the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The pre-edges contain information about both ligand-field strengths and orbital covalencies, which can be understood by analyzing the RAS wavefunction. The RAS method can thus be used to predict and rationalize the effects of changes in both the oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.
A method to increase optical timing spectra measurement rates using a multi-hit TDC
International Nuclear Information System (INIS)
Moses, W.W.
1993-01-01
A method is presented for using a modern time to digital converter (TDC) to increase the data collection rate for optical timing measurements such as scintillator decay times. It extends the conventional delayed coincidence method, where a synchronization signal ''starts'' a TDC and a photomultiplier tube (PMT) sampling the optical signal ''stops'' the TDC. Data acquisition rates are low with the conventional method because ε, the light collection efficiency of the ''stop'' PMT, is artificially limited to ε∼0.01 photons per ''start'' signal to reduce the probability of detecting more than one photon during the sampling period. With conventional TDCs, these multiple photon events bias the time spectrum since only the first ''stop'' pulse is digitized. The new method uses a modern TDC to detect whether additional ''stop'' signals occur during the sampling period, and actively reject these multiple photon events. This allows ε to be increased to almost 1 photon per ''start'' signal, which maximizes the data acquisition rate at a value nearly 20 times higher. Multi-hit TDCs can digitize the arrival times of n ''stop'' signals per ''start'' signal, which allows ε to be increased to ∼3n/4. While overlap of the ''stop'' signals prevents the full gain in data collection rate to be realized, significant improvements are possible for most applications. (orig.)
Deconvolution of charged particle spectra from neutron depth profiling using Simplex method
Czech Academy of Sciences Publication Activity Database
Hnatowicz, Vladimír; Vacík, Jiří; Fink, Dietmar
2010-01-01
Roč. 81, č. 7 (2010), 073906/1-073906/7 ISSN 0034-6748 R&D Projects: GA MŠk(CZ) LC06041 Institutional research plan: CEZ:AV0Z10480505 Keywords : neutron depth profiling * Simplex method * NDP Subject RIV: BG - Nuclear , Atomic and Molecular Physics, Colliders Impact factor: 1.598, year: 2010
The background cross section method for calculating the epithermal neutron spectra
International Nuclear Information System (INIS)
Martinez, A.S.
1983-01-01
We have developed a new methodology to the multigroup constants calculations, for thermal and fast reactors. The method to obtain the constants is extremely fast and simple, and it avoid repeated computations of the detailed neutron spectrum for different cell configurations (composition, geometry and temperature). (author) [pt
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.
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.
Liu, Peipei; Zhu, Zhirong; Zeng, Changchun; Nie, Guang
2012-12-01
Hemoglobin (Hb), as one of main components of blood, has a unique quaternary structure. Its release of oxygen is controlled by oxygen partial pressure (PO2). We investigate the specific spectroscopic changes in Hb under different PO2 levels to optimize clinical methods of measuring tissue PO2. The transmissivity of Hb under different PO2 levels is measured with a UV/Vis fiber optic spectrometer. Its plotted absorption spectral curve shows two high absorption peaks at 540 and 576 nm and an absorption valley at 560 nm when PO2 is higher than 100 mm Hg. The two high absorption peaks decrease gradually with a decrease in PO2, whereas the absorption valley at 560 nm increases. When PO2 decreases to approximately 0 mm Hg, the two high absorption peaks disappear completely, while the absorption valley has a hypochromic shift (8 to 10 nm) and forms a specific high absorption peak at approximately 550 nm. The same phenomena can be observed in visible reflectance spectra of finger-tip microcirculation. Specific changes in extinction coefficient and absorption spectra of Hb occur along with variations in PO2, which could be used to explain pathological changes caused by tissue hypoxia and for early detection of oxygen deficiency diseases in clinical monitoring.
International Nuclear Information System (INIS)
Scheithauer, M.; Schwedas, M.; Wiezorek, T.; Wendt, T.
2003-01-01
The present study focused on the reconstruction of the bremsstrahlung spectrum of a clinical linear accelerator from the measured transmission curve, with the aim of improving the accuracy of this method. The essence of the method was the analytic inverse Laplace transform of a parameter function fitted to the measured transmission curve. We tested known fitting functions, however they resulted in considerable fitting inaccuracy, leading to inaccuracies of the bremsstrahlung spectrum. In order to minimise the fitting errors, we employed a linear combination of n equations with 2n-1 parameters. The fitting errors are now considerably smaller. The measurement of the transmission function requires that the energy-dependent detector response is taken into account. We analysed the underlying physical context and developed a function that corrects for the energy-dependent detector response. The factors of this function were experimentally determined or calculated from tabulated values. (orig.) [de
International Nuclear Information System (INIS)
Kurt, M.
2005-01-01
The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems
Analysis of SPECTROX method of multigroup spectra calculation in unitary reactor cells
International Nuclear Information System (INIS)
Leite, Sergio de Q. Bogado
2005-01-01
The thermal neutron spectrum in a lattice cell is strongly space-dependent. In addition, in many situations, as for example in core design calculations, a more precise energetic and spatial representation of the flux is needed, which cannot be provided by few group diffusion theory. In such cases, the well-known SPECTROX method, employing diffusion theory in the moderator, where it is supposed sufficiently accurate, and collision probability theory in the fuel, together with appropriate interface current relations for assuring neutron conservation, has been widely used by WIMS as well as other codes. In this work, the approximations leading to the SPECTROX equations are reviewed and the calculated average fluxes in the fuel are compared with accurate values obtained from the solution of the transport equation by the FN method. (author)
Instruments and methods of scintillation spectra processing for radiation control tasks
International Nuclear Information System (INIS)
Antropov, S.Yu.; Ermilov, A.P.; Ermilov, S.A.; Komarov, N.A.; Krokhin, I.I.
2005-01-01
On gamma-spectrometer the response function could be calculated on the base of sensitivity data, energy resolution and form of Compton spectrum part. On the scintillation gamma-spectrometer with Na-I(Tl) crystal 63x63 mm the method allows to divide the 5-10 components mixtures, and on the beta-spectrometer of 2-3 component mixtures. The approach is realized in the 'Progress' program-instrumental complexes
Equation of motion method in appearance potential spectra of simple metals
International Nuclear Information System (INIS)
Tay, G.
2004-01-01
Full Text. The equation of motion method is applied to function Tk 1 K 2 K 3 K 4 which describes, the propagation of two particles in the presence of the core hole. Neglecting final state interactions and assuming constant matrix elements, X-ray yield and the associated appearance potential spectrum is found to depend on the convolution of the empty density of states above the Fermi level of the metal. (author)
A-VCI: A flexible method to efficiently compute vibrational spectra
Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier
2017-06-01
The adaptive vibrational configuration interaction algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a vibrational configuration interaction process. It is based on the construction of nested bases for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. In the present work, the Hamiltonian is written as a sum of products of operators. The purpose of this paper is to study the properties and outline the performance details of the main steps of the algorithm. New parameters have been incorporated to increase flexibility, and their influence has been thoroughly investigated. The robustness and reliability of the method are demonstrated for the computation of the vibrational spectrum up to 3000 cm-1 of a widely studied 6-atom molecule (acetonitrile). Our results are compared to the most accurate up to date computation; we also give a new reference calculation for future work on this system. The algorithm has also been applied to a more challenging 7-atom molecule (ethylene oxide). The computed spectrum up to 3200 cm-1 is the most accurate computation that exists today on such systems.
Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods
Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.
2018-02-01
In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.
International Nuclear Information System (INIS)
Milosevic, M.
1979-01-01
One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P 3 and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P 3 approximation to obtain neutron flux moments and adjoint functions
Kinematical analysis of the data from three-particle reactions by statistical methods
International Nuclear Information System (INIS)
Krug, J.; Nocken, U.
1976-01-01
A statistical procedure to unfold the kinematics of coincidence spectra from three-particle reactions is presented which is used to protect the coincidence events on the kinematical curve. The width of the projection intervals automatically matches the experimental resolution.. The method is characterized by its consistency thus also permitting a reasonable projection of sum-coincidences. (Auth.)
Energy Technology Data Exchange (ETDEWEB)
Yoo, J.; Shin, H. S.; Song, T. Y.; Park, W. S. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1997-12-31
Previous our numerical results in computing point kinetics equations show a possibility in developing approximations to estimate sensitivity responses of nuclear reactor. We recalculate sensitivity responses by maintaining the corrections with first order of sensitivity parameter. We present a method for computing sensitivity responses of nuclear reactor based on an approximation derived from point kinetics equations. Exploiting this approximation, we found that the first order approximation works to estimate variations in the time to reach peak power because of their linear dependence on a sensitivity parameter, and that there are errors in estimating the peak power in the first order approximation for larger sensitivity parameters. To confirm legitimacy of out approximation, these approximate results are compared with exact results obtained from out previous numerical study. 4 refs., 2 figs., 3 tabs. (Author)
Energy Technology Data Exchange (ETDEWEB)
Yoo, J; Shin, H S; Song, T Y; Park, W S [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
Previous our numerical results in computing point kinetics equations show a possibility in developing approximations to estimate sensitivity responses of nuclear reactor. We recalculate sensitivity responses by maintaining the corrections with first order of sensitivity parameter. We present a method for computing sensitivity responses of nuclear reactor based on an approximation derived from point kinetics equations. Exploiting this approximation, we found that the first order approximation works to estimate variations in the time to reach peak power because of their linear dependence on a sensitivity parameter, and that there are errors in estimating the peak power in the first order approximation for larger sensitivity parameters. To confirm legitimacy of out approximation, these approximate results are compared with exact results obtained from out previous numerical study. 4 refs., 2 figs., 3 tabs. (Author)
Cordero, Eliana; Korinth, Florian; Stiebing, Clara; Krafft, Christoph; Schie, Iwan W; Popp, Jürgen
2017-07-27
Raman spectroscopy provides label-free biochemical information from tissue samples without complicated sample preparation. The clinical capability of Raman spectroscopy has been demonstrated in a wide range of in vitro and in vivo applications. However, a challenge for in vivo applications is the simultaneous excitation of auto-fluorescence in the majority of tissues of interest, such as liver, bladder, brain, and others. Raman bands are then superimposed on a fluorescence background, which can be several orders of magnitude larger than the Raman signal. To eliminate the disturbing fluorescence background, several approaches are available. Among instrumentational methods shifted excitation Raman difference spectroscopy (SERDS) has been widely applied and studied. Similarly, computational techniques, for instance extended multiplicative scatter correction (EMSC), have also been employed to remove undesired background contributions. Here, we present a theoretical and experimental evaluation and comparison of fluorescence background removal approaches for Raman spectra based on SERDS and EMSC.
International Nuclear Information System (INIS)
Rezac, K.; Klir, D.; Kubes, P.; Kravarik, J.
2009-01-01
We present the reconstruction of neutron energy spectra from time-of-flight signals. This technique is useful in experiments with the time of neutron production in the range of about tens or hundreds of nanoseconds. The neutron signals were obtained by a common hard X-ray and neutron fast plastic scintillation detectors. The reconstruction is based on the Monte Carlo method which has been improved by simultaneous usage of neutron detectors placed on two opposite sides from the neutron source. Although the reconstruction from detectors placed on two opposite sides is more difficult and a little bit inaccurate (it followed from several presumptions during the inclusion of both sides of detection), there are some advantages. The most important advantage is smaller influence of scattered neutrons on the reconstruction. Finally, we describe the estimation of the error of this reconstruction.
Electronic spectra of DyF studied by four-component relativistic configuration interaction methods
Energy Technology Data Exchange (ETDEWEB)
Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp [School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan); Tatewaki, Hiroshi [Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan); Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501 (Japan)
2015-03-07
The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.
Use of stochastic methods for robust parameter extraction from impedance spectra
International Nuclear Information System (INIS)
Bueschel, Paul; Troeltzsch, Uwe; Kanoun, Olfa
2011-01-01
The fitting of impedance models to measured data is an essential step in impedance spectroscopy (IS). Due to often complicated, nonlinear models, big number of parameters, large search spaces and presence of noise, an automated determination of the unknown parameters is a challenging task. The stronger the nonlinear behavior of a model, the weaker is the convergence of the corresponding regression and the probability to trap into local minima increases during parameter extraction. For fast measurements or automatic measurement systems these problems became the limiting factors of use. We compared the usability of stochastic algorithms, evolution, simulated annealing and particle filter with the widely used tool LEVM for parameter extraction for IS. The comparison is based on one reference model by J.R. Macdonald and a battery model used with noisy measurement data. The results show different performances of the algorithms for these two problems depending on the search space and the model used for optimization. The obtained results by particle filter were the best for both models. This method delivers the most reliable result for both cases even for the ill posed battery model.
Xu, Jing; Wang, Yu-Tian; Liu, Xiao-Fei
2015-04-01
Edible blend oil is a mixture of vegetable oils. Eligible blend oil can meet the daily need of two essential fatty acids for human to achieve the balanced nutrition. Each vegetable oil has its different composition, so vegetable oils contents in edible blend oil determine nutritional components in blend oil. A high-precision quantitative analysis method to detect the vegetable oils contents in blend oil is necessary to ensure balanced nutrition for human being. Three-dimensional fluorescence technique is high selectivity, high sensitivity, and high-efficiency. Efficiency extraction and full use of information in tree-dimensional fluorescence spectra will improve the accuracy of the measurement. A novel quantitative analysis is proposed based on Quasi-Monte-Carlo integral to improve the measurement sensitivity and reduce the random error. Partial least squares method is used to solve nonlinear equations to avoid the effect of multicollinearity. The recovery rates of blend oil mixed by peanut oil, soybean oil and sunflower are calculated to verify the accuracy of the method, which are increased, compared the linear method used commonly for component concentration measurement.
International Nuclear Information System (INIS)
Endrizzi, M.; Delogu, P.; Oliva, P.
2014-01-01
An expectation maximization method is applied to the reconstruction of X-ray tube spectra from transmission measurements in the energy range 7–40 keV. A semiconductor single-photon counting detector, ionization chambers and a scintillator-based detector are used for the experimental measurement of the transmission. The number of iterations required to reach an approximate solution is estimated on the basis of the measurement error, according to the discrepancy principle. The effectiveness of the stopping rule is studied on simulated data and validated with experiments. The quality of the reconstruction depends on the information available on the source itself and the possibility to add this knowledge to the solution process is investigated. The method can produce good approximations provided that the amount of noise in the data can be estimated. - Highlights: • An expectation maximization method was used together with the discrepancy principle. • The discrepancy principle is a suitable criterion for stopping the iteration. • The method can be applied to a variety of detectors/experimental conditions. • The minimum information required is the amount of noise that affects the data. • Improved results are achieved by inserting more information when available
Reversible Unfolding of Rhomboid Intramembrane Proteases.
Panigrahi, Rashmi; Arutyunova, Elena; Panwar, Pankaj; Gimpl, Katharina; Keller, Sandro; Lemieux, M Joanne
2016-03-29
Denaturant-induced unfolding of helical membrane proteins provides insights into their mechanism of folding and domain organization, which take place in the chemically heterogeneous, anisotropic environment of a lipid membrane. Rhomboid proteases are intramembrane proteases that play key roles in various diseases. Crystal structures have revealed a compact helical bundle with a buried active site, which requires conformational changes for the cleavage of transmembrane substrates. A dimeric form of the rhomboid protease has been shown to be important for activity. In this study, we examine the mechanism of refolding for two distinct rhomboids to gain insight into their secondary structure-activity relationships. Although helicity is largely abolished in the unfolded states of both proteins, unfolding is completely reversible for HiGlpG but only partially reversible for PsAarA. Refolding of both proteins results in reassociation of the dimer, with a 90% regain of catalytic activity for HiGlpG but only a 70% regain for PsAarA. For both proteins, a broad, gradual transition from the native, folded state to the denatured, partly unfolded state was revealed with the aid of circular dichroism spectroscopy as a function of denaturant concentration, thus arguing against a classical two-state model as found for many globular soluble proteins. Thermal denaturation has irreversible destabilizing effects on both proteins, yet reveals important functional details regarding substrate accessibility to the buried active site. This concerted biophysical and functional analysis demonstrates that HiGlpG, with a simple six-transmembrane-segment organization, is more robust than PsAarA, which has seven predicted transmembrane segments, thus rendering HiGlpG amenable to in vitro studies of membrane-protein folding. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Bosonic Fradkin-Tseytlin equations unfolded
Energy Technology Data Exchange (ETDEWEB)
Shaynkman, O.V. [I.E.Tamm Theory Department, Lebedev Physical Institute,Leninski prospect 53, 119991, Moscow (Russian Federation)
2016-12-22
We test infinite-dimensional extension of algebra su(k,k) proposed by Fradkin and Linetsky as the candidate for conformal higher spin algebra. Adjoint and twisted-adjoint representations of su(k,k) on the space of this algebra are carefully explored. For k=2 corresponding unfolded system is analyzed and it is shown to encode Fradkin-Tseytlin equations for the set of all integer spins 1,2,… with infinite multiplicity.
Deconvolution of Positrons' Lifetime spectra
International Nuclear Information System (INIS)
Calderin Hidalgo, L.; Ortega Villafuerte, Y.
1996-01-01
In this paper, we explain the iterative method previously develop for the deconvolution of Doppler broadening spectra using the mathematical optimization theory. Also, we start the adaptation and application of this method to the deconvolution of positrons' lifetime annihilation spectra
Geometrical analysis of cytochrome c unfolding
Urie, Kristopher G.; Pletneva, Ekaterina; Gray, Harry B.; Winkler, Jay R.; Kozak, John J.
2011-01-01
A geometrical model has been developed to study the unfolding of iso-1 cytochrome c. The model draws on the crystallographic data reported for this protein. These data were used to calculate the distance between specific residues in the folded state, and in a sequence of extended states defined by n = 3, 5, 7, 9, 11, 13, and 15 residue units. Exact calculations carried out for each of the 103 residues in the polypeptide chain demonstrate that different regions of the chain have different unfolding histories. Regions where there is a persistence of compact structures can be identified, and this geometrical characterization is fully consistent with analyses of time-resolved fluorescence energy-transfer (TrFET) data using dansyl-derivatized cysteine side-chain probes at positions 39, 50, 66, 85, and 99. The calculations were carried out assuming that different regions of the polypeptide chain unfold synchronously. To test this assumption, lattice Monte Carlo simulations were performed to study systematically the possible importance of asynchronicity. Calculations show that small departures from synchronous dynamics can arise if displacements of residues in the main body of the chain are much more sluggish than near-terminal residues.
International Nuclear Information System (INIS)
Santoro, R.T.; Alsmiller, R.G. Jr.; Barnes, J.M.; Chapman, G.T.
1980-08-01
Integral experiments that measure the transport of approx. 14 MeV D-T neutrons through laminated slabs of proposed fusion reactor shield materials have been carried out. Measured and calculated neutron and gamma ray energy spectra are compared as a function of the thickness and composition of stainless steel type 304, borated polyethylene, and Hevimet (a tungsten alloy), and as a function of detector position behind these materials. The measured data were obtained using a NE-213 liquid scintillator using pulse-shape discrimination methods to resolve neutron and gamma ray pulse height data and spectral unfolding methods to convert these data to energy spectra. The calculated data were obtained using two-dimensional discrete ordinates radiation transport methods in a complex calculational network that takes into account the energy-angle dependence of the D-T neutrons and the nonphysical anomalies of the S/sub n/ method
International Nuclear Information System (INIS)
Douglas, Justin T.; Latham, Michael P.; Armstrong, Geoffrey S.; Bendiak, Brad; Pardi, Arthur
2008-01-01
The NMR spectra of nucleic acids suffer from severe peak overlap, which complicates resonance assignments. 4D NMR experiments can overcome much of the degeneracy in 2D and 3D spectra; however, the linear increase in acquisition time with each new dimension makes it impractical to acquire high-resolution 4D spectra using standard Fourier transform (FT) techniques. The filter diagonalization method (FDM) is a numerically efficient algorithm that fits the entire multi-dimensional time-domain data to a set of multi-dimensional oscillators. Selective 4D constant-time HCCH-COSY experiments that correlate the H5-C5-C6-H6 base spin systems of pyrimidines or the H1'-C1'-C2'-H2' spin systems of ribose sugars were acquired on the 13 C-labeled iron responsive element (IRE) RNA. FDM-processing of these 4D experiments recorded with only 8 complex points in the indirect dimensions showed superior spectral resolution than FT-processed spectra. Practical aspects of obtaining optimal FDM-processed spectra are discussed. The results here demonstrate that FDM-processing can be used to obtain high-resolution 4D spectra on a medium sized RNA in a fraction of the acquisition time normally required for high-resolution, high-dimensional spectra
A neutron spectrum unfolding computer code based on artificial neural networks
Ortiz-Rodríguez, J. M.; Reyes Alfaro, A.; Reyes Haro, A.; Cervantes Viramontes, J. M.; Vega-Carrillo, H. R.
2014-02-01
The Bonner Spheres Spectrometer consists of a thermal neutron sensor placed at the center of a number of moderating polyethylene spheres of different diameters. From the measured readings, information can be derived about the spectrum of the neutron field where measurements were made. Disadvantages of the Bonner system are the weight associated with each sphere and the need to sequentially irradiate the spheres, requiring long exposure periods. Provided a well-established response matrix and adequate irradiation conditions, the most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Intelligence, mainly Artificial Neural Networks, have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This code is called Neutron Spectrometry and Dosimetry with Artificial Neural networks unfolding code that was designed in a graphical interface. The core of the code is an embedded neural network architecture previously optimized using the robust design of artificial neural networks methodology. The main features of the code are: easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a 6LiI(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, for unfolding the neutron spectrum, only seven rate counts measured with seven Bonner spheres are required; simultaneously the code calculates 15 dosimetric quantities as well as the total flux for radiation protection purposes. This code generates a full report with all information of the unfolding in
Lawrence, Chris C.; Febbraro, Michael; Flaska, Marek; Pozzi, Sara A.; Becchetti, F. D.
2016-08-01
Verification of future warhead-dismantlement treaties will require detection of certain warhead attributes without the disclosure of sensitive design information, and this presents an unusual measurement challenge. Neutron spectroscopy—commonly eschewed as an ill-posed inverse problem—may hold special advantages for warhead verification by virtue of its insensitivity to certain neutron-source parameters like plutonium isotopics. In this article, we investigate the usefulness of unfolded neutron spectra obtained from organic-scintillator data for verifying a particular treaty-relevant warhead attribute: the presence of high-explosive and neutron-reflecting materials. Toward this end, several improvements on current unfolding capabilities are demonstrated: deuterated detectors are shown to have superior response-matrix condition to that of standard hydrogen-base scintintillators; a novel data-discretization scheme is proposed which removes important detector nonlinearities; and a technique is described for re-parameterizing the unfolding problem in order to constrain the parameter space of solutions sought, sidestepping the inverse problem altogether. These improvements are demonstrated with trial measurements and verified using accelerator-based time-of-flight calculation of reference spectra. Then, a demonstration is presented in which the elemental compositions of low-Z neutron-attenuating materials are estimated to within 10%. These techniques could have direct application in verifying the presence of high-explosive materials in a neutron-emitting test item, as well as other for treaty verification challenges.
Directory of Open Access Journals (Sweden)
Risako Kato
2018-03-01
Full Text Available General anesthetics decrease the frequency and density of spike firing. This effect makes it difficult to detect spike regularity. To overcome this problem, we developed a method utilizing the unfolding transformation which analyzes the energy level statistics in the random matrix theory. We regarded the energy axis as time axis of neuron spike and analyzed the time series of cortical neural firing in vivo. Unfolding transformation detected regularities of neural firing while changes in firing densities were associated with pentobarbital. We found that unfolding transformation enables us to compare firing regularity between awake and anesthetic conditions on a universal scale. Keywords: Unfolding transformation, Spike-timing, Regularity
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.)
Determination of neutron spectra using the programs GNSR and SPECTRIX
International Nuclear Information System (INIS)
Weyrauch, M.; Dietz, E.; Matzke, M.
2002-01-01
We describe the capabilities and the application of two computer programs, which have been developed in order to facilitate common tasks in neutron spectrometry: GNSR (calculation of response matrices) and SPECTRIX (unfolding). Gas-filled Neutron Spectrometer Response calculates response functions and response matrices of various gas-filled neutron detectors. It can be configured to accommodate the appropriate gas-fillings and supports a number of different neutron beam configurations with a possibility to input calculated or measured neutron beam spectra. The program includes graphical capabilities as well as a context-sensitive help system. SPECTRIX implements several unfolding algorithms as well as support algorithms for unfolding and includes graphics capabilities and context-sensitive help. We apply both programs to a specific example: calculation of the response matrix of a 3 He detector and unfolding of the neutron spectrum of a thick accelerator target using the calculated response matrix
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)
A neutron spectrum unfolding computer code based on artificial neural networks
International Nuclear Information System (INIS)
Ortiz-Rodríguez, J.M.; Reyes Alfaro, A.; Reyes Haro, A.; Cervantes Viramontes, J.M.; Vega-Carrillo, H.R.
2014-01-01
The Bonner Spheres Spectrometer consists of a thermal neutron sensor placed at the center of a number of moderating polyethylene spheres of different diameters. From the measured readings, information can be derived about the spectrum of the neutron field where measurements were made. Disadvantages of the Bonner system are the weight associated with each sphere and the need to sequentially irradiate the spheres, requiring long exposure periods. Provided a well-established response matrix and adequate irradiation conditions, the most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Intelligence, mainly Artificial Neural Networks, have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This code is called Neutron Spectrometry and Dosimetry with Artificial Neural networks unfolding code that was designed in a graphical interface. The core of the code is an embedded neural network architecture previously optimized using the robust design of artificial neural networks methodology. The main features of the code are: easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a 6 LiI(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, for unfolding the neutron spectrum, only seven rate counts measured with seven Bonner spheres are required; simultaneously the code calculates 15 dosimetric quantities as well as the total flux for radiation protection purposes. This code generates a full report with all information of the unfolding
Model based rib-cage unfolding for trauma CT
von Berg, Jens; Klinder, Tobias; Lorenz, Cristian
2018-03-01
A CT rib-cage unfolding method is proposed that does not require to determine rib centerlines but determines the visceral cavity surface by model base segmentation. Image intensities are sampled across this surface that is flattened using a model based 3D thin-plate-spline registration. An average rib centerline model projected onto this surface serves as a reference system for registration. The flattening registration is designed so that ribs similar to the centerline model are mapped onto parallel lines preserving their relative length. Ribs deviating from this model appear deviating from straight parallel ribs in the unfolded view, accordingly. As the mapping is continuous also the details in intercostal space and those adjacent to the ribs are rendered well. The most beneficial application area is Trauma CT where a fast detection of rib fractures is a crucial task. Specifically in trauma, automatic rib centerline detection may not be guaranteed due to fractures and dislocations. The application by visual assessment on the large public LIDC data base of lung CT proved general feasibility of this early work.
An Auto sequence Code to Integrate a Neutron Unfolding Code with thePC-MCA Accuspec
International Nuclear Information System (INIS)
Darsono
2000-01-01
In a neutron spectrometry using proton recoil method, the neutronunfolding code is needed to unfold the measured proton spectrum to become theneutron spectrum. The process of the unfolding neutron in the existingneutron spectrometry which was successfully installed last year was doneseparately. This manuscript reports that the auto sequence code to integratethe neutron unfolding code UNFSPEC.EXE with the software facility of thePC-MCA Accuspec has been made and run successfully so that the new neutronspectrometry become compact. The auto sequence code was written based on therules in application program facility of PC-MCA Accuspec and then it wascompiled using AC-EXE. Result of the test of the auto sequence code showedthat for binning width 20, 30, and 40 giving a little different spectrumshape. The binning width around 30 gives a better spectrum in mean of givingsmall error compared to the others. (author)
Eissa, Maya S.
2017-08-01
In this work, various sensitive and selective spectrophotometric methods were first introduced for the simultaneous determination of sofosbuvir and ledipasvir in their binary mixture without preliminary separation. Ledipasvir was determined simply by zero-order spectrophotometric method at its λmax = 333.0 nm in a linear range of 2.5-30.0 μg/ml without any interference of sofosbuvir even in low or high concentrations and with mean percentage recovery of 100.05 ± 0.632. Sofosbuvir can be quantitatively estimated by one of the following smart spectrophotometric methods based on ratio spectra developed for the resolution of the overlapped spectra of their binary mixture; ratio difference spectrophotometric method (RD) by computing the difference between the amplitudes of sofosbuvir ratio spectra at 228 nm and 270 nm, first derivative (DD1) of ratio spectra by measuring the sum of amplitude of trough and peak at 265 nm and 277 nm, respectively, ratio subtraction (RS) spectrophotometric method in which sofosbuvir can be successfully determined at its λmax = 261.0 nm and mean centering (MC) of ratio spectra by measuring the mean centering values at 270 nm. All of the above mentioned spectrophotometric methods can estimate sofosbuvir in a linear range of 7.5-90.0 μg/ml with mean percentage recoveries of 100.57 ± 0.810, 99.92 ± 0.759, 99.51 ± 0.475 and 100.75 ± 0.672, respectively. These methods were successfully applied to the analysis of their combined dosage form and bulk powder. The adopted methods were also validated as per ICH guidelines and statistically compared to an in-house HPLC method.
Directory of Open Access Journals (Sweden)
Maha M. Abdelrahman
2016-09-01
Full Text Available Two sensitive, selective and precise stability indicating methods for the determination of isopropamide iodide (ISO, trifluoperazine hydrochloride (TPZ and trifluoperazine oxidative degradate (DEG were developed and validated. Method A is a successive derivative ratio spectrophotometric one, which depends on the successive derivative of ratio spectra in two steps using 0.1 N HCl as a solvent and measuring TPZ at 250.4 and 257.2 nm, ISO at 223 and 228 nm and DEG at 210.6, 213 and 270.2 nm. Method B is mean centering of ratio spectra which depends on using the mean centered ratio spectra in two successive steps and measuring the mean centered values of the second ratio spectra at 322, 355 and 339 nm for TPZ, ISO and DEG, respectively. Factors affecting the developed methods were studied and optimized, moreover, they have been validated as per ICH guidelines and the results demonstrated that the suggested methods are reliable, reproducible and suitable for routine use with short analysis time. Statistical analysis of the two developed methods with the reported one using F- and Student’s t-test showed no significant difference regarding accuracy and precision.
Hemdan, A.
2016-07-01
Three simple, selective, and accurate spectrophotometric methods have been developed and then validated for the analysis of Benazepril (BENZ) and Amlodipine (AML) in bulk powder and pharmaceutical dosage form. The first method is the absorption factor (AF) for zero order and amplitude factor (P-F) for first order spectrum, where both BENZ and AML can be measured from their resolved zero order spectra at 238 nm or from their first order spectra at 253 nm. The second method is the constant multiplication coupled with constant subtraction (CM-CS) for zero order and successive derivative subtraction-constant multiplication (SDS-CM) for first order spectrum, where both BENZ and AML can be measured from their resolved zero order spectra at 240 nm and 238 nm, respectively, or from their first order spectra at 214 nm and 253 nm for Benazepril and Amlodipine respectively. The third method is the novel constant multiplication coupled with derivative zero crossing (CM-DZC) which is a stability indicating assay method for determination of Benazepril and Amlodipine in presence of the main degradation product of Benazepril which is Benazeprilate (BENZT). The three methods were validated as per the ICH guidelines and the standard curves were found to be linear in the range of 5-60 μg/mL for Benazepril and 5-30 for Amlodipine, with well accepted mean correlation coefficient for each analyte. The intra-day and inter-day precision and accuracy results were well within the acceptable limits.
UNFOLDINGS OF THE CYLINDRICA L SURFACES USED IN THE INDUSTRIAL INSTALLATIONS
Directory of Open Access Journals (Sweden)
VASILE GHEORGHITA
2013-02-01
Full Text Available The connections in the construction of the various industrial installations: pipes, boilers, joints elements and fittings have a cylindrical configuration, or similar cylindrical shape. The execution and their installation require knowledge of the unfolding and intersection curves, which compose them. The graphical solving of the problems of tech nical representation has enabled the formation of abstract geometric of the pieces forms and the ability to see into space. The paper proposes to establish the unfolding of a connection, used in the industrial equipments, by the classical method of the des criptive geometry and mathematics, using appropriate software
Thermal unfolding of barstar and the properties of interfacial water around the unfolded forms
Energy Technology Data Exchange (ETDEWEB)
Pal, Somedatta; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302 (India)
2013-12-21
Identification of the intermediates along the folding-unfolding pathways and probing their interactions with surrounding solvent are two important but relatively unexplored issues in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to study the thermal unfolding of barstar in aqueous solution from its folded native form at two different temperatures (400 K and 450 K). The calculations at 400 K reveal partial unfolding of two α-helices (helix-1 and helix-2) and their interconnecting loop. At 450 K, on the other hand, the entire protein attains an expanded flexible conformation due to disruption of a large fraction of tertiary contacts and breaking of almost all the secondary structures. These two disordered structures obtained at such high temperatures are then studied around room temperature to probe their influence on the properties of surrounding solvent. It is found that though the unfolding of the protein in general leads to increasingly hydrated interface, but new structural motifs with locally dehydrated interface may also form during the structural transition. Additionally, independent of the conformational state of the protein, its influence on surrounding solvent has been found to be restricted to the first hydration layer.
X-ray absorption spectra and emission spectra of plasmas
International Nuclear Information System (INIS)
Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming
2002-01-01
The author reports a theoretical method to calculate the resolved absorption spectra and emission spectra (optically thin) of hot dense plasmas. Due to its fully relativistic treatment incorporated with the quantum defect theory, it calculates the absorption spectra and emission spectra for single element or multi-element plasmas with little computational efforts. The calculated absorption spectra of LTE gold plasmas agree well with the experimental ones. It also calculates the optical thin emission spectra of LTE gold plasmas, which is helpful to diagnose the plasmas of relevant ICF plasmas. It can also provide the relevant parameters such as population density of various ionic stages, precise radiative properties for ICF studies
Improvement of the detector resolution in X-ray spectrometry by using the maximum entropy method
International Nuclear Information System (INIS)
Fernández, Jorge E.; Scot, Viviana; Giulio, Eugenio Di; Sabbatucci, Lorenzo
2015-01-01
In every X-ray spectroscopy measurement the influence of the detection system causes loss of information. Different mechanisms contribute to form the so-called detector response function (DRF): the detector efficiency, the escape of photons as a consequence of photoelectric or scattering interactions, the spectrum smearing due to the energy resolution, and, in solid states detectors (SSD), the charge collection artifacts. To recover the original spectrum, it is necessary to remove the detector influence by solving the so-called inverse problem. The maximum entropy unfolding technique solves this problem by imposing a set of constraints, taking advantage of the known a priori information and preserving the positive-defined character of the X-ray spectrum. This method has been included in the tool UMESTRAT (Unfolding Maximum Entropy STRATegy), which adopts a semi-automatic strategy to solve the unfolding problem based on a suitable combination of the codes MAXED and GRAVEL, developed at PTB. In the past UMESTRAT proved the capability to resolve characteristic peaks which were revealed as overlapped by a Si SSD, giving good qualitative results. In order to obtain quantitative results, UMESTRAT has been modified to include the additional constraint of the total number of photons of the spectrum, which can be easily determined by inverting the diagonal efficiency matrix. The features of the improved code are illustrated with some examples of unfolding from three commonly used SSD like Si, Ge, and CdTe. The quantitative unfolding can be considered as a software improvement of the detector resolution. - Highlights: • Radiation detection introduces distortions in X- and Gamma-ray spectrum measurements. • UMESTRAT is a graphical tool to unfold X- and Gamma-ray spectra. • UMESTRAT uses the maximum entropy method. • UMESTRAT’s new version produces unfolded spectra with quantitative meaning. • UMESTRAT is a software tool to improve the detector resolution.
Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.
2017-01-01
The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087
Kim, Dongyoung; Yang, Jun-Ho; Choi, Soojin; Yoh, Jack J
2018-01-01
Environments affect mineral surfaces, and the surface contamination or alteration can provide potential information to understanding their regional environments. However, when investigating mineral surfaces, mineral and environmental elements appear mixed in data. This makes it difficult to determine their atomic compositions independently. In this research, we developed four analytical methods to distinguish mineral and environmental elements into positive and negative spectra based on depth profiling data using laser-induced breakdown spectroscopy (LIBS). The principle of the methods is to utilize how intensity varied with depth for creating a new spectrum. The methods were applied to five mineral samples exposed to four environmental conditions including seawater, crude oil, sulfuric acid, and air as control. The proposed methods are then validated by applying the resultant spectra to principal component analysis and data were classified by the environmental conditions and atomic compositions of mineral. By applying the methods, the atomic information of minerals and environmental conditions were successfully inferred in the resultant spectrum.
International Nuclear Information System (INIS)
Solomonik, V.G.; Marochko, O.Yu.
2000-01-01
Structure and vibrational spectra of MHal 3 molecules (M = Sc, Y, La, Lu; Hal = F, Cl, Br, I) are studied by the CISD+Q method. It is ascertained that equilibrium configuration of nuclei in all the molecules, except LaF 3 , is plane (D 3h symmetry), while that of LaF 3 molecule - pyramidal (C 3c symmetry). Results of the calculations are compared with previously published experimental data. Band reference in IR spectra of ScBr 3 , YF 3 and YCl 3 molecules has been corrected [ru
Trubert, M.; Salama, M.
1979-01-01
Unlike an earlier shock spectra approach, generalization permits an accurate elastic interaction between the spacecraft and launch vehicle to obtain accurate bounds on the spacecraft response and structural loads. In addition, the modal response from a previous launch vehicle transient analysis with or without a dummy spacecraft - is exploited to define a modal impulse as a simple idealization of the actual forcing function. The idealized modal forcing function is then used to derive explicit expressions for an estimate of the bound on the spacecraft structural response and forces. Greater accuracy is achieved with the present method over the earlier shock spectra, while saving much computational effort over the transient analysis.
Energy Technology Data Exchange (ETDEWEB)
Delattre, P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1961-07-01
We propose to examine all the methods by which fast neutron spectra can be determined using the response of threshold detectors (activation or fission chamber detectors). Most of these methods have been proposed and often even used by various authors of which a list will be found in the bibliography. The aim of the present report is thus not to present original work but rather to gather into a single article and to present in a rational form a whole series of methods which have already been described in articles scattered throughout the specialised literature. Up to the present, each author has in general studied one or two methods and no comparative study of all the possible methods seems to have been made. The most comprehensive study on this topic is that of P.M. UTHE from whose article much has been borrowed. We have tried here to develop a useful tool which should facilitate the systematic experimental study leading to the recognition of the respective merits of the methods proposed. (author) [French] On se propose d'examiner l'ensemble des methodes permettant de determiner les spectres de neutrons rapides a partir des reponses de detecteurs a seuil (detecteurs par activation ou chambre a fission). La plupart de ces methodes ont deja ete proposees, et souvent meme utilisees, par differents auteurs dont on trouvera la liste en bibliographie. Le but du present rapport n'est donc pas de faire oeuvre originale mais plutot de rassembler dans un meme document et de presenter de maniere homogene toute une serie de methodes qui ont deja fait l'objet d'articles disperses dans la litterature specialisee. Jusqu'a present, chaque auteur s'est en general limite a l'etude experimentale d'une ou deux methodes et aucune etude comparative de l'ensemble des methodes possibles ne semble avoir ete faite. Le rapport le plus complet a ce sujet est celui de P.M. UTHE auquel de larges emprunts ont ete faits. On s'est efforce ici d'elaborer un outil de travail commode qui devrait
Noda, Isao
2018-05-01
Two-trace two-dimensional (2T2D) correlation spectroscopy, where a pair of spectra are compared as 2D maps by a form of cross correlation analysis, is introduced. In 2T2D, spectral intensity changes of bands arising from the same origin, which cannot change independently of each other, are synchronized. Meanwhile, those arising from different sources may and often do change asynchronously. By taking advantage of this property, one can distinguish and classify a number of contributing bands present in the original pair of spectra in a systematic manner. Highly overlapped neighboring bands originating from different sources can also be identified by the presence of asynchronous cross peaks, thus enhancing the apparent spectral resolution. Computational procedure to obtain 2T2D correlation spectra and their interpretation method, as well as an illustrative description of the basic concept in the vector phase space, are provided. 2T2D spectra may also be viewed as individual building blocks of the generalized 2D correlation spectra derived from a series of more than two spectral data. Some promising application potentials of 2T2D correlation and integration with established advanced 2D correlation techniques are discussed.
Lee, H.; Fridlind, A. M.; Ackerman, A. S.; Kollias, P.
2017-12-01
Cloud radar Doppler spectra provide rich information for evaluating the fidelity of particle size distributions from cloud models. The intrinsic simplifications of bulk microphysics schemes generally preclude the generation of plausible Doppler spectra, unlike bin microphysics schemes, which develop particle size distributions more organically at substantial computational expense. However, bin microphysics schemes face the difficulty of numerical diffusion leading to overly rapid large drop formation, particularly while solving the stochastic collection equation (SCE). Because such numerical diffusion can cause an even greater overestimation of radar reflectivity, an accurate method for solving the SCE is essential for bin microphysics schemes to accurately simulate Doppler spectra. While several methods have been proposed to solve the SCE, here we examine those of Berry and Reinhardt (1974, BR74), Jacobson et al. (1994, J94), and Bott (2000, B00). Using a simple box model to simulate drop size distribution evolution during precipitation formation with a realistic kernel, it is shown that each method yields a converged solution as the resolution of the drop size grid increases. However, the BR74 and B00 methods yield nearly identical size distributions in time, whereas the J94 method produces consistently larger drops throughout the simulation. In contrast to an earlier study, the performance of the B00 method is found to be satisfactory; it converges at relatively low resolution and long time steps, and its computational efficiency is the best among the three methods considered here. Finally, a series of idealized stratocumulus large-eddy simulations are performed using the J94 and B00 methods. The reflectivity size distributions and Doppler spectra obtained from the different SCE solution methods are presented and compared with observations.
Characteristics of SiC neutron sensor spectrum unfolding process based on Bayesian inference
Energy Technology Data Exchange (ETDEWEB)
Cetnar, Jerzy; Krolikowski, Igor [Faculty of Energy and Fuels AGH - University of Science and Technology, Al. Mickiewicza 30, 30-059 Krakow (Poland); Ottaviani, L. [IM2NP, UMR CNRS 7334, Aix-Marseille University, Case 231 -13397 Marseille Cedex 20 (France); Lyoussi, A. [CEA, DEN, DER, Instrumentation Sensors and Dosimetry Laboratory, Cadarache, F-13108 St-Paul-Lez-Durance (France)
2015-07-01
This paper deals with SiC detector signal interpretation in neutron radiation measurements in mixed neutron gamma radiation fields, which is called the detector inverse problem or the spectrum unfolding, and it aims in finding a representation of the primary radiation, based on the measured detector signals. In our novel methodology we resort to Bayesian inference approach. In the developed procedure the resultant spectra is unfolded form detector channels reading, where the estimated neutron fluence in a group structure is obtained with its statistical characteristic comprising of standard deviation and correlation matrix. In the paper we present results of unfolding process for case of D-T neutron source in neutron moderating environment. Discussions of statistical properties of obtained results are presented as well as of the physical meaning of obtained correlation matrix of estimated group fluence. The presented works has been carried out within the I-SMART project, which is part of the KIC InnoEnergy R and D program. (authors)
Solvent Effects on Protein Folding/Unfolding
García, A. E.; Hillson, N.; Onuchic, J. N.
Pressure effects on the hydrophobic potential of mean force led Hummer et al. to postulate a model for pressure denaturation of proteins in which denaturation occurs by means of water penetration into the protein interior, rather than by exposing the protein hydrophobic core to the solvent --- commonly used to describe temperature denaturation. We study the effects of pressure in protein folding/unfolding kinetics in an off-lattice minimalist model of a protein in which pressure effects have been incorporated by means of the pair-wise potential of mean force of hydrophobic groups in water. We show that pressure slows down the kinetics of folding by decreasing the reconfigurational diffusion coefficient and moves the location of the folding transition state.
Kinetics of protein unfolding at interfaces
International Nuclear Information System (INIS)
Yano, Yohko F
2012-01-01
The conformation of protein molecules is determined by a balance of various forces, including van der Waals attraction, electrostatic interaction, hydrogen bonding, and conformational entropy. When protein molecules encounter an interface, they are often adsorbed on the interface. The conformation of an adsorbed protein molecule strongly depends on the interaction between the protein and the interface. Recent time-resolved investigations have revealed that protein conformation changes during the adsorption process due to the protein-protein interaction increasing with increasing interface coverage. External conditions also affect the protein conformation. This review considers recent dynamic observations of protein adsorption at various interfaces and their implications for the kinetics of protein unfolding at interfaces. (topical review)
Unfolding in particle physics: A window on solving inverse problems
International Nuclear Information System (INIS)
Spano, F.
2013-01-01
Unfolding is the ensemble of techniques aimed at resolving inverse, ill-posed problems. A pedagogical introduction to the origin and main problems related to unfolding is presented and used as the the stepping stone towards the illustration of some of the most common techniques that are currently used in particle physics experiments. (authors)
An accurate method for computer-generating tungsten anode x-ray spectra from 30 to 140 kV.
Boone, J M; Seibert, J A
1997-11-01
A tungsten anode spectral model using interpolating polynomials (TASMIP) was used to compute x-ray spectra at 1 keV intervals over the range from 30 kV to 140 kV. The TASMIP is not semi-empirical and uses no physical assumptions regarding x-ray production, but rather interpolates measured constant potential x-ray spectra published by Fewell et al. [Handbook of Computed Tomography X-ray Spectra (U.S. Government Printing Office, Washington, D.C., 1981)]. X-ray output measurements (mR/mAs measured at 1 m) were made on a calibrated constant potential generator in our laboratory from 50 kV to 124 kV, and with 0-5 mm added aluminum filtration. The Fewell spectra were slightly modified (numerically hardened) and normalized based on the attenuation and output characteristics of a constant potential generator and metal-insert x-ray tube in our laboratory. Then, using the modified Fewell spectra of different kVs, the photon fluence phi at each 1 keV energy bin (E) over energies from 10 keV to 140 keV was characterized using polynomial functions of the form phi (E) = a0[E] + a1[E] kV + a2[E] kV2 + ... + a(n)[E] kVn. A total of 131 polynomial functions were used to calculate accurate x-ray spectra, each function requiring between two and four terms. The resulting TASMIP algorithm produced x-ray spectra that match both the quality and quantity characteristics of the x-ray system in our laboratory. For photon fluences above 10% of the peak fluence in the spectrum, the average percent difference (and standard deviation) between the modified Fewell spectra and the TASMIP photon fluence was -1.43% (3.8%) for the 50 kV spectrum, -0.89% (1.37%) for the 70 kV spectrum, and for the 80, 90, 100, 110, 120, 130 and 140 kV spectra, the mean differences between spectra were all less than 0.20% and the standard deviations were less than approximately 1.1%. The model was also extended to include the effects of generator-induced kV ripple. Finally, the x-ray photon fluence in the units of
Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.
2018-04-01
A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.
Yang, Yue; Gao, Hongwei
2012-04-01
Serotonin (5-hydroxytryptamine, 5-HT) is a monoamine neurotransmitter which plays an important role in treating acute or clinical stress. The comparative performance of different density functional theory (DFT) methods at various basis sets in predicting the molecular structure and vibration spectra of serotonin was reported. The calculation results of different methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP with various basis sets including LANL2DZ, SDD, LANL2MB, 6-31G, 6-311++G and 6-311+G* were compared with the experimental data. It is remarkable that the SVWN/6-311++G and SVWN/6-311+G* levels afford the best quality to predict the structure of serotonin. The results also indicate that PBEPBE/LANL2DZ level show better performance in the vibration spectra prediction of serotonin than other DFT methods.
Li, Jiahuang; Chen, Yuan; Yang, Jie; Hua, Zichun
2015-05-01
The Schistosoma juponicum 26 kDa glutathione S-transferase (sj26GST) consists of the N-terminal domain (N-domain), containing three alpha-helices (named H1-H3) and four anti-parallel beta-strands (S1-S4), and the C-terminal domain (C-domain), comprising five alpha-helices (named H4-H8). In present work, molecular dynamics simulations and fluorescence spectroscopic were used to gain insights into the unfolding process of sj26GST. The molecular dynamics simulations on sj26GST subunit both in water and in 8 M urea were carried out at 300 K, 400 K and 500 K, respectively. Spectroscopic measurements were employed to monitor structural changes. Molecular dynamics simulations of sj26GST subunit induced by urea and temperature showed that the initial unfolding step of sj26GST both in water and urea occurred on N-domain, involving the disruption of helices H2, H3 and strands S3 and S4, whereas H6 was the last region exposed to solution and was the last helix to unfold. Moreover, simulations analyses combining with fluorescence and circular dichroism spectra indicated that N-domain could not fold independent, suggesting that correct folding of N-domain depended on its interactions with C-domain. We further proposed that the folding of GSTs could begin with the hydrophobic collapse of C-domain whose H4, H5, H6 and H7 could move close to each other and form a hydrophobic core, especially H6 wrapped in the hydrophobic center and beginning spontaneous formation of the helix. S3, S4, H3, and H2 could form in the wake of the interaction between C-domain and N-domain. The paper can offer insights into the molecular mechanism of GSTs unfolding. © 2014 Wiley Periodicals, Inc.
International Nuclear Information System (INIS)
Beddard, G S; Brockwell, D J
2010-01-01
A statistical calculation is described with which the saw-tooth-like unfolding patterns of concatenated heteropolymeric proteins can be used to estimate the forced unfolding parameters of a previously uncharacterized protein. The chance of observing the various sequences of unfolding events, such as ABAABBB or BBAAABB etc, for two proteins of types A and B is calculated using proteins with various ratios of A and B and at different values of effective unfolding rate constants. If the experimental rate constant for forced unfolding, k 0 , and distance to the transition state x u are known for one protein, then the calculation allows an estimation of values for the other. The predictions are compared with Monte Carlo simulations and experimental data. (communication)
International Nuclear Information System (INIS)
Tiziani, Stefano; Lodi, Alessia; Ludwig, Christian; Parsons, Helen M.; Viant, Mark R.
2008-01-01
Two dimensional (2D) homonuclear 1 H J-resolved (JRES) nuclear magnetic resonance spectroscopy is increasingly used in metabolomics. This approach visualises metabolite chemical shifts and scalar couplings along different spectral dimensions, thereby increasing peak dispersion and facilitating spectral assignments and accurate quantification. Here, we optimise the processing of 2D JRES spectra by evaluating different window functions, a traditional sine-bell (SINE) and a combined sine-bell-exponential (SEM) function. Furthermore, we evaluate different projection methods for generating 1D projected spectra (pJRES). Spectra were recorded from three disparate types of biological samples and evaluated in terms of sensitivity, reproducibility and resolution. Overall, the SEM window function yielded considerably higher sensitivity and comparable spectral reproducibility and resolution compared to SINE, for both 1D pJRES and 2D JRES datasets. Furthermore, for pJRES spectra, the highest spectral quality was obtained using SEM combined with skyline projection. These improvements lend further support to utilising 2D J-resolved spectroscopy in metabolomics
Osmolyte Effects on the Unfolding Pathway of β-Lactoglobulin
International Nuclear Information System (INIS)
Meng Wei; Pan Hai; Qin Meng; Cao Yi; Wang Wei
2013-01-01
There are large amounts of osmolytes inside cells, which impact many physiological processes by complicated mechanisms. The osmolyte effects on the stability and folding of proteins have been studied in detail using simple two-state folding proteins. However, many important functional proteins fold in complex pathways involving various intermediates. Little is known about the osmolyte effects on the folding and unfolding of these proteins. It is noted that β-lactoglobulin (BLG) is an example of such proteins, whose unfolding involves an obvious intermediate state. Using equilibrium chemical denaturation and stopped-flow kinetics, we investigate the unfolding of BLG in the presence of different osmolytes, e.g., glycerol, ethylene glycol (EG) and poly(ethylene glycol)400 (PEG400). It is found that all these osmolytes can stabilize the unfolding intermediate by modulating the relative unfolding kinetics of the native and the intermediate states. The stabilization effects are similar for EG and PEG400 but distinct for glycerol. Since the unfolding intermediates of many proteins are directly related to protein misfolding diseases, evaluation of the osmolyte effects for the unfolding of these proteins in vitro should be beneficial for the understanding of the occurrence of the related diseases in vivo
Li, Na; Li, Xiu-Ying; Zou, Zhe-Xiang; Lin, Li-Rong; Li, Yao-Qun
2011-07-07
In the present work, a baseline-correction method based on peak-to-derivative baseline measurement was proposed for the elimination of complex matrix interference that was mainly caused by unknown components and/or background in the analysis of derivative spectra. This novel method was applicable particularly when the matrix interfering components showed a broad spectral band, which was common in practical analysis. The derivative baseline was established by connecting two crossing points of the spectral curves obtained with a standard addition method (SAM). The applicability and reliability of the proposed method was demonstrated through both theoretical simulation and practical application. Firstly, Gaussian bands were used to simulate 'interfering' and 'analyte' bands to investigate the effect of different parameters of interfering band on the derivative baseline. This simulation analysis verified that the accuracy of the proposed method was remarkably better than other conventional methods such as peak-to-zero, tangent, and peak-to-peak measurements. Then the above proposed baseline-correction method was applied to the determination of benzo(a)pyrene (BaP) in vegetable oil samples by second-derivative synchronous fluorescence spectroscopy. The satisfactory results were obtained by using this new method to analyze a certified reference material (coconut oil, BCR(®)-458) with a relative error of -3.2% from the certified BaP concentration. Potentially, the proposed method can be applied to various types of derivative spectra in different fields such as UV-visible absorption spectroscopy, fluorescence spectroscopy and infrared spectroscopy.
Directory of Open Access Journals (Sweden)
Abdelaleem Eglal A
2012-04-01
Full Text Available Abstract Background Metronidazole (MET and Diloxanide Furoate (DF, act as antiprotozoal drugs, in their ternary mixtures with Mebeverine HCl (MEH, an effective antispasmodic drug. This work concerns with the development and validation of two simple, specific and cost effective methods mainly for simultaneous determination of the proposed ternary mixture. In addition, the developed multivariate calibration model has been updated to determine Metronidazole benzoate (METB in its binary mixture with DF in Dimetrol® suspension. Results Method (I is the mean centering of ratio spectra spectrophotometric method (MCR that depends on using the mean centered ratio spectra in two successive steps that eliminates the derivative steps and therefore the signal to noise ratio is enhanced. The developed MCR method has been successfully applied for determination of MET, DF and MEH in different laboratory prepared mixtures and in tablets. Method (II is the partial least square (PLS multivariate calibration method that has been optimized for determination of MET, DF and MEH in Dimetrol ® tablets and by updating the developed model, it has been successfully used for prediction of binary mixtures of DF and Metronidazole Benzoate ester (METB in Dimetrol ® suspension with good accuracy and precision without reconstruction of the calibration set. Conclusion The developed methods have been validated; accuracy, precision and specificity were found to be within the acceptable limits. Moreover results obtained by the suggested methods showed no significant difference when compared with those obtained by reported methods. Graphical Abstract
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.
Folding and unfolding phylogenetic trees and networks.
Huber, Katharina T; Moulton, Vincent; Steel, Mike; Wu, Taoyang
2016-12-01
Phylogenetic networks are rooted, labelled directed acyclic graphswhich are commonly used to represent reticulate evolution. There is a close relationship between phylogenetic networks and multi-labelled trees (MUL-trees). Indeed, any phylogenetic network N can be "unfolded" to obtain a MUL-tree U(N) and, conversely, a MUL-tree T can in certain circumstances be "folded" to obtain aphylogenetic network F(T) that exhibits T. In this paper, we study properties of the operations U and F in more detail. In particular, we introduce the class of stable networks, phylogenetic networks N for which F(U(N)) is isomorphic to N, characterise such networks, and show that they are related to the well-known class of tree-sibling networks. We also explore how the concept of displaying a tree in a network N can be related to displaying the tree in the MUL-tree U(N). To do this, we develop aphylogenetic analogue of graph fibrations. This allows us to view U(N) as the analogue of the universal cover of a digraph, and to establish a close connection between displaying trees in U(N) and reconciling phylogenetic trees with networks.
Unfolding Visual Lexical Decision in Time
Barca, Laura; Pezzulo, Giovanni
2012-01-01
Visual lexical decision is a classical paradigm in psycholinguistics, and numerous studies have assessed the so-called “lexicality effect" (i.e., better performance with lexical than non-lexical stimuli). Far less is known about the dynamics of choice, because many studies measured overall reaction times, which are not informative about underlying processes. To unfold visual lexical decision in (over) time, we measured participants' hand movements toward one of two item alternatives by recording the streaming x,y coordinates of the computer mouse. Participants categorized four kinds of stimuli as “lexical" or “non-lexical:" high and low frequency words, pseudowords, and letter strings. Spatial attraction toward the opposite category was present for low frequency words and pseudowords. Increasing the ambiguity of the stimuli led to greater movement complexity and trajectory attraction to competitors, whereas no such effect was present for high frequency words and letter strings. Results fit well with dynamic models of perceptual decision-making, which describe the process as a competition between alternatives guided by the continuous accumulation of evidence. More broadly, our results point to a key role of statistical decision theory in studying linguistic processing in terms of dynamic and non-modular mechanisms. PMID:22563419
The identification of unfolding facial expressions.
Fiorentini, Chiara; Schmidt, Susanna; Viviani, Paolo
2012-01-01
We asked whether the identification of emotional facial expressions (FEs) involves the simultaneous perception of the facial configuration or the detection of emotion-specific diagnostic cues. We recorded at high speed (500 frames s-1) the unfolding of the FE in five actors, each expressing six emotions (anger, surprise, happiness, disgust, fear, sadness). Recordings were coded every 10 frames (20 ms of real time) with the Facial Action Coding System (FACS, Ekman et al 2002, Salt Lake City, UT: Research Nexus eBook) to identify the facial actions contributing to each expression, and their intensity changes over time. Recordings were shown in slow motion (1/20 of recording speed) to one hundred observers in a forced-choice identification task. Participants were asked to identify the emotion during the presentation as soon as they felt confident to do so. Responses were recorded along with the associated response times (RTs). The RT probability density functions for both correct and incorrect responses were correlated with the facial activity during the presentation. There were systematic correlations between facial activities, response probabilities, and RT peaks, and significant differences in RT distributions for correct and incorrect answers. The results show that a reliable response is possible long before the full FE configuration is reached. This suggests that identification is reached by integrating in time individual diagnostic facial actions, and does not require perceiving the full apex configuration.
Martikainen, Julia; Penttilä, Antti; Gritsevich, Maria; Muinonen, Karri
2017-10-01
Asteroids have remained mostly the same for the past 4.5 billion years, and provide us information on the origin, evolution and current state of the Solar System. Asteroids and meteorites can be linked by matching their respective reflectance spectra. This is difficult, because spectral features depend strongly on the surface properties, and meteorite surfaces are free of regolith dust present in asteroids. Furthermore, asteroid surfaces experience space weathering which affects their spectral features.We present a novel simulation framework for assessing the spectral properties of meteorites and asteroids and matching their reflectance spectra. The simulations are carried out by utilizing a light-scattering code that takes inhomogeneous waves into account and simulates light scattering by Gaussian-random-sphere particles large compared to the wavelength of the incident light. The code uses incoherent input and computes phase matrices by utilizing incoherent scattering matrices. Reflectance spectra are modeled by combining olivine, pyroxene, and iron, the most common materials that dominate the spectral features of asteroids and meteorites. Space weathering is taken into account by adding nanoiron into the modeled asteroid spectrum. The complex refractive indices needed for the simulations are obtained from existing databases, or derived using an optimization that utilizes our ray-optics code and the measured spectrum of the material.We demonstrate our approach by applying it to the reflectance spectrum of (4) Vesta and the reflectance spectrum of the Johnstown meteorite measured with the University of Helsinki integrating-sphere UV-Vis-NIR spectrometer.Acknowledgments. The research is funded by the ERC Advanced Grant No. 320773 (SAEMPL).
Skyshine spectra of gamma rays
International Nuclear Information System (INIS)
Swarup, Janardan
1980-01-01
A study of the spectra of gamma photons back-scattered in vertical direction by infinite air above ground (skyshine) is presented. The source for these measurements is a 650 Ci Cobalt-60 point-source and the skyshine spectra are reported for distances from 150 m to 325 m from the source, measured with a 5 cm x 5 cm NaI(Tl) detector collimated with collimators of 12 mm and 20 mm diameter and 5 cm length. These continuous spectra are unfolded with Gold's iterative technique. The photon-spectra so obtained have a distinct line at 72 keV due to multiply-scattered photons. This is an energy where photoelectric and Compton cross-sections for multiply-scattered photons balance each other. The intensity of the line(I) decreases exponentially with distance (d) from the source obeying a relation of the type I = Isub(o)esup(-μd) where μ is called as ''Multiply-Scatter Coefficient'', a constant of the medium which is air in these measurements. This relationship is explained in terms of a halo around the source comprising of multiply-scattered gamma photons, Isub(0) being the intensity of these scattered photons at the location of cobalt-source. A fraction called as ''Back-scattered Fraction'', the ratio of Isub(0) to the number of original photons from the cobalt-source entering the infinite air, is also calculated. It is shown that with a properly calibrated detector system, this fraction can be used to determine the strength of a large gamma source, viz. a nuclear explosion in air, and for mineral prospecting. These conclusions are general and can be applied to any other infinite medium. Some forward-scatter (transmission) spectra of cobalt-60 source through 10 cm of Pb and 2.5 cm of Al are also reported. (auth.)
International Nuclear Information System (INIS)
Gagunashvili, N.D.
1993-01-01
A new procedure for unfolding the true distribution from experimental data distorted by a detector is proposed. For the given detector a result can be found by the least squares method, hence, without bias and involving minimal statistical errors. Stability of the result is achieved at the expense of its information content and/or using additional information on the shape of the distributions to be measured. The method may be applied for detectors with linear or nonlinear distortions. 8 refs.; 5 figs
Complete all-atom hydrodynamics of protein unfolding in uniform flow
International Nuclear Information System (INIS)
Wang, Guan M; Sandberg, William C
2010-01-01
The unfolding dynamics of a protein, ubiquitin, pinned in several uniform flows, was studied at low and high flow rates in an all-atom style through a non-equilibrium molecular dynamics approach with explicit water molecules included. Atomic hydrodynamic force components on individual amino acids, as a function of time, due to the collisional interactions with the flowing water molecules were calculated explicitly. The protein conformational change in response to those time-varying forces was computed completely at the high flow rate up to nanosecond until the fully stretched state was reached. The end-to-end length of the single ubiquitin protein molecule at high flow rate is smoothly increasing. The step-like jumps between metastable states that describe the μm ms -1 scale force pulling experiments conducted on polyubiquitins at low flow rates, are not seen at the high flow speeds necessary to computationally probe the ns nm -1 scale regime. No unfolding was observed in the low flow rate atomic computations at nanosecond scale while partial and complete unfolding was observed in the coarse-grained low flow rate computations at microsecond scale. Examination of the all-atom computation of the time variation of the hydrodynamic forces on, and the velocity components of, the protein molecule unveiled to some extent the details of the complexity of the hydrodynamic friction variation in the nm ns -1 regime of high rate flow-driven protein unfolding. This demonstrates quantitatively that all-atom computations are more suitable than the Langevin equation or Brownian dynamics methods for probing the interaction dynamics and resulting conformational dynamics of protein unfolding in strong flows on nm ns -1 time/length scales while the reverse is true for investigation of slow, diffusively driven systems.
International Nuclear Information System (INIS)
Nigg, D.W.; Wemple, C.A.; Hartwell, J.K.; Harker, Y.D.; Venhuizen, J.R.; Risler, R.
1997-12-01
A closed-form direct method for unfolding neutron spectra from foil activation data is presented. The method is applied to measurements of the free-field neutron spectrum produced by the proton-cyclotron-based fast-neutron radiotherapy facility at the University of Washington (UW) School of Medicine. The results compare favorably with theoretical expectations based on an a-priori calculational model of the target and neutron beamline configuration of the UW facility
Qualitative and quantitative validation of the SINBAD code on complex HPGe gamma-ray spectra
Energy Technology Data Exchange (ETDEWEB)
Rohee, E.; Coulon, R.; Normand, S.; Carrel, F. [CEA, LIST, Laboratoire Capteurs et Architectures electroniques, F-91191 Gif-sur-Yvette, (France); Dautremer, T.; Barat, E.; Montagu, T. [CEA, LIST, Laboratoire Modelisation, Simulation et Systemes, F-91191 Gif-sur-Yvette, (France); Jammes, C. [CEA/DEN/SPEx/LDCI, Centre de Cadarache, F-13109 Saint-Paul-lez-Durance, (France)
2015-07-01
Radionuclides identification and quantification is a serious concern for many applications as safety or security of nuclear power plant or fuel cycle facility, CBRN risk identification, environmental radioprotection and waste measurements. High resolution gamma-ray spectrometry based on HPGe detectors is a performing solution for all these topics. During last decades, a great number of software has been developed to improve gamma spectra analysis. However, some difficulties remain in the analysis when photoelectric peaks are folded together with a high ratio between theirs amplitudes, when the Compton background is much larger compared to the signal of a single peak and when spectra are composed of a great number of peaks. This study deals with the comparison between conventional methods in radionuclides identification and quantification and the code called SINBAD ('Spectrometrie par Inference Non parametrique Bayesienne Deconvolutive'). For many years, SINBAD has been developed by CEA LIST for unfolding complex spectra from HPGe detectors. Contrary to conventional methods using fitting procedures, SINBAD uses a probabilistic approach with Bayesian inference to describe spectrum data. This conventional fitting method founded for example in Genie 2000 is compared with the nonparametric SINBAD approach regarding some key figures of merit as the peak centroid evaluation (identification) and peak surface evaluation (quantification). Unfriendly cases are studied for nuclides detection with closed gamma-rays energies and high photoelectric peak intensity differences. Tests are performed with spectra from the International Atomic Energy Agency (IAEA) for gamma spectra analysis software benchmark and with spectra acquired at the laboratory. Results show that SINBAD and Genie 2000 performances are quite similar with sometimes best results for SINBAD with the important difference that to achieve same performances the nonparametric method is user-friendly compared
Unfolding intermediates of the mutant His-107-Tyr of human ...
Indian Academy of Sciences (India)
Srabani Taraphder
We present in this article a detailed analysis of representative structures and proton transfer activity of .... cal molecular dynamics simulations to identify potential unfolding ... clustering parameters to carry out K-means cluster- ing of different ...
Directory of Open Access Journals (Sweden)
V. A. Aseev
2015-05-01
Full Text Available The study and compare of two temperature measurement methods is performed for the case of a lead-fluoride nano-glassceramics in the range from 317 to 423 K with a view to their application to temperature sensors. A method of temperature measurement by means of violet, green and red upconversion fluorescence spectra regression on latent structures and a method of temperature measurement by two fluorescence bands intensity ratio in green range are considered. It is shown that a four-dimensional space of latent structures is an optimum one in terms of temperature measurement accuracy. It made possible temperature determining with a relative error not larger than 0.15% at temperatures higher than 340 K by making use of fluorescence spectra training set with the step of 10 K. The method using two green bands fluorescence intensity ratio is inferior by the accuracy. Independence of pump power fluctuations is a significant advantage of the second method. To take advantage of the first method a stabilization of the pump power is necessary. The results of the work can be taken into account while developing optical temperature sensors with a better performance (in relation to accuracy and measurement range compared to existing ones which utilize temperature redistribution of fluorescence intensities in two closely-spaced bands or temperature dependence of fluorescence lifetime.
Heringa, M. F.; Decarlo, P. F.; Chirico, R.; Tritscher, T.; Clairotte, M.; Mohr, C.; Crippa, M.; Slowik, J. G.; Pfaffenberger, L.; Dommen, J.; Weingartner, E.; Prévôt, A. S. H.; Baltensperger, U.
2012-02-01
Organic aerosol (OA) represents a significant and often major fraction of the non-refractory PM1 (particulate matter with an aerodynamic diameter da car and a two-stroke Euro 2 scooter were characterized with an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS) and compared to SOA from α-pinene. The emissions were sampled from the chimney/tailpipe by a heated inlet system and filtered before injection into a smog chamber. The gas phase emissions were irradiated by xenon arc lamps to initiate photo-chemistry which led to nucleation and subsequent particle growth by SOA production. Duplicate experiments were performed for each SOA type, with the averaged organic mass spectra showing Pearson's r values >0.94 for the correlations between the four different SOA types after five hours of aging. High-resolution mass spectra (HR-MS) showed that the dominant peaks in the MS, m/z 43 and 44, are dominated by the oxygenated ions C2H3O+ and CO2+, respectively, similarly to the relatively fresh semi-volatile oxygenated OA (SV-OOA) observed in the ambient aerosol. The atomic O:C ratios were found to be in the range of 0.25-0.55 with no major increase during the first five hours of aging. On average, the diesel SOA showed the lowest O:C ratio followed by SOA from wood burning, α-pinene and the scooter emissions. Grouping the fragment ions revealed that the SOA source with the highest O:C ratio had the largest fraction of small ions. The HR data of the four sources could be clustered and separated using principal component analysis (PCA). The model showed a significant separation of the four SOA types and clustering of the duplicate experiments on the first two principal components (PCs), which explained 79% of the total variance. Projection of ambient SV-OOA spectra resolved by positive matrix factorization (PMF) showed that this approach could be useful to identify large contributions of the tested SOA sources to SV-OOA. The first results from this
Salt bridge as a gatekeeper against partial unfolding.
Hinzman, Mark W; Essex, Morgan E; Park, Chiwook
2016-05-01
Salt bridges are frequently observed in protein structures. Because the energetic contribution of salt bridges is strongly dependent on the environmental context, salt bridges are believed to contribute to the structural specificity rather than the stability. To test the role of salt bridges in enhancing structural specificity, we investigated the contribution of a salt bridge to the energetics of native-state partial unfolding in a cysteine-free version of Escherichia coli ribonuclease H (RNase H*). Thermolysin cleaves a protruding loop of RNase H(*) through transient partial unfolding under native conditions. Lys86 and Asp108 in RNase H(*) form a partially buried salt bridge that tethers the protruding loop. Investigation of the global stability of K86Q/D108N RNase H(*) showed that the salt bridge does not significantly contribute to the global stability. However, K86Q/D108N RNase H(*) is greatly more susceptible to proteolysis by thermolysin than wild-type RNase H(*) is. The free energy for partial unfolding determined by native-state proteolysis indicates that the salt bridge significantly increases the energy for partial unfolding by destabilizing the partially unfolded form. Double mutant cycles with single and double mutations of the salt bridge suggest that the partially unfolded form is destabilized due to a significant decrease in the interaction energy between Lys86 and Asp108 upon partial unfolding. This study demonstrates that, even in the case that a salt bridge does not contribute to the global stability, the salt bridge may function as a gatekeeper against partial unfolding that disturbs the optimal geometry of the salt bridge. © 2016 The Protein Society.
International Nuclear Information System (INIS)
Dantas, A.L.A.; Dantas, B.M.; Lipsztein, J.L.; Spitz, H.B.
2006-01-01
A survey conducted by the IRD-CNEN determined that some workers from an underground coal mine in the south of Brazil were exposed to elevated airborne concentrations of 222 Rn. Because inhalation of high airborne concentrations of 222 Rn can lead to an increase of 210 Pb in bone, in vivo measurements of 210 Pb in the skeleton were performed in selected underground workers from this mine. Measurements were performed using an array of high-resolution germanium detectors positioned around the head and knee to detect the low abundant 46.5 keV photon emitted by 210 Pb. The gamma-ray spectra were analyzed using a moving median smoothing function to detect the presence of a photopeak at 46.5 keV. The minimum detectable activity of 210 Pb in the skeleton using this methodology was 50 Bq. (author)
Branches of Triangulated Origami Near the Unfolded State
Directory of Open Access Journals (Sweden)
Bryan Gin-ge Chen
2018-02-01
Full Text Available Origami structures are characterized by a network of folds and vertices joining unbendable plates. For applications to mechanical design and self-folding structures, it is essential to understand the interplay between the set of folds in the unfolded origami and the possible 3D folded configurations. When deforming a structure that has been folded, one can often linearize the geometric constraints, but the degeneracy of the unfolded state makes a linear approach impossible there. We derive a theory for the second-order infinitesimal rigidity of an initially unfolded triangulated origami structure and use it to study the set of nearly unfolded configurations of origami with four boundary vertices. We find that locally, this set consists of a number of distinct “branches” which intersect at the unfolded state, and that the number of these branches is exponential in the number of vertices. We find numerical and analytical evidence that suggests that the branches are characterized by choosing each internal vertex to either “pop up” or “pop down.” The large number of pathways along which one can fold an initially unfolded origami structure strongly indicates that a generic structure is likely to become trapped in a “misfolded” state. Thus, new techniques for creating self-folding origami are likely necessary; controlling the popping state of the vertices may be one possibility.
Branches of Triangulated Origami Near the Unfolded State
Chen, Bryan Gin-ge; Santangelo, Christian D.
2018-01-01
Origami structures are characterized by a network of folds and vertices joining unbendable plates. For applications to mechanical design and self-folding structures, it is essential to understand the interplay between the set of folds in the unfolded origami and the possible 3D folded configurations. When deforming a structure that has been folded, one can often linearize the geometric constraints, but the degeneracy of the unfolded state makes a linear approach impossible there. We derive a theory for the second-order infinitesimal rigidity of an initially unfolded triangulated origami structure and use it to study the set of nearly unfolded configurations of origami with four boundary vertices. We find that locally, this set consists of a number of distinct "branches" which intersect at the unfolded state, and that the number of these branches is exponential in the number of vertices. We find numerical and analytical evidence that suggests that the branches are characterized by choosing each internal vertex to either "pop up" or "pop down." The large number of pathways along which one can fold an initially unfolded origami structure strongly indicates that a generic structure is likely to become trapped in a "misfolded" state. Thus, new techniques for creating self-folding origami are likely necessary; controlling the popping state of the vertices may be one possibility.
DEFF Research Database (Denmark)
Dasmeh, Pouria; Kepp, Kasper Planeta
2013-01-01
simulations of holoMb and the first comparative study of unfolding of protein orthologs from different species (sperm whale, pig, horse, and harbor seal). We also provide new interpretations of experimental mean molecular ellipticities of myoglobin intermediates, notably correcting for random coil and number...... of helices in intermediates. The simulated holoproteins at 310 K displayed structures and dynamics in agreement with crystal structures (Rg ,1.48–1.51 nm, helicity ,75%). At 400 K, heme was not lost, but some helix loss was observed in pig and horse, suggesting that these helices are less stable......Myoglobin (Mb) is a centrally important, widely studied mammalian protein. While much work has investigated multi-step unfolding of apoMb using acid or denaturant, holomyoglobin unfolding is poorly understood despite its biological relevance. We present here the first systematic unfolding...
Suresh, S.; Gunasekaran, S.; Srinivasan, S.
2015-03-01
The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
Directory of Open Access Journals (Sweden)
Deiana Antonio
2010-04-01
Full Text Available Abstract Background Natively unfolded proteins lack a well defined three dimensional structure but have important biological functions, suggesting a re-assignment of the structure-function paradigm. To assess that a given protein is natively unfolded requires laborious experimental investigations, then reliable sequence-only methods for predicting whether a sequence corresponds to a folded or to an unfolded protein are of interest in fundamental and applicative studies. Many proteins have amino acidic compositions compatible both with the folded and unfolded status, and belong to a twilight zone between order and disorder. This makes difficult a dichotomic classification of protein sequences into folded and natively unfolded ones. In this work we propose an operational method to identify proteins belonging to the twilight zone by combining into a consensus score good performing single predictors of folding. Results In this methodological paper dichotomic folding indexes are considered: hydrophobicity-charge, mean packing, mean pairwise energy, Poodle-W and a new global index, that is called here gVSL2, based on the local disorder predictor VSL2. The performance of these indexes is evaluated on different datasets, in particular on a new dataset composed by 2369 folded and 81 natively unfolded proteins. Poodle-W, gVSL2 and mean pairwise energy have good performance and stability in all the datasets considered and are combined into a strictly unanimous combination score SSU, that leaves proteins unclassified when the consensus of all combined indexes is not reached. The unclassified proteins: i belong to an overlap region in the vector space of amino acidic compositions occupied by both folded and unfolded proteins; ii are composed by approximately the same number of order-promoting and disorder-promoting amino acids; iii have a mean flexibility intermediate between that of folded and that of unfolded proteins. Conclusions Our results show that
Directory of Open Access Journals (Sweden)
M. F. Heringa
2012-02-01
Full Text Available Organic aerosol (OA represents a significant and often major fraction of the non-refractory PM_{1} (particulate matter with an aerodynamic diameter d_{a} < 1 μm mass. Secondary organic aerosol (SOA is an important contributor to the OA and can be formed from biogenic and anthropogenic precursors. Here we present results from the characterization of SOA produced from the emissions of three different anthropogenic sources. SOA from a log wood burner, a Euro 2 diesel car and a two-stroke Euro 2 scooter were characterized with an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS and compared to SOA from α-pinene.
The emissions were sampled from the chimney/tailpipe by a heated inlet system and filtered before injection into a smog chamber. The gas phase emissions were irradiated by xenon arc lamps to initiate photo-chemistry which led to nucleation and subsequent particle growth by SOA production.
Duplicate experiments were performed for each SOA type, with the averaged organic mass spectra showing Pearson's r values >0.94 for the correlations between the four different SOA types after five hours of aging. High-resolution mass spectra (HR-MS showed that the dominant peaks in the MS, m/z 43 and 44, are dominated by the oxygenated ions C_{2}H_{3}O^{+} and CO_{2}^{+}, respectively, similarly to the relatively fresh semi-volatile oxygenated OA (SV-OOA observed in the ambient aerosol. The atomic O:C ratios were found to be in the range of 0.25–0.55 with no major increase during the first five hours of aging. On average, the diesel SOA showed the lowest O:C ratio followed by SOA from wood burning, α-pinene and the scooter emissions. Grouping the fragment ions revealed that the SOA source with the highest O:C ratio had the largest fraction of small ions.
The HR data of the four sources could be clustered and separated using
STRANGE ATTRACTORS IN SYMMETRIC UNFOLDINGS OF A SINGULARITY WITH THREE-FOLD ZERO EIGENVALUE
Institute of Scientific and Technical Information of China (English)
Qinghua Zhou
2009-01-01
In this paper, we study the Sil'nikov heteroclinic bifurcations, which display strange attractors, for the symmetric versal unfoldings of the singularity at the origin with a nilpotent Linear part and 3-jet, using the normal form, the blow-up and the ge-neralized Mel'nikov methods of heteroclinic orbits to two hyperbolic or nonhyperbolic equilibria in a high-dimensional space.
Directory of Open Access Journals (Sweden)
Lanfa Liu
2017-12-01
Full Text Available Soil spectroscopy has experienced a tremendous increase in soil property characterisation, and can be used not only in the laboratory but also from the space (imaging spectroscopy. Partial least squares (PLS regression is one of the most common approaches for the calibration of soil properties using soil spectra. Besides functioning as a calibration method, PLS can also be used as a dimension reduction tool, which has scarcely been studied in soil spectroscopy. PLS components retained from high-dimensional spectral data can further be explored with the gradient-boosted decision tree (GBDT method. Three soil sample categories were extracted from the Land Use/Land Cover Area Frame Survey (LUCAS soil library according to the type of land cover (woodland, grassland, and cropland. First, PLS regression and GBDT were separately applied to build the spectroscopic models for soil organic carbon (OC, total nitrogen content (N, and clay for each soil category. Then, PLS-derived components were used as input variables for the GBDT model. The results demonstrate that the combined PLS-GBDT approach has better performance than PLS or GBDT alone. The relative important variables for soil property estimation revealed by the proposed method demonstrated that the PLS method is a useful dimension reduction tool for soil spectra to retain target-related information.
Energy Technology Data Exchange (ETDEWEB)
Schollmeier, M.; Geissel, M.; Sefkow, A. B. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States); Flippo, K. A. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2014-04-15
An improved method to unfold the space-resolved proton energy distribution function of laser-accelerated proton beams using a layered, radiochromic film (RCF) detector stack has been developed. The method takes into account the reduced RCF response near the Bragg peak due to a high linear energy transfer (LET). This LET dependence of the active RCF layer has been measured, and published data have been re-interpreted to find a nonlinear saturation scaling of the RCF response with stopping power. Accounting for the LET effect increased the integrated particle yield by 25% after data unfolding. An iterative, analytical, space-resolved deconvolution of the RCF response functions from the measured dose was developed that does not rely on fitting. After the particle number unfold, three-dimensional interpolation is performed to determine the spatial proton beam distribution for proton energies in-between the RCF data points. Here, image morphing has been implemented as a novel interpolation method that takes into account the energy-dependent, changing beam topology.
Descriptive and Computer Aided Drawing Perspective on an Unfolded Polyhedral Projection Surface
Dzwierzynska, Jolanta
2017-10-01
The aim of the herby study is to develop a method of direct and practical mapping of perspective on an unfolded prism polyhedral projection surface. The considered perspective representation is a rectilinear central projection onto a surface composed of several flat elements. In the paper two descriptive methods of drawing perspective are presented: direct and indirect. The graphical mapping of the effects of the representation is realized directly on the unfolded flat projection surface. That is due to the projective and graphical connection between points displayed on the polyhedral background and their counterparts received on the unfolded flat surface. For a significant improvement of the construction of line, analytical algorithms are formulated. They draw a perspective image of a segment of line passing through two different points determined by their coordinates in a spatial coordinate system of axis x, y, z. Compared to other perspective construction methods that use information about points, for computer vision and the computer aided design, our algorithms utilize data about lines, which are applied very often in architectural forms. Possibility of drawing lines in the considered perspective enables drawing an edge perspective image of an architectural object. The application of the changeable base elements of perspective as a horizon height and a station point location enable drawing perspective image from different viewing positions. The analytical algorithms for drawing perspective images are formulated in Mathcad software, however, they can be implemented in the majority of computer graphical packages, which can make drawing perspective more efficient and easier. The representation presented in the paper and the way of its direct mapping on the flat unfolded projection surface can find application in presentation of architectural space in advertisement and art.
Situated peer coaching and unfolding cases in the fundamentals skills laboratory.
Himes, Deborah O; Ravert, Patricia K
2012-09-03
Using unfolding case studies and situated peer coaching for the Fundamentals Skills Laboratory provides students with individualized feedback and creates a realistic clinical learning experience. A quasi-experimental design with pre- and post-intervention data was used to evaluate changes in student ratings of the course. An instrument was used to examine students' self-ratings and student comments about each lab. We found that students' ratings of the lab remained high with the new method and self-evaluations of their performance were higher as the semester progressed. Students appreciated the personalized feedback associated with peer coaching and demonstrated strong motivation and self-regulation in learning. By participating in unfolding case studies with situated peer coaching, students focus on safety issues, practice collaborative communication, and critical thinking in addition to performing psychomotor skills.
Inclusive neutral current ep cross sections with HERA II and two-dimensional unfolding
International Nuclear Information System (INIS)
Fischer, David-Johannes
2011-06-01
In this thesis, the inclusive neutral current ep → eX cross section at small e - scattering angles has been measured using the electromagnetic SpaCal calorimeter in the backward region of the H1 detector. This calorimeter constructed of lead and scintillating fiber was designed to measure the scattered electron with high resolution in both energy and polar angle. The analysis comprises the kinematic range of 0.06 e 2 e 2 2 for the squared momentum exchange. The data sample consists of positron proton collisions of the years 2006 and 2007, adding up to an integrated luminosity of ∝141 pb -1 . Due to the high luminosity of the HERA II run phase the accuracy is no longer limited by the data statistics but rather by the detector resolution and systematics. The migration becomes increasingly influential; an effect which leads to distortions of the measured distribution as well as to statistical correlations between adjacent data points. At this stage, the correction of detector effects as well as the precise determination of statistical correlations become important features of a rigorous error treatment. In this analysis two-dimensional unfolding has been applied. This is a novel approach to H1 inclusive cross section measurements, which are usually based on a bin-by-bin efficiency correction (bin-by-bin method). With unfolding, the detector effect to the measurements is modelled by a linear transformation (''response matrix'') which is used to correct any distortion of the data. The inclusion of off-diagonal elements results in a coherent assessment of the statistical uncertainties and correlations. The model dependence can be optimally evaluated. In this context, the bin-by-bin method can be viewed as an approximation based on a diagonal response matrix. In a scenario of limited detector resolution, the unfolded data distributions will typically exhibit strong fluctuations and correlations between the data points. This issue can be addressed by smoothing
Inclusive neutral current ep cross sections with HERA II and two-dimensional unfolding
Energy Technology Data Exchange (ETDEWEB)
Fischer, David-Johannes
2011-06-15
In this thesis, the inclusive neutral current ep {yields} eX cross section at small e{sup -} scattering angles has been measured using the electromagnetic SpaCal calorimeter in the backward region of the H1 detector. This calorimeter constructed of lead and scintillating fiber was designed to measure the scattered electron with high resolution in both energy and polar angle. The analysis comprises the kinematic range of 0.06 < y{sub e} < 0.6 for the inelasticity and 14 GeV{sup 2} < Q{sub e}{sup 2} < 110 GeV{sup 2} for the squared momentum exchange. The data sample consists of positron proton collisions of the years 2006 and 2007, adding up to an integrated luminosity of {proportional_to}141 pb{sup -1}. Due to the high luminosity of the HERA II run phase the accuracy is no longer limited by the data statistics but rather by the detector resolution and systematics. The migration becomes increasingly influential; an effect which leads to distortions of the measured distribution as well as to statistical correlations between adjacent data points. At this stage, the correction of detector effects as well as the precise determination of statistical correlations become important features of a rigorous error treatment. In this analysis two-dimensional unfolding has been applied. This is a novel approach to H1 inclusive cross section measurements, which are usually based on a bin-by-bin efficiency correction (bin-by-bin method). With unfolding, the detector effect to the measurements is modelled by a linear transformation (''response matrix'') which is used to correct any distortion of the data. The inclusion of off-diagonal elements results in a coherent assessment of the statistical uncertainties and correlations. The model dependence can be optimally evaluated. In this context, the bin-by-bin method can be viewed as an approximation based on a diagonal response matrix. In a scenario of limited detector resolution, the unfolded data distributions will
International Nuclear Information System (INIS)
Da, B.; Sun, Y.; Ding, Z. J.; Mao, S. F.; Zhang, Z. M.; Jin, H.; Yoshikawa, H.; Tanuma, S.
2013-01-01
A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO 2 in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.
Directory of Open Access Journals (Sweden)
Heng Zhang
2017-10-01
Full Text Available Abstract Background Flos Chrysanthemi, as a part of Chinese culture for a long history, is valuable for not only environmental decoration but also the medicine and food additive. Due to their voluminously various breeds and extensive distributions worldwide, it is burdensome to make recognition and classification among numerous cultivars with conventional methods which still rest on the level of morphologic observation and description. As a fingerprint spectrum for parsing molecular information, surface-enhanced Raman scattering (SERS could be a suitable candidate technique to characterize and distinguish the inter-cultivar differences at molecular level. Results SERS spectra were used to analyze the inter-cultivar differences among 26 cultivars of Chinese ornamental Flos Chrysanthemum. The characteristic peaks distribution patterns were abstracted from SERS spectra and varied from cultivars to cultivars. For the bands distributed in the pattern map, the similarities in general showed their commonality while in the finer scales, the deviations and especially the particular bands owned by few cultivars revealed their individualities. Since the Raman peaks could characterize specific chemical components, those diversity of patterns could indicate the inter-cultivar differences at the chemical level in fact. Conclusion In this paper, SERS technique is feasible for distinguishing the inter-cultivar differences among Flos Chrysanthemum. The Raman spectral library was built with SERS characteristic peak distribution patterns. A new method was proposed for Flos Chrysanthemum recognition and taxonomy.
The structural basis of urea-induced protein unfolding in β-catenin
Wang, Chao; Chen, Zhongzhou; Hong, Xia; Ning, Fangkun; Liu, Haolin; Zang, Jianye; Yan, Xiaoxue; Kemp, Jennifer; Musselman, Catherine A.; Kutateladze, Tatinna G.; Zhao, Rui; Jiang, Chengyu; Zhang, Gongyi
2014-01-01
Although urea and guanidine hydrochloride are commonly used to denature proteins, the molecular underpinnings of this process have remained unclear for a century. To address this question, crystal structures of β-catenin were determined at various urea concentrations. These structures contained at least 105 unique positions that were occupied by urea molecules, each of which interacted with the protein primarily via hydrogen bonds. Hydrogen-bond competition experiments showed that the denaturing effects of urea were neutralized when polyethylene glycol was added to the solution. These data suggest that urea primarily causes proteins to unfold by competing and disrupting hydrogen bonds in proteins. Moreover, circular-dichroism spectra and nuclear magnetic resonance (NMR) analysis revealed that a similar mechanism caused protein denaturation in the absence of urea at pH levels greater than 12. Taken together, the results led to the conclusion that the disruption of hydrogen bonds is a general mechanism of unfolding induced by urea, high pH and potentially other denaturing agents such as guanidine hydrochloride. Traditionally, the disruption of hydrophobic interactions instead of hydrogen bonds has been thought to be the most important cause of protein denaturation. PMID:25372676
Energy Technology Data Exchange (ETDEWEB)
Leheta, D; Shvydka, D; Parsai, E [University of Toledo Medical Center, Toledo, OH (United States)
2015-06-15
Purpose: For the photon dose calculation Philips Pinnacle Treatment Planning System (TPS) uses collapsed cone convolution algorithm, which relies on energy spectrum of the beam in computing the scatter component. The spectrum is modeled based on Linac’s standard commissioning data and typically is not independently verified. We explored a methodology of using transmission measurements in combination with regularization data processing to unfold Linac spectra. The measured spectra were compared to those modeled by the TPS, and the effect on patient plans was evaluated. Methods: Transmission measurements were conducted in narrow-beam geometry using a standard Farmer ionization chamber. Two attenuating materials and two build -up caps, having different atomic numbers, served to enhance discrimination between absorption of low and high-energy portions of the spectra, thus improving the accuracy of the results. The data was analyzed using a regularization technique implemented through spreadsheet-based calculations. Results: The unfolded spectra were found to deviate from the TPS beam models. The effect of such deviations on treatment planning was evaluated for patient plans through dose distribution calculations with either TPS modeled or measured energy spectra. The differences were reviewed through comparison of isodose distributions, and quantified based on maximum dose values for critical structures. While in most cases no drastic differences in the calculated doses were observed, plans with deviations of 4 to 8% in the maximum dose values for critical structures were discovered. The anatomical sites with large scatter contributions are the most vulnerable to inaccuracies in the modeled spectrum. Conclusion: An independent check of the TPS model spectrum is highly desirable and should be included as part of commissioning of a new Linac. The effect is particularly important for dose calculations in high heterogeneity regions. The developed approach makes
International Nuclear Information System (INIS)
Erdtmann, G.
1993-08-01
A sufficiently accurate characterization of the neutron flux and spectrum, i.e. the determination of the thermal flux, the flux ratio and the epithermal flux spectrum shape factor, α, is a prerequisite for all types of absolute and monostandard methods of reactor neutron activation analysis. A convenient method for these measurements is the bare triple monitor method. However, the results of this method, are very imprecise, because there are high error propagation factors form the counting errors of the monitor activities. Procedures are described to calculate the errors of the flux parameters, the α-dependent cross-section ratios, and of the analytical results from the errors of the activities of the monitor isotopes. They are included in FORTRAN programs which also allow a graphical representation of the results. A great number of examples were calculated for ten different irradiation facilities in four reactors and for 28 elements. Plots of the results are presented and discussed. (orig./HP) [de
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.
An automatic gain matching method for {gamma}-ray spectra obtained with a multi-detector array
Energy Technology Data Exchange (ETDEWEB)
Pattabiraman, N.S.; Chintalapudi, S.N.; Ghugre, S.S. E-mail: ssg@alpha.iuc.res.in
2004-07-01
The increasing size of data sets from large multi-detector arrays makes the traditional approach to the pre-evaluation of the data difficult and time consuming. The pre-sorting involves detection and correction of the observed on-line drifts followed by calibration of the raw data. A new method for automatic detection and correction of these instrumental drifts is presented. An application of this method to the data acquired using a multi-Clover array is discussed.
An automatic gain matching method for γ-ray spectra obtained with a multi-detector array
International Nuclear Information System (INIS)
Pattabiraman, N.S.; Chintalapudi, S.N.; Ghugre, S.S.
2004-01-01
The increasing size of data sets from large multi-detector arrays makes the traditional approach to the pre-evaluation of the data difficult and time consuming. The pre-sorting involves detection and correction of the observed on-line drifts followed by calibration of the raw data. A new method for automatic detection and correction of these instrumental drifts is presented. An application of this method to the data acquired using a multi-Clover array is discussed
Palys, Barbara J.; van den Ham, Dirk M.W.; van den Ham, D.M.W.; Briels, Willem J.; Feil, D.; Feil, Dirk
1995-01-01
Resonance Raman spectra of monolayers of transition metal phthalocyanines reveal specific interaction with the support. To elucidate its mechanism, Raman spectra of zinc phthalocyanine monolayers were studied. The analysis was based largely on the results of MNDO calculations. Calculated wavenumbers
[Unfolding item response model using best-worst scaling].
Ikehara, Kazuya
2015-02-01
In attitude measurement and sensory tests, the unfolding model is typically used. In this model, response probability is formulated by the distance between the person and the stimulus. In this study, we proposed an unfolding item response model using best-worst scaling (BWU model), in which a person chooses the best and worst stimulus among repeatedly presented subsets of stimuli. We also formulated an unfolding model using best scaling (BU model), and compared the accuracy of estimates between the BU and BWU models. A simulation experiment showed that the BWU modell performed much better than the BU model in terms of bias and root mean square errors of estimates. With reference to Usami (2011), the proposed models were apllied to actual data to measure attitudes toward tardiness. Results indicated high similarity between stimuli estimates generated with the proposed models and those of Usami (2011).
Zaghary, Wafaa A; Mowaka, Shereen; Hassan, Mostafa A; Ayoub, Bassam M
2017-11-05
Different simple spectrophotometric methods were developed for simultaneous determination of alogliptin and metformin manipulating their ratio spectra with successful application on recently approved combination, Kazano® tablets. Spiking was implemented to detect alogliptin in spite of its low contribution in the pharmaceutical formulation as low quantity in comparison to metformin. Linearity was acceptable over the concentration range of 2.5-25.0μg/mL and 2.5-15.0μg/mL for alogliptin and metformin, respectively using derivative ratio, ratio subtraction coupled with extended ratio subtraction and spectrum subtraction coupled with constant multiplication. The optimized methods were compared using one-way analysis of variance (ANOVA) and proved to be accurate for assay of the investigated drugs in their pharmaceutical dosage form. Copyright © 2017 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Bogdanov, A. G.; Gromushkin, D. M.; Kokoulin, R. P.; Mannocchi, G.; Petrukhin, A. A.; Saavedra, O.; Trinchero, G.; Chernov, D. V.; Shutenko, V. V.; Yashin, I. I.
2010-01-01
A new method for studying extensive air showers is considered. The method is based on the phenomenology of the localmuon density. It is shown that measurement ofmuon-density spectra at various zenith angles makes it possible to obtain information about the energy spectrum, mass composition, and interaction of cosmic rays over a broad range of energies (10 15 -10 18 eV) by using a single array of comparatively small size. The results obtained from a comparison of experimental data on muon bundles from the DECOR coordinate detector with the results of simulation performed under various assumptions on the properties of the primary flux and for various hadron-interaction models are presented, and possible versions of the interpretation of these results are discussed.
Tischer, Alexander; Auton, Matthew
2013-01-01
We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497
Dry molten globule intermediates and the mechanism of protein unfolding.
Baldwin, Robert L; Frieden, Carl; Rose, George D
2010-10-01
New experimental results show that either gain or loss of close packing can be observed as a discrete step in protein folding or unfolding reactions. This finding poses a significant challenge to the conventional two-state model of protein folding. Results of interest involve dry molten globule (DMG) intermediates, an expanded form of the protein that lacks appreciable solvent. When an unfolding protein expands to the DMG state, side chains unlock and gain conformational entropy, while liquid-like van der Waals interactions persist. Four unrelated proteins are now known to form DMGs as the first step of unfolding, suggesting that such an intermediate may well be commonplace in both folding and unfolding. Data from the literature show that peptide amide protons are protected in the DMG, indicating that backbone structure is intact despite loss of side-chain close packing. Other complementary evidence shows that secondary structure formation provides a major source of compaction during folding. In our model, the major free-energy barrier separating unfolded from native states usually occurs during the transition between the unfolded state and the DMG. The absence of close packing at this barrier provides an explanation for why phi-values, derived from a Brønsted-Leffler plot, depend primarily on structure at the mutational site and not on specific side-chain interactions. The conventional two-state folding model breaks down when there are DMG intermediates, a realization that has major implications for future experimental work on the mechanism of protein folding. 2010 Wiley-Liss, Inc.
International Nuclear Information System (INIS)
Astaf'ev, V.A.
1985-01-01
The paper reviews the mathematical methods used for analyzing the experimental data obtained in investigations of cosmic rays of superhigh energies (10 14 -10 19 eV). The analysis is carried out on the basis of the direct problem solution, i.e. calculation of the characteristics of nuclear-electromagnetic cascade showers developed in the atmosphere with regard to the specific features of experimental devices. The analytical and numerical metods for solving equations describing shower development, as well as simulation of cascade processes by the Monte Carlo method are applied herein
Directory of Open Access Journals (Sweden)
Kritika Singh
Full Text Available Wheat α-amylase, a multi-domain protein with immense industrial applications, belongs to α+β class of proteins with native molecular mass of 32 kDa. In the present study, the pathways leading to denaturation and the relevant unfolded states of this multi-domain, robust enzyme from wheat were discerned under the influence of temperature, pH and chemical denaturants. The structural and functional aspects along with thermodynamic parameters for α-amylase unfolding were probed and analyzed using fluorescence, circular dichroism and enzyme assay methods. The enzyme exhibited remarkable stability up to 70°C with tendency to aggregate at higher temperature. Acid induced unfolding was also incomplete with respect to the structural content of the enzyme. Strong ANS binding at pH 2.0 suggested the existence of a partially unfolded intermediate state. The enzyme was structurally and functionally stable in the pH range 4.0-9.0 with 88% recovery of hydrolytic activity. Careful examination of biophysical properties of intermediate states populated in urea and GdHCl induced denaturation suggests that α-amylase unfolding undergoes irreversible and non-coincidental cooperative transitions, as opposed to previous reports of two-state unfolding. Our investigation highlights several structural features of the enzyme in relation to its catalytic activity. Since, α-amylase has been comprehensively exploited for use in a range of starch-based industries, in addition to its physiological significance in plants and animals, knowledge regarding its stability and folding aspects will promote its biotechnological applications.
Zhang, Ye; Zhou, Ning; Shi, Junfeng; Pochapsky, Susan Sondej; Pochapsky, Thomas C.; Zhang, Bei; Zhang, Xixiang; Xu, Bing
2015-01-01
While used extensively by nature to control the geometry of protein structures, and dynamics of proteins, such as self-organization, hydration forces and ionic interactions received less attention for controlling the behaviour of small molecules. Here we describe the synthesis and characterization of a novel zwitterionic metallopeptide consisting of a cationic core and three distal anionic groups linked by self-assembling peptide motifs. 2D NMR spectra, total correlated spectroscopy and nuclear Overhauser effect spectroscopy, show that the molecule exhibits a three-fold rotational symmetry and adopts a folded conformation in dimethyl sulfoxide due to Coulombic forces. When hydrated in water, the molecule unfolds to act as a self-assembling building block of supramolecular nanostructures. By combining ionic interactions with the unique geometry from metal complex and hydrophobic interactions from simple peptides, we demonstrate a new and effective way to design molecules for smart materials through mimicking a sophisticated biofunctional system using a conformational switch.
Zhang, Ye
2015-02-19
While used extensively by nature to control the geometry of protein structures, and dynamics of proteins, such as self-organization, hydration forces and ionic interactions received less attention for controlling the behaviour of small molecules. Here we describe the synthesis and characterization of a novel zwitterionic metallopeptide consisting of a cationic core and three distal anionic groups linked by self-assembling peptide motifs. 2D NMR spectra, total correlated spectroscopy and nuclear Overhauser effect spectroscopy, show that the molecule exhibits a three-fold rotational symmetry and adopts a folded conformation in dimethyl sulfoxide due to Coulombic forces. When hydrated in water, the molecule unfolds to act as a self-assembling building block of supramolecular nanostructures. By combining ionic interactions with the unique geometry from metal complex and hydrophobic interactions from simple peptides, we demonstrate a new and effective way to design molecules for smart materials through mimicking a sophisticated biofunctional system using a conformational switch.
International Nuclear Information System (INIS)
Gordon, S.; Schmidt, K.H.; Martin, J.E.
1975-01-01
The essential features of the kinetic spectroscopic method and the kinetic spectrophotometric method are summarized. It is stated that the new method embodies some of the advantages of both. A diagram of the apparatus is shown. This is essentially a version of a conventional pulse radiolysis experimental arrangement with the modification that the usual monochromator is replaced by a spectrograph equipped with a horizontal and a vertical slit and the usual photomultiplier-amplifier detector is replaced by a streak camera (TRW) incorporating an image converter tube (ICT) and a TV camera interfaced to a 2000 channel Biomation transient recorder. The time resolved absorption spectrum (or emission spectrum) is displayed on the P-11 phosphor of the ICT. This image is focussed on the photoelements of the TV tube. The TV camera scans the image of the spectrum stored on these elements and the output of this scan is stored in the Biomation. This recorder is in turn interfaced to a Sigma 5 computer. Results are presented for several experiments, from which it is concluded that with the present equipment absorbances down to 0.02 can be measured, and a time resolution of 1ns can be achieved. It is stated that with improved equipment it should be possible to extend the time resolution of the method to less than 50 picoseconds. (U.K.)
Iroshnikov, GS; Sukhanov, LP
For nonrigid molecules with two equivalent minima on their potential energy surface, expressions are obtained in terms of the instanton method for the calculation of the magnitude of the tunneling splitting of vibrational levels with the number n greater than or equal to 0 both in the harmonic
Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele
2014-11-14
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.
International Nuclear Information System (INIS)
Fehrenbacher, G.; Schuetz, R.; Hahn, K.; Sprunck, M.; Cordes, E.; Biersack, J.P.; Wahl, W.
1999-01-01
A new method for the monitoring of neutron radiation is proposed. It is based on the determination of spectral information on the neutron field in order to derive dose quantities like the ambient dose equivalent, the dose equivalent, or other dose quantities which depend on the neutron energy. The method uses a multi-element system consisting of converter type silicon detectors. The unfolding procedure is based on an artificial neural network (ANN). The response function of each element is determined by a computational model considering the neutron interaction with the dosemeter layers and the subsequent transport of produced ions. An example is given for a multi-element system. The ANN is trained by a given set of neutron spectra and then applied to count responses obtained in neutron fields. Four examples of spectra unfolded using the ANN are presented. (author)
Measuring neutron spectra in radiotherapy using the nested neutron spectrometer
Energy Technology Data Exchange (ETDEWEB)
Maglieri, Robert, E-mail: robert.maglieri@mail.mcgill.ca; Evans, Michael; Seuntjens, Jan; Kildea, John [Medical Physics Unit, McGill University, Montreal, Quebec H4A 3J1 (Canada); Licea, Angel [Canadian Nuclear Safety Commission, Ottawa, Ontario K1P 5S9 (Canada)
2015-11-15
Purpose: Out-of-field neutron doses resulting from photonuclear interactions in the head of a linear accelerator pose an iatrogenic risk to patients and an occupational risk to personnel during radiotherapy. To quantify neutron production, in-room measurements have traditionally been carried out using Bonner sphere systems (BSS) with activation foils and TLDs. In this work, a recently developed active detector, the nested neutron spectrometer (NNS), was tested in radiotherapy bunkers. Methods: The NNS is designed for easy handling and is more practical than the traditional BSS. Operated in current-mode, the problem of pulse pileup due to high dose-rates is overcome by measuring current, similar to an ionization chamber. In a bunker housing a Varian Clinac 21EX, the performance of the NNS was evaluated in terms of reproducibility, linearity, and dose-rate effects. Using a custom maximum-likelihood expectation–maximization algorithm, measured neutron spectra at various locations inside the bunker were then compared to Monte Carlo simulations of an identical setup. In terms of dose, neutron ambient dose equivalents were calculated from the measured spectra and compared to bubble detector neutron dose equivalent measurements. Results: The NNS-measured spectra for neutrons at various locations in a treatment room were found to be consistent with expectations for both relative shape and absolute magnitude. Neutron fluence-rate decreased with distance from the source and the shape of the spectrum changed from a dominant fast neutron peak near the Linac head to a dominant thermal neutron peak in the moderating conditions of the maze. Monte Carlo data and NNS-measured spectra agreed within 30% at all locations except in the maze where the deviation was a maximum of 40%. Neutron ambient dose equivalents calculated from the authors’ measured spectra were consistent (one standard deviation) with bubble detector measurements in the treatment room. Conclusions: The NNS may
International Nuclear Information System (INIS)
Sukhovoj, A.M.; Khitrov, V.A.
1982-01-01
A method of improvement of amplitude resolution in the case of record of coinciding codes on the magnetic tape is suggested. It is shown on the record with Ge(Li) detectors of cascades of gamma-transitions from the 35 Cl(n, #betta#) reaction that total width at a half maximum of the peak may decrease by a factor of 2.6 for quanta with the energy similar to the neutron binding energy. Efficiency loss is absent
International Nuclear Information System (INIS)
RAVELONJATO, R.H.M.
2010-01-01
The aim of this work is to develop a method for gamma ray spectrum deconvolution from NaI(Tl) detector. Deconvolution programs edited with Matlab 7.6 using Nelder-Mead method were developed to determine multiplet shape parameters. The simulation parameters were: centroid distance/FWHM ratio, Signal/Continuum ratio and counting rate. The test using synthetic spectrum was built with 3σ uncertainty. The tests gave suitable results for centroid distance/FWHM ratio≥2, Signal/Continuum ratio ≥2 and counting level 100 counts. The technique was applied to measure the activity of soils and rocks samples from the Anosy region. The rock activity varies from (140±8) Bq.kg -1 to (190±17)Bq.kg -1 for potassium-40; from (343±7)Bq.Kg -1 to (881±6)Bq.kg -1 for thorium-213 and from (100±3)Bq.kg -1 to (164 ±4) Bq.kg -1 for uranium-238. The soil activity varies from (148±1) Bq.kg -1 to (652±31)Bq.kg -1 for potassium-40; from (1100±11)Bq.kg -1 to (5700 ± 40)Bq.kg -1 for thorium-232 and from (190 ±2) Bq.kg -1 to (779 ±15) Bq -1 for uranium -238. Among 11 samples, the activity value discrepancies compared to high resolution HPGe detector varies from 0.62% to 42.86%. The fitting residuals are between -20% and +20%. The Figure of Merit values are around 5%. These results show that the method developed is reliable for such activity range and the convergence is good. So, NaI(Tl) detector combined with deconvolution method developed may replace HPGe detector within an acceptable limit, if the identification of each nuclides in the radioactive series is not required [fr
Del Galdo, Sara; Amadei, Andrea
2016-10-12
In this paper we apply the computational analysis recently proposed by our group to characterize the solvation properties of a native protein in aqueous solution, and to four model aqueous solutions of globular proteins in their unfolded states thus characterizing the protein unfolded state hydration shell and quantitatively evaluating the protein unfolded state partial molar volumes. Moreover, by using both the native and unfolded protein partial molar volumes, we obtain the corresponding variations (unfolding partial molar volumes) to be compared with the available experimental estimates. We also reconstruct the temperature and pressure dependence of the unfolding partial molar volume of Myoglobin dissecting the structural and hydration effects involved in the process.
Song, Jian; Gao, Fang; Cui, Raymond Z; Shuang, Feng; Liang, Wanzhen; Huang, Xuhui; Zhuang, Wei
2012-10-25
Vibrationally resolved fluorescence spectra of the β-hairpin trpzip2 peptide at two temperatures as well as during a T-jump unfolding process are simulated on the basis of a combination of Markov state models and quantum chemistry schemes. The broad asymmetric spectral line shape feature is reproduced by considering the exciton-phonon couplings. The temperature dependent red shift observed in the experiment has been attributed to the state population changes of specific chromophores. Through further theoretical study, it is found that both the environment's electric field and the chromophores' geometry distortions are responsible for tryptophan fluorescence shift.
Mohamed, Heba M.
2015-02-01
Itopride hydrochloride (IT) and Rabeprazole sodium (RB) are co-formulated together for the treatment of gastro-esophageal reflux disease. Three simple, specific and accurate spectrophotometric methods were applied and validated for simultaneous determination of Itopride hydrochloride (IT) and Rabeprazole sodium (RB) namely; constant center (CC), ratio difference (RD) and mean centering of ratio spectra (MCR) spectrophotometric methods. Linear correlations were obtained in range of 10-110 μg/μL for Itopride hydrochloride and 4-44 μg/mL for Rabeprazole sodium. No preliminary separation steps were required prior the analysis of the two drugs using the proposed methods. Specificity was investigated by analyzing the synthetic mixtures containing the two cited drugs and their capsules dosage form. The obtained results were statistically compared with those obtained by the reported method, no significant difference was obtained with respect to accuracy and precision. The three methods were validated in accordance with ICH guidelines and can be used for quality control laboratories for IT and RB.
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
Directory of Open Access Journals (Sweden)
Sarkar Priyanka
2010-01-01
Full Text Available Abstract We present a very simple and effective way for the synthesis of tunable coloured silver sols having different morphologies. The procedure is based on the seed-mediated growth approach where methyl cellulose (MC has been used as soft-template in the growth solution. Nanostructures of varying morphologies as well as colour of the silver sols are controlled by altering the concentration of citrate in the growth solution. Similar to the polymers in the solution, citrate ions also dynamically adsorbed on the growing silver nanoparticles and promote one (1-D and two-dimensional (2-D growth of nanoparticles. Silver nanostructures are characterized using UV–vis and HR-TEM spectroscopic study. Simulation of the UV–vis extinction spectra of our synthesized silver nanostructures has been carried out using discrete dipole approximation (DDA method.
Energy Technology Data Exchange (ETDEWEB)
Mudryi, A.V. [Scientific-Practical material Research Centre of the National Academy of Sciences of Belarus, P.Brovki 19, 220072 Minsk (Belarus); Department of Physics, SUPA, Strathclyde University, G4 0NG Glasgow (United Kingdom); Yakushev, M.V., E-mail: michael.yakushev@strath.ac.uk [Department of Physics, SUPA, Strathclyde University, G4 0NG Glasgow (United Kingdom); Ural Federal University, Ekaterinburg 620002 (Russian Federation); Institute of Solid State Chemistry of the Urals Branch of the Russian Academy of Scienses, Ekaterinburg 620990 (Russian Federation); Volkov, V.A. [Ural Federal University, Ekaterinburg 620002 (Russian Federation); Zhivulko, V.D.; Borodavchenko, O.M. [Scientific-Practical material Research Centre of the National Academy of Sciences of Belarus, P.Brovki 19, 220072 Minsk (Belarus); Martin, R.W. [Department of Physics, SUPA, Strathclyde University, G4 0NG Glasgow (United Kingdom)
2017-06-15
A comparative analysis of free and bound excitons in the photoluminescence (PL) spectra of CuInS{sub 2} single crystals grown by the traveling heater (THM) and the chemical vapor transport (CVT) methods is presented. The values of the binding energy of the A free exciton (18.5 and 19.7 meV), determined by measurements of the spectral positions of the ground and excited states, allowed the Bohr radii (3.8 and 3.7 nm), bandgaps (1.5536 and 1.5548 eV) and dielectric constants (10.2 and 9.9) to be calculated for CuInS{sub 2} crystals grown by THM and CVT, respectively.
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.
Nonintegrability of the unfolding of the fold-Hopf bifurcation
Yagasaki, Kazuyuki
2018-02-01
We consider the unfolding of the codimension-two fold-Hopf bifurcation and prove its meromorphic nonintegrability in the meaning of Bogoyavlenskij for almost all parameter values. Our proof is based on a generalized version of the Morales-Ramis-Simó theory for non-Hamiltonian systems and related variational equations up to second order are used.
Redox Thermodynamics of Cytochromes c Subjected to Urea Induced Unfolding
Monari, S.; Ranieri, A.; Di Rocco, G.; van der Zwan, G.; Peressini, S.; Tavagnacco, C.; Millo, D.; Borsari, M.
2009-01-01
The thermodynamics of the electron transfer (ET) process for beef heart and yeast cytochromes c and the Lys72Ala/Lys73Ala/Lys79Ala mutant of the latter species subjected to progressive urea-induced unfolding was determined electrochemically. The results indicate the presence of at least three
Becoming a Peroxidase: Cardiolipin-Induced Unfolding of Cytochrome c
Muenzner, Julia; Toffey, Jason R.; Hong, Yuning; Pletneva, Ekaterina V.
2014-01-01
Interactions of cytochrome c (cyt c) with a unique mitochondrial glycerophospholipid cardiolipin (CL) are relevant for the protein’s function in oxidative phosphorylation and apoptosis. Binding to CL-containing membranes promotes cyt c unfolding and dramatically enhances the protein’s peroxidase activity, which is critical in early stages of apoptosis. We have employed a collection of seven dansyl variants of horse heart cyt c to probe the sequence of steps in this functional transformation. Kinetic measurements have unraveled four distinct processes during CL-induced cyt c unfolding: rapid protein binding to CL liposomes; rearrangements of protein substructures with small unfolding energies; partial insertion of the protein into the lipid bilayer; and extensive protein restructuring leading to “open” extended structures. While early rearrangements depend on a hierarchy of foldons in the native structure, the later process of large-scale unfolding is influenced by protein interactions with the membrane surface. The opening of the cyt c structure exposes the heme group, which enhances the protein’s peroxidase activity and also frees the C-terminal helix to aid in the translocation of the protein through CL membranes. PMID:23713573
Unfolding the phenomenon of inter-rater agreement
DEFF Research Database (Denmark)
Slaug, Bjørn; Schilling, Oliver; Helle, Tina
2011-01-01
Objective: The overall objective was to unfold the phenomenon of inter-rater agreement: to identify potential sources of variation in agreement data and to explore how they can be statistically accounted for. The ultimate aim was to propose recommendations for in-depth examination of agreement, i...
PPARγ Ligand-Induced Unfolded Protein Responses in Monocytes
African Journals Online (AJOL)
High levels of oxLDL lead to cell dysfunction and apoptosis, a phenomenon known as lipotoxicity. Disturbing endoplasmic reticulum (ER) function results in ER stress and unfolded protein response (UPR), which tends to restore ER homeostasis but switches to apoptosis when ER stress is prolonged. In the present study the ...
PPARγ Ligand-Induced Unfolded Protein Responses in Monocytes ...
African Journals Online (AJOL)
acer
Disturbing endoplasmic reticulum (ER) function results in ER stress and unfolded protein response. (UPR), which tends to ... in mnocyte/macrophage cell lines as evident of the activation/up-regulation of ER stress/UPR genes. Cholesterol does not seem to exert ... inflammation (Tiwari et al., 2008). One prominent feature of ...
Structural changes during the unfolding of Bovine serum albumin
Indian Academy of Sciences (India)
The native form of serum albumin is the most important soluble protein in the body plasma. In order to investigate the structural changes of Bovine serum albumin (BSA) during its unfolding in the presence of urea, a small-angle neutron scattering (SANS) study was performed. The scattering curves of dilute solutions of BSA ...
Fast unfolding of communities in large networks
International Nuclear Information System (INIS)
Blondel, Vincent D; Guillaume, Jean-Loup; Lambiotte, Renaud; Lefebvre, Etienne
2008-01-01
We propose a simple method to extract the community structure of large networks. Our method is a heuristic method that is based on modularity optimization. It is shown to outperform all other known community detection methods in terms of computation time. Moreover, the quality of the communities detected is very good, as measured by the so-called modularity. This is shown first by identifying language communities in a Belgian mobile phone network of 2 million customers and by analysing a web graph of 118 million nodes and more than one billion links. The accuracy of our algorithm is also verified on ad hoc modular networks
Casoli, Pierre; Grégoire, Gilles; Rousseau, Guillaume; Jacquet, Xavier; Authier, Nicolas
2016-02-01
CALIBAN is a metallic critical assembly managed by the Criticality, Neutron Science and Measurement Department located on the French CEA Center of Valduc. The reactor is extensively used for benchmark experiments dedicated to the evaluation of nuclear data, for electronic hardening or to study the effect of the neutrons on various materials. Therefore CALIBAN irradiation characteristics and especially its central cavity neutron spectrum have to be very accurately evaluated. In order to strengthen our knowledge of this spectrum, several adjustment methods based on activation foils measurements are being studied for a few years in the laboratory. Firstly two codes included in the UMG package have been tested and compared: MAXED and GRAVEL. More recently, the CALIBAN cavity spectrum has been studied using CALMAR, a new adjustment tool currently under development at the CEA Center of Cadarache. The article will discuss and compare the results and the quality of spectrum rebuilding obtained with the UMG codes and with the CALMAR software, from a set of activation measurements carried out in the CALIBAN irradiation cavity.
Directory of Open Access Journals (Sweden)
Casoli Pierre
2016-01-01
Full Text Available CALIBAN is a metallic critical assembly managed by the Criticality, Neutron Science and Measurement Department located on the French CEA Center of Valduc. The reactor is extensively used for benchmark experiments dedicated to the evaluation of nuclear data, for electronic hardening or to study the effect of the neutrons on various materials. Therefore CALIBAN irradiation characteristics and especially its central cavity neutron spectrum have to be very accurately evaluated. In order to strengthen our knowledge of this spectrum, several adjustment methods based on activation foils measurements are being studied for a few years in the laboratory. Firstly two codes included in the UMG package have been tested and compared: MAXED and GRAVEL. More recently, the CALIBAN cavity spectrum has been studied using CALMAR, a new adjustment tool currently under development at the CEA Center of Cadarache. The article will discuss and compare the results and the quality of spectrum rebuilding obtained with the UMG codes and with the CALMAR software, from a set of activation measurements carried out in the CALIBAN irradiation cavity.
Unfolding and effective bandstructure calculations as discrete real- and reciprocal-space operations
Energy Technology Data Exchange (ETDEWEB)
Boykin, Timothy B., E-mail: boykin@ece.uah.edu [Department of Electrical and Computer Engineering, The University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Ajoy, Arvind [School of Electrical and Computer Engineering, Cornell University, Ithaca, NY 14853 (United States); Ilatikhameneh, Hesameddin; Povolotskyi, Michael; Klimeck, Gerhard [Network for Computational Nanotechnology, School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN 47907 (United States)
2016-06-15
In recent years, alloy electronic structure calculations based on supercell Brillouin zone unfolding have become popular. There are a number of formulations of the method which on the surface might appear different. Here we show that a discrete real-space description, based on discrete Fourier transforms, is fully general. Furthermore, such an approach can more easily show the effects of alloy scattering. We present such a method for treating the random alloy problem. This treatment features straightforward mathematics and a transparent physical interpretation of the calculated effective (i.e., approximate) energy bands.
Deconvoluting double Doppler spectra
International Nuclear Information System (INIS)
Ho, K.F.; Beling, C.D.; Fung, S.; Chan, K.L.; Tang, H.W.
2001-01-01
The successful deconvolution of data from double Doppler broadening of annihilation radiation (D-DBAR) spectroscopy is a promising area of endeavour aimed at producing momentum distributions of a quality comparable to those of the angular correlation technique. The deconvolution procedure we test in the present study is the constrained generalized least square method. Trials with computer simulated DDBAR spectra are generated and deconvoluted in order to find the best form of regularizer and the regularization parameter. For these trials the Neumann (reflective) boundary condition is used to give a single matrix operation in Fourier space. Experimental D-DBAR spectra are also subject to the same type of deconvolution after having carried out a background subtraction and using a symmetrize resolution function obtained from an 85 Sr source with wide coincidence windows. (orig.)
Towards data warehousing and mining of protein unfolding simulation data.
Berrar, Daniel; Stahl, Frederic; Silva, Candida; Rodrigues, J Rui; Brito, Rui M M; Dubitzky, Werner
2005-10-01
The prediction of protein structure and the precise understanding of protein folding and unfolding processes remains one of the greatest challenges in structural biology and bioinformatics. Computer simulations based on molecular dynamics (MD) are at the forefront of the effort to gain a deeper understanding of these complex processes. Currently, these MD simulations are usually on the order of tens of nanoseconds, generate a large amount of conformational data and are computationally expensive. More and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. To adequately organize, manage, and analyze the data generated by unfolding simulation studies, we designed a data warehouse system that is embedded in a grid environment to facilitate the seamless sharing of available computer resources and thus enable many groups to share complex molecular dynamics simulations on a more regular basis. To gain insight into the conformational fluctuations and stability of the monomeric forms of the amyloidogenic protein transthyretin (TTR), molecular dynamics unfolding simulations of the monomer of human TTR have been conducted. Trajectory data and meta-data of the wild-type (WT) protein and the highly amyloidogenic variant L55P-TTR represent the test case for the data warehouse. Web and grid services, especially pre-defined data mining services that can run on or 'near' the data repository of the data warehouse, are likely to play a pivotal role in the analysis of molecular dynamics unfolding data.
Raman spectra of lithium compounds
Gorelik, V. S.; Bi, Dongxue; Voinov, Y. P.; Vodchits, A. I.; Gorshunov, B. P.; Yurasov, N. I.; Yurasova, I. I.
2017-11-01
The paper is devoted to the results of investigating the spontaneous Raman scattering spectra in the lithium compounds crystals in a wide spectral range by the fibre-optic spectroscopy method. We also present the stimulated Raman scattering spectra in the lithium hydroxide and lithium deuteride crystals obtained with the use of powerful laser source. The symmetry properties of the lithium hydroxide, lithium hydroxide monohydrate and lithium deuteride crystals optical modes were analyzed by means of the irreducible representations of the point symmetry groups. We have established the selection rules in the Raman and infrared absorption spectra of LiOH, LiOH·H2O and LiD crystals.
Determination of the optical absorption spectra of thin layers from their photoacoustic spectra
Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery
2018-05-01
This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.
Neutron energy spectra of sup 2 sup 5 sup 2 Cf, Am-Be source and of the D(d,n) sup 3 He reaction
Sang Tae Park
2003-01-01
The neutron energy spectrum of the following sources were measured using a fast neutron spectrometer with the NE-213 liquid scintillator: sup 2 sup 5 sup 2 Cf, Am-Be and D(d,n) sup 3 He reaction from a 3 MeV Pelletron accelerator in Tokyo Institute of Technology. The measured proton recoil pulse height data of sup 2 sup 5 sup 2 Cf, Am-Be and D(d,n) sup 3 He were unfolded using the mathematical program to obtain the neutron energy spectrum. The sup 2 sup 5 sup 2 Cf and Am-Be neutron energy spectra were measured and the results obtained showed a good agreement with the spectra usually published in the literature. The neutron energy spectrum from D(d,n) sup 3 He was measured and the results obtained also showed a good agreement with the calculation by time of flight (TOF) methods. (author)
Energy Technology Data Exchange (ETDEWEB)
Ivanyukovich, G A; Meier, V A; Nakhabtsev, V S
1974-01-01
A study is made of secondary emission spectra applicable to the conditions of determining tin in complex iron ores. Use is made of recorders having an intermediate target of samarium oxide, which assure measurement under geometry of a direct field of vision. It is shown that the integral count rate with a definite selection of the initial condition of discrimination or the count rate in the 32 to 34 keV interval of energies characterizes mainly the composition of the filler. With the purpose of increasing the accuracy and decreasing the effect of equipment factors it is more suitable to estimate the filler composition from the integral count rate. Methods are considered for taking into account the effect of composition of the medium on the measurement results according to the method of spectral ratios by means of a nomogram and analytical expressions. With measurements on models the error of determining the tin content was +- 5 percent in effective atomic number range of 13 to 20, while the error was 50 percent without the introduction of corrections. 10 refs. (tr-auth)
Amyloid protein unfolding and insertion kinetics on neuronal membrane mimics
Qiu, Liming; Buie, Creighton; Vaughn, Mark; Cheng, Kwan
2010-03-01
Atomistic details of beta-amyloid (Aβ ) protein unfolding and lipid interaction kinetics mediated by the neuronal membrane surface are important for developing new therapeutic strategies to prevent and cure Alzheimer's disease. Using all-atom MD simulations, we explored the early unfolding and insertion kinetics of 40 and 42 residue long Aβ in binary lipid mixtures with and without cholesterol that mimic the cholesterol-depleted and cholesterol-enriched lipid nanodomains of neurons. The protein conformational transition kinetics was evaluated from the secondary structure profile versus simulation time plot. The extent of membrane disruption was examined by the calculated order parameters of lipid acyl chains and cholesterol fused rings as well as the density profiles of water and lipid headgroups at defined regions across the lipid bilayer from our simulations. Our results revealed that both the cholesterol content and the length of the protein affect the protein-insertion and membrane stability in our model lipid bilayer systems.
Plant transducers of the endoplasmic reticulum unfolded protein response
Iwata, Yuji; Koizumi, Nozomu
2012-01-01
The unfolded protein response (UPR) activates a set of genes to overcome accumulation of unfolded proteins in the endoplasmic reticulum (ER), a condition termed ER stress, and constitutes an essential part of ER protein quality control that ensures efficient maturation of secretory and membrane proteins in eukaryotes. Recent studies on Arabidopsis and rice identified the signaling pathway in which the ER membrane-localized ribonuclease IRE1 (inositol-requiring enzyme 1) catalyzes unconventional cytoplasmic splicing of mRNA, thereby producing the active transcription factor Arabidopsis bZIP60 (basic leucine zipper 60) and its ortholog in rice. Here we review recent findings identifying the molecular components of the plant UPR, including IRE1/bZIP60 and the membrane-bound transcription factors bZIP17 and bZIP28, and implicating its importance in several physiological phenomena such as pathogen response. © 2012 Elsevier Ltd.
Plant transducers of the endoplasmic reticulum unfolded protein response
Iwata, Yuji
2012-12-01
The unfolded protein response (UPR) activates a set of genes to overcome accumulation of unfolded proteins in the endoplasmic reticulum (ER), a condition termed ER stress, and constitutes an essential part of ER protein quality control that ensures efficient maturation of secretory and membrane proteins in eukaryotes. Recent studies on Arabidopsis and rice identified the signaling pathway in which the ER membrane-localized ribonuclease IRE1 (inositol-requiring enzyme 1) catalyzes unconventional cytoplasmic splicing of mRNA, thereby producing the active transcription factor Arabidopsis bZIP60 (basic leucine zipper 60) and its ortholog in rice. Here we review recent findings identifying the molecular components of the plant UPR, including IRE1/bZIP60 and the membrane-bound transcription factors bZIP17 and bZIP28, and implicating its importance in several physiological phenomena such as pathogen response. © 2012 Elsevier Ltd.
Beta spectra. II-Positron spectra
International Nuclear Information System (INIS)
Grau, A.; Garcia-Torano, E.
1981-01-01
Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)
Unfolding education for sustainable development as didactic thinking and practice
DEFF Research Database (Denmark)
Madsen, Katrine Dahl
2013-01-01
This article’s primary objective is to unfold how teachers translate education for sustainable development (ESD) in a school context. The article argues that exploring tensions, ruptures and openings apparent in this meeting is crucial for the development of existing teaching practices in relatio...... the analytical foundation; thus it is the practices as seen from the ‘inside’. Furthermore, ESD practices are considered in a broader societal perspective, pointing to the critical power of the practice lens....
STRUCTURAL ANALYSIS, GEOMETRY AND STATICS OF A COACH UNFOLDING MECHANISM
Directory of Open Access Journals (Sweden)
Ovidiu ANTONESCU
2016-05-01
Full Text Available Starting from the constructive scheme of the mechanism, the kinematic scheme is drawn in three distinct positions (folded, middle and unfolded. By means of this scheme the mobility of the mechanism is calculated and the structural-topological formula of it is obtained. In the last section of the paper an algorithm of geometric calculus has been elaborated, starting from a kinematic link articulated to the base, element which is considered the driving component.
Directional Unfolded Source Term (DUST) for Compton Cameras.
Energy Technology Data Exchange (ETDEWEB)
Mitchell, Dean J.; Mitchell, Dean J.; Horne, Steven M.; O' Brien, Sean; Thoreson, Gregory G
2018-03-01
A Directional Unfolded Source Term (DUST) algorithm was developed to enable improved spectral analysis capabilities using data collected by Compton cameras. Achieving this objective required modification of the detector response function in the Gamma Detector Response and Analysis Software (GADRAS). Experimental data that were collected in support of this work include measurements of calibration sources at a range of separation distances and cylindrical depleted uranium castings.
Energy Technology Data Exchange (ETDEWEB)
Elizalde D, J
1973-07-01
This work consists in determining the fast neutron spectra emitted by a Pu-Be isotopic source. The implemented technique is based in the spectrometry (n, p). This consists in making to fall on a fast neutrons beams (polyenergetic) over a thin film of hydrogenated material, detecting the spectra of emitted protons at a fix angle. The polyethylene film and the used solid state detector are inside of a vacuum chamber. The detector is placed at 30 degree with respect to direction of the incident neutrons beam. The protons spectra is stored in a multichannel. the energy is obtained with the prior calibration of the system. The data processing involves the transformation of the protons spectra observed at the falling on neutrons spectra over the film. The energy of the neutrons is related with that of the protons, according to the collision kinematical equations. The cross section of elastic collision of the neutrons with the hydrogen atoms is obtained from literature. Applying these relations to the observed spectra it is obtained the falling on neutron spectra over the film. (Author)
Energy Technology Data Exchange (ETDEWEB)
Fernandes, Milton Virgilio
2014-09-15
In this thesis, high-energy (HE; E>0.1 GeV) and very-high-energy (VHE; E>0.1 TeV) γ-ray data were investigated to probe Galactic stellar clusters (SCs) and star-forming regions (SFRs) as sites of hadronic Galactic cosmic-ray (GCR) acceleration. In principle, massive SCs and SFRs could accelerate GCRs at the shock front of the collective SC wind fed by the individual high-mass stars. The subsequently produced VHE γ rays would be measured with imaging air-Cherenkov telescopes (IACTs). A couple of the Galactic VHE γ-ray sources, including those potentially produced by SCs, fill a large fraction of the field-of-view (FoV) and require additional observations of source-free regions to determine the dominant background for a spectral reconstruction. A new method of reconstructing spectra for such extended sources without the need of further observations is developed: the Template Background Spectrum (TBS). This methods is based on a method to generate skymaps, which determines background in parameter space. The idea is the creation of a look-up of the background normalisation in energy, zenith angle, and angular separation and to account for possible systematics. The results obtained with TBS and state-of-the-art background-estimation methods on H.E.S.S. data are in good agreement. With TBS even those sources could be reconstructed that normally would need further observations. Therefore, TBS is the third method to reconstruct VHE γ-ray spectra, but the first one to not need additional observations in the analysis of extended sources. The discovery of the largest VHE γ-ray source HESSJ1646-458 (2.2 in size) towards the SC Westerlund 1 (Wd1) can be plausibly explained by the SC-wind scenario. But owing to its size, other alternative counterparts to the TeV emission (pulsar, binary system, magnetar) were found in the FoV. Therefore, an association of HESSJ1646-458 with the SC is favoured, but cannot be confirmed. The SC Pismis 22 is located in the centre of the
International Nuclear Information System (INIS)
Fernandes, Milton Virgilio
2014-09-01
In this thesis, high-energy (HE; E>0.1 GeV) and very-high-energy (VHE; E>0.1 TeV) γ-ray data were investigated to probe Galactic stellar clusters (SCs) and star-forming regions (SFRs) as sites of hadronic Galactic cosmic-ray (GCR) acceleration. In principle, massive SCs and SFRs could accelerate GCRs at the shock front of the collective SC wind fed by the individual high-mass stars. The subsequently produced VHE γ rays would be measured with imaging air-Cherenkov telescopes (IACTs). A couple of the Galactic VHE γ-ray sources, including those potentially produced by SCs, fill a large fraction of the field-of-view (FoV) and require additional observations of source-free regions to determine the dominant background for a spectral reconstruction. A new method of reconstructing spectra for such extended sources without the need of further observations is developed: the Template Background Spectrum (TBS). This methods is based on a method to generate skymaps, which determines background in parameter space. The idea is the creation of a look-up of the background normalisation in energy, zenith angle, and angular separation and to account for possible systematics. The results obtained with TBS and state-of-the-art background-estimation methods on H.E.S.S. data are in good agreement. With TBS even those sources could be reconstructed that normally would need further observations. Therefore, TBS is the third method to reconstruct VHE γ-ray spectra, but the first one to not need additional observations in the analysis of extended sources. The discovery of the largest VHE γ-ray source HESSJ1646-458 (2.2 in size) towards the SC Westerlund 1 (Wd1) can be plausibly explained by the SC-wind scenario. But owing to its size, other alternative counterparts to the TeV emission (pulsar, binary system, magnetar) were found in the FoV. Therefore, an association of HESSJ1646-458 with the SC is favoured, but cannot be confirmed. The SC Pismis 22 is located in the centre of the
Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun
2009-04-01
N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.
International Nuclear Information System (INIS)
FEHL, DAVID LEE; BIGGS, F.; CHANDLER, GORDON A.; STYGAR, WILLIAM A.
2000-01-01
The generalized method of Backus and Gilbert (BG) is described and applied to the inverse problem of obtaining spectra from a 5-channel, filtered array of x-ray detectors (XRD's). This diagnostic is routinely fielded on the Z facility at Sandia National Laboratories to study soft x-ray photons ((le)2300 eV), emitted by high density Z-pinch plasmas. The BG method defines spectral resolution limits on the system of response functions that are in good agreement with the unfold method currently in use. The resolution so defined is independent of the source spectrum. For noise-free, simulated data the BG approximating function is also in reasonable agreement with the source spectrum (150 eV black-body) and the unfold. This function may be used as an initial trial function for iterative methods or a regularization model
Automatic identification of mass spectra
International Nuclear Information System (INIS)
Drabloes, F.
1992-01-01
Several approaches to preprocessing and comparison of low resolution mass spectra have been evaluated by various test methods related to library search. It is shown that there is a clear correlation between the nature of any contamination of a spectrum, the basic principle of the transformation or distance measure, and the performance of the identification system. The identification of functionality from low resolution spectra has also been evaluated using several classification methods. It is shown that there is an upper limit to the success of this approach, but also that this can be improved significantly by using a very limited amount of additional information. 10 refs
Yadav, Rajeev; Sengupta, Bhaswati; Sen, Pratik
2014-05-22
The present study elucidates the involvement of conformational fluctuation dynamics during chemically and thermally induced unfolding of human serum albumin (HSA) by fluorescence correlation spectroscopic (FCS) study, time-resolved fluorescence measurements, and circular dichroism (CD) spectroscopic methods. Two fluorescent probes, tetramethylrhodamine-5-maleimide (TMR) and N-(7-dimethylamino-4-methylcoumarin-3-yl) iodoacetamide (DACIA) were used to selectively label the domain I of HSA through the reaction with cys-34 for these studies. The guanidine hydrochloride (GnHCl) induced global structural change of HSA is monitored through its hydrodynamic radius (r(H)) and CD response, which is found to be two step in nature. In FCS experiment, along with the diffusion time component we have observed an exponential relaxation time component (τ(R)) that has been ascribed to the concerted chain dynamics of HSA. Unlike in the global structural change, we found that the τ(R) value changes in a different manner in the course of the unfolding. The dependence of τ(R) on the concentration of GnHCl was best fitted with a four state model, indicating the involvement of two intermediate states during the unfolding process, which were not observed through the CD response and r(H) data. The fluorescence lifetime measurement also supports our observation of intermediate states during the unfolding of HSA. However, no such intermediate states were observed during thermally induced unfolding of HSA.
Optimization of expression and purification of human mortalin (Hsp70): Folding/unfolding analysis
Khan, Mohd Shahnawaz; Ahmed, Anwar; Tabrez, Shams; Islam, Badar ul; Rabbani, Nayyar; Malik, Ajamaluddin; Ismael, Mohamad A.; Alsenaidy, Mohammad A.; Alsenaidy, Abdulrahman M.
2017-12-01
Human mortalin is a Hsp70 mitochondrial protein that plays an essential role in the biogenesis of mitochondria. The deregulation of mortalin expression and its functions could lead to several age-associated disorders and some types of cancers. In the present study, we optimized the expression and purification of recombinant human mortalin by the use of two-step chromatography. Low temperature (18 °C) and 0.5 mM (IPTG) was required for optimum mortalin expression. Chaperone activity of mortalin was assessed by the citrate synthase and insulin protection assay, which suggested their protective role in mitochondria. Folding and unfolding assessments of mortalin were carried out in the presence of guanidine hydrochloride (GdnHCl) by intrinsic fluorescence measurement, ANS (8-analino 1-nephthlene sulfonic acid) binding and CD (circular dichroism) analysis. Under denaturing conditions, mortalin showed decrease in tryptophan fluorescence intensity along with a red shift of 11 nm. Moreover, ANS binding studies illustrated decrease in hydrophobicity. CD measurement of mortalin showed a predominant helical structure. However, the secondary structure was lost at low concentration of GdnHCl (1 M). We present a simple and robust method to produce soluble mortalin and warranted that chaperones are also susceptible to unfolding and futile to maintain protein homeostasis.
Different spectra with the same neutron source
International Nuclear Information System (INIS)
Vega C, H. R.; Ortiz R, J. M.; Hernandez D, V. M.; Martinez B, M. R.; Hernandez A, B.; Ortiz H, A. A.; Mercado, G. A.
2010-01-01
Using as source term the spectrum of a 239 Pu-Be source several neutron spectra have been calculated using Monte Carlo methods. The source term was located in the centre of spherical moderators made of light water, heavy water and polyethylene of different diameters. Also a 239 Pu-Be source was used to measure its neutron spectrum, bare and moderated by water. The neutron spectra were measured at 100 cm with a Bonner spheres spectrometer. Monte Carlo calculations were used to calculate the neutron spectra of bare and water-moderated spectra that were compared with those measured with the spectrometer. Resulting spectra are similar to those found in power plants with PWR, BWR and Candu nuclear reactors. Beside the spectra the dosimetric features were determined. Using moderators and a single neutron source can be produced neutron spectra alike those found in workplaces, this neutron fields can be utilized to calibrate neutron dosimeters and area monitors. (Author)
Energy Technology Data Exchange (ETDEWEB)
David, Mariano G.; Pires, Evandro J.; Magalhaes, Luis A.; Almeida, Carlos E. de; Alves, Carlos F.E., E-mail: marianogd08@gmail.com [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil). Lab. Ciencias Radiologicas; Albuquerque, Marcos A. [Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE/UFRJ), RJ (Brazil). Instituto Alberto Luiz Coimbra; Bernal, Mario A. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Instituto de Fisica Gleb Wataghin; Peixoto, Jose G. [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil)
2012-08-15
This paper focuses on the obtainment, using experimental and Monte Carlo-simulated (MMC) methods, of the photon spectra at various depths and depth-dose deposition curves for x-rays beams used in mammography, obtained on a polymethylmethacrylate (PMMA) breast phantom. Spectra were obtained for 28 and 30 kV quality-beams and the corresponding average energy values (Emed) were calculated. For the experimental acquisition was used a Si-PIN photodiode spectrometer and for the MMC simulations the PENELOPE code was employed. The simulated and the experimental spectra show a very good agreement, which was corroborated by the low differences found between the Emed values. An increase in the Emed values and a strong attenuation of the beam through the depth of the PMMA phantom was also observed. (author)
Redox Thermodynamics of Cytochromes c Subjected to Urea Induced Unfolding
Monari, S.; Ranieri, A.; Di Rocco, G.; van der Zwan, G.; Peressini, S.; Tavagnacco, C.; Millo, D.; Borsari, M.
2009-01-01
The thermodynamics of the electron transfer (ET) process for beef heart and yeast cytochromes c and the Lys72Ala/Lys73Ala/Lys79Ala mutant of the latter species subjected to progressive urea-induced unfolding was determined electrochemically. The results indicate the presence of at least three protein forms which were assigned to a low-temperature and a high-temperature His-Met intermediate species and a bis-histidinate form (although the presence of a His-Lys form cannot be excluded). The muc...
Unfolding of Vortices into Topological Stripes in a Multiferroic Material
Wang, X.; Mostovoy, M.; Han, M. G.; Horibe, Y.; Aoki, T.; Zhu, Y.; Cheong, S.-W.
2014-06-01
Multiferroic hexagonal RMnO3 (R =rare earths) crystals exhibit dense networks of vortex lines at which six domain walls merge. While the domain walls can be readily moved with an applied electric field, the vortex cores so far have been impossible to control. Our experiments demonstrate that shear strain induces a Magnus-type force pulling vortices and antivortices in opposite directions and unfolding them into a topological stripe domain state. We discuss the analogy between this effect and the current-driven dynamics of vortices in superconductors and superfluids.
Solving inverse problems with the unfolding program TRUEE: Examples in astroparticle physics
International Nuclear Information System (INIS)
Milke, N.; Doert, M.; Klepser, S.; Mazin, D.; Blobel, V.; Rhode, W.
2013-01-01
The unfolding program TRUEE is a software package for the numerical solution of inverse problems. The algorithm was first applied in the FORTRAN 77 program RUN. RUN is an event-based unfolding algorithm which makes use of the Tikhonov regularization. It has been tested and compared to different unfolding applications and stood out with notably stable results and reliable error estimation. TRUEE is a conversion of RUN to C++, which works within the powerful ROOT framework. The program has been extended for more user-friendliness and delivers unfolding results which are identical to RUN. Beside the simplicity of the installation of the software and the generation of graphics, there are new functions, which facilitate the choice of unfolding parameters and observables for the user. In this paper, we introduce the new unfolding program and present its performance by applying it to two exemplary data sets from astroparticle physics, taken with the MAGIC telescopes and the IceCube neutrino detector, respectively.
Measurement of charged particle spectra at the LHC at 13 TeV
AUTHOR|(CDS)2094899
The measurement of charged particle spectra is performed for centre-of-mass energy \\sqrt(s) = 13 TeV in experiment ATLAS. It is an inclusive measurement aiming at fast comparison of particle activity between data and theoretical model. Data are acquired with minimal model dependence avoiding unnecessary bias. Various efficiencies and fractions are determined in order to correct reconstructed spectra of tracks in the Inner Detector to distributions of primary particles. Correction of certain distributions involves more sophisticated methods, such as Bayesian unfolding. The corrected distributions are compared to Monte Carlo generators - Pythia 8 (A2 and Monash tunes), Herwig++, EPOS and QGSJET. Though no generator describes measured data perfectly, in many cases the differences are within few percent. The measured average number of charged particles per unit of pseudorapidity is 2.876 ± 0.001922(stat.) ± 0.03526(syst.) and is found to be in a good agreement with EPOS generator. Apart from the analysis, an in...
Experimental characterization of the neutron spectra generated by a high-energy clinical LINAC
Energy Technology Data Exchange (ETDEWEB)
Amgarou, K., E-mail: khalil.amgarou@uab.e [Institut de Radioprotection et de Surete Nucleaire (IRSN), Laboratoire de Metrologie et de Dosimetrie des Neutrons, F-13115 Saint Paul-Lez-Durance (France); Lacoste, V.; Martin, A. [Institut de Radioprotection et de Surete Nucleaire (IRSN), Laboratoire de Metrologie et de Dosimetrie des Neutrons, F-13115 Saint Paul-Lez-Durance (France)
2011-02-11
The production of unwanted neutrons by electron linear accelerators (LINACs) has attracted a special attention since the early 50s. The renewed interest in this topic during the last years is due mainly to the increased use of such machines in radiotherapy. Specially, in most of developing countries where many old teletherapy irradiators, based on {sup 60}Co and {sup 137}Cs radioactive sources, are being replaced with new LINAC units. The main objective of this work is to report the results of an experimental characterization of the neutron spectra generated by a high-energy clinical LINAC. Measurements were carried out, considering four irradiation configurations, by means of our recently developed passive Bonner sphere spectrometer (BSS) using pure gold activation foils as central detectors. This system offers the possibility to measure neutrons over a wide energy range (from thermal up to a few MeV) at pulsed, intense and complex mixed n-{gamma} fields. A two-step unfolding method that combines the NUBAY and MAXED codes was applied to derive the final neutron spectra as well as their associated integral quantities (in terms of total neutron fluence and ambient dose equivalent rates) and fluence-averaged energies.
Ikeuchi, Hiroki; De Raedt, Hans; Bertaina, Sylvain; Miyashita, Seiji
2015-01-01
The calculation of finite temperature electron spin resonance (ESR) spectra for concrete specified crystal configurations is a very important issue in the study of quantum spin systems. Although direct evaluation of the Kubo formula by means of numerical diagonalization yields exact results, memory
International Nuclear Information System (INIS)
Kicinska-Habior, M.; Snover, K.A.; Drebi, Z.; Ye, D.; Kelly, M.; Maj, A.; Trznadel, Z.
1996-01-01
The gamma spectra from the giant dipole resonance (GDR) decay have been investigated. It was assumed that the gamma quanta emitted from GDR origin from statistical emission and Bremsstrahlung. The calculation results are compared with the experimental data from 12 C + 26 Mg and 12 C + 24 Mg reactions
Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.
Directory of Open Access Journals (Sweden)
Hailey R Bureau
Full Text Available Steered Molecular Dynamics (SMD has been seen to provide the potential of mean force (PMF along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD. Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.
Understanding how biodiversity unfolds through time under neutral theory.
Missa, Olivier; Dytham, Calvin; Morlon, Hélène
2016-04-05
Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. © 2016 The Author(s).
Inhibition of the Unfolded Protein Response Mechanism Prevents Cardiac Fibrosis.
Directory of Open Access Journals (Sweden)
Jody Groenendyk
Full Text Available Cardiac fibrosis attributed to excessive deposition of extracellular matrix proteins is a major cause of heart failure and death. Cardiac fibrosis is extremely difficult and challenging to treat in a clinical setting due to lack of understanding of molecular mechanisms leading to cardiac fibrosis and effective anti-fibrotic therapies. The objective in this study was to examine whether unfolded protein response (UPR pathway mediates cardiac fibrosis and whether a pharmacological intervention to modulate UPR can prevent cardiac fibrosis and preserve heart function.We demonstrate here that the mechanism leading to development of fibrosis in a mouse with increased expression of calreticulin, a model of heart failure, stems from impairment of endoplasmic reticulum (ER homeostasis, transient activation of the unfolded protein response (UPR pathway and stimulation of the TGFβ1/Smad2/3 signaling pathway. Remarkably, sustained pharmacologic inhibition of the UPR pathway by tauroursodeoxycholic acid (TUDCA is sufficient to prevent cardiac fibrosis, and improved exercise tolerance.We show that the mechanism leading to development of fibrosis in a mouse model of heart failure stems from transient activation of UPR pathway leading to persistent remodelling of cardiac tissue. Blocking the activation of the transiently activated UPR pathway by TUDCA prevented cardiac fibrosis, and improved prognosis. These findings offer a window for additional interventions that can preserve heart function.
Network Unfolding Map by Vertex-Edge Dynamics Modeling.
Verri, Filipe Alves Neto; Urio, Paulo Roberto; Zhao, Liang
2018-02-01
The emergence of collective dynamics in neural networks is a mechanism of the animal and human brain for information processing. In this paper, we develop a computational technique using distributed processing elements in a complex network, which are called particles, to solve semisupervised learning problems. Three actions govern the particles' dynamics: generation, walking, and absorption. Labeled vertices generate new particles that compete against rival particles for edge domination. Active particles randomly walk in the network until they are absorbed by either a rival vertex or an edge currently dominated by rival particles. The result from the model evolution consists of sets of edges arranged by the label dominance. Each set tends to form a connected subnetwork to represent a data class. Although the intrinsic dynamics of the model is a stochastic one, we prove that there exists a deterministic version with largely reduced computational complexity; specifically, with linear growth. Furthermore, the edge domination process corresponds to an unfolding map in such way that edges "stretch" and "shrink" according to the vertex-edge dynamics. Consequently, the unfolding effect summarizes the relevant relationships between vertices and the uncovered data classes. The proposed model captures important details of connectivity patterns over the vertex-edge dynamics evolution, in contrast to the previous approaches, which focused on only vertex or only edge dynamics. Computer simulations reveal that the new model can identify nonlinear features in both real and artificial data, including boundaries between distinct classes and overlapping structures of data.
Classical Trajectories and Quantum Spectra
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.
DEFF Research Database (Denmark)
Calcutta, Antonello; Jessen, Christian M; Behrens, Manja Annette
2012-01-01
induced by unfolding of an integral membrane protein, namely TFE-induced unfolding of KcsA solubilized by the n-dodecyl ß-d-maltoside (DDM) surfactant is investigated by the recently introduced GPS-NMR (Global Protein folding State mapping by multivariate NMR) (Malmendal et al., PlosONE 5, e10262 (2010......)) along with dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS). GPS-NMR is used as a tool for fast analysis of the protein unfolding processes upon external perturbation, and DLS and SAXS are used for further structural characterization of the unfolding states. The combination allows...
Experimental parameterization of an energy function for the simulation of unfolded proteins
DEFF Research Database (Denmark)
Norgaard, A.B.; Ferkinghoff-Borg, Jesper; Lindorff-Larsen, K.
2008-01-01
The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and e...... and can be applied to a range of experimental data and energy functions including the force fields used in molecular dynamics simulations.......The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle...
International Nuclear Information System (INIS)
Curreri, J.; Costantino, C.; Subudhi, M.; Reich, M.
1983-09-01
Generic floor response spectra were developed for use in the qualification of electrical and mechanical equipment in operating nuclear power plants. The characteristics of 1000 floor response spectra were studied to determine the generic spectra. The procedure developed uses as much or as little information that currently exists at the plant relating to the question of equipment qualification. The general approach was to study the effects on the dynamic characteristics of each of the elements in the chain of events that goes between the loads and the responses. This includes the loads, the soils and the structures. A free-field earthquake response spectra was used to generate horizontal earthquake time histories. The excitation was applied through the soil and into the various structures to produce responses in equipment. An entire range of soil conditions was used with each structure. Actual PWR and BWR - Mark I structural models were used. For each model, the stiffness properties were varied, with the same mass, so as to extend the fundamental base structure natural frequency from 2 cps to 36 cps. The natural frequencies of the structures were varied to obtain maximum response conditions. The actual properties were first used to locate the natural frequencies. The stiffness properties were than varied, with the same mass, to extend the range of the fundamental base structure natural frequency. The intention was to have the coupled structural material frequencies in the vicinity of the peak amplitude frequency content of the excitation spectrum. Particular attention was therefore given to the frequency band between 2 Hz and 4 Hz. A horizontal generic floor response spectra is proposed for the top level of a generic structure. Reduction factors are applied to the peak acceleration for equipment at lower levels
Energy Technology Data Exchange (ETDEWEB)
Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Perera, Ajith [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)
2013-11-07
Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. In this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate
Evolution and thermodynamics of the slow unfolding of hyperstable monomeric proteins
Directory of Open Access Journals (Sweden)
Koga Yuichi
2010-07-01
Full Text Available Abstract Background The unfolding speed of some hyperthermophilic proteins is dramatically lower than that of their mesostable homologs. Ribonuclease HII from the hyperthermophilic archaeon Thermococcus kodakaraensis (Tk-RNase HII is stabilized by its remarkably slow unfolding rate, whereas RNase HI from the thermophilic bacterium Thermus thermophilus (Tt-RNase HI unfolds rapidly, comparable with to that of RNase HI from Escherichia coli (Ec-RNase HI. Results To clarify whether the difference in the unfolding rate is due to differences in the types of RNase H or differences in proteins from archaea and bacteria, we examined the equilibrium stability and unfolding reaction of RNases HII from the hyperthermophilic bacteria Thermotoga maritima (Tm-RNase HII and Aquifex aeolicus (Aa-RNase HII and RNase HI from the hyperthermophilic archaeon Sulfolobus tokodaii (Sto-RNase HI. These proteins from hyperthermophiles are more stable than Ec-RNase HI over all the temperature ranges examined. The observed unfolding speeds of all hyperstable proteins at the different denaturant concentrations studied are much lower than those of Ec-RNase HI, which is in accordance with the familiar slow unfolding of hyperstable proteins. However, the unfolding rate constants of these RNases H in water are dispersed, and the unfolding rate constant of thermophilic archaeal proteins is lower than that of thermophilic bacterial proteins. Conclusions These results suggest that the nature of slow unfolding of thermophilic proteins is determined by the evolutionary history of the organisms involved. The unfolding rate constants in water are related to the amount of buried hydrophobic residues in the tertiary structure.
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
International Nuclear Information System (INIS)
Balasubramanian, K.
1982-01-01
A method is developed for obtaining the spectra of trees of NMR and chemical interests. The characteristic polynomials of branched trees can be obtained in terms of the characteristic polynomials of unbranched trees and branches by pruning the tree at the joints. The unbranched trees can also be broken down further until a tree containing just two vertices is obtained. The effectively reduces the order of the secular determinant of the tree used at the beginning to determinants of orders atmost equal to the number of vertices in the branch containing the largest number of vertices. An illustrative example of a NMR graph is given for which the 22 x 22 secular determinant is reduced to determinants of orders atmost 4 x 4 in just the second step of the algorithm. The tree pruning algorithm can be applied even to trees with no symmetry elements and such a factoring can be achieved. Methods developed here can be elegantly used to find if two trees are cospectral and to construct cospectral trees
Thermal unfolding of a Ca- and Lanthanide-binding protein
Energy Technology Data Exchange (ETDEWEB)
Fahmy, Karim [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Biophysics; Goettfert, M. [Technische Univ. Dresden (Germany); Knoeppel, J.
2017-06-01
The MIIA (metal ion-induced autocleavage)-domain of the protein Vic001052 from the pathogen Vibrio coralliilyticus, comprises 173 amino acids and exhibits Ca-dependent autoproteolytic activity. It shows homology to nodulation proteins which are secreted by Rhizobiacea into plant host cells where they exert Ca-dependent functions. We have studied the structural and energetic aspects of metal protein interactions of the MIIA domain which appear attractive for engineering metal-binding synthetic peptides. Using a non-cleavable MIIA domain construct, we detected very similar structural changes upon binding to Ca{sup 2+} and Eu{sup 3+}. The thermal denaturation of the Ca-bound state was studied by circular dichroism spectroscopy. The metal-bound folded state unfolds reversibly into an unstructured metal-free state similar to the metal-free state at room temperature.
Unfolding and Refolding Embodiment into the Landscape of Ubiquitous Computing
DEFF Research Database (Denmark)
Schick, Lea; Malmborg, Lone
2009-01-01
This paper advocates the future of the body as a distributed and shared embodiment; an unfolded body that doesn’t end at one's skin, but emerges as intercorporeality between bodies and the technological environment. Looking at new tendencies within interaction design and ubiquitous computing to see...... how these are to an increasing extent focusing on sociality, context-awareness, relations, affects, connectedness, and collectivity we will examine how these new technological movements can change our perception of embodiment towards a distributed and shared one. By examining interactive textiles...... as part of a future rising landscape of multi-sensory networks we will exemplify how the new technologies can shutter dichotomies and challenge traditional notions of embodiment and the subject. Finally, we show how this ‘new embodiment’ manifests Deleuze’s philosophy of the body as something unstable...
The Unfolded Protein Response and Cell Fate Control.
Hetz, Claudio; Papa, Feroz R
2018-01-18
The secretory capacity of a cell is constantly challenged by physiological demands and pathological perturbations. To adjust and match the protein-folding capacity of the endoplasmic reticulum (ER) to changing secretory needs, cells employ a dynamic intracellular signaling pathway known as the unfolded protein response (UPR). Homeostatic activation of the UPR enforces adaptive programs that modulate and augment key aspects of the entire secretory pathway, whereas maladaptive UPR outputs trigger apoptosis. Here, we discuss recent advances into how the UPR integrates information about the intensity and duration of ER stress stimuli in order to control cell fate. These findings are timely and significant because they inform an evolving mechanistic understanding of a wide variety of human diseases, including diabetes mellitus, neurodegeneration, and cancer, thus opening up the potential for new therapeutic modalities to treat these diverse diseases. Copyright © 2017 Elsevier Inc. All rights reserved.
Emerging Role of the Unfolded Protein Response in Tumor Immunosurveillance.
Vanacker, Hélène; Vetters, Jessica; Moudombi, Lyvia; Caux, Christophe; Janssens, Sophie; Michallet, Marie-Cécile
2017-07-01
Disruption of endoplasmic reticulum (ER) homeostasis results in ER stress and activation of the unfolded protein response (UPR). This response alleviates cell stress, and is activated in both tumor cells and tumor infiltrating immune cells. The UPR plays a dual function in cancer biology, acting as a barrier to tumorigenesis at the premalignant stage, while fostering cancer maintenance in established tumors. In infiltrating immune cells, the UPR has been involved in both immunosurveillance and immunosuppressive functions. This review aims to decipher the role of the UPR at different stages of tumorigenesis and how the UPR shapes the balance between immunosurveillance and immune escape. This knowledge may improve existing UPR-targeted therapies and the design of novel strategies for cancer treatment. Copyright © 2017 Elsevier Inc. All rights reserved.
The Unfolded Protein Response in Chronic Obstructive Pulmonary Disease.
Kelsen, Steven G
2016-04-01
Accumulation of nonfunctional and potentially cytotoxic, misfolded proteins in chronic obstructive pulmonary disease (COPD) is believed to contribute to lung cell apoptosis, inflammation, and autophagy. Because of its fundamental role as a quality control system in protein metabolism, the "unfolded protein response" (UPR) is of potential importance in the pathogenesis of COPD. The UPR comprises a series of transcriptional, translational, and post-translational processes that decrease protein synthesis while enhancing protein folding capacity and protein degradation. Several studies have suggested that the UPR contributes to lung cell apoptosis and lung inflammation in at least some subjects with human COPD. However, information on the prevalence of the UPR in subjects with COPD, the lung cells that manifest a UPR, and the role of the UPR in the pathogenesis of COPD is extremely limited and requires additional study.
QUALITATIVE INTERPRETATION OF GALAXY SPECTRA
Energy Technology Data Exchange (ETDEWEB)
Sanchez Almeida, J.; Morales-Luis, A. B. [Instituto de Astrofisica de Canarias, E-38205 La Laguna, Tenerife (Spain); Terlevich, R.; Terlevich, E. [Instituto Nacional de Astrofisica, Optica y Electronica, Tonantzintla, Puebla (Mexico); Cid Fernandes, R., E-mail: jos@iac.es, E-mail: abml@iac.es, E-mail: rjt@ast.cam.ac.uk, E-mail: eterlevi@inaoep.mx, E-mail: cid@astro.ufsc.br [Departamento de Fisica-CFM, Universidade Federal de Santa Catarina, P.O. Box 476, 88040-900 Florianopolis, SC (Brazil)
2012-09-10
We describe a simple step-by-step guide to qualitative interpretation of galaxy spectra. Rather than an alternative to existing automated tools, it is put forward as an instrument for quick-look analysis and for gaining physical insight when interpreting the outputs provided by automated tools. Though the recipe is for general application, it was developed for understanding the nature of the Automatic Spectroscopic K-means-based (ASK) template spectra. They resulted from the classification of all the galaxy spectra in the Sloan Digital Sky Survey data release 7, thus being a comprehensive representation of the galaxy spectra in the local universe. Using the recipe, we give a description of the properties of the gas and the stars that characterize the ASK classes, from those corresponding to passively evolving galaxies, to H II galaxies undergoing a galaxy-wide starburst. The qualitative analysis is found to be in excellent agreement with quantitative analyses of the same spectra. We compare the mean ages of the stellar populations with those inferred using the code STARLIGHT. We also examine the estimated gas-phase metallicity with the metallicities obtained using electron-temperature-based methods. A number of byproducts follow from the analysis. There is a tight correlation between the age of the stellar population and the metallicity of the gas, which is stronger than the correlations between galaxy mass and stellar age, and galaxy mass and gas metallicity. The galaxy spectra are known to follow a one-dimensional sequence, and we identify the luminosity-weighted mean stellar age as the affine parameter that describes the sequence. All ASK classes happen to have a significant fraction of old stars, although spectrum-wise they are outshined by the youngest populations. Old stars are metal-rich or metal-poor depending on whether they reside in passive galaxies or in star-forming galaxies.
The Unfolding of Value Sources During Online Business Model Transformation
Directory of Open Access Journals (Sweden)
Nadja Hoßbach
2016-12-01
Full Text Available Purpose: In the magazine publishing industry, viable online business models are still rare to absent. To prepare for the ‘digital future’ and safeguard their long-term survival, many publishers are currently in the process of transforming their online business model. Against this backdrop, this study aims to develop a deeper understanding of (1 how the different building blocks of an online business model are transformed over time and (2 how sources of value creation unfold during this transformation process. Methodology: To answer our research question, we conducted a longitudinal case study with a leading German business magazine publisher (called BIZ. Data was triangulated from multiple sources including interviews, internal documents, and direct observations. Findings: Based on our case study, we nd that BIZ used the transformation process to differentiate its online business model from its traditional print business model along several dimensions, and that BIZ’s online business model changed from an efficiency- to a complementarity- to a novelty-based model during this process. Research implications: Our findings suggest that different business model transformation phases relate to different value sources, questioning the appropriateness of value source-based approaches for classifying business models. Practical implications: The results of our case study highlight the need for online-offline business model differentiation and point to the important distinction between service and product differentiation. Originality: Our study contributes to the business model literature by applying a dynamic and holistic perspective on the link between online business model changes and unfolding value sources.
Immobilized unfolded cytochrome c acts as a catalyst for dioxygen reduction.
Tavagnacco, Claudio; Monari, Stefano; Ranieri, Antonio; Bortolotti, Carlo Augusto; Peressini, Silvia; Borsari, Marco
2011-10-21
Unfolding turns immobilized cytochrome c into a His-His ligated form endowed with catalytic activity towards O(2), which is absent in the native protein. Dioxygen could be used by naturally occurring unfolded cytochrome c as a substrate for the production of partially reduced oxygen species (PROS) contributing to the cell oxidative stress.
Non-leftmost Unfolding in Partial Evaluation of Logic Programs with Impure Predicates
DEFF Research Database (Denmark)
Albert, Elvira; Puebla, German; Gallagher, John Patrick
2006-01-01
-leftmost unfolding steps can result in incorrect results since the independence of the computation rule no longer holds in the presence of impure predicates. Existing proposals allow non-leftmost unfolding steps, but at the cost of accuracy: bindings and failure are not propagated backwards to predicates which...
Comparison of intra-organellar chaperone capacity for dealing with stress-induced protein unfolding
Hageman, Jurre; Vos, Michel J.; van Waarde, Maria A. W. H.; Kampinga, Harm H.
2007-01-01
Molecular chaperones are essential for cells to prevent that partially unfolded proteins form non-functional, toxic aggregates. This requirement is increased when cells experience protein unfolding stresses and such could affect all compartments in the eukaryotic cell. Whether all organelles are
Detection and characterization of partially unfolded oligomers of the SH3 domain of α-Spectrin
Casares, S.; Sadqi, M.; López-Mayorga, O.; Conejero-Lara, F.; van Nuland, N.A.J.
2004-01-01
For the purpose of equilibrium and kinetic folding-unfolding studies, the SH3 domain of α-spectrin (spc-SH3) has long been considered a classic two-state folding protein. In this work we have indeed observed that the thermal unfolding curves of spc-SH3 measured at pH 3.0 by differential scanning
Unfolding Semantics of the Untyped λ-Calculus with lectrec-Calculus with letrec
Rochel, J.
2016-01-01
We investigate the relationship between finite terms in lambda-letrec, the lambda calculus with letrec, and the infinite lambda terms they express. We say that a lambda-letrec term expresses a lambda term if the latter can be obtained as an infinite unfolding of the former. Unfolding is the process
The unfolded protein response has a protective role in yeast models of classic galactosemia
Directory of Open Access Journals (Sweden)
Evandro A. De-Souza
2014-01-01
Full Text Available Classic galactosemia is a human autosomal recessive disorder caused by mutations in the GALT gene (GAL7 in yeast, which encodes the enzyme galactose-1-phosphate uridyltransferase. Here we show that the unfolded protein response pathway is triggered by galactose in two yeast models of galactosemia: lithium-treated cells and the gal7Δ mutant. The synthesis of galactose-1-phosphate is essential to trigger the unfolded protein response under these conditions because the deletion of the galactokinase-encoding gene GAL1 completely abolishes unfolded protein response activation and galactose toxicity. Impairment of the unfolded protein response in both yeast models makes cells even more sensitive to galactose, unmasking its cytotoxic effect. These results indicate that endoplasmic reticulum stress is induced under galactosemic conditions and underscores the importance of the unfolded protein response pathway to cellular adaptation in these models of classic galactosemia.
Longhi, Pietro
In this thesis we develop and apply novel techniques for analyzing BPS spectra of supersymmetric quantum field theories of class S. By a combination of wall-crossing, spectral networks and quiver methods we explore the BPS spectra of higher rank four-dimensional N = 2 super Yang-Mills, uncovering surprising new phenomena. Focusing on the SU(3) case, we prove the existence of wild BPS spectra in field theory, featuring BPS states of higher spin whose degeneracies grow exponentially with the energy. The occurrence of wild BPS states is surprising because it appears to be in tension with physical expectations on the behavior of the entropy as a function of the energy scale. The solution to this puzzle comes from realizing that the size of wild BPS states grows rapidly with their mass, and carefully analyzing the volume-dependence of the entropy of BPS states. We also find some interesting structures underlying wild BPS spectra, such as a Regge-like relation between the maximal spin of a BPS multiplet and the square of its mass, and the existence of a universal asymptotic distribution of spin-j irreps within a multiplet of given charge. We also extend the spectral networks construction by introducing a refinement in the topological classification of 2d-4d BPS states, and identifying their spin with a topological invariant known as the "writhe of soliton paths". A careful analysis of the 2d-4d wall-crossing behavior of this refined data reveals that it is described by motivic Kontsevich-Soibelman transformations, controlled by the Protected Spin Character, a protected deformation of the BPS index encoding the spin of BPS states. Our construction opens the way for the systematic study of refined BPS spectra in class S theories. We apply it to several examples, including ones featuring wild BPS spectra, where we find an interesting relation between spectral networks and certain functional equations. For class S theories of A 1 type, we derive an alternative technique for
International Nuclear Information System (INIS)
Cortes, F.; Cuevas, G.; Tenorio, J.; Rochin, A.L.
2000-01-01
Ab initio calculations, within the frame of Density Functional Theory were carried out on camphene and α-pinene. The 1 H and 13 C shifts were estimated according to the recently developed Sum-Over-States Density Functional Perturbation Theory (SOS-DFPT) as implemented in a modified deMon-KS program. The calculations not only reproduced the observed NMR chemical shifts, quantitatively in the case of 1 H nuclei and qualitatively in the case of 13 C nuclei, but also allow assigning unambiguously the signal on these spectra. (Author)
Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V
2011-11-01
FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.
Vanicek, Jiri
2014-03-01
Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.
Energy Technology Data Exchange (ETDEWEB)
Manrique, John Peter O.; Costa, Alessandro M., E-mail: johnp067@usp.br, E-mail: amcosta@usp.br [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil)
2016-07-01
The spectral distribution of megavoltage X-rays used in radiotherapy departments is a fundamental quantity from which, in principle, all relevant information required for radiotherapy treatments can be determined. To calculate the dose delivered to the patient who make radiation therapy, are used treatment planning systems (TPS), which make use of convolution and superposition algorithms and which requires prior knowledge of the photon fluence spectrum to perform the calculation of three-dimensional doses and thus ensure better accuracy in the tumor control probabilities preserving the normal tissue complication probabilities low. In this work we have obtained the photon fluence spectrum of X-ray of the SIEMENS ONCOR linear accelerator of 6 MV, using an character-inverse method to the reconstruction of the spectra of photons from transmission curves measured for different thicknesses of aluminum; the method used for reconstruction of the spectra is a stochastic technique known as generalized simulated annealing (GSA), based on the work of quasi-equilibrium statistic of Tsallis. For the validation of the reconstructed spectra we calculated the curve of percentage depth dose (PDD) for energy of 6 MV, using Monte Carlo simulation with Penelope code, and from the PDD then calculate the beam quality index TPR{sub 20/10}. (author)
International Nuclear Information System (INIS)
Bandzuch, P.; Morhac, M.; Kristiak, J.
1997-01-01
The study of deconvolution by Van Cittert and Gold iterative algorithms and their use in the processing of experimental spectra of Doppler broadening of the annihilation line in positron annihilation measurement is described. By comparing results from both algorithms it was observed that the Gold algorithm was able to eliminate linear instability of the measuring equipment if one uses the 1274 keV 22 Na peak, that was measured simultaneously with the annihilation peak, for deconvolution of annihilation peak 511 keV. This permitted the measurement of small changes of the annihilation peak (e.g. S-parameter) with high confidence. The dependence of γ-ray-like peak parameters on the number of iterations and the ability of these algorithms to distinguish a γ-ray doublet with different intensities and positions were also studied. (orig.)
Walther, T; Wang, X
2016-05-01
Based on Monte Carlo simulations of X-ray generation by fast electrons we calculate curves of effective sensitivity factors for analytical transmission electron microscopy based energy-dispersive X-ray spectroscopy including absorption and fluorescence effects, as a function of Ga K/L ratio for different indium and gallium containing compound semiconductors. For the case of InGaN alloy thin films we show that experimental spectra can thus be quantified without the need to measure specimen thickness or density, yielding self-consistent values for quantification with Ga K and Ga L lines. The effect of uncertainties in the detector efficiency are also shown to be reduced. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.
Kumar, Vijay; Prakash, Amresh; Pandey, Preeti; Lynn, Andrew M; Hassan, Md Imtaiyaz
2018-05-18
Misfolding and aggregation of Cu, Zn Superoxide dismutase (SOD1) is involved in the neurodegenerative disease, amyotrophic lateral sclerosis. Many studies have shown that metal-depleted, monomeric form of SOD1 displays substantial local unfolding dynamics and is the precursor for aggregation. Here, we have studied the structure and dynamics of different apo monomeric SOD1 variants associated with unfolding and aggregation in aqueous trifluoroethanol (TFE) through experiments and simulation. TFE induces partially unfolded β-sheet-rich extended conformations in these SOD1 variants, which subsequently develops aggregates with fibril-like characteristics. Fibrillation was achieved more easily in disulfide-reduced monomeric SOD1 when compared with wild-type and mutant monomeric SOD1. At higher concentrations of TFE, a native-like structure with the increase in α-helical content was observed. The molecular dynamics simulation results illustrate distinct structural dynamics for different regions of SOD1 variants and show uniform local unfolding of β-strands. The strands protected by the zinc-binding and electrostatic loops were found to unfold first in 20% (v/v) TFE, leading to a partial unfolding of β-strands 4, 5, and 6 which are prone to aggregation. Our results thus shed light on the role of local unfolding and conformational dynamics in SOD1 misfolding and aggregation. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.
Directory of Open Access Journals (Sweden)
Zsolt Mártonfalvi
Full Text Available Titin is a giant elastomeric protein responsible for the generation of passive muscle force. Mechanical force unfolds titin's globular domains, but the exact structure of the overstretched titin molecule is not known. Here we analyzed, by using high-resolution atomic force microscopy, the structure of titin molecules overstretched with receding meniscus. The axial contour of the molecules was interrupted by topographical gaps with a mean width of 27.7 nm that corresponds well to the length of an unfolded globular (immunoglobulin and fibronectin domain. The wide gap-width distribution suggests, however, that additional mechanisms such as partial domain unfolding and the unfolding of neighboring domain multimers may also be present. In the folded regions we resolved globules with an average spacing of 5.9 nm, which is consistent with a titin chain composed globular domains with extended interdomain linker regions. Topographical analysis allowed us to allocate the most distal unfolded titin region to the kinase domain, suggesting that this domain systematically unfolds when the molecule is exposed to overstretching forces. The observations support the prediction that upon the action of stretching forces the N-terminal ß-sheet of the titin kinase unfolds, thus exposing the enzyme's ATP-binding site and hence contributing to the molecule's mechanosensory function.
Unfolding of cytochrome c immobilized on self-assembled monolayers. An electrochemical study
International Nuclear Information System (INIS)
Monari, Stefano; Ranieri, Antonio; Bortolotti, Carlo Augusto; Peressini, Silvia; Tavagnacco, Claudio; Borsari, Marco
2011-01-01
Highlights: → Denaturation involves intermediate and partially unfolded forms. → An unfolded species displaying the haem with Fe coordinated by two His is observed. → Under unfolding conditions the nature of the SAM influences conformation of protein. → Concentration of the unfolding agent affects redox properties of immobilized protein. - Abstract: The electron transfer (ET) process of progressively unfolded bovine cytochrome c immobilized on different self-assembled monolayers (SAMs) was investigated. Insight is gained on the role of the SAM surface on the functionality of the partially unfolded and non-native forms of the adsorbed protein. Direct electrochemical measurements were performed on cytochrome c adsorbed on mercaptopyridine (MP) and mixed 11-mercapto-1-undecanoic acid/11-mercapto-1-undecanol (MUA/MU) at varying temperature, in the presence of urea as unfolding agent. Under strongly unfolding conditions, a non-native form of cytochrome c, in which the methionine ligand is replaced by a histidine, was observed on both MP and MUA/MU SAMs. The E o ' of the native form, in which the haem is axially coordinated by methionine and histidine, slightly shifts to negative values upon increasing urea concentration. However, the non-native bis-histidinate species shows a much lower E o ' value (by approximately 0.4 V) which is by far enthalpic in origin and largely determined by axial ligand swapping. Analysis of the reduction enthalpies and entropies and of the ET rate constants indicate that the nature of the SAM (hydrophilic or anionic) results in changes in the conformational rearrangement of the cytochrome c under unfolding conditions.
Unfolding of cytochrome c immobilized on self-assembled monolayers. An electrochemical study
Energy Technology Data Exchange (ETDEWEB)
Monari, Stefano; Ranieri, Antonio; Bortolotti, Carlo Augusto; Peressini, Silvia [Department of Chemistry, University of Modena and Reggio Emilia, via Campi 183, 41125 Modena (Italy); Tavagnacco, Claudio [Department of Chemistry, University of Trieste, via Giorgieri 1, 34127 Trieste (Italy); Borsari, Marco, E-mail: marco.borsari@unimore.it [Department of Chemistry, University of Modena and Reggio Emilia, via Campi 183, 41125 Modena (Italy)
2011-08-01
Highlights: > Denaturation involves intermediate and partially unfolded forms. > An unfolded species displaying the haem with Fe coordinated by two His is observed. > Under unfolding conditions the nature of the SAM influences conformation of protein. > Concentration of the unfolding agent affects redox properties of immobilized protein. - Abstract: The electron transfer (ET) process of progressively unfolded bovine cytochrome c immobilized on different self-assembled monolayers (SAMs) was investigated. Insight is gained on the role of the SAM surface on the functionality of the partially unfolded and non-native forms of the adsorbed protein. Direct electrochemical measurements were performed on cytochrome c adsorbed on mercaptopyridine (MP) and mixed 11-mercapto-1-undecanoic acid/11-mercapto-1-undecanol (MUA/MU) at varying temperature, in the presence of urea as unfolding agent. Under strongly unfolding conditions, a non-native form of cytochrome c, in which the methionine ligand is replaced by a histidine, was observed on both MP and MUA/MU SAMs. The E{sup o}' of the native form, in which the haem is axially coordinated by methionine and histidine, slightly shifts to negative values upon increasing urea concentration. However, the non-native bis-histidinate species shows a much lower E{sup o}' value (by approximately 0.4 V) which is by far enthalpic in origin and largely determined by axial ligand swapping. Analysis of the reduction enthalpies and entropies and of the ET rate constants indicate that the nature of the SAM (hydrophilic or anionic) results in changes in the conformational rearrangement of the cytochrome c under unfolding conditions.
DEFF Research Database (Denmark)
Fratini, Chiara; Elle, Morten; Jensen, M. B.
2012-01-01
for standardized methods and guidelines to organize transdisciplinary processes where different types of knowledge and perspectives are taken into account. On the basis of the macro-meso-micro pattern inspired by complexity science and transition theory, we developed a conceptual framework to organize processes...... addressing the complexity characterizing urban water management in the context of climate change. In this paper the framework is used to organize a research process aiming at understanding and unfolding urban dynamics for sustainable transition. The final goal is to enable local authorities and utilities...
Highly Perturbed pKa Values in the Unfolded State of Hen Egg White Lysozyme
Bradley, John; O'Meara, Fergal; Farrell, Damien; Nielsen, Jens Erik
2012-01-01
The majority of pKa values in protein unfolded states are close to the amino acid model pKa values, thus reflecting the weak intramolecular interactions present in the unfolded ensemble of most proteins. We have carried out thermal denaturation measurements on the WT and eight mutants of HEWL from pH 1.5 to pH 11.0 to examine the unfolded state pKa values and the pH dependence of protein stability for this enzyme. The availability of accurate pKa values for the folded state of HEWL and separa...
NSDUAZ unfolding package for neutron spectrometry and dosimetry with Bonner spheres
Energy Technology Data Exchange (ETDEWEB)
Vega C, H. R.; Martinez B, M. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Calle Cipres No. 10, Fracc. La Penuela, 98068 Zacatecas (Mexico); Ortiz R, J. M., E-mail: fermineutron@yahoo.com [Universidad Autonoma de Zacatecas, Unidad Academica de Ingenieria Electrica, Av. Ramon Lopez Velarde 801, Col. Centro, 98000 Zacatecas (Mexico)
2011-10-15
NSDUAZ (Neutron Spectrometry and Dosimetry for the Universidad Autonoma de Zacatecas) is a user friendly neutron unfolding package for Bonner sphere spectrometer with {sup 6}Lil(Eu) developed under Lab View environment. Unfolding is carried out using a recursive iterative procedure with the SPUNIT algorithm, where the starting spectrum is obtained from a library initial guess spectrum to start the iterations, the package include a statistical procedure based on the count rates relative to the count rate in the 8 inches-diameter sphere to select the initial spectrum. Neutron spectrum is unfolded in 32 energy groups ranging from 10{sup -8} up to 231.2 MeV. (Author)
Unfolded equations for massive higher spin supermultiplets in AdS{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Buchbinder, I.L. [Department of Theoretical Physics, Tomsk State Pedagogical University,60 Kievskaya Str., Tomsk, 634061 (Russian Federation); National Research Tomsk State University,36 Lenina Ave., Tomsk, 634050 (Russian Federation); Snegirev, T.V. [Department of Theoretical Physics, Tomsk State Pedagogical University,60 Kievskaya Str., Tomsk, 634061 (Russian Federation); Department of Higher Mathematics and Mathematical Physics,National Research Tomsk Polytechnic University, 30 Lenina Ave., Tomsk, 634050 (Russian Federation); Zinoviev, Yu.M. [Department of Theoretical Physics,Institute for High Energy Physics of National Research Center “Kurchatov Institute”, 1 Pobedy Str., Protvino, Moscow Region, 142280 (Russian Federation)
2016-08-10
In this paper we give an explicit construction of unfolded equations for massive higher spin supermultiplets of the minimal (1,0) supersymmetry in AdS{sub 3} space. For that purpose we use an unfolded formulation for massive bosonic and fermionic higher spins and find supertransformations leaving appropriate set of unfolded equations invariant. We provide two general supermultiplets (s,s+1/2) and (s,s−1/2) with arbitrary integer s, as well as a number of lower spin examples.
Multiscale unfolding of real networks by geometric renormalization
García-Pérez, Guillermo; Boguñá, Marián; Serrano, M. Ángeles
2018-06-01
Symmetries in physical theories denote invariance under some transformation, such as self-similarity under a change of scale. The renormalization group provides a powerful framework to study these symmetries, leading to a better understanding of the universal properties of phase transitions. However, the small-world property of complex networks complicates application of the renormalization group by introducing correlations between coexisting scales. Here, we provide a framework for the investigation of complex networks at different resolutions. The approach is based on geometric representations, which have been shown to sustain network navigability and to reveal the mechanisms that govern network structure and evolution. We define a geometric renormalization group for networks by embedding them into an underlying hidden metric space. We find that real scale-free networks show geometric scaling under this renormalization group transformation. We unfold the networks in a self-similar multilayer shell that distinguishes the coexisting scales and their interactions. This in turn offers a basis for exploring critical phenomena and universality in complex networks. It also affords us immediate practical applications, including high-fidelity smaller-scale replicas of large networks and a multiscale navigation protocol in hyperbolic space, which betters those on single layers.
Effects of ubiquilin 1 on the unfolded protein response.
Lu, Alice; Hiltunen, Mikko; Romano, Donna M; Soininen, Hilkka; Hyman, Bradley T; Bertram, Lars; Tanzi, Rudolph E
2009-05-01
Previous studies have implicated the unfolded protein response (UPR) in the pathogenesis of Alzheimer's disease (AD). We previously reported that DNA variants in the ubiquilin 1 (UBQLN1) gene increase the risk for AD. Since UBQLN1 has been shown to play a role in the UPR, we assessed the effects of overexpression and downregulation of UBQLN1 splice variants during tunicamycin-induced ER stress. In addition to previously described transcript variants, TV1 and TV2, we identified two novel transcript variants of UBQLN1 in brain: TV3 (lacking exons 2-4) and TV4 (lacking exon 4). Overexpression of TV1-3, but not TV4 significantly decreased the mRNA induction of UPR-inducible genes, C/EBP homologous protein (CHOP), BiP/GRP78, and protein disulfide isomerase (PDI) during the UPR. Stable overexpression of TV1-3, but not TV4, also significantly decreased the induction of CHOP protein and increased cell viability during the UPR. In contrast, downregulation of UBQLN1 did not affect CHOP mRNA induction, but instead increased PDI mRNA levels. These findings suggest that overexpression UBQLN1 transcript variants TV1-3, but not TV4, exert a protective effect during the UPR by attenuating CHOP induction and potentially increasing cell viability.
Endoplasmic Reticulum Stress, Unfolded Protein Response, and Cancer Cell Fate
Directory of Open Access Journals (Sweden)
Marco Corazzari
2017-04-01
Full Text Available Perturbation of endoplasmic reticulum (ER homeostasis results in a stress condition termed “ER stress” determining the activation of a finely regulated program defined as unfolded protein response (UPR and whose primary aim is to restore this organelle’s physiological activity. Several physiological and pathological stimuli deregulate normal ER activity causing UPR activation, such as hypoxia, glucose shortage, genome instability, and cytotoxic compounds administration. Some of these stimuli are frequently observed during uncontrolled proliferation of transformed cells, resulting in tumor core formation and stage progression. Therefore, it is not surprising that ER stress is usually induced during solid tumor development and stage progression, becoming an hallmark of such malignancies. Several UPR components are in fact deregulated in different tumor types, and accumulating data indicate their active involvement in tumor development/progression. However, although the UPR program is primarily a pro-survival process, sustained and/or prolonged stress may result in cell death induction. Therefore, understanding the mechanism(s regulating the cell survival/death decision under ER stress condition may be crucial in order to specifically target tumor cells and possibly circumvent or overcome tumor resistance to therapies. In this review, we discuss the role played by the UPR program in tumor initiation, progression and resistance to therapy, highlighting the recent advances that have improved our understanding of the molecular mechanisms that regulate the survival/death switch.
The Myocardial Unfolded Protein Response during Ischemic Cardiovascular Disease
Directory of Open Access Journals (Sweden)
Edward B. Thorp
2012-01-01
Full Text Available Heart failure is a progressive and disabling disease. The incidence of heart failure is also on the rise, particularly in the elderly of industrialized societies. This is in part due to an increased ageing population, whom initially benefits from improved, and life-extending cardiovascular therapy, yet ultimately succumb to myocardial failure. A major cause of heart failure is ischemia secondary to the sequence of events that is dyslipidemia, atherosclerosis, and myocardial infarction. In the case of heart failure postmyocardial infarction, ischemia can lead to myocardial cell death by both necrosis and apoptosis. The extent of myocyte death postinfarction is associated with adverse cardiac remodeling that can contribute to progressive heart chamber dilation, ventricular wall thinning, and the onset of loss of cardiac function. In cardiomyocytes, recent studies indicate that myocardial ischemic injury activates the unfolded protein stress response (UPR and this is associated with increased apoptosis. This paper focuses on the intersection of ischemia, the UPR, and cell death in cardiomyocytes. Targeting of the myocardial UPR may prove to be a viable target for the prevention of myocyte cell loss and the progression of heart failure due to ischemic injury.
Unfolded protein response in filamentous fungi-implications in biotechnology.
Heimel, Kai
2015-01-01
The unfolded protein response (UPR) represents a mechanism to preserve endoplasmic reticulum (ER) homeostasis that is conserved in eukaryotes. ER stress caused by the accumulation of potentially toxic un- or misfolded proteins in the ER triggers UPR activation and the induction of genes important for protein folding in the ER, ER expansion, and transport from and to the ER. Along with this adaptation, the overall capacity for protein secretion is markedly increased by the UPR. In filamentous fungi, various approaches to employ the UPR for improved production of homologous and heterologous proteins have been investigated. As the effects on protein production were strongly dependent on the expressed protein, generally applicable strategies have to be developed. A combination of transcriptomic approaches monitoring secretion stress and basic research on the UPR mechanism provided novel and important insight into the complex regulatory cross-connections between UPR signalling, cellular physiology, and developmental processes. It will be discussed how this increasing knowledge on the UPR might stimulate the development of novel strategies for using the UPR as a tool in biotechnology.
The unfolded protein response is required for dendrite morphogenesis
Wei, Xing; Howell, Audrey S; Dong, Xintong; Taylor, Caitlin A; Cooper, Roshni C; Zhang, Jianqi; Zou, Wei; Sherwood, David R; Shen, Kang
2015-01-01
Precise patterning of dendritic fields is essential for the formation and function of neuronal circuits. During development, dendrites acquire their morphology by exuberant branching. How neurons cope with the increased load of protein production required for this rapid growth is poorly understood. Here we show that the physiological unfolded protein response (UPR) is induced in the highly branched Caenorhabditis elegans sensory neuron PVD during dendrite morphogenesis. Perturbation of the IRE1 arm of the UPR pathway causes loss of dendritic branches, a phenotype that can be rescued by overexpression of the ER chaperone HSP-4 (a homolog of mammalian BiP/ grp78). Surprisingly, a single transmembrane leucine-rich repeat protein, DMA-1, plays a major role in the induction of the UPR and the dendritic phenotype in the UPR mutants. These findings reveal a significant role for the physiological UPR in the maintenance of ER homeostasis during morphogenesis of large dendritic arbors. DOI: http://dx.doi.org/10.7554/eLife.06963.001 PMID:26052671
The Unfolded Protein Response in Amelogenesis and Enamel Pathologies
Directory of Open Access Journals (Sweden)
Steven J. Brookes
2017-09-01
Full Text Available During the secretory phase of their life-cycle, ameloblasts are highly specialized secretory cells whose role is to elaborate an extracellular matrix that ultimately confers both form and function to dental enamel, the most highly mineralized of all mammalian tissues. In common with many other “professional” secretory cells, ameloblasts employ the unfolded protein response (UPR to help them cope with the large secretory cargo of extracellular matrix proteins transiting their ER (endoplasmic reticulum/Golgi complex and so minimize ER stress. However, the UPR is a double-edged sword, and, in cases where ER stress is severe and prolonged, the UPR switches from pro-survival to pro-apoptotic mode. The purpose of this review is to consider the role of the ameloblast UPR in the biology and pathology of amelogenesis; specifically in respect of amelogenesis imperfecta (AI and fluorosis. Some forms of AI appear to correspond to classic proteopathies, where pathological intra-cellular accumulations of protein tip the UPR toward apoptosis. Fluorosis also involves the UPR and, while not of itself a classic proteopathic disease, shares some common elements through the involvement of the UPR. The possibility of therapeutic intervention by pharmacological modulation of the UPR in AI and fluorosis is also discussed.
The Unfolded Protein Response in Amelogenesis and Enamel Pathologies.
Brookes, Steven J; Barron, Martin J; Dixon, Michael J; Kirkham, Jennifer
2017-01-01
During the secretory phase of their life-cycle, ameloblasts are highly specialized secretory cells whose role is to elaborate an extracellular matrix that ultimately confers both form and function to dental enamel, the most highly mineralized of all mammalian tissues. In common with many other "professional" secretory cells, ameloblasts employ the unfolded protein response (UPR) to help them cope with the large secretory cargo of extracellular matrix proteins transiting their ER (endoplasmic reticulum)/Golgi complex and so minimize ER stress. However, the UPR is a double-edged sword, and, in cases where ER stress is severe and prolonged, the UPR switches from pro-survival to pro-apoptotic mode. The purpose of this review is to consider the role of the ameloblast UPR in the biology and pathology of amelogenesis; specifically in respect of amelogenesis imperfecta (AI) and fluorosis. Some forms of AI appear to correspond to classic proteopathies, where pathological intra-cellular accumulations of protein tip the UPR toward apoptosis. Fluorosis also involves the UPR and, while not of itself a classic proteopathic disease, shares some common elements through the involvement of the UPR. The possibility of therapeutic intervention by pharmacological modulation of the UPR in AI and fluorosis is also discussed.
Solar Energetic Particle Spectra
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.
Neutron spectra in two beam ports of the TRIGA Mark III reactor
International Nuclear Information System (INIS)
Vega C, H. R.; Hernandez D, V. M.; Aguilar, F.; Paredes, L.; Rivera M, T.
2013-10-01
The neutron spectra have been measured in two beam ports, radial and tangential, of the TRIGA Mark III nuclear reactor from the National Institute of Nuclear Research. Measurements were carried out with the core with mixed fuel (Leu 8.5/20 and Flip Heu 8.5/70). Two reactor powers, 5 and 10 W, were used during neutron spectra measurements using a Bonner sphere spectrometer with a 6 Lil(Eu) scintillator and 2, 3, 5, 8, 10 and 12 inches-diameter high density polyethylene spheres. The neutron spectra were unfolded using the NSDUAZ unfolding code; from each spectrum the total neutron flux, the neutron mean energy and the neutron ambient dose equivalent dose were determined. Measured spectra show fission (E≥ 0.1 MeV), epithermal (from 0.4 eV up to 0.1 MeV) and thermal neutrons (E≤ 0.4 eV). For both reactor powers the spectra in the radial beam port have similar features which are different to the neutron spectrum characteristics in the tangential beam port. (Author)
Neutron spectra in two beam ports of the TRIGA Mark III reactor
Energy Technology Data Exchange (ETDEWEB)
Vega C, H. R.; Hernandez D, V. M. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Cipres No. 10, Fracc. La Penuela, 98060 Zacatecas (Mexico); Aguilar, F.; Paredes, L. [ININ, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico); Rivera M, T., E-mail: fermineutron@yahoo.com [IPN, Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada, Unidad Legaria, Av. Legaria 694, 11500 Mexico D. F. (Mexico)
2013-10-15
The neutron spectra have been measured in two beam ports, radial and tangential, of the TRIGA Mark III nuclear reactor from the National Institute of Nuclear Research. Measurements were carried out with the core with mixed fuel (Leu 8.5/20 and Flip Heu 8.5/70). Two reactor powers, 5 and 10 W, were used during neutron spectra measurements using a Bonner sphere spectrometer with a {sup 6}Lil(Eu) scintillator and 2, 3, 5, 8, 10 and 12 inches-diameter high density polyethylene spheres. The neutron spectra were unfolded using the NSDUAZ unfolding code; from each spectrum the total neutron flux, the neutron mean energy and the neutron ambient dose equivalent dose were determined. Measured spectra show fission (E≥ 0.1 MeV), epithermal (from 0.4 eV up to 0.1 MeV) and thermal neutrons (E≤ 0.4 eV). For both reactor powers the spectra in the radial beam port have similar features which are different to the neutron spectrum characteristics in the tangential beam port. (Author)
Translation of selected reports on neutron spectrum unfolding
International Nuclear Information System (INIS)
Berzonis, M.; Bondars, Kh.Ya.; Taimina, D.
1982-05-01
The paper provides the information needed by users of the SAIPS information system on the neutron cross-section libraries accessible and on the principles upon which they are based. Neutron cross-section integrals in fission and fusion spectra are given. (author)
Neutron spectra produced by moderating an isotopic neutron source
International Nuclear Information System (INIS)
Carrillo Nunnez, Aureliano; Vega Carrillo, Hector Rene
2001-01-01
A Monte Carlo study has been carried out to determine the neutron spectra produced by an isotopic neutron source inserted in moderating media. Most devices used for radiation protection have a response strongly dependent on neutron energy. ISO recommends several neutron sources and monoenergetic neutron radiations, but actual working situations have broad spectral neutron distributions extending from thermal to MeV energies, for instance, near nuclear power plants, medical applications accelerators and cosmic neutrons. To improve the evaluation of the dosimetric quantities, is recommended to calibrate the radiation protection devices in neutron spectra which are nearly like those met in practice. In order to complete the range of neutron calibrating sources, it seems useful to develop several wide spectral distributions representative of typical spectra down to thermal energies. The aim of this investigation was to use an isotopic neutron source in different moderating media to reproduce some of the neutron fields found in practice. MCNP code has been used during calculations, in these a 239PuBe neutron source was inserted in H2O, D2O and polyethylene moderators. Moderators were modeled as spheres and cylinders of different sizes. In the case of cylindrical geometry the anisotropy of resulting neutron spectra was calculated from 0 to 2 . From neutron spectra dosimetric features were calculated. MCNP calculations were validated by measuring the neutron spectra of a 239PuBe neutron source inserted in a H2O cylindrical moderator. The measurements were carried out with a multisphere neutron spectrometer with a 6LiI(Eu) scintillator. From the measurements the neutron spectrum was unfolded using the BUNKIUT code and the UTA4 response matrix. Some of the moderators with the source produce a neutron spectrum close to spectra found in actual applications, then can be used during the calibration of radiation protection devices
Martin, Gary E; Hilton, Bruce D; Irish, Patrick A; Blinov, Kirill A; Williams, Antony J
2007-10-01
Utilization of long-range (1)H--(15)N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired nonhyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to combine (1)H--(13)C GHSQC and (1)H--(15)N GHMBC long-range spectra to yield a (13)C--(15)N HSQC-HMBC chemical shift correlation spectrum that could not be acquired in a reasonable period of time without resorting to (15)N-labeled molecules. We now report the unsymmetrical indirect covariance processing of (1)H--(13)C GHMBC and (1)H--(15)N IMPEACH spectra to afford a (13)C--(15)N HMBC-IMPEACH spectrum that has the potential to span as many as six to eight bonds. Correlations for carbon resonances long-range coupled to a protonated carbon in the (1)H--(13)C HMBC spectrum are transferred via the long-range (1)H--(15)N coupling pathway in the (1)H--(15)N IMPEACH spectrum to afford a much broader range of correlation possibilities in the (13)C--(15)N HMBC-IMPEACH correlation spectrum. The indole alkaloid vincamine is used as a model compound to illustrate the application of the method. (c) 2007 John Wiley & Sons, Ltd.
Porchelvi, E. Elamurugu; Muthu, S.
2015-01-01
The thiosemicarbazone compound, Salicylaldehyde p-methylphenylthiosemicarbazone (abbreviated as SMPTSC) was synthesized and characterized by FTIR, FT-Raman and UV. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31++G(d,p) basis set. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. Thearomaticities of the phenyl rings were studied using the standard harmonic oscillator model of aromaticity (HOMA) index. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions are studied by density of energy states (DOSs).
Mo, Yuxiang; Gao, Shuming; Dai, Zuyang; Li, Hua
2013-06-01
We report a combined experimental and theoretical study on the vibronic structure of CH_3F^+. The results show that the tunneling splittings of vibrational energy levels occur in CH_3F^+ due to the Jahn-Teller effect. Experimentally, we have measured a high resolution ZEKE spectrum of CH_3F up to 3500 cm^-^1 above the ground state. Theoretically, we performed an ab initio calculation based on the diabatic model. The adiabatic potential energy surfaces (APES) of CH_3F^+ have been calculated at the MRCI/CAS/avq(t)z level and expressed by Taylor expansions with normal coordinates as variables. The energy gradients for the lower and upper APES, the derivative couplings between them and also the energies of the APES have been used to determine the coefficients in the Taylor expansion. The spin-vibronic energy levels have been calculated by accounting all six vibrational modes and their couplings. The experimental ZEKE spectra were assigned based on the theoretical calculations. W. Domcke, D. R. Yarkony, and H. Köpple (Eds.), Conical Intersections: Eletronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004). M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).