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Sample records for method uv spectra

  1. UV-vis spectra as an alternative to the Lowry method for quantify hair damage induced by surfactants.

    Science.gov (United States)

    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.

  2. Defects in UV-vis-NIR reflectance spectra as method for forgery detections in writing documents

    Energy Technology Data Exchange (ETDEWEB)

    Somma, F; Aloe, P; Schirripa Spagnolo, G

    2010-11-01

    Documents have taken up a very important place in our society. Frauds committed in connection with documents are not at all uncommon, and, in fact, represent a very large domain of the forensic science called 'questioned documents'. In the field of forensic examination of questioned documents, the legitimacy of an ink entry is often an essential question. A common type of forgery consists in materially altering an existing writing or adding a new writing. These changes can be characterized by means of optical spectroscopy. The aim of this work is to perform the UV-vis-NIR reflectance spectrophotometry to analyze a range of blue and black commercial ballpoint pens, in order to investigate the discriminating abilities of the different inks found on the same document.

  3. Interrelating meteorite and asteroid spectra at UV-Vis-NIR wavelengths using novel multiple-scattering methods

    Science.gov (United States)

    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).

  4. UV spectra, bombs, and the solar atmosphere

    OpenAIRE

    Judge, Philip G.

    2015-01-01

    A recent analysis of UV data from the Interface Region Imaging Spectrograph {\\em IRIS} reports plasma "bombs" with temperatures near \\hot{} within the solar photosphere. This is a curious result, firstly because most bomb plasma pressures $p$ (the largest reported case exceeds $10^3$ dyn~cm$^{-2}$) fall well below photospheric pressures ($> 7\\times10^3$), and secondly, UV radiation cannot easily escape from the photosphere. In the present paper the {\\em IRIS} data is independently analyzed. I...

  5. Benchmark studies of UV-vis spectra simulation for cinnamates with UV filter profile.

    Science.gov (United States)

    Garcia, Ricardo D'A; Maltarollo, Vinícius G; Honório, Káthia M; Trossini, Gustavo H G

    2015-06-01

    Skin cancer is a serious public health problem worldwide, being incident over all five continents and affecting an increasing number of people. As sunscreens are considered an important preventive measure, studies to develop better and safer sunscreens are crucial. Cinnamates are UVB filters with good efficiency and cost-benefit, therefore, their study could lead to the development of new UV filters. A benchmark to define the most suitable density functional theory (DFT) functional to predict UV-vis spectra for ethylhexyl methoxycinnamate was performed. Time-dependent DFT (TD-DFT) calculations were then carried out [B3LYP/6-311 + G(d,p) and B3P86/6-311 + G(d,p) in methanol environment] for seven cinammete derivatives implemented in the Gaussian 03 package. All DFT/TD-DFT simulations were performed after a conformational search with the Monte-Carlo method and MMFF94 force field. B3LYP and B3P86 functionals were better at reproducing closely the experimental spectra of ethylhexyl methoxycinnamate. Calculations of seven cinnamates showed a λmax of around 310 nm, corroborating literature reports. It was observed that the energy for the main electronic transition was around 3.95 eV and could be explained by electron delocalization on the aromatic ring and ester group, which is important to UV absorption. The methodology employed proved to be suitable for determination of the UV spectra of cinnamates and could be used as a tool for the development of novel UV filters.

  6. Electronic structure and UV spectra of N-arylthio-1,4-benzoquinone imines

    International Nuclear Information System (INIS)

    Pirozhenko, V.V.; Boldeskul, I.E.; Kolesnikov, V.T.; Vid, L.V.; Kuz'menko, L.O.

    1986-01-01

    The electronic structure of N-arylthio-1,4-benzoquinone imines (II) was studied by quantum-chemical methods (CNDO/2). It was shown that the special characteristics of the reactivity of the compounds in reaction with chlorine compared with sulfenylketimines R 2 C=N-S-Ar not containing a quinonoid ring may be due to the different nature of the lowest unoccupied molecular orbitals (LUMO). The UV spectra of compounds (II) were investigated. In the visible region the spectra of all the compounds contain strong absorption (R 1 = R 2 = R 3 = R 4 = R 5 = H, λ/sub m/ = 433 nm, epsilon/sub m/ = 2.12 x 10 4 liters/mole x cm), due to intramolecular charge transfer from the sulfur atom to the quinonoid fragment of the molecule. It was established that there is a linear relation between the energy of the transition and the σ + constants of the substituents in the aryl fragment. The assignment of the transitions was confirmed by calculations of the UV spectra of N-arylthio-1,4-benzoquinone imines by the PPP method. Comparison of the UV spectra of these compounds with the UV spectra of N-arylsulfonyl-1,4-benzoquinone imines makes it possible to conclude that the sulfur atom of the SO 2 group, unlike the divalent sulfur atom, is not capable of transmitting the electronic effects of the substituents from one part of the molecule to the other

  7. Prediction of UV spectra and UV-radiation damage in actual plasma etching processes using on-wafer monitoring technique

    International Nuclear Information System (INIS)

    Jinnai, Butsurin; Fukuda, Seiichi; Ohtake, Hiroto; Samukawa, Seiji

    2010-01-01

    UV radiation during plasma processing affects the surface of materials. Nevertheless, the interaction of UV photons with surface is not clearly understood because of the difficulty in monitoring photons during plasma processing. For this purpose, we have previously proposed an on-wafer monitoring technique for UV photons. For this study, using the combination of this on-wafer monitoring technique and a neural network, we established a relationship between the data obtained from the on-wafer monitoring technique and UV spectra. Also, we obtained absolute intensities of UV radiation by calibrating arbitrary units of UV intensity with a 126 nm excimer lamp. As a result, UV spectra and their absolute intensities could be predicted with the on-wafer monitoring. Furthermore, we developed a prediction system with the on-wafer monitoring technique to simulate UV-radiation damage in dielectric films during plasma etching. UV-induced damage in SiOC films was predicted in this study. Our prediction results of damage in SiOC films shows that UV spectra and their absolute intensities are the key cause of damage in SiOC films. In addition, UV-radiation damage in SiOC films strongly depends on the geometry of the etching structure. The on-wafer monitoring technique should be useful in understanding the interaction of UV radiation with surface and in optimizing plasma processing by controlling UV radiation.

  8. A Simple Spreadsheet Program to Simulate and Analyze the Far-UV Circular Dichroism Spectra of Proteins

    Science.gov (United States)

    Abriata, Luciano A.

    2011-01-01

    A simple algorithm was implemented in a spreadsheet program to simulate the circular dichroism spectra of proteins from their secondary structure content and to fit [alpha]-helix, [beta]-sheet, and random coil contents from experimental far-UV circular dichroism spectra. The physical basis of the method is briefly reviewed within the context of…

  9. Effects of UV radiation on the UV-VIS absorption spectra of the EAGLE's medium components

    International Nuclear Information System (INIS)

    Bollmann, G.; Redmann, K.

    1990-01-01

    The impact of ultraviolet light on uv/vis absorption spectra of selected individual components of the cell breeding medium according to Eagle (MEM) was investigated. The strongest alterations of light absorption were detected in L-phenylalanin, L-tyrosin and L-tryptophane. Thus, the absorption behaviour of the Eagle (MEM) medium changed post radiationem may be attributed to spectrophotometric alterations of absorption in aromatic amino acids. The results are discussed with regard to the effect on the surface charge of erythrocytes. (author)

  10. Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

    Science.gov (United States)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Measurements of impurity spectra using UV/visible spectroscopic system in a GAMMA 10 plasma

    International Nuclear Information System (INIS)

    Matama, K.; Yoshikawa, M.; Kobayashi, T.; Kubota, Y.; Cho, T.

    2006-01-01

    Impurity spectra have been measured and identified using a newly designed ultraviolet and visible (UV/visible) spectroscopic system in the tandem mirror GAMMA 10. It is constructed using two spectrometers to obtain an entire wavelength range of UV/visible impurity spectra with a high wavelength resolution in one plasma shot. We successfully obtained the emission intensities of the radiation spectra in detail and information on the time-varying population densities of the impurities. We evaluate radiation loss from the GAMMA 10 plasma in the UV/visible range; further we estimate the electron density and temperature after applying the measured spectral intensity to a collisional-radiative model

  12. The role of DNA polymerase {iota} in UV mutational spectra

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jun-Hyuk [Division of Biology, Beckman Research Institute, City of Hope, Duarte, CA 91010 (United States); Besaratinia, Ahmad [Division of Biology, Beckman Research Institute, City of Hope, Duarte, CA 91010 (United States); Lee, Dong-Hyun [Division of Biology, Beckman Research Institute, City of Hope, Duarte, CA 91010 (United States); Lee, Chong-Soon [Department of Biochemistry, College of Natural Sciences, Yeungnam University, Gyongsan 712-749 (Korea, Republic of); Pfeifer, Gerd P. [Division of Biology, Beckman Research Institute, City of Hope, Duarte, CA 91010 (United States)]. E-mail: gpfeifer@coh.org

    2006-07-25

    UVB (280-320 nm) and UVC (200-280 nm) irradiation generate predominantly cyclobutane pyrimidine dimers (CPDs) and (6-4) photoproducts in DNA. CPDs are thought to be responsible for most of the UV-induced mutations. Thymine-thymine CPDs, and probably also CPDs containing cytosine, are replicated in vivo in a largely accurate manner by a DNA polymerase {eta} (Pol {eta}) dependent process. Pol {eta} is a DNA damage-tolerant and error-prone DNA polymerase encoded by the POLH (XPV) gene in humans. Another member of the Y family of error-prone DNA polymerases is POLI encoding DNA polymerase iota (Pol {iota}). In order to clarify the specific role of Pol {iota} in UV mutagenesis, we have used an siRNA knockdown approach in combination with a supF shuttle vector which replicates in mammalian cells, similar as we have previously done for Pol {eta}. Synthetic RNA duplexes were used to efficiently inhibit Pol {iota} expression in 293T cells. The supF shuttle vector was irradiated with 254 nm UVC and replicated in 293T cells in presence of anti-Pol {iota} siRNA. Surprisingly, there was a consistent reduction of recovered plasmid from cells with Pol {iota} knockdown and this was independent of UV irradiation of the plasmid. The supF mutant frequency was unchanged in the siRNA knockdown cells relative to control cells confirming that Pol {iota} does not play an important role in UV mutagenesis. UV-induced supF mutants were sequenced from siRNA-treated cells and controls. Neither the type of mutations nor their distribution along the supF gene were significantly different between controls and siRNA knockdown cells and were predominantly C to T and CC to TT transitions at dipyrimidine sites. These results show that Pol {iota} has no significant role in UV lesion bypass and mutagenesis in vivo and provides some initial data suggesting that this polymerase may be involved in replication of extrachromosomal DNA.

  13. Theoretical UV absorption spectra of hydrodynamically escaping O2/CO2-rich exoplanetary atmospheres

    International Nuclear Information System (INIS)

    Gronoff, G.; Mertens, C. J.; Norman, R. B.; Maggiolo, R.; Wedlund, C. Simon; Bell, J.; Bernard, D.; Parkinson, C. J.; Vidal-Madjar, A.

    2014-01-01

    Characterizing Earth- and Venus-like exoplanets' atmospheres to determine if they are habitable and how they are evolving (e.g., equilibrium or strong erosion) is a challenge. For that endeavor, a key element is the retrieval of the exospheric temperature, which is a marker of some of the processes occurring in the lower layers and controls a large part of the atmospheric escape. We describe a method to determine the exospheric temperature of an O 2 - and/or CO 2 -rich transiting exoplanet, and we simulate the respective spectra of such a planet in hydrostatic equilibrium and hydrodynamic escape. The observation of hydrodynamically escaping atmospheres in young planets may help constrain and improve our understanding of the evolution of the solar system's terrestrial planets' atmospheres. We use the dependency of the absorption spectra of the O 2 and CO 2 molecules on the temperature to estimate the temperature independently of the total absorption of the planet. Combining two observables (two parts of the UV spectra that have a different temperature dependency) with the model, we are able to determine the thermospheric density profile and temperature. If the slope of the density profile is inconsistent with the temperature, then we infer the hydrodynamic escape. We address the question of the possible biases in the application of the method to future observations, and we show that the flare activity should be cautiously monitored to avoid large biases.

  14. Differentiation of tea varieties using UV-Vis spectra and pattern recognition techniques

    Science.gov (United States)

    Palacios-Morillo, Ana; Alcázar, Ángela.; de Pablos, Fernando; Jurado, José Marcos

    2013-02-01

    Tea, one of the most consumed beverages all over the world, is of great importance in the economies of a number of countries. Several methods have been developed to classify tea varieties or origins based in pattern recognition techniques applied to chemical data, such as metal profile, amino acids, catechins and volatile compounds. Some of these analytical methods become tedious and expensive to be applied in routine works. The use of UV-Vis spectral data as discriminant variables, highly influenced by the chemical composition, can be an alternative to these methods. UV-Vis spectra of methanol-water extracts of tea have been obtained in the interval 250-800 nm. Absorbances have been used as input variables. Principal component analysis was used to reduce the number of variables and several pattern recognition methods, such as linear discriminant analysis, support vector machines and artificial neural networks, have been applied in order to differentiate the most common tea varieties. A successful classification model was built by combining principal component analysis and multilayer perceptron artificial neural networks, allowing the differentiation between tea varieties. This rapid and simple methodology can be applied to solve classification problems in food industry saving economic resources.

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

    Science.gov (United States)

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

    2007-01-01

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

  16. First Derivative UV Spectra of Surface Water as a Monitor of Chlorination in Drinking Water Treatment

    Directory of Open Access Journals (Sweden)

    V. Zitko

    2001-01-01

    Full Text Available Many countries require the presence of free chlorine at about 0.1 mg/l in their drinking water supplies. For various reasons, such as cast-iron pipes or long residence times in the distribution system, free chlorine may decrease below detection limits. In such cases it is important to know whether or not the water was chlorinated or if nonchlorinated water entered the system by accident. Changes in UV spectra of natural organic matter in lakewater were used to assess qualitatively the degree of chlorination in the treatment to produce drinking water. The changes were more obvious in the first derivative spectra. In lakewater, the derivative spectra have a maximum at about 280 nm. This maximum shifts to longer wavelengths by up to 10 nm, decreases, and eventually disappears with an increasing dose of chlorine. The water treatment system was monitored by this technique for over 1 year and changes in the UV spectra of water samples were compared with experimental samples treated with known amounts of chlorine. The changes of the UV spectra with the concentration of added chlorine are presented. On several occasions, water, which received very little or no chlorination, may have entered the drinking water system. The results show that first derivative spectra are potentially a tool to determine, in the absence of residual chlorine, whether or not surface water was chlorinated during the treatment to produce potable water.

  17. Retrieval of vertical concentration profiles from OSIRIS UV-visible limb spectra

    International Nuclear Information System (INIS)

    Strong, K.; Joseph, B.M.; Dosanjh, R.; McDade, I.C.; McLinden, C.A.; McConnell, J.C.; Stegman, J.; Murtagh, D.P.; Llewellyn, E.J.

    2002-01-01

    The OSIRIS instrument, launched on the Odin satellite in February 2001, includes an optical spectrograph that will record UV-visible spectra of sunlight scattered from the limb over a range of tangent heights. These spectra will be used to retrieve vertical profiles of ozone, NO 2 , OC1O, BrO, NO 3 , O 2 , and aerosols, for the investigation of both stratospheric and mesospheric processes, particularly those related to ozone chemistry. In this work, the retrieval of vertical profiles of trace-gas concentrations from OSIRIS limb-radiance spectra is described. A forward model has been developed to simulate these spectra, and it consists of a single-scattering radiative-transfer model with partial spherical geometry, trace-gas absorption, Mic scattering by stratospheric aerosols, a Lambertian surface contribution, and OSIRIS instrument response and noise. Number-density profiles have been retrieved by using optimal estimation (OE) to combine an a priori profile with the information from sets of synthetic 'measurements'. For ozone, OE has been applied both to limb radiances at one or more discrete wavelengths and to effective-column abundances retrieved over a broad spectral range using differential optical absorption spectroscopy (DOAS). The results suggest that, between 15 and 35 km, ozone number densities can be retrieved to 10% accuracy or better on 1 and 2 km grids and to 5% on a 5 km grid. The combined DOAS-OE approach has also been used to retrieve NO 2 number densities, yielding 13% accuracy or better for altitudes from 18 to 36 km (in a 2 km grid. Differential optical absorption spectroscopy - optimal estimation retrievals of BrO and OC1O reproduce the true profiles above 15 km in the noise-free case, but the quality of the retrievals is highly sensitive to noise on the simulated OSIRIS spectra because of the weak absorption of these two gases. The development of inversion methods for the retrieval of trace-gas concentrations from OSIRIS spectra is continuing

  18. 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

  19. Extending the McDonald Observatory Serendipitous Survey of UV/Blue Asteroid Spectra

    Science.gov (United States)

    Vilas, Faith; Cochran, A. L.

    1999-01-01

    Moderate resolution asteroid spectra in the 350 - 650 nm spectral range acquired randomly over many years (Cochran and Vilas, Icarus v 127, 121, 1997) identified absorption features in spectra of some of the asteroids. A feature centered at 430 nm was identified in the spectra of some low-albedo asteroids (C class and subclass), similar to the feature identified by Vilas et al. (Icarus, v. 102, 225,1993) in other low-albedo asteroid spectra and attributed to a ferric iron spin-forbidden transition in iron alteration minerals such as jarosite. Features at 505 nm and 430 nm were identified in the spectrum of 4 Vesta. The 505-nm feature is highly diagnostic of the amount and form of calcium in pyroxenes. This suggested further research on the sharpness and spectral placement of this feature in the spectra of Vesta and Vestoids (e.g., Cochran and Vilas, Icarus v. 134, 207, 1998). In 1997 and 1998, additional UV/blue spectra were obtained at the 2.7-m Harlan J. Smith telescope with a facility cassegrain spectrograph. These included spectra of low-albedo asteroids, the R-class asteroid 349 Dembowska, and the M-class asteroid 135 Hertha. These spectra will be presented and identified features will be discussed.

  20. Diagnostic spectroscopic and computer-aided evaluation of malignancy from UV/VIS spectra of clear pleural effusions

    Science.gov (United States)

    Jevtić, Dubravka R.; Avramov Ivić, Milka L.; Reljin, Irini S.; Reljin, Branimir D.; Plavec, Goran I.; Petrović, Slobodan D.; Mijin, Dušan Ž.

    2014-06-01

    The automated, computer-aided method for differentiation and classification of malignant (M) from benign (B) cases, by analyzing the UV/VIS spectra of pleural effusions is described. It was shown that by two independent objective features, the maximum of Katz fractal dimension (KFDmax) and the area under normalized UV/VIS absorbance curve (Area), highly reliable M-B classification is possible. In the Area-KFDmax space M and B samples are linearly separable permitting thus the use of linear support vector machine as a classification tool. By analyzing 104 samples of UV/VIS spectra of pleural effusions (88 M and 16 B) collected from patients at the Clinic for Lung Diseases and Tuberculosis, Military Medical Academy in Belgrade, the accuracy of 95.45% for M cases and 100% for B cases are obtained by using the proposed method. It was shown that by applying some modifications, which are suggested in the paper, the accuracy of 100% for M cases can be reached.

  1. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

  2. First performance results of two novel spectroradiometers developed for fast scanning of solar spectra UV irradiance

    Science.gov (United States)

    Feister, Uwe; Kaifel, Anton K.; Grewe, Rolf-Dieter; Kaptur, Jasmine; Reutter, Oliver; Wohlfart, Michael; Gericke, Klaus

    2003-11-01

    Two recently developed different types of fast spectroradiometers measuring solar UV irradiance have been compared in a field campaign: i) the UV spectroradiometer on filter model basis (UV-SPRAFIMO) and ii) the modified version of the spectroradiometer SPECTRO 320D by Instrument Systems. The all-weather UV-SPRAFIMO instrument combines a UV filter radiometer with 5 narrow-band (FBHM ~ 2.0 to 2.5 nm) filters centered within +/- 0.01 nm at 303.5, 309.0, 314.5, 327.0 and 387.0 nm, and an advanced neural network-based model. It allows up to 5 measurements per second to be taken that are averaged within time intervals between 5 and 30 s. The neural networks model that is embedded in the PC-based processing software converts the 5 measured irradiances into a full spectrum from 280 to 450 nm at small wavelength steps (>= 0.05 nm). These spectra can be convoluted with user-defined slit function and integrated to broad-band and action-spectra-weighted irradiance values. Users can access the data stored in the internal data logger by a serial RS232 interface or by a modem and display them on a PC-based Graphical User Interface. The spectroradiometer SPECTRO320D consists of a grating double monochromator with a cooled (-20°C) PMT receiver. The modified instrument version run by DWD uses a Schreder type cosine diffuser that directs the solar global irradiance via quartz fiber optics onto the spectroradiometer's entrance slit. The spectroradiometer used at the campaign was installed in a thermostatted (22 +/- 0.02)°C aluminum box. The modified instrument version performs a spectral scan over the whole UV region in two subsequent parts, with a lower speed in the UV-B than in the UV-A to account for the exponential changes of solar irradiance with increasing wavelengths in the UV-B and for the almost linear change in the UV-A region. In the configuration applied in the comparison, i.e. wavelength steps of 0.2 nm within the scan range from 290 nm to 450 nm, the resulting scan

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

    Science.gov (United States)

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

    2014-02-01

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

  4. UV spectra and OH-oxidation kinetics of gaseous phase morpholinic compounds

    KAUST Repository

    Rachidi, Mariam El

    2014-05-01

    This paper presents an experimental study of the UV spectra as well as the kinetics of gaseous phase OH-oxidation of morpholine, N-formylmorpholine (NFM) and N-acetlymorpholine (NAM). The spectra recorded using a UV spectrometer in the spectral range 200-280nm show that the analytes mainly absorb at wavelengths less than 280nm. This indicates that their photolysis potential in the troposphere is insignificant. Meanwhile, the OH-reactivity of these analytes was studied using a triple-jacket 2m long reactor equipped with a multi-reflection system and coupled to an FTIR spectrometer. The experiments were carried out at 295 and 313K for the amine and amides, respectively. The study was conducted in the relative mode using isoprene and benzaldehyde as reference compounds. The rate constants obtained are 14.0±1.9, 4.0±1.1 and 3.8±1.0 (in units of 10-11cm3molecule-1s-1) for morpholine, NFM and NAM respectively. These results are discussed in terms of reactivity and compared to those obtained for other oxy-nitrogenated species. In addition, the determined rate constants are used to estimate effective atmospheric lifetimes of the investigated morpholinic compounds with respect to reaction with OH radicals. © 2014 Elsevier Ltd.

  5. UV spectra and OH-oxidation kinetics of gaseous phase morpholinic compounds

    KAUST Repository

    Rachidi, Mariam El; El Masri, A.; Roth, E.; Chakir, A.

    2014-01-01

    This paper presents an experimental study of the UV spectra as well as the kinetics of gaseous phase OH-oxidation of morpholine, N-formylmorpholine (NFM) and N-acetlymorpholine (NAM). The spectra recorded using a UV spectrometer in the spectral range 200-280nm show that the analytes mainly absorb at wavelengths less than 280nm. This indicates that their photolysis potential in the troposphere is insignificant. Meanwhile, the OH-reactivity of these analytes was studied using a triple-jacket 2m long reactor equipped with a multi-reflection system and coupled to an FTIR spectrometer. The experiments were carried out at 295 and 313K for the amine and amides, respectively. The study was conducted in the relative mode using isoprene and benzaldehyde as reference compounds. The rate constants obtained are 14.0±1.9, 4.0±1.1 and 3.8±1.0 (in units of 10-11cm3molecule-1s-1) for morpholine, NFM and NAM respectively. These results are discussed in terms of reactivity and compared to those obtained for other oxy-nitrogenated species. In addition, the determined rate constants are used to estimate effective atmospheric lifetimes of the investigated morpholinic compounds with respect to reaction with OH radicals. © 2014 Elsevier Ltd.

  6. Psyche's UV Reflectance Spectra: Exploring the origins of the largest exposed-core metallic asteroid

    Science.gov (United States)

    Becker, Tracy

    2016-10-01

    (16) Psyche is the largest of the M-class asteroids, and is presumed to be the exposed core of a differentiated asteroid stripped of its mantle through hit-and-run collisions. However, other origins for Psyche have been proposed, including that it formed from a highly-reduced, metal rich material in the inner solar system or that its surface is olivine that has been space weathered. If (16) Psyche is an exposed core, then studying its properties enhances our understanding of the cores of all terrestrial planets, including the Earth's. If it accreted in the inner part of the solar system and was later injected into the asteroid belt, then Psyche sheds light on the conditions and subsequent evolution of the early solar system. Lastly, if Psyche is weathered olivine, then olivine may be more abundant in the solar system than currently measured, rectifying the so-called Great Dunite Shortage. Our program to obtain high-resolution UV spectra of Psyche with the COS G140L mode and the STIS NUV MAMA G230L mode to measure spectral signatures between 90 - 315 nm is designed to distinguish between the 3 hypothesized cases. These observations will enable identification of absorption bands, especially Fe-O charge transfer bands and will be sensitive to spectral blueing that occurs at UV wavelengths for space-weathered objects. When combined, the presence of these UV features, or not, provides a novel test of Psyche formation theories.

  7. Theoretical UV absorption spectra of hydrodynamically escaping O{sub 2}/CO{sub 2}-rich exoplanetary atmospheres

    Energy Technology Data Exchange (ETDEWEB)

    Gronoff, G.; Mertens, C. J.; Norman, R. B. [NASA LaRC, Hampton, VA (United States); Maggiolo, R. [BIRA-IASB, Avenue Circulaire 3, 1180 Brussels (Belgium); Wedlund, C. Simon [Aalto University School of Electrical Engineering Department of Radio Science and Engineering, P.O. Box 13000, FI-00076 Aalto (Finland); Bell, J. [National Institute of Aerospace, Hampton, VA (United States); Bernard, D. [IPAG, Grenoble (France); Parkinson, C. J. [University of Michigan, MI (United States); Vidal-Madjar, A., E-mail: Guillaume.P.Gronoff@nasa.gov [Observatoire de Paris, Paris (France)

    2014-06-20

    Characterizing Earth- and Venus-like exoplanets' atmospheres to determine if they are habitable and how they are evolving (e.g., equilibrium or strong erosion) is a challenge. For that endeavor, a key element is the retrieval of the exospheric temperature, which is a marker of some of the processes occurring in the lower layers and controls a large part of the atmospheric escape. We describe a method to determine the exospheric temperature of an O{sub 2}- and/or CO{sub 2}-rich transiting exoplanet, and we simulate the respective spectra of such a planet in hydrostatic equilibrium and hydrodynamic escape. The observation of hydrodynamically escaping atmospheres in young planets may help constrain and improve our understanding of the evolution of the solar system's terrestrial planets' atmospheres. We use the dependency of the absorption spectra of the O{sub 2} and CO{sub 2} molecules on the temperature to estimate the temperature independently of the total absorption of the planet. Combining two observables (two parts of the UV spectra that have a different temperature dependency) with the model, we are able to determine the thermospheric density profile and temperature. If the slope of the density profile is inconsistent with the temperature, then we infer the hydrodynamic escape. We address the question of the possible biases in the application of the method to future observations, and we show that the flare activity should be cautiously monitored to avoid large biases.

  8. The Intrinsically X-Ray-weak Quasar PHL 1811. II. Optical and UV Spectra and Analysis

    Science.gov (United States)

    Leighly, Karen M.; Halpern, Jules P.; Jenkins, Edward B.; Casebeer, Darrin

    2007-11-01

    This is the second of two papers reporting observations and analysis of the unusually bright (mb=14.4), luminous (MB=-25.5), nearby (z=0.192) narrow-line quasar PHL 1811. The first paper reported that PHL 1811 is intrinsically X-ray-weak and presented a spectral energy distribution (SED). Here we present HST STIS optical and UV spectra, and ground-based optical spectra. The optical and UV line emission is very unusual. There is no evidence for forbidden or semiforbidden lines. The near-UV spectrum is dominated by very strong Fe II and Fe III, and unusual low-ionization lines such as Na I D and Ca II H and K are observed. High-ionization lines are very weak; C IV has an equivalent width of 6.6 Å, a factor of ~5 smaller than measured from quasar composite spectra. An unusual feature near 1200 Å can be deblended in terms of Lyα, N V, Si II, and C III* using the blueshifted C IV profile as a template. Photoionization modeling shows that the unusual line emission can be explained qualitatively by the unusually soft SED. Principally, a low gas temperature results in inefficient emission of collisionally excited lines, including the semiforbidden lines generally used as density diagnostics. The emission resembles that of high-density gas; in both cases this is a consequence of inefficient cooling. PHL 1811 is very unusual, but we note that quasar surveys may be biased against finding similar objects. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. These observations are associated with proposal 9181. Based on observations obtained at Kitt Peak National Observatory, a division of the National Optical Astronomy Observatories, which is operated by the Association of Universities for Research in Astronomy, Inc., under cooperative agreement with the National Science Foundation.

  9. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices.

    Science.gov (United States)

    Kofman, V; Witlox, M J A; Bouwman, J; Ten Kate, I L; Linnartz, H

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools-UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry-can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, n λ , of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  10. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices

    Science.gov (United States)

    Kofman, V.; Witlox, M. J. A.; Bouwman, J.; ten Kate, I. L.; Linnartz, H.

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools—UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry—can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, nλ, of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  11. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

    Science.gov (United States)

    Marković, Svetlana; Tošović, Jelena

    2015-09-03

    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

  12. Cross-calibration of far UV spectra of solar system objects and the heliosphere

    CERN Document Server

    Snow, Martin; Bonnet, Roger-Maurice

    2013-01-01

    This book is the result of a working group sponsored by ISSI in Bern, which was initially created to study possible ways to calibrate a Far Ultraviolet (FUV) instrument after launch. In most cases, ultraviolet instruments are well calibrated on the ground, but unfortunately, optics and detectors in the FUV are very sensitive to contaminants and it is very challenging to prevent contamination before and during the test and launch sequences of a space mission. Therefore, ground calibrations need to be confirmed after launch and it is necessary to keep track of the temporal evolution of the sensitivity of the instrument during the mission. The studies presented here cover various fields of FUV spectroscopy with the exclusion of direct solar UV spectroscopy, including a catalog of stellar spectra, data-sets of lunar Irradiance, observations of comets and measurements of the interplanetary background. Detailed modeling of the interplanetary background is presented as well. This work also includes comparisons of ol...

  13. Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

    Science.gov (United States)

    Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

    2015-01-05

    Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

    Science.gov (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

    2018-04-01

    The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

  15. Multi-photon UV photolysis of gaseous polycyclic aromatic hydrocarbons: Extinction spectra and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, A. J.; Gash, E. W.; Mansfield, M. W. D. [Physics Department, University College Cork, Cork (Ireland); Ruth, A. A. [Physics Department, University College Cork, Cork (Ireland); Environmental Research Institute, University College Cork, Cork (Ireland)

    2013-08-07

    The extinction spectra of static naphthalene and static biphenylene vapor, each buffered with a noble gas at room temperature, were measured as a function of time in the region between 390 and 850 nm after UV multi-photon laser photolysis at 308 nm. Employing incoherent broadband cavity enhanced absorption spectroscopy (IBBCEAS), the spectra were found to be unstructured with a general lack of isolated features suggesting that the extinction was not solely based on absorption but was in fact dominated by scattering from particles formed in the photolysis of the respective polycyclic aromatic hydrocarbon. Following UV multi-photon photolysis, the extinction dynamics of the static (unstirred) closed gas-phase system exhibits extraordinary quasi-periodic and complex oscillations with periods ranging from seconds to many minutes, persisting for up to several hours. Depending on buffer gas type and pressure, several types of dynamical responses could be generated (classified as types I, II, and III). They were studied as a function of temperature and chamber volume for different experimental conditions and possible explanations for the oscillations are discussed. A conclusive model for the observed phenomena has not been established. However, a number of key hypotheses have made based on the measurements in this publication: (a) Following the multi-photon UV photolysis of naphthalene (or biphenylene), particles are formed on a timescale not observable using IBBCEAS. (b) The observed temporal behavior cannot be described on basis of a chemical reaction scheme alone. (c) The pressure dependence of the system's responses is due to transport phenomena of particles in the chamber. (d) The size distribution and the refractive indices of particles are time dependent and evolve on a timescale of minutes to hours. The rate of particle coagulation, involving coalescent growth and particle agglomeration, affects the observed oscillations. (e) The walls of the chamber act as a

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

    Science.gov (United States)

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

    2018-04-01

    UV-POSIT (Ultraviolet Photodissociation Online Structure Interrogation Tools) is a suite of web-based tools designed to facilitate the rapid interpretation of data from native mass spectrometry experiments making use of 193 nm ultraviolet photodissociation (UVPD). The suite includes four separate utilities which assist in the calculation of fragment ion abundances as a function of backbone cleavage sites and sequence position; the localization of charge sites in intact proteins; the calculation of hydrogen elimination propensity for a-type fragment ions; and mass-offset searching of UVPD spectra to identify unknown modifications and assess false positive fragment identifications. UV-POSIT is implemented as a Python/Flask web application hosted at http://uv-posit.cm.utexas.edu. UV-POSIT is available under the MIT license, and the source code is available at https://github.com/jarosenb/UV_POSIT. [Figure not available: see fulltext.

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

    Science.gov (United States)

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

    2018-04-06

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

  18. The Classification of Ground Roasted Decaffeinated Coffee Using UV-VIS Spectroscopy and SIMCA Method

    Science.gov (United States)

    Yulia, M.; Asnaning, A. R.; Suhandy, D.

    2018-05-01

    In this work, an investigation on the classification between decaffeinated and non- decaffeinated coffee samples using UV-VIS spectroscopy and SIMCA method was investigated. Total 200 samples of ground roasted coffee were used (100 samples for decaffeinated coffee and 100 samples for non-decaffeinated coffee). After extraction and dilution, the spectra of coffee samples solution were acquired using a UV-VIS spectrometer (Genesys™ 10S UV-VIS, Thermo Scientific, USA) in the range of 190-1100 nm. The multivariate analyses of the spectra were performed using principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA). The SIMCA model showed that the classification between decaffeinated and non-decaffeinated coffee samples was detected with 100% sensitivity and specificity.

  19. UV absorption spectra, kinetics and mechanism for alkyl and alkyl peroxy radicals originating from t-butyl alcohol

    DEFF Research Database (Denmark)

    Langer, S.; Ljungström, E.; Sehested, J.

    1994-01-01

    Alkyl and alkyl peroxy radicals from 1-butyl alcohol (TBA), HOC (CH3)2CH2. and HOC(CH3)2CH2O2. have been studied in the ps phase at 298 K. Two techniques were used: pulse radiolysis UV absorption to measure the spectra and kinetics, and long path-length Fourier transform infrared spectroscopy (FTIR...

  20. Correlation of the UV-induced mutational spectra and the DNA damage distribution of the human HPRT gene: Automating the analysis

    International Nuclear Information System (INIS)

    Kotturi, G.; Erfle, H.; Koop, B.F.; Boer, J.G. de; Glickman, B.W.

    1994-01-01

    Automated DNA sequencers can be readily adapted for various types of sequence-based nucleic acid analysis: more recently it was determined the distribution of UV photoproducts in the E. coli laci gene using techniques developed for automated fluorescence-based analysis. We have been working to improve the automated approach of damage distribution. Our current method is more rigorous. We have new software that integrates the area under the individual peaks, rather than measuring the height of the curve. In addition, we now employ an internal standard. The analysis can also be partially automated. Detection limits for both major types of UV-photoproducts (cyclobutane dimers and pyrimidine (6-4) pyrimidone photoproducts) are reported. The UV-induced damage distribution in the hprt gene is compared to the mutational spectra in human and rodents cells

  1. A method for evaluation of UV and biologically effective exposures to plants

    International Nuclear Information System (INIS)

    Paris, A.V.; Southern Queensland Univ., Toowoomba, QLD; Wong, J.C.F.; Galea, V.

    1996-01-01

    This paper presents a method for evaluating the UV and biologically effective exposures to a plant canopy during the irradiation of soybean with supplemental levels of UV radiation in a greenhouse study. The method employs four materials as dosimeters that allow evaluation of the UV spectra. The exposures evaluated at three growth stages were less by factors of 0.44, 0.49 and 0.56 compared to the ambient exposures. At the end of the irradiation period, the ambient biologically effective exposure for generalized plant response was higher by 180% compared to that calculated over the canopy. This is the magnitude of the error in UV studies that provide the ambient exposure as a measure of the UV incident on the plant. Additionally, the difference between the ambient and canopy exposures varied during the growth stages. These results indicate that the dosimetric technique applied to evaluating the UV exposures over a plant canopy is a more accurate representation of the UV exposure incidence on a plant than any obtained by measuring the ambient exposures only. (Author)

  2. VizieR Online Data Catalog: UV spectra of classical T Tauri stars (France+, 2014)

    Science.gov (United States)

    France, K.; Schindhelm, E.; Bergin, E. A.; Roueff, E.; Abgrall, H.

    2017-06-01

    We present 16 objects from the larger GTO + DAO T Tauri star samples described by Ardila et al. (2013ApJS..207....1A; focusing on the hot gas emission lines) and France et al. (2012, J/ApJ/756/171; focusing on the molecular circumstellar environment). Eleven of the 16 sources were observed as part of the DAO of Tau guest observing program (PID 11616; PI: G. Herczeg), four were part of the COS Guaranteed Time Observing program on protoplanetary disks (PIDs 11533 and 12036; PI: J. Green), and we have included archival STIS observations of the well-studied CTTS TW Hya (Herczeg et al. 2002ApJ...572..310H, 2004ApJ...607..369H), obtained through StarCAT (Ayres 2010, J/ApJS/187/149). The targets were selected by the availability of reconstructed Lyα spectra, as this emission line is a critical component to the intrinsic CTTS UV radiation field (Schindhelm et al. 2012ApJ...756L..23S) and has not been uniformly included in recent studies of the CTTS radiation field (e.g., Ingleby et al. 2011AJ....141..127I; Yang et al. 2012, J/ApJ/744/121). Most of the targets were observed with the medium-resolution FUV modes of COS (G130M and G160M; Green et al. 2012ApJ...744...60G). (2 data files).

  3. Comparative study of the UV spectra of various raw materials OF Urtica dioica L.

    Directory of Open Access Journals (Sweden)

    E. A. Balagozyan

    2016-01-01

    Full Text Available Stinging nettle (Urtica dioica L. is one of the famous and popular medicinal plants. In Russia the herbal materials are nettle’s leaves which have haemostatic effect. At the same time abroad the rhizomes and roots of nettle are the source of drugs with antitumor activity. The chemical composition of the rhizomes and roots of nettle is quite complicated and is represented by substances such as polysaccharides, lectins, sterols etc. The aim of the present study is the comparative phytochemical research of various parts of raw nettle by spectrophotometry. The study of extracts from various raw materials of nettle has shown, that the presence of flavonoids is peculiar for leaves, flowers and fruits. Sterols dominate in the rhizomes and roots of nettle. It was also noted that the UV-spectra of extracts of female inflorescences and fruits nettle have the same absorption maxima.

  4. Comparison of UV action spectra for lethality and mutation in Salmonella typhimurium using a broad band source and monochromatic radiations

    International Nuclear Information System (INIS)

    Calkins, John; Selby, Christopher; Enoch, H.G.

    1987-01-01

    The UV-B region (280-320 nm) is thought to be primarily responsible for the mutagenic, lethal, and carcinogenic effects of solar radiation. We have conducted UV-B action spectroscopy for mutagenesis and survival of Ames' Salmonella typhimurium strain TA98 (uvrB, pKM101) using both monochromatic radiation from a dye laser and broader bandwidth radiation emitted from FS-20 sunlamps. A series of optical filters having different transmission cut-offs together with the sunlamp source provided bandwidths having successively less short wavelength components from which a ''broad band'' action spectrum was deduced. The two sets of action spectra differed both qualitatively and quantitatively: in comparison to the monochromatic action spectra, the ''broad band'' spectra showed up to a 200-fold reduced efficiency for both mutation induction and lethality by UV-B wavelengths. These results suggest a large protective effect of the background UV-A and/or visible radiations which were present during the broad spectrum irradiations and which are also present in solar radiation. Additional experiments show that to the extent tested this protective effect is not due to photo-reactivation or irradiance (dose rate) effects. (author)

  5. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    Science.gov (United States)

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-10-28

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

  7. UV absorption spectra and kinetics for alkyl and alkyl peroxy radicals originating from di-tert-butyl ether

    DEFF Research Database (Denmark)

    Nielsen, O.J.; Sehested, J.; Langer, S.

    1995-01-01

    Alkyl, (CH3)(3)COC(CH3)(2)CH2, and alkyl peroxy, (CH3)(3)COC(CH3)(2)CH2O2, radicals from di-tert-butyl ether (DTBE), have been studied in the gas phase at 296 K. A pulse radiolysis UV absorption technique was used to measure the spectra and kinetics. Absorption cross sections were quantified over...

  8. 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)

  9. 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)

  10. Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

    Science.gov (United States)

    Meng, Yan; Wu, Qi; Chen, Lei; Wangmo, Sonam; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Dajun; Niehaus, Thomas A; Frauenheim, Thomas

    2013-12-21

    To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.

  11. 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.)

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

    Science.gov (United States)

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

    2013-06-01

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

  13. Polarization control method for UV writing of advanced bragg gratings

    DEFF Research Database (Denmark)

    Deyerl, Hans-Jürgen; Plougmann, Nikolai; Jensen, Jesper Bo Damm

    2002-01-01

    We report the application of the polarization control method for the UV writing of advanced fiber Bragg gratings (FBG). We demonstrate the strength of the new method for different apodization profiles, including the Sinc-profile and two designs for dispersion-free square filters. The method has...

  14. UV Spectrophotometric Method for theEstimation of Itopride Hydrochloride in Pharmaceutical Formulation

    OpenAIRE

    K. R. Gupta; R. R. Joshi; R. B. Chawla; S. G. Wadodkar

    2010-01-01

    Three simple, precise and economical UV methods have been developed for the estimation of itopride hydrochloride in pharmaceutical formulations. Itopride hydrochloride in distilled water shows the maximum absorbance at 258.0 nm (Method A) and in first order derivative spectra of the same shows sharp peak at 247.0 nm, when n = 1 (Method B). Method C utilises area under curve (AUC) in the wavelength range from 262.0-254.0 nm for analysis of itopride hydrochloride. The drug was found to obey Bee...

  15. 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

  16. Comments on a Method to Measure Sucralose Using UV Photodegradation Followed by UV Spectrophotometry.

    Science.gov (United States)

    Fang, Te; Andrews, Susan A; Hofmann, Ron

    2017-05-01

    A simple and quick method to measure sucralose in aqueous solution at concentrations in the order of 0.1-1.2 g·L-1 proposed by Idris et al. uses UV irradiation prior to UV spectrophotometry. The photolysis of sucralose forms a photoactive compound characterized by maximum absorbance at approximately 270 nm. The conditions required for sucralose photolysis, however, had not been completely reported. In this work, the procedure described by Idris et al. was replicated using a low-pressure UV lamp to irradiate sucralose samples with a wider range of initial concentrations (0.04-10 g·L-1) with known fluences. It was determined that care must be taken to ensure that the same fluence is applied for both calibration and measurement steps because the absorbance of the sucralose photolysis product is a function of the applied fluence. The way the samples are irradiated also has an impact on the results in that the method exhibits a greater linear range if an apparatus is used that maximizes the fluence rate (e.g., by placing samples closer to the UV source or using a higher-intensity lamp).

  17. 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.)

  18. Effects of gamma radiation on commercial food packaging films--study of changes in UV/VIS spectra

    International Nuclear Information System (INIS)

    Moura, E.A.B.; Ortiz, A.V.; Wiebeck, H.; Paula, A.B.A.; Silva, A.L.A.; Silva, L.G.A.

    2004-01-01

    The effects of gamma irradiation doses up to 100 kGy on the optical properties of different commercial packaging films were studied in this paper. The packaging films analyzed were: polyethylene 'LDPE', amide 6-amide 6.6 copolymer 'PA6-PA6.6' and poly(ethylene terephthalate) 'PET'. An investigation on film samples before and after irradiation was performed by UV/VIS spectroscopy. The results showed that, in the absorption spectra of irradiated LDPE and PA6-PA6.6 films, a red-shift in the wavelength of the UV cutoff and a marked reduction in % transmittance (at low wavelengths) occur with increasing radiation dose. With respect to PET samples, no significant changes were observed in either light absorption or transmittance

  19. 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

  20. Line Identification of Atomic and Ionic Spectra of Holmium in the Near-UV. Part I. Spectrum of Ho i

    Energy Technology Data Exchange (ETDEWEB)

    Al-Labady, N.; Özdalgiç, B. [Graduate School of Engineering and Sciences, Istanbul University, TR-34452 Beyazıt, Istanbul (Turkey); Er, A.; Güzelçimen, F.; Öztürk, I. K.; Başar, Gö. [Faculty of Science, Department of Physics, Istanbul University, TR-34134 Vezneciler, Istanbul (Turkey); Kröger, S. [Hochschule für Technik und Wirtschaft Berlin, Wilhelminenhofstr. 75A, D-12459 Berlin (Germany); Kruzins, A.; Tamanis, M.; Ferber, R., E-mail: ikanat@istanbul.edu.tr [Laser Centre, The University of Latvia, Rainis Boulevard 19, LV-1586 Riga (Latvia)

    2017-02-01

    The Fourier Transform spectra of a Holmium hollow cathode discharge lamp have been investigated in the UV spectral range from 25,000 up to 31,530 cm{sup −1} (317 to 400 nm). Two Ho spectra have been measured with neon and argon as buffer gases. Based on the intensity ratios from these two spectra, a distinction was made between atomic and ionic lines (ionic lines are discussed in an accompanying paper). Using the known Ho i energy levels, 71 lines could be classified as transitions of atomic Ho, 34 of which have not been published previously. Another 32 lines, which could not be classified, are listed in the literature and assigned as atomic Ho. An additional 370 spectral lines have been assigned to atomic Ho based on the signal-to-noise ratio in the two spectra measured under different discharge conditions, namely with buffer gases argon and neon, respectively. These 370 lines have not been previously listed in the literature.

  1. DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV-visible spectra

    Science.gov (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Wu, Li-Na; Zhang, Li-Juan

    2018-05-01

    This work presents a systematic density functional theory (DFT) study for geometrical and electronic structures, g factors and UV-vis spectra of three Cu(II) coordination polymers (CPs) [Cu(XL)(NO3)2]n (1), {[Cu(XL)(4,4‧-bpy)(NO3)2]•CH3CN}n (2) and {[Cu(XL)3](NO3)2·3.5H2O}n (3) based on the ligand N,N‧-bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxdiimide bi(1,2,4-triazole) (XL) with the linker triazole coordinated with copper to construct the CPs. For three CPs with distinct ligands, the optimized molecular structures with PBE0 hybrid functional and the 6-311g basis set agree well with the corresponding XRD data. Meanwhile, the electronic properties are also analyzed for all the systems. The calculated g factors are found sensitive to the (Hartree-Fock) HF character due to the significant hybridization between copper and ligand orbitals. The calculated UV-visible spectra reveal that the main electronic transitions for CP 1 contain d-d and CT transitions, while those for CPs 2 and 3 largely belong to CT ones. The present CPs seem difficult to adsorb small molecules, e.g., CP 1 with H2O and NO2 exhibit unfavorable adsorption and deformation structures near the Cu2+ site.

  2. Changes in the DRIFT Spectra of Softwood Materials Irradiated by UV-laser as a Function of Energy

    Directory of Open Access Journals (Sweden)

    BARTA, Edit

    2005-01-01

    Full Text Available We investigated energy dependence of the effect of UV-laser irradiation on the DRIFT spectra of softwood samples. Changes in the spectra of softwoods have been studied with 248.5 nm wavelength of UV-laser radiation. To monitor the energy dependence, different number of laser impulses were directed towards the sample’s surface. The dependence on energy of different bands can be listed into four groups. Broad absorption bands, which belong to the same chemical groups located at various positions, do not show consistent changes due to the absorption of different energy dozes. The intensity of OH bands for the treated samples can be higher or lower depending on the amount of radiation energy. In the CHn and in the band of non-conjugated carbonyl groups only absorption increase can be observed. Bands resulting from only one chemical component, and containing no other absorption maxima around them, uniformly decreased. The regions where the band of a chemical component lies next to another one, showed no consistent changes during the irradiation. The initial decrease was followed by increase.

  3. UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

    Science.gov (United States)

    Salma, Bejaoui; Salama, Farid

    2018-06-01

    Laboratory absorption spectra of Polycyclic Aromatic Hydrocarbons (PAHs) and PAH derivatives measured under astrophysical relevant conditions are crucial to test the PAHs-DIBs hypothesis as well as the PAH model for the IR emission bands. Our dedicated experimental setup on the COsmic SImulation Chamber (COSmIC) provides an excellent platform to study neutral and ionized PAHs under the low temperature and pressure conditions that are representative of interstellar environments [1]. In this work, we study the effect of the substitution of CH bond(s) by a nitrogen atom(s) on the electronic spectra of phenanthrene. The electronic transitions associated with the lower excited states of neutral phenanthrene (C14H10) and phenanthridine (C13H9N) are measured in gas phase in the 315-345 nm region. Molecules are seeded in a supersonic expansion of argon gas and the absorption spectra are measured using the Cavity Ring Down Spectroscopy (CRDS) technique. Additional measurements of the absorption spectra of phenanthrene, phenantridine and 1,10-phenanthroline (C12H8N2) isolated in 10 K argon matrices are also performed. The comparison between the CRDS spectra with the absorption of the matrix-isolated molecules highlight the matrix-induced perturbations in band position, profiles and broadening and illustrates the need of gas phase measurements for more accurate comparisons with astronomical spectra.[1] Salama, F., Galazutdinov, G., Krelowski, et al. ApJ 728, 154[FS1] (2011).[2] A. Tielens, ApJ 526 Pt 1265–273 (2008),Acknowledgements: This research is supported by the APRA Program of NASA SMD

  4. Analysis of UV-induced mutation spectra in Escherichia coli by DNA polymerase {eta} from Arabidopsis thaliana

    Energy Technology Data Exchange (ETDEWEB)

    Santiago, Maria Jesus [Departamento de Genetica, Facultad de Ciencias, Edificio Gregor Mendel, Campus Rabanales, Universidad de Cordoba (Spain); Alejandre-Duran, Encarna [Departamento de Genetica, Facultad de Ciencias, Edificio Gregor Mendel, Campus Rabanales, Universidad de Cordoba (Spain); Ruiz-Rubio, Manuel [Departamento de Genetica, Facultad de Ciencias, Edificio Gregor Mendel, Campus Rabanales, Universidad de Cordoba (Spain)]. E-mail: ge1rurum@uco.es

    2006-10-10

    DNA polymerase {eta} belongs to the Y-family of DNA polymerases, enzymes that are able to synthesize past template lesions that block replication fork progression. This polymerase accurately bypasses UV-associated cis-syn cyclobutane thymine dimers in vitro and therefore may contributes to resistance against sunlight in vivo, both ameliorating survival and decreasing the level of mutagenesis. We cloned and sequenced a cDNA from Arabidopsis thaliana which encodes a protein containing several sequence motifs characteristics of Pol{eta} homologues, including a highly conserved sequence reported to be present in the active site of the Y-family DNA polymerases. The gene, named AtPOLH, contains 14 exons and 13 introns and is expressed in different plant tissues. A strain from Saccharomyces cerevisiae, deficient in Pol{eta} activity, was transformed with a yeast expression plasmid containing the AtPOLH cDNA. The rate of survival to UV irradiation in the transformed mutant increased to similar values of the wild type yeast strain, showing that AtPOLH encodes a functional protein. In addition, when AtPOLH is expressed in Escherichia coli, a change in the mutational spectra is detected when bacteria are irradiated with UV light. This observation might indicate that AtPOLH could compete with DNA polymerase V and then bypass cyclobutane pyrimidine dimers incorporating two adenylates.

  5. Ultraviolet-B-effects on plants: Spectra of harmful effects, primary damage and UV protective mechanisms

    International Nuclear Information System (INIS)

    Wellmann, E.; Beggs, C.; Moehle, B.; Schneider-Ziebert, U.; Steinmetz, V.; Koch, U.

    1986-01-01

    In two model systems of higher plants, damage caused by ultraviolet-B-radiation was analysed as to its mechanism of action and the spectral quantum efficiency. These investigations were to provide information on the relevance of such UV effects in cases of increased ultraviolet-B-irradiation owing to the destruction of ozone. The results indicate the very high tolerance of the plants to ultraviolet-B-radiation which obviously is the result of very effective protective mechanisms, and show at the same time that potential damage must already be reckoned with, given the current share of ultraviolet-B-radiation in solar radiation. Should ultraviolet-B-radiation be increased, then indirect damage to the plant from the destruction of ultraviolet protective mechanisms through UV-B-radiation will probably constitute a particular risk. (orig./MG) [de

  6. Simultaneous infrared and UV-visible absorption spectra of matrix-isolated carbon vapor

    Science.gov (United States)

    Kurtz, Joe; Huffman, Donald R.

    1989-01-01

    Carbon molecules were suggested as possible carriers of the diffuse interstellar bands. In particular, it was proposed that the 443 nm diffuse interstellar band is due to the same molecule which gives rise to the 447 nm absorption feature in argon matrix-isolated carbon vapor. If so, then an associated C-C stretching mode should be seen in the IR. By doing spectroscopy in both the IR and UV-visible regions on the same sample, the present work provides evidence for correlating UV-visible absorption features with those found in the IR. Early data indicates no correlation between the strongest IR feature (1997/cm) and the 447 nm band. Correlation with weaker IR features is being investigated.

  7. Alteration of the UV-visible reflectance spectra of H2O ice by ion bombardment

    Science.gov (United States)

    Sack, N. J.; Boring, J. W.; Johnson, R. E.; Baragiola, R. A.; Shi, M.

    1991-01-01

    Satellite in the Jovian and Saturnian system exhibit differences in reflectivity between their 'leading' and 'trailing' surfaces which can affect the local vapor pressure. Since these differences are thought to be due to differences in the flux of bombarding magnetospheric ions, the influence of ion impact on the UV-visible reflectance of water ice surfaces (20-90 K) by keV ion bombardment was studied. An observed decrease in reflectance in the UV is attributed to rearrangement processes that affect the physical microstructure and surface 'roughness'. The ratio in reflectance of bombarded to freshly deposited films is compared to the ratio of the reflectance of the leading and trailing hemispheres for Europa and Ganymede.

  8. Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.

    Science.gov (United States)

    Lu, Huijuan; Wang, Yujiao; Xie, Xiaomei; Chen, Feifei; Li, Wei

    2015-01-01

    In this research, the inclusion ratios and inclusion constants of MCT-β-CD/PERM and MCT-β-CD/CYPERM inclusion complexes were measured by UV-vis and fluorescence spectroscopy. The inclusion ratios are both 1:1, and the inclusion constants are 60 and 342.5 for MCT-β-CD/PERM and MCT-β-CD/CYPERM, respectively. The stabilities of inclusion complexes were investigated by MD simulation. MD shows that VDW energy plays a vital role in the stability of inclusion complex, and the destruction of inclusion complex is due to the increasing temperature. The UV-vis absorption spectra of MCT-β-CD and its inclusion complexes were studied by time-dependent density functional theory (TDDFT) method employing BLYP-D3, B3LYP-D3 and M06-2X-D3 functionals. BLYP-D3 well reproduces the UV-vis absorption spectrum and reveals that the absorption bands of MCT-β-CD mainly arise from n→π(∗) and n→σ(∗) transition, and those of inclusion complexes mainly arise from intramolecular charge transfer (ICT). ICT results in the shift of main absorption bands of MCT-β-CD. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. 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

  10. Indonesian palm civet coffee discrimination using UV-visible spectroscopy and several chemometrics methods

    International Nuclear Information System (INIS)

    Yulia, M; Suhandy, D

    2017-01-01

    Indonesian palm civet coffee or kopi luwak (Indonesian words for coffee and palm civet) is well known as the world’s priciest and rarest coffee. To protect the authenticity of luwak coffee and protect consumer from luwak coffee adulteration, it is very important to develop a simple and inexpensive method to discriminate between civet and non-civet coffee. The discrimination between civet and non-civet coffee in ground roasted (powder) samples is very challenging since it is very difficult to distinguish between the two by using conventional method. In this research, the use of UV-Visible spectra combined with two chemometric methods, SIMCA and PLS-DA, was evaluated to discriminate civet and non-civet ground coffee samples. The spectral data of civet and non-civet coffee were acquired using UV-Vis spectrometer (Genesys™ 10S UV-Vis, Thermo Scientific, USA). The result shows that using both supervised discrimination methods: SIMCA and PLS-DA, all samples were correctly classified into their corresponding classes with 100% rate for accuracy, sensitivity and specificity, respectively. (paper)

  11. X-hitting: A new algorithm for novelty detection and dereplication by UV spectra of complex mixtures of natural products

    DEFF Research Database (Denmark)

    Hansen, Michael Edberg; Smedsgaard, Jørn; Larsen, Thomas Ostenfeld

    2005-01-01

    A major challenge in lead discovery is to detect well-known and trivial compounds rapidly, a process known as dereplication, so that isolation, structure elucidation, and pharmacological investigations can be focused on novel compounds. In this paper, we present a new algorithm, X-hitting, based...... on cross sample comparison of full UV spectra from HPLC analysis of highly complex natural product extracts/samples. X-Hitting allows automatic identification of known compounds but more important also allows finding of potentially new or similar compounds. We demonstrate this new algorithm by automatic...... identification of known structures, a task we call cross-hitting, and tentative identification of potentially new bioactive compounds, a task we call new-hitting, in HPLC data from analysis of fungal extracts. Both tasks are illustrated using 18 important reference compounds and complex fungal extracts obtained...

  12. Library of UV-Vis-NIR reflectance spectra of modern organic dyes from historic pattern-card coloured papers.

    Science.gov (United States)

    Montagner, Cristina; Bacci, Mauro; Bracci, Susanna; Freeman, Rachel; Picollo, Marcello

    2011-09-01

    An accurate characterisation of the organic dyes used in artworks, especially those made of paper, is an important factor in designing safe conservation treatments. In the case of synthetic organic dyes used in modern works of art, for example, one frequently encountered difficulty is that some of these dyes are not still commercially available. Recognizing this problem, the authors of this paper present the results of an analysis of UV-Vis-NIR fibre optic reflectance spectra of 82 samples of dyed paper prepared with 41 dyes. The samples come from a historic book, The Dyeing of Paper in the Pulp, which was published by Interessen-Gemeinschaft (I.G.) Farbenindustrie in 1925. The dyes used in the paper pulp belong to the azo compounds, acridine, anthraquinone, azine, diphenylmethane, indigoid, methine, nitro, quinoline, thiazine, triphenylmethane, sulphur and xanthene classes. Copyright © 2011 Elsevier B.V. All rights reserved.

  13. UV Spectrophotometric Method for theEstimation of Itopride Hydrochloride in Pharmaceutical Formulation

    Directory of Open Access Journals (Sweden)

    K. R. Gupta

    2010-01-01

    Full Text Available Three simple, precise and economical UV methods have been developed for the estimation of itopride hydrochloride in pharmaceutical formulations. Itopride hydrochloride in distilled water shows the maximum absorbance at 258.0 nm (Method A and in first order derivative spectra of the same shows sharp peak at 247.0 nm, when n = 1 (Method B. Method C utilises area under curve (AUC in the wavelength range from 262.0-254.0 nm for analysis of itopride hydrochloride. The drug was found to obey Beer-Lambert’s law in the concentration range of 5-50 μg/mL for all three proposed methods. Results of the analysis were validated statistically and recovery studies were found to be satisfactory.

  14. Theoretical photoionization spectra in the UV photon energy range for a Mg-like Al+ ion

    International Nuclear Information System (INIS)

    Kim, Dae-Soung; Kim, Young Soon

    2008-01-01

    In the present work, we report the photoionization cross sections of the Al + ion calculated for the photon energy range 20-26 eV and 30-50 eV. We have expanded our previous calculation (2007 J. Phys. Soc. Japan 76 014302) with an optimized admixture of the initial ground state 3s 21 S and exited states 3s3p 1,3 P, 3s3d 1,3 D and 3s4s 1,3 S, and obtained significantly improved predictions for the main background and autoionizing resonance structures of the reported experimental spectra. The absolute measurements of the photoionization cross sections of the Al + ion in these energy ranges have been performed by West et al (2001 Phys. Rev. A 63 052719), and they reported that the prominent peaks around 21 eV were attributed to the effects of the significant influence of the small fraction of the fourth-order radiation with energies around 84 eV from the synchrotron source. In our previous work, the main shape for these cross sections was calculated assuming an admixture of initial 3s 21 S and 3s3p 3 P states, only with a rough overall estimate for the experimental spectra in the photon energy range 20-26 eV, and without these peaks around 21 eV. The report of the experimental assignment attributes these peaks to the excitation of a 2p electron from the core. However, our present results with the new admixture reveal similar peaks without considering the possibility of the core excitation

  15. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

    Science.gov (United States)

    Karabacak, Mehmet; Cinar, Mehmet

    2012-02-01

    In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. Analysis of Fe species in zeolites by UV-VIS-NIR, IR spectra and voltammetry. Effect of preparation, Fe loading and zeolite type

    Czech Academy of Sciences Publication Activity Database

    Čapek, Libor; Kreibich, Viktor; Dědeček, Jiří; Grygar, Tomáš; Wichterlová, Blanka; Sobalík, Zdeněk; Martens, J. A.; Brosius, R.; Tokarová, V.

    2005-01-01

    Roč. 80, 1-3 (2005), s. 279-289 ISSN 1387-1811 R&D Projects: GA MŠk OC D15.20 Grant - others:European Union(XE) G5RD-CT-2001-00595 Institutional research plan: CEZ:AV0Z40400503 Keywords : Fe-zeolites * UV-VIS spectra * IR spectra * voltammetry * Fe complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.355, year: 2005

  17. 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.

  18. The study of UV-spectra of the sodium (3-oxo-3,4-dihydro-2H-[1,2,4]triazino[4,3-c]quinazolin-4-ylacetate

    Directory of Open Access Journals (Sweden)

    О. V. Kryvoshey

    2016-04-01

    Full Text Available Despite the potential of [1,2,4]triazino[4,3-c]quinazoline derivatives as promising bioactive compounds, their electronic spectra has not been studied. Present manuscript is aimed to the estimation of relationships of molecules structure with the nature of their UV-spectra and identifying spectral patterns of pharmacophore that determines the pharmacological activity of the substance. Mentioned information undoubtedly contributes to the development of the theory of the purposeful synthesis of organic compounds. Methods and results. UV-spectra of sodium (3-oxo-3,4-dihydro-2H-[1,2,4]triazino[4,3-c]quinazolin-4-ylacetate in different polarity solvents have been studied. It allowed to identify types of electron transitions, which were responsible of emergence of the observed absorption bands. Conclusions. It was found that the UV-spectra of the studied compounds in solvents with different polarity were characterized by three absorption bands in the range 190–227 nm, 260–284 nm and 328–348 nm. According to Braude classification the first absorption band should be classified as 1La, the second – as 1Lb, and the third band is due to p-π- conjugation in the molecule of the whole molecule structure.

  19. 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)

  20. Uv spectra of nearby white dwarfs and the nature of the local interstellar medium

    International Nuclear Information System (INIS)

    Bruhweiler, F.C.; Kondo, Y.

    1982-01-01

    We have investigated the local interstellar medium in the directions of four white dwarfs, G191-B2B, W1346, HD 149499B, and Sirius B. All the observational data were obtained at the high-resolution mode (lambda/Δlambdaroughly-equal10 4 ) in the spectral range from about 1150 to 3200 A with the International Ultraviolet Explorer (IUE). Interstellar absorption lines of several elements in various stages of ionization are seen against the continuum of the white dwarfs. Low average hydrogen number densities (n-bar/sub HtsI/) are found. They range from n-bar/sub HtsI/ = 0.08 cm -3 for Sirius B, the nearest white dwarf (2.7 pc), to n-bar/sub HtsI/ = 0.006 cm -3 for G191-B2B, the most distant white dwarf (48 pc) studied. The results show, when combined with other recent ultraviolet, EUV, and diffuse X-ray observations, that: (a) the Sun is located inside a low-density (n-bar/sub HtsI/roughly-equal0.1 cm -3 ) cloud; (b) beyond 2--3 pc from the Sun, this cloud is surrounded, at least in most directions, by an extended region of hot (Troughly-equal10/sup 5en-dash6/ K) thin (nroughly-equal10 -2 to 10 -3 cm -3 ) interstellar plasma with no evidence for additional clouds in the lines of sight studied; (c) the elemental depletions of C, N, O, Si, Mg, and possibly Fe are low in the solar vicinity as previously found toward α Vir, (d) the Sun is moving through this cloud at a relative velocity of about 20 km s -1 ; and (e) the current results, which are quite consistent with previous ultraviolet, EUV, and diffuse X-ray observations, have significant bearings on the theoretical modeling of the interstellar medium. Subject headings: interstellar: abundances: interstellar: matter: stars: white dwarfs: ultraviolet: spectra

  1. Isolation of uv-sensitive variants of human FL cells by a viral suicide method

    International Nuclear Information System (INIS)

    Shiomi, T.; Sato, K.

    1979-01-01

    A new method (viral suicide method) for the isolation of uv-sensitive mutants is described. Colonies of mutagenized human FL cells were infected with uv-irradiated Herpes simplex viruses and surviving ones which seemed to be deficient in host cell reactivation (HCR) were examined for their uv sensitivity. Nineteen of 238 clones examined were sensitive to uv irradiation at the time of the isolation. After recloning, four of these clones have been studied and two (UVS-1 and UVS-2) of them are stable in their uv sensitivity for 4 months in culture. uv sensitivity of UVS-1, UVS-2, and the parental FL cells are as follows: the extrapolation numbers (n) are 2.2, 2.1, and 1.8 and mean lethal doses (DO) are 2.9, 3.7, and 7.8 J/m 2 for UVS-1, UVS-2, and the parental FL cells, respectively. They are no more sensitive than FL cells to x-irradiation. The ability of HCR in UVS-2 cells is apparently lower than that in FL cells, whereas UVS-1 cells are the same as FL cells in the ability

  2. Synthesis of polyaniline nanotubes through UV light catalytic method

    Directory of Open Access Journals (Sweden)

    Chuanyu Sun

    2015-03-01

    Full Text Available In this study, nitrocellulose (NC fiber blanket prepared by electrostatic spinning method has been used as a template, and copper nitrate (Cu(NO32 as an oxidant to synthesise polyaniline nanotubes doped with heteropolyacid (H4SiW12O40, SiW12 using UV light catalytic method. Infrared spectroscopy (IR, X-ray powder diffraction (XRD, scanning electron microscopy (SEM and transmission electron microscopy (TEM technologies were applied to characterize the prepared samples of polyaniline nanotubes. The results show that the external diameter of the tube is about 200 nm, and the internal diameter about 170 nm. We also give a reasonable speculation and explanation about the formation mechanism of the nanotubes.

  3. 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

  4. 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)

  5. Q-mode curve resolution of UV-vis spectra for structural transformation studies of anthocyanins in acidic solutions

    International Nuclear Information System (INIS)

    Marco, Paulo Henrique; Scarminio, Ieda Spacino

    2007-01-01

    Chemometric analysis of ultraviolet-visible (UV-vis) spectra for pH values 1.0, 3.3, 5.3, and 6.9 was used to investigate the kinetics and the structural transformations of anthocyanins in extracts of calyces of hibiscus flowers of the Hibiscus acetosella Welw. ex Finicius for the first time. Six different species were detected: the quinoidal base (A), the flavylium cation (AH + ), the pseudobase or carbinol pseudobase (B), cis-chalcone (C C ), trans-chalcone (C t ), and ionized cis-chalcone (C C - ). Four equilibrium constant values were calculated using relative concentrations, hydration, pK h =2.60+/-0.01, tautomeric, K T =0.14+/-0.01, acid-base, pK a =4.24+/-0.04, and ionization of the cis-chalcone, pK C C =8.74+/-1.5x10 -2 . The calculated protonation rate of the tautomers is K H + =0.08+/-7.6x10 -3 . These constants are in excellent agreement with those measured previously in salt form. From a kinetic viewpoint, the situation encountered is interesting since the reported investigation is limited to visible light absorption in acid medium. These models have not been reported in the literature

  6. Q-mode curve resolution of UV-vis spectra for structural transformation studies of anthocyanins in acidic solutions

    Energy Technology Data Exchange (ETDEWEB)

    Marco, Paulo Henrique [Laboratorio de Quimiometria em Ciencias Naturais, Departamento de Quimica, Universidade Estadual de Londrina, Caixa Postal 6001, CEP 86051-970 Londrina, Parana (Brazil); Scarminio, Ieda Spacino [Laboratorio de Quimiometria em Ciencias Naturais, Departamento de Quimica, Universidade Estadual de Londrina, Caixa Postal 6001, CEP 86051-970 Londrina, Parana (Brazil)]. E-mail: ieda@qui.uel.br

    2007-01-30

    Chemometric analysis of ultraviolet-visible (UV-vis) spectra for pH values 1.0, 3.3, 5.3, and 6.9 was used to investigate the kinetics and the structural transformations of anthocyanins in extracts of calyces of hibiscus flowers of the Hibiscus acetosella Welw. ex Finicius for the first time. Six different species were detected: the quinoidal base (A), the flavylium cation (AH{sup +}), the pseudobase or carbinol pseudobase (B), cis-chalcone (C{sub C}), trans-chalcone (C{sub t}), and ionized cis-chalcone (C{sub C}{sup -}). Four equilibrium constant values were calculated using relative concentrations, hydration, pK{sub h}=2.60+/-0.01, tautomeric, K{sub T}=0.14+/-0.01, acid-base, pK{sub a}=4.24+/-0.04, and ionization of the cis-chalcone, pK{sub C{sub C}}=8.74+/-1.5x10{sup -2}. The calculated protonation rate of the tautomers is K{sub H{sup +}}=0.08+/-7.6x10{sup -3}. These constants are in excellent agreement with those measured previously in salt form. From a kinetic viewpoint, the situation encountered is interesting since the reported investigation is limited to visible light absorption in acid medium. These models have not been reported in the literature.

  7. 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

  8. 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

  9. Experimental and time-dependent density functional theory characterization of the UV-visible spectra of monomeric and μ-oxo dimeric ferriprotoporphyrin IX.

    Science.gov (United States)

    Kuter, David; Venter, Gerhard A; Naidoo, Kevin J; Egan, Timothy J

    2012-10-01

    Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV-visible absorbance spectrum of μ-[Fe(III)PPIX](2)O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV-visible absorbance spectra of H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX](2)O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV-visible and MCD spectra. Computed UV-visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H(2)O-Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX](2)O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV-visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves

  10. Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

    Science.gov (United States)

    Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

    2018-03-01

    Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

  11. Application of the Oslo method to high resolution gamma spectra

    Science.gov (United States)

    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.

  12. FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers.

    Science.gov (United States)

    Alam, Mohammad Jane; Ahmad, Shabbir

    2015-02-05

    FTIR, FT-Raman and electronic spectra of allantoin molecule are recorded and investigated using DFT and MP2 methods with 6-311++G(d,p) basis set. The molecular structure, anharmonic vibrational spectra, natural atomic charges, non-linear optical properties, etc. have been computed for the ground state of allantoin. The anharmonic vibrational frequencies are calculated using PT2 algorithm (Barone method) as well as VSCF and CC-VSCF methods. These methods yield results that are in remarkable agreement with the experiment. The coupling strengths between pairs of modes are also calculated using coupling integral based on 2MR-QFF approximation. The simulations on allantoin dimers have been also performed at B3LYP/6-311++G(d,p) level of theory to investigate the effect of the intermolecular interactions on the molecular structure and vibrational frequencies of the monomer. Vibrational assignments are made with the great accuracy using PED calculations and animated modes. The combination and overtone bands have been also identified in the FTIR spectrum with the help of anharmonic computations. The electronic spectra are simulated in gas and solution at TD-B3LYP/6-311++G(d,p) level of theory. The important global quantities such as electro-negativity, electronic chemical potential, electrophilicity index, chemical hardness and softness based on HOMO, LUMO energy eigenvalues are also computed. NBO analysis has been performed for monomer and dimers of allantoin at B3LYP/6-311++G(d,p) level of theory. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. A novel tridentate Schiff base dioxo-molybdenum(VI) complex: synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, ¹H NMR and ¹³C NMR spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Stoeckli-Evans, Helen

    2012-09-01

    A new dioxo-molybdenum(VI) complex [MoO(2)(L)(H(2)O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H(2)L) and MoO(2)(acac)(2). The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the UV-visible, FTIR, (1)H NMR and (13)C NMR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TDDFT) method is used to calculate the electronic transitions of the complex. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR shielding tensors computed at the B3LYP/DGDZVP level of theory is in agreement with experimental (1)H NMR spectra. However, the (13)C NMR shielding tensors computed at the B3LYP level, employing a combined basis set of DGDZVP for Mo and 6-31+G(2df,p) for other atoms, are in better agreement with experimental (13)C NMR spectra. The electronic transitions calculated at the B3LYP/DGDZVP level by using TD-DFT method is in accordance with the observed UV-visible spectrum of the compound. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Pitfalls and artifacts in measuring absorption spectra and kinetics: the effect of stray light in the UV and red regions

    International Nuclear Information System (INIS)

    Czapski, Gideon; Ozeri, Yair; Goldstein, Sara

    2005-01-01

    Effects of stray light on absorption spectrum and kinetics are discussed. The extent of the stray light depends on the light source, monochromator, wavelength set by the instrument and the absorption of the sample at this wavelength. Effects of the stray light on the shape of the spectrum and the extinction coefficients are shown. Methods for determining the existence and extent of stray light are suggested and are especially relevant for studies using pulse radiolysis, flash photolysis, and stopped-flow techniques. The literature examples for artifacts due to stray light are presented for kinetics and absorption spectra

  15. A conformational study of protonated noradrenaline by UV-UV and IR dip double resonance laser spectroscopy combined with an electrospray and a cold ion trap method.

    Science.gov (United States)

    Wako, Hiromichi; Ishiuchi, Shun-Ichi; Kato, Daichi; Féraud, Géraldine; Dedonder-Lardeux, Claude; Jouvet, Christophe; Fujii, Masaaki

    2017-05-03

    The conformer-selected ultraviolet (UV) and infrared (IR) spectra of protonated noradrenaline were measured using an electrospray/cryogenic ion trap technique combined with photo-dissociation spectroscopy. By comparing the UV photo dissociation (UVPD) spectra with the UV-UV hole burning (HB) spectra, it was found that five conformers coexist under ultra-cold conditions. Based on the spectral features of the IR dip spectra of each conformer, two different conformations on the amine side chain were identified. Three conformers (group I) were assigned to folded and others (group II) to extended structures by comparing the observed IR spectra with the calculated ones. Observation of the significantly less-stable extended conformers strongly suggests that the extended structures are dominant in solution and are detected in the gas phase by kinetic trapping. The conformers in each group are assignable to rotamers of OH orientations in the catechol ring. By comparing the UV-UV HB spectra and the calculated Franck-Condon spectra obtained by harmonic vibrational analysis of the S 1 state, with the aid of relative stabilization energies of each conformer in the S 0 state, the absolute orientations of catechol OHs of the observed five conformers were successfully determined. It was found that the 0-0 transition of one folded conformer is red-shifted by about 1000 cm -1 from the others. The significant red-shift was explained by a large contribution of the πσ* state to S 1 in the conformer in which an oxygen atom of the meta-OH group is close to the ammonium group.

  16. 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

  17. Development and validation of a FIA/UV-vis method for pK(a) determination of oxime based acetylcholinesterase reactivators.

    Science.gov (United States)

    Musil, Karel; Florianova, Veronika; Bucek, Pavel; Dohnal, Vlastimil; Kuca, Kamil; Musilek, Kamil

    2016-01-05

    Acetylcholinesterase reactivators (oximes) are compounds used for antidotal treatment in case of organophosphorus poisoning. The dissociation constants (pK(a1)) of ten standard or promising acetylcholinesterase reactivators were determined by ultraviolet absorption spectrometry. Two methods of spectra measurement (UV-vis spectrometry, FIA/UV-vis) were applied and compared. The soft and hard models for calculation of pK(a1) values were performed. The pK(a1) values were recommended in the range 7.00-8.35, where at least 10% of oximate anion is available for organophosphate reactivation. All tested oximes were found to have pK(a1) in this range. The FIA/UV-vis method provided rapid sample throughput, low sample consumption, high sensitivity and precision compared to standard UV-vis method. The hard calculation model was proposed as more accurate for pK(a1) calculation. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Optical spectra of Zn{sub 1-x}Be{sub x}Te mixed crystals determined by IR-VIS-UV ellipsometry and photoluminescence measurements

    Energy Technology Data Exchange (ETDEWEB)

    Wronkowska, A.A., E-mail: aleksandra.wronkowska@utp.edu.p [Institute of Mathematics and Physics, University of Technology and Life Sciences, S. Kaliskiego 7, PL-85796 Bydgoszcz (Poland); Arwin, H. [Department of Physics, Chemistry and Biology, Linkoeping University, SE-58183 Linkoeping (Sweden); Firszt, F.; Legowski, S. [Institute of Physics, Nicholas Copernicus University, Grudziadzka 5, PL-87100 Torun (Poland); Wronkowski, A.; Skowronski, L. [Institute of Mathematics and Physics, University of Technology and Life Sciences, S. Kaliskiego 7, PL-85796 Bydgoszcz (Poland)

    2011-02-28

    Spectroscopic ellipsometry in the photon energy range from 0.04 eV to 6.50 eV is used for investigation of the optical response of Zn{sub 1-x}Be{sub x}Te crystals grown by a high-pressure Bridgman method in the composition range x {<=} 0.12. Infrared spectra display absorption bands centred between 411 cm{sup -1} and 420 cm{sup -1} associated with BeTe-type optical phonon modes. The positions of the transverse-optical and longitudinal-optical phonon modes have been found by modelling the line shape of the complex dielectric functions, {epsilon}-tilde and Im(-{epsilon}-tilde{sup -1}), using a classical damped Lorentzian oscillator approach. Ellipsometric measurements in the VIS-UV range allow determination of the fundamental energy-gap (E{sub 0}) and the higher threshold energies (E{sub 1}, E{sub 1} + {Delta}{sub 1}, E{sub 2}) originating from the band edge and spin-orbit splitting critical points. We have found that the Be content x = 0.12 causes an increase of the fundamental energy gap about 0.15 eV at room temperature when compared to the E{sub 0} = 2.23 eV of ZnTe crystal at the same temperature. Photoluminescence spectra were measured in the temperature range from 30 K to room temperature. Luminescence at temperature T > 200 K is very weak. The peak positions of the exciton emission lines agree well with the E{sub 0} band-gaps derived from ellipsometric data if corrected for their temperature dependence.

  19. UV-C radiation based methods for aqueous metoprolol elimination

    International Nuclear Information System (INIS)

    Rivas, F.J.; Gimeno, O.; Borralho, T.; Carbajo, M.

    2010-01-01

    The endocrine disruptor metoprolol has been oxidised in aqueous solution by means of the systems UV-C, UV-C/H 2 O 2 , UV-C/percarbonate, UV-C/monopersulfate, UV-C/TiO 2 , UV-C/H 2 O 2 /TiO 2 and photo-Fenton. From simple photolysis experiments the quantum yield of metoprolol has been calculated (roughly 5 x 10 -3 mol Einstein -1 at circumneutral pH). Addition of free radicals promoters significantly enhanced the metoprolol depletion rate. Mineralization degree was negligible when no promoter was added, while low values were achieved in the presence of either inorganic peroxides or titanium dioxide. The combination of radiation, hydrogen peroxide and TiO 2 increased the mineralization level up to values in the proximity of 45-50% under the best conditions investigated. The photo-Fenton process was the best system in terms of total oxidation (mineralization degree 70%) when optimum conditions were applied.

  20. UV-C radiation based methods for aqueous metoprolol elimination

    Energy Technology Data Exchange (ETDEWEB)

    Rivas, F.J., E-mail: fjrivas@unex.es [Departamento de Ingenieria Quimica y Quimica Fisica, Universidad de Extremadura, Facultad de Ciencias, Edificio Jose Luis Sotelo, Avenida de Elvas S/N, 06071 Badajoz (Spain); Gimeno, O.; Borralho, T.; Carbajo, M. [Departamento de Ingenieria Quimica y Quimica Fisica, Universidad de Extremadura, Facultad de Ciencias, Edificio Jose Luis Sotelo, Avenida de Elvas S/N, 06071 Badajoz (Spain)

    2010-07-15

    The endocrine disruptor metoprolol has been oxidised in aqueous solution by means of the systems UV-C, UV-C/H{sub 2}O{sub 2}, UV-C/percarbonate, UV-C/monopersulfate, UV-C/TiO{sub 2}, UV-C/H{sub 2}O{sub 2}/TiO{sub 2} and photo-Fenton. From simple photolysis experiments the quantum yield of metoprolol has been calculated (roughly 5 x 10{sup -3} mol Einstein{sup -1} at circumneutral pH). Addition of free radicals promoters significantly enhanced the metoprolol depletion rate. Mineralization degree was negligible when no promoter was added, while low values were achieved in the presence of either inorganic peroxides or titanium dioxide. The combination of radiation, hydrogen peroxide and TiO{sub 2} increased the mineralization level up to values in the proximity of 45-50% under the best conditions investigated. The photo-Fenton process was the best system in terms of total oxidation (mineralization degree 70%) when optimum conditions were applied.

  1. 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.)

  2. A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran

    2011-10-15

    The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound. Time-dependent density functional theory (TDDFT) method is used to calculate the UV-visible spectrum of NDHA. Vibrational frequencies are determined experimentally and compared with those obtained theoretically. Vibrational assignments and analysis of the fundamental modes of the compound are also performed. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR and (13)C NMR chemical shifts calculated by all DFT methods are consistent with the experimental data. However, the NMR shielding tensors computed at the B3LYP/6-31+G(d,p) level of theory are in better agreement with experimental (1)H NMR and (13)C NMR spectra. The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA. In addition, some quantum descriptors of the molecule are calculated and conformational analysis is performed and the results were compared with the crystallographic data. Copyright © 2011 Elsevier B.V. All rights reserved.

  3. Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

    Science.gov (United States)

    Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

    2016-12-01

    The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. UV spectroscopy applied to stratospheric chemistry, methods and results

    Energy Technology Data Exchange (ETDEWEB)

    Karlsen, K.

    1996-03-01

    The publication from the Norwegian Institute for Air Research (NILU) deals with an investigation done on stratospheric chemistry by UV spectroscopy. The scientific goals are briefly discussed, and it gives the results from the measuring and analysing techniques used in the investigation. 6 refs., 11 figs.

  5. Quantitative methods for structural characterization of proteins based on deep UV resonance Raman spectroscopy.

    Science.gov (United States)

    Shashilov, Victor A; Sikirzhytski, Vitali; Popova, Ludmila A; Lednev, Igor K

    2010-09-01

    Here we report on novel quantitative approaches for protein structural characterization using deep UV resonance Raman (DUVRR) spectroscopy. Specifically, we propose a new method combining hydrogen-deuterium (HD) exchange and Bayesian source separation for extracting the DUVRR signatures of various structural elements of aggregated proteins including the cross-beta core and unordered parts of amyloid fibrils. The proposed method is demonstrated using the set of DUVRR spectra of hen egg white lysozyme acquired at various stages of HD exchange. Prior information about the concentration matrix and the spectral features of the individual components was incorporated into the Bayesian equation to eliminate the ill-conditioning of the problem caused by 100% correlation of the concentration profiles of protonated and deuterated species. Secondary structure fractions obtained by partial least squares (PLS) and least squares support vector machines (LS-SVMs) were used as the initial guess for the Bayessian source separation. Advantages of the PLS and LS-SVMs methods over the classical least squares calibration (CLSC) are discussed and illustrated using the DUVRR data of the prion protein in its native and aggregated forms. Copyright (c) 2010 Elsevier Inc. All rights reserved.

  6. Development of a molecular method for testing the effectiveness of UV systems on-site.

    Science.gov (United States)

    Nizri, Limor; Vaizel-Ohayon, Dalit; Ben-Amram, Hila; Sharaby, Yehonatan; Halpern, Malka; Mamane, Hadas

    2017-12-15

    We established a molecular method for quantifying ultraviolet (UV) disinfection efficacy using total bacterial DNA in a water sample. To evaluate UV damage to the DNA, we developed the "DNA damage" factor, which is a novel cultivation-independent approach that reveals UV-exposure efficiency by applying a simple PCR amplification method. The study's goal was to prove the feasibility of this method for demonstrating the efficiency of UV systems in the field using flow-through UV reactors. In laboratory-based experiments using seeded bacteria, the DNA damage tests demonstrated a good correlation between PCR products and UV dose. In the field, natural groundwater sampled before and after being subjected to the full-scale UV reactors was filtered, and the DNA extracted from the filtrate was subjected to PCR amplification for a 900-bp fragment of the 16S rRNA gene with initial DNA concentrations of 0.1 and 1 ng/μL. In both cases, the UV dose predicted and explained a significant proportion of the variance in the log inactivation ratio and DNA damage factor. Log inactivation ratio was very low, as expected in groundwater due to low initial bacterial counts, whereas the DNA damage factor was within the range of values obtained in the laboratory-based experiments. Consequently, the DNA damage factor reflected the true performance of the full-scale UV system during operational water flow by using the indigenous bacterial array present in a water sample. By applying this method, we were able to predict with high confidence, the UV reactor inactivation potential. For method validation, laboratory and field iterations are required to create a practical field calibration curve that can be used to determine the expected efficiency of the full-scale UV system in the field under actual operation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Geographical identification of saffron (Crocus sativus L.) by linear discriminant analysis applied to the UV-visible spectra of aqueous extracts.

    Science.gov (United States)

    D'Archivio, Angelo Antonio; Maggi, Maria Anna

    2017-03-15

    We attempted geographical classification of saffron using UV-visible spectroscopy, conventionally adopted for quality grading according to the ISO Normative 3632. We investigated 81 saffron samples produced in L'Aquila, Città della Pieve, Cascia, and Sardinia (Italy) and commercial products purchased in various supermarkets. Exploratory principal component analysis applied to the UV-vis spectra of saffron aqueous extracts revealed a clear differentiation of the samples belonging to different quality categories, but a poor separation according to the geographical origin of the spices. On the other hand, linear discriminant analysis based on 8 selected absorbance values, concentrated near 279, 305 and 328nm, allowed a good distinction of the spices coming from different sites. Under severe validation conditions (30% and 50% of saffron samples in the evaluation set), correct predictions were 85 and 83%, respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. A novel and simple fabrication method of embedded SU-8 micro channels by direct UV lithography

    International Nuclear Information System (INIS)

    Fu, C; Hung, C; Huang, H

    2006-01-01

    In this paper, we presents a novel and simple method to fabricate embedded micro channels. The method based on different light absorption properties of the SU-8 thick photoresist under different incident UV wavelengths. The channel structures are defined by the ordinary I-line, while the cover layer is patterned by the deep UV. Because the deep UV is obtained directly on the same aligner with a set of filter mirrors, the embedded channel can be easily produced without other rare facilities. Besides, the relationship between the thickness of the top layer and the exposure dose of the deep UV has been measured by an ingeniously designed experiment. The specific thickness of the top layer of the embedded micro channel can then be secured by the specific deep-UV exposure dose. Further more, many meaningful mechanical structures have been realized by this method, the material property of the top layer are also measured

  9. Requirements of blue, UV-A, and UV-B light for normal growth of higher plants, as assessed by actions spectra for growth and related phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Hashimoto, T. [Kobe Women`s Univ., Higashisuma (Japan)

    1994-12-31

    It is very important for experimental purposes, as well as for the practical use of plants when not enough sunlight is available. To grow green higher plants in their normal forms under artificial lighting constructing efficient and economically reasonable lighting systems is not an easy task. One possible approach would be to simulate sunlight in intensity and the radiation spectrum, but its high construction and running costs are not likely to allow its use in practice. Sunlight may be excessive in irradiance in some or all portions of the spectrum. Reducing irradiance and removing unnecessary wavebands might lead to an economically feasible light source. However, removing or reducing a particular waveband from sunlight for testing is not easy. Another approach might be to find the wavebands required for respective aspects of plant growth and to combine them in a proper ratio and intensity. The latter approach seems more practical and economical, and the aim of this Workshop lies in advancing this approach. I summarize our present knowledge on the waveband requirements of higher plants for the regions of blue, UV-A and UV-B.

  10. UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

    Energy Technology Data Exchange (ETDEWEB)

    Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

    2015-07-01

    The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  11. 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

  12. 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

  13. The influence of light spectra, UV-A, and growth regulators on the in vitro seed germination of Senecio cineraria DC.

    Directory of Open Access Journals (Sweden)

    Cristiane Pimentel Victório

    2010-10-01

    Full Text Available This study was carried out to investigate the effects of light spectra, additional UV-A, and different growth regulators on the in vitro germination of Senecio cineraria DC. Seeds were surface-sterilized and inoculated in MS medium to evaluate the following light spectra: white, white plus UV-A, blue, green, red or darkness. The maximum germinability was obtained using MS0 medium under white light (30% and MS + 0.3 mg L-1 GA3 in the absence of light (30.5%. S. cineraria seeds were indifferent to light. Blue and green lights inhibited germination. Different concentrations of gibberellic acid (GA3 (0.1; 0.4; 0.6; 0.8; 1.0 and 2.0 mg L-1 and indole-3-acetic acid IAA (0.1; 0.3 and 1.0 mg L-1 were evaluated under white light and darkness. No concentration of GA3 enhanced seed germination percentage under white light. However, when the seeds were maintained in darkness, GA3 improved germination responses in all tested concentrations, except at 1.0 mg L-1. Under white light, these concentrations also increased the germination time and reduced germination rate. Germination rate, under light or darkness, was lower using IAA compared with GA3.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  15. 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.

  16. 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

  17. 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)

  18. 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)

  19. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

    Science.gov (United States)

    Hapke, B.; Wells, E.; Wagner, J.; Partlow, W.

    1981-01-01

    Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

  20. 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.)

  1. 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

  2. Action spectra for the depression of photosynthesis by UV irradiation in Lactuca sativa L. and Rumex alpinus L

    International Nuclear Information System (INIS)

    Bogenrieder, A.

    1982-01-01

    In previous investigations it was shown that effects of UV on photosynthesis, growth and development of higher plants are mainly inhibitory, although over a long period stimulation may also be seen. These short term effects can often, depending on wavelength and fluence rate, to be found after only a few minutes. Further investigations showed that even by the highest available UB fluence rates, a linear relationship between total fluence and depression of photosynthesis occurred, at least for an irradiation period of 6 hours (Bogenrieder and Klein 1982). An action spectrum for this relatively short term effect is presented. (orig./AJ)

  3. Validated UV-Spectrophotometric Methods for Determination of Gemifloxacin Mesylate in Pharmaceutical Tablet Dosage Forms

    Directory of Open Access Journals (Sweden)

    R. Rote Ambadas

    2010-01-01

    Full Text Available Two simple, economic and accurate UV spectrophotometric methods have been developed for determination of gemifloxacin mesylate in pharmaceutical tablet formulation. The first UV-spectrophotometric method depends upon the measurement of absorption at the wavelength 263.8 nm. In second area under curve method the wavelength range for detection was selected from 268.5-258.5 nm. Beer’s law was obeyed in the range of 2 to 12 μgmL-1 for both the methods. The proposed methods was validated statistically and applied successfully to determination of gemifloxacin mesylate in pharmaceutical formulation.

  4. The UV-A and visible solar irradiance spectrum: inter-comparison of absolutely calibrated, spectrally medium resolution solar irradiance spectra from balloon- and satellite-borne measurements

    Directory of Open Access Journals (Sweden)

    W. Gurlit

    2005-01-01

    Full Text Available Within the framework of the ENVISAT/-SCIAMACHY satellite validation, solar irradiance spectra are absolutely measured at moderate resolution in the UV/visible spectral range (in the UV from 316.7-418 nm and the visible from 400-652 nm at a full width half maximum resolution of 0.55 nm and 1.48 nm, respectively from aboard the azimuth-controlled LPMA/DOAS balloon gondola at around 32 km balloon float altitude. After accounting for the atmospheric extinction due to Rayleigh scattering and gaseous absorption (O3 and NO2, the measured solar spectra are compared with previous observations. Our solar irradiance spectrum perfectly agrees within +0.03% with the re-calibrated Kurucz et al. (1984 solar spectrum (Fontenla et al., 1999, called MODTRAN 3.7 in the visible spectral range (415-650 nm, but it is +2.1% larger in the (370-415 nm wavelength interval, and -4% smaller in the UV-A spectral range (316.7-370 nm, when the Kurucz spectrum is convolved to the spectral resolution of our instrument. Similar comparisons of the SOLSPEC (Thuillier et al., 1997, 1998a, b and SORCE/SIM (Harder et al., 2000 solar spectra with MODTRAN 3.7 confirms our findings with the values being -0.5%, +2%, and -1.4% for SOLSPEC -0.33%, -0.47%, and -6.2% for SORCE/SIM, respectively. Comparison of the SCIAMACHY solar spectrum from channels 1 to 4 (- re-calibrated by the University of Bremen - with MODTRAN 3.7 indicates an agreement within -0.4% in the visible spectral range (415-585 nm, -1.6% within the 370-415 nm, and -5.7% within 325-370 nm wavelength interval, in agreement with the results of the other sensors. In agreement with findings of Skupin et al. (2002 our study emphasizes that the present ESA SCIAMACHY level 1 calibration is systematically +15% larger in the considered wavelength intervals when compared to all available other solar irradiance measurements.

  5. 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)

  6. 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.)

  7. A chemometric method for correcting FTIR spectra of biomaterials for interference from water in KBr discs

    Science.gov (United States)

    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...

  8. The Electromagnetic Counterpart of the Binary Neutron Star Merger LIGO/Virgo GW170817. III. Optical and UV Spectra of a Blue Kilonova from Fast Polar Ejecta

    Energy Technology Data Exchange (ETDEWEB)

    Nicholl, M.; Berger, E.; Kasen, D.; Metzger, B. D.; Elias, J.; Briceño, C.; Alexander, K. D.; Blanchard, P. K.; Chornock, R.; Cowperthwaite, P. S.; Eftekhari, T.; Fong, W.; Margutti, R.; Villar, V. A.; Williams, P. K. G.; Brown, W.; Annis, J.; Bahramian, A.; Brout, D.; Brown, D. A.; Chen, H. -Y.; Clemens, J. C.; Dennihy, E.; Dunlap, B.; Holz, D. E.; Marchesini, E.; Massaro, F.; Moskowitz, N.; Pelisoli, I.; Rest, A.; Ricci, F.; Sako, M.; Soares-Santos, M.; Strader, J.

    2017-10-16

    We present optical and ultraviolet spectra of the first electromagnetic counterpart to a gravitational wave (GW) source, the binary neutron star merger GW170817. Spectra were obtained nightly between 1.5 and 9.5 days post-merger, using the SOAR and Magellan telescopes; the UV spectrum was obtained with the \\textit{Hubble Space Telescope} at 5.5 days. Our data reveal a rapidly-fading blue component ($T\\approx5500$ K at 1.5 days) that quickly reddens; spectra later than $\\gtrsim 4.5$ days peak beyond the optical regime. The spectra are mostly featureless, although we identify a possible weak emission line at $\\sim 7900$ \\AA\\ at $t\\lesssim 4.5$ days. The colours, rapid evolution and featureless spectrum are consistent with a "blue" kilonova from polar ejecta comprised mainly of light $r$-process nuclei with atomic mass number $A\\lesssim 140$. This indicates a sight-line within $\\theta_{\\rm obs}\\lesssim 45^{\\circ}$ of the orbital axis. Comparison to models suggests $\\sim0.03$ M$_\\odot$ of blue ejecta, with a velocity of $\\sim 0.3c$. The required lanthanide fraction is $\\sim 10^{-4}$, but this drops to $<10^{-5}$ in the outermost ejecta. The large velocities point to a dynamical origin, rather than a disk wind, for this blue component, suggesting that both binary constituents are neutron stars (as opposed to a binary consisting of a neutron star and a black hole). For dynamical ejecta, the high mass favors a small neutron star radius of $\\lesssim 12$ km. This mass also supports the idea that neutron star mergers are a major contributor to $r$-process nucleosynthesis.

  9. Method development and validation of potent pyrimidine derivative by UV-VIS spectrophotometer.

    Science.gov (United States)

    Chaudhary, Anshu; Singh, Anoop; Verma, Prabhakar Kumar

    2014-12-01

    A rapid and sensitive ultraviolet-visible (UV-VIS) spectroscopic method was developed for the estimation of pyrimidine derivative 6-Bromo-3-(6-(2,6-dichlorophenyl)-2-(morpolinomethylamino) pyrimidine4-yl) -2H-chromen-2-one (BT10M) in bulk form. Pyrimidine derivative was monitored at 275 nm with UV detection, and there is no interference of diluents at 275 nm. The method was found to be linear in the range of 50 to 150 μg/ml. The accuracy and precision were determined and validated statistically. The method was validated as a guideline. The results showed that the proposed method is suitable for the accurate, precise, and rapid determination of pyrimidine derivative. Graphical Abstract Method development and validation of potent pyrimidine derivative by UV spectroscopy.

  10. Investigation on intermolecular interaction between berberine and β-cyclodextrin by 2D UV-Vis asynchronous spectra.

    Science.gov (United States)

    He, Anqi; Kang, Xiaoyan; Xu, Yizhuang; Noda, Isao; Ozaki, Yukihiro; Wu, Jinguang

    2017-10-05

    The interaction between berberine chloride and β-cyclodextrin (β-CyD) is investigated via 2D asynchronous UV-Vis spectrum. The occurrence of cross peaks around (420nm, 420nm) in 2D asynchronous spectrum reveals that specific intermolecular interaction indeed exists between berberine chloride and β-CyD. In spite of the difficulty caused by overlapping of cross peaks, we manage to confirm that the 420nm band of berberine undergoes a red-shift, and its bandwidth decreases under the interaction with β-CyD. The red-shift of the 420nm band that can be assigned to n-π* transition indicates the environment of berberine becomes more hydrophobic. The above spectral behavior is helpful in understanding why the solubility of berberine is enhanced by β-CyD. Copyright © 2017. Published by Elsevier B.V.

  11. Studies of the Raman Spectra of Cyclic and Acyclic Molecules: Combination and Prediction Spectrum Methods

    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.

  12. 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.)

  13. A Study on the Application of UV Sterilization Method in HVAC System

    International Nuclear Information System (INIS)

    Cho, S. W.; Park, J. S.; Seo, I. W.; Lim, K. R.; An, W. S.; Oh, S. H.; Lee, K. W.; Kim, J. G.; Kwon, S. J.

    2005-04-01

    The objective of this report is to study on the application of UV sterilization method on HVAC system in building. One type of commercial UV lamp was utilized during this research. It was 1,050 mm length, 24.5 mm diameter, 65 w lamp output, single ended lamp intended for insertion into al frame from inside. Twenty six lamps were mounted and operated in cross flow. They were allowed to operate for at least 30 minutes prior to beginning each test. The test rig was operated at 2.5 m/s and 20 .deg. C, and the relatively humidity 21.6 %RH. The effect of UV sterilization are investigated that as the general virus about 94 %, the mold microbe about 64 % and the bacillus about 86 %, respectively. Following this report will be used important data for the design and manufacture of the UV

  14. A Study on the Application of UV Sterilization Method in HVAC System

    Energy Technology Data Exchange (ETDEWEB)

    Cho, S. W.; Park, J. S.; Seo, I. W.; Lim, K. R.; An, W. S.; Oh, S. H.; Lee, K. W.; Kim, J. G.; Kwon, S. J

    2005-04-15

    The objective of this report is to study on the application of UV sterilization method on HVAC system in building. One type of commercial UV lamp was utilized during this research. It was 1,050 mm length, 24.5 mm diameter, 65 w lamp output, single ended lamp intended for insertion into al frame from inside. Twenty six lamps were mounted and operated in cross flow. They were allowed to operate for at least 30 minutes prior to beginning each test. The test rig was operated at 2.5 m/s and 20 .deg. C, and the relatively humidity 21.6 %RH. The effect of UV sterilization are investigated that as the general virus about 94 %, the mold microbe about 64 % and the bacillus about 86 %, respectively. Following this report will be used important data for the design and manufacture of the UV.

  15. UTILIZING SYNTHETIC UV SPECTRA TO EXPLORE THE PHYSICAL BASIS FOR THE CLASSIFICATION OF LAMBDA BOÖTIS STARS

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Kwang-Ping; Johnson, Dustin M.; Tarbell, Erik S.; Romo, Christopher A.; Prabhaker, Arvind [Cal. State Univ., Fullerton, Fullerton, CA (United States); Neff, James E.; Steele, Patricia A. [College of Charleston, Charleston, SC (United States); Gray, Richard O. [Appalachian State Univ., Boone, NC (United States); Corbally, Christopher J. [Vatican Observatory, Tucson, AZ (United States)

    2016-04-15

    Lambda Boo-type stars are a group of late B to early F-type Population I dwarfs that show mild to extreme deficiencies of iron-peak elements (up to 2 dex), but their C, N, O, and S abundances are near solar. This intriguing stellar class has recently regained the spotlight because of the directly imaged planets around a confirmed Lambda Boo star, HR 8799, and a suggested Lambda Boo star, Beta Pictoris. The discovery of a giant asteroid belt around Vega, another possible Lambda Boo star, also suggests hidden planets. The possible link between Lambda Boo stars and planet-bearing stars motivates us to study Lambda Boo stars systematically. Since the peculiar nature of the prototype Lambda Boötis was first noticed in 1943, Lambda Boo candidates published in the literature have been selected using widely different criteria. In order to determine the origin of Lambda Boo stars’ unique abundance pattern and to better discriminate between theories explaining the Lambda Boo phenomenon, a consistent working definition of Lambda Boo stars is needed. We have re-evaluated all published Lambda Boo candidates and their available ultraviolet and visible spectra. In this paper, using observed and synthetic spectra, we explore the physical basis for the classification of Lambda Boo stars, and develop quantitative criteria that discriminate metal-poor stars from bona fide Lambda Boo stars. Based on these stricter Lambda Boo classification criteria, we conclude that neither Beta Pictoris nor Vega should be classified as Lambda Boo stars.

  16. UTILIZING SYNTHETIC UV SPECTRA TO EXPLORE THE PHYSICAL BASIS FOR THE CLASSIFICATION OF LAMBDA BOÖTIS STARS

    International Nuclear Information System (INIS)

    Cheng, Kwang-Ping; Johnson, Dustin M.; Tarbell, Erik S.; Romo, Christopher A.; Prabhaker, Arvind; Neff, James E.; Steele, Patricia A.; Gray, Richard O.; Corbally, Christopher J.

    2016-01-01

    Lambda Boo-type stars are a group of late B to early F-type Population I dwarfs that show mild to extreme deficiencies of iron-peak elements (up to 2 dex), but their C, N, O, and S abundances are near solar. This intriguing stellar class has recently regained the spotlight because of the directly imaged planets around a confirmed Lambda Boo star, HR 8799, and a suggested Lambda Boo star, Beta Pictoris. The discovery of a giant asteroid belt around Vega, another possible Lambda Boo star, also suggests hidden planets. The possible link between Lambda Boo stars and planet-bearing stars motivates us to study Lambda Boo stars systematically. Since the peculiar nature of the prototype Lambda Boötis was first noticed in 1943, Lambda Boo candidates published in the literature have been selected using widely different criteria. In order to determine the origin of Lambda Boo stars’ unique abundance pattern and to better discriminate between theories explaining the Lambda Boo phenomenon, a consistent working definition of Lambda Boo stars is needed. We have re-evaluated all published Lambda Boo candidates and their available ultraviolet and visible spectra. In this paper, using observed and synthetic spectra, we explore the physical basis for the classification of Lambda Boo stars, and develop quantitative criteria that discriminate metal-poor stars from bona fide Lambda Boo stars. Based on these stricter Lambda Boo classification criteria, we conclude that neither Beta Pictoris nor Vega should be classified as Lambda Boo stars

  17. 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.)

  18. Specific behavior of the p-aminothiophenol--silver sol system in their Ultra-Violet-Visible (UV-Visible) and Surface Enhanced Raman (SERS) spectra.

    Science.gov (United States)

    Firkala, Tamás; Tálas, Emília; Mihály, Judith; Imre, Tímea; Kristyán, Sándor

    2013-11-15

    The UV-Visible and Surface Enhanced Raman Spectroscopy (SERS) behavior of silver sol (a typical SERS agent) were studied in the presence of different bifunctional thiols such as p-aminothiophenol, p-mercaptobenzoic acid, p-nitrothiophenol, p-aminothiophenol hydrochloride, and 2-mercaptoethylamine hydrochloride in diluted aqueous solution. Our results confirm that the p-aminothiophenol induced aggregation of citrate stabilized silver colloid originates from its electrostatic nature, as well as the azo-bridge formation cannot be the reason of the observed time dependent UV-Visible spectra. Based on our parallel SERS and electrospray ionization mass spectrometry measurements, we have concluded that certain amount of oxidized form of the probe molecule has to be present for the so-called b2-mode enhancement in the SERS spectrum of p-aminothiophenol. Our findings seem to support the idea that the azo-bridge formation is responsible for the b2-mode enhancement in the SERS spectrum of p-aminothiophenol. Copyright © 2013 Elsevier Inc. All rights reserved.

  19. ICH Guidelines-compliant HPLC-UV Method for Pharmaceutical ...

    African Journals Online (AJOL)

    NICOLAAS

    samples; (2) the method devoted to analysis of plasma samples is relying on intensive and costly ... by Saudi Food & Drug Authority Laboratories (Riyadh, Saudi. Arabia). .... The ruggedness of the method was evaluated by altering the .... PDGFRb+ perivascular progenitor cells in tumours regulate pericyte differentiation and ...

  20. A new method for estimating UV fluxes at ground level in cloud-free conditions

    Science.gov (United States)

    Wandji Nyamsi, William; Pitkänen, Mikko R. A.; Aoun, Youva; Blanc, Philippe; Heikkilä, Anu; Lakkala, Kaisa; Bernhard, Germar; Koskela, Tapani; Lindfors, Anders V.; Arola, Antti; Wald, Lucien

    2017-12-01

    A new method has been developed to estimate the global and direct solar irradiance in the UV-A and UV-B at ground level in cloud-free conditions. It is based on a resampling technique applied to the results of the k-distribution method and the correlated-k approximation of Kato et al. (1999) over the UV band. Its inputs are the aerosol properties and total column ozone that are produced by the Copernicus Atmosphere Monitoring Service (CAMS). The estimates from this new method have been compared to instantaneous measurements of global UV irradiances made in cloud-free conditions at five stations at high latitudes in various climates. For the UV-A irradiance, the bias ranges between -0.8 W m-2 (-3 % of the mean of all data) and -0.2 W m-2 (-1 %). The root mean square error (RMSE) ranges from 1.1 W m-2 (6 %) to 1.9 W m-2 (9 %). The coefficient of determination R2 is greater than 0.98. The bias for UV-B is between -0.04 W m-2 (-4 %) and 0.08 W m-2 (+13 %) and the RMSE is 0.1 W m-2 (between 12 and 18 %). R2 ranges between 0.97 and 0.99. This work demonstrates the quality of the proposed method combined with the CAMS products. Improvements, especially in the modeling of the reflectivity of the Earth's surface in the UV region, are necessary prior to its inclusion into an operational tool.

  1. 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

  2. Observations of Hsub(β) and He II lambda 4686 lines ;.n flare spectra of UV Cet type stars

    International Nuclear Information System (INIS)

    Petrov, P.P.; Chugajnov, P.F.; Shcherbakov, A.G.

    1984-01-01

    Spectroscopic observations with a 0.7-1.n A resolution and photoelectric B-system observations of flare stars AD Leo, DT Vir, YZ CMi and UV Cet are reported. Three flares of AD Leo and three flares of YZ CMi were recorded. In two flares of AD Leo and two flares of YZ CMi the increase of the central intensity of Hsub(β) was observed 10-20 minutes before the flare maxima. In three of them no difference was foUnd in the star brigthness during the preflare increase of Hsub(β) and during the quiet state. It was discovered, that in two flares wide (+-15 A, +-10 A) emission wings of Hsub(β) appear mainly near the flare maxima. The emission line He 2 lambda 4686 was found neither in the quiet state of stars nor during the flares. The following conlclusions are drawn: 1) preflares are characterized by a prevailing increase of the line emission; 2) the emission wings of Hsub(β) occur during the flare maxima owing to the Stark-effect (n sub (e) approximately 10 14 -10 15 cm -3 ) and mass motions; 3) only a very weak He 2 lamdda 4686 emission may appear during the flare maxima due to the cascade recombinations of He 3 caused by the increase of the X-ray flux

  3. 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

  4. 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

  5. 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.

  6. A Simple UV Spectrophotometric Method for the Determination of ...

    African Journals Online (AJOL)

    The method was also used in the determination of the content of levofloxacin in two commercial brands of levofloxacin in the Nigerian market. Results: The regression data for the calibration plots exhibited good linear relationship (r = 0.999) over a concentration range of 0.25 – 12.0 ìg/ml and the linear regression equation ...

  7. 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)

  8. 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.

  9. 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)

  10. Analysis of mutant frequencies and mutation spectra in hMTH1 knockdown TK6 cells exposed to UV radiation

    Energy Technology Data Exchange (ETDEWEB)

    Fotouhi, Asal [Center for Radiation Protection Research, Department of Molecular Biosciences, Wenner-Gren Institute, Stockholm University (Sweden); Hagos, Winta Woldai [Department of Toxicogenetics, Leiden University Medical Center, Leiden (Netherlands); Ilic, Marina; Wojcik, Andrzej; Harms-Ringdahl, Mats [Center for Radiation Protection Research, Department of Molecular Biosciences, Wenner-Gren Institute, Stockholm University (Sweden); Gruijl, Frank de [Department of Dermatology, Leiden University Medical Center, Leiden (Netherlands); Mullenders, Leon; Jansen, Jacob G. [Department of Toxicogenetics, Leiden University Medical Center, Leiden (Netherlands); Haghdoost, Siamak, E-mail: Siamak.Haghdoost@su.se [Center for Radiation Protection Research, Department of Molecular Biosciences, Wenner-Gren Institute, Stockholm University (Sweden)

    2013-11-15

    Highlights: • hMTH1 protects cells from mutagenesis induced by UVA and UVB, but not UVC. • No protective role of hMTH1 in cell survival post UVB and UVC irradiation. • hMTH1 prevents induction of transition-type mutations at AT and GC post UVA irradiation. • 2-OH-dATP rather than 8-oxo-dGTP in the nucleotide pool likely contributes in UVA-induced mutations. - Abstract: Ultraviolet radiation is a highly mutagenic agent that damages the DNA by the formation of mutagenic photoproducts at dipyrimidine sites and by oxidative DNA damages via reactive oxygen species (ROS). ROS can also give rise to mutations via oxidation of dNTPs in the nucleotide pool, e.g. 8-oxo-dGTP and 2-OH-dATP and subsequent incorporation during DNA replication. Here we show that expression of human MutT homolog 1 (hMTH1) which sanitizes the nucleotide pool by dephosphorylating oxidized dNTPs, protects against mutagenesis induced by long wave UVA light and by UVB light but not by short wave UVC light. Mutational spectra analyses of UVA-induced mutations at the endogenous Thymidine kinase gene in human lymphoblastoid cells revealed that hMTH1 mainly protects cells from transitions at GC and AT base pairs.

  11. A consensus successive projections algorithm--multiple linear regression method for analyzing near infrared spectra.

    Science.gov (United States)

    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.

  12. A method for UV-bonding in the fabrication of glass electrophoretic microchips.

    Science.gov (United States)

    Huang, Z; Sanders, J C; Dunsmor, C; Ahmadzadeh, H; Landers, J P

    2001-10-01

    This paper presents an approach for the development of methodologies amenable to simple and inexpensive microchip fabrication, potentially applicable to dissimilar materials bonding and chip integration. The method involves a UV-curable glue that can be used for glass microchip fabrication bonding at room temperature. This involves nothing more than fabrication of glue "guide channels" into the microchip architecture that upon exposure to the appropriate UV light source, bonds the etched plate and cover plate together. The microchip performance was verified by capillary zone electrophoresis (CZE) of small fluorescent molecules with no microchannel surface modification carried out, as well as with a DNA fragment separation following surface modification. The performance of these UV-bonded electrophoretic microchips indicates that this method may provide an alternative to high temperature bonding.

  13. 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)

  14. 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

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

    Science.gov (United States)

    Youssef, Rasha M.; Maher, Hadir M.

    2008-10-01

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

  16. The effect of radiation-thermal treatment on the physicochemical properties of the Ni-Mo/Al2O3 hydrotreatment catalyst. II. UV-Vis diffuse reflectance spectra of surface compounds after irradiation

    International Nuclear Information System (INIS)

    Solovetskii, Yu.I.; Miroshinichenko, I.I.; Lunin, V.V.

    1993-01-01

    Radiation-thermal damage of the surface and the active metal phases of hydrodesulfurization Ni-Mo/Al 2 O 3 catalysts by a fast electron beam of up to 2.0 MeV energy was studied. UV-Vis diffuse reflectance spectra of the industrial and model coked systems after radiation-thermal treatment were measured. 14 refs., 2 figs

  17. 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

  18. Three different spectrophotometric methods manipulating ratio spectra for determination of binary mixture of Amlodipine and Atorvastatin

    Science.gov (United States)

    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.

  19. THE DETERMINATION OF BUPROPION HYDROCHLORIDE IN PHARMACEUTICAL DOSAGE FORMS BY ORIGINAL UV- AND SECOND DERIVATIVE UV SPECTROPHOTOMETRY, POTENTIOMETRIC AND CONDUCTOMETRIC METHODS

    Directory of Open Access Journals (Sweden)

    Duygu YENİCELİ

    2010-08-01

    Full Text Available Spectrophotometric, potentiometric and conductometric methods are developed for the determination of bupropion hydrochloride (BLIP in pharmaceutical tablets. For the first method, original UV-spectrophotometry, 252 nm was determined as the optimum wavelength and used for the determinations. For the other method, second derivative UV spectrophotometry, the absorbances were measured at 217.4 and 221.8 nm and the distance between these extremum values was determined according to peak to peak method. Two spectrophotometric methods were validated over the concentration range of 5.72 - 20.03 ug/mL. The limit of detection and limit of quantitation values of original UV-spectrophotometry were 0.75 ug/mL and 2.28 jug/mL. Also, these parameters were determined as 0.23 ug/mL and 0.68 ug/mL respectively, for the second derivative UV spectrophotometry. Developed methods were fully validated and the applicability of the methods for the determination of BUP in pharmaceuticals were demonstrated. Also, simple potentiometric and conductometric methods were developed and the applicability of these methods were demonstrated. The results of four analytical methods were compared with ANOVA test and no significant difference was found statistically. As a result, the developed methods could be proposed to the rutin content analysis to be simple, cheap, accurate, and precise

  20. Specific absorption spectra of hemoglobin at different PO2 levels: potential noninvasive method to detect PO2 in tissues.

    Science.gov (United States)

    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.

  1. 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...

  2. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    Science.gov (United States)

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  3. A method to reproduce alpha-particle spectra measured with semiconductor detectors.

    Science.gov (United States)

    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.

  4. A high-resolution neutron spectra unfolding method using the Genetic Algorithm technique

    CERN Document Server

    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.

  5. Measurement of neutron spectra in varied environments by the foil-activation method with arbitrary trials

    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

  6. A new method for rapid determination of carbohydrate and total carbon concentrations using UV spectrophotometry.

    Science.gov (United States)

    Albalasmeh, Ammar A; Berhe, Asmeret Asefaw; Ghezzehei, Teamrat A

    2013-09-12

    A new UV spectrophotometry based method for determining the concentration and carbon content of carbohydrate solution was developed. This method depends on the inherent UV absorption potential of hydrolysis byproducts of carbohydrates formed by reaction with concentrated sulfuric acid (furfural derivatives). The proposed method is a major improvement over the widely used Phenol-Sulfuric Acid method developed by DuBois, Gilles, Hamilton, Rebers, and Smith (1956). In the old method, furfural is allowed to develop color by reaction with phenol and its concentration is detected by visible light absorption. Here we present a method that eliminates the coloration step and avoids the health and environmental hazards associated with phenol use. In addition, avoidance of this step was shown to improve measurement accuracy while significantly reducing waiting time prior to light absorption reading. The carbohydrates for which concentrations and carbon content can be reliably estimated with this new rapid Sulfuric Acid-UV technique include: monosaccharides, disaccharides and polysaccharides with very high molecular weight. Copyright © 2013 Elsevier Ltd. All rights reserved.

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

    International Nuclear Information System (INIS)

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

    1988-01-01

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

  8. Isolation of UV-sensitive mutants of mouse L5178Y cells by a cell suspension spotting method

    International Nuclear Information System (INIS)

    Shiomi, T.; Hieda-Shiomi, N.; Sato, K.

    1982-01-01

    We have isolated 56 UV-sensitive mutant clones from a mouse L51 T/t line of L5178Y cells by a cell suspension spotting method. Five mutants have also been isolated from L51 T/t and L5178Y cells by the method reported by Thompson and coworkers. We divided the mutants into two groups, highly sensitive and moderately sensitive mutants, according to their sensitivity to UV irradiation. Fifty-eight mutants were highly sensitive and three were moderately sensitive to UV. The reconstruction experiments indicate that more than 90% of highly sensitive mutants were recovered by the cell suspension spotting method. Frequencies of recovered mutants highly sensitive to UV increased with increasing dose of mutagens. Recovered mutant frequency reached 10(-2) after treatment with 1.5 micrograms/ml of N-methyl-N'-nitro-N-nitrosoguanidine (MNNG) (survival 0.2%). Eight UV-sensitive mutants were divided into four complementation groups. These mutants were 2-6 times more sensitive to UV than parental L51 T/t cells in terms of D37 (dose required to reduce survival to 37%). Four representative UV-sensitive mutants which are classified into different complementation groups were examined for their sensitivity to killing by UV, 4-nitroquinoline-1-oxide (4NQO), mitomycin C (MMC), X-rays, and MNNG. All four classes of mutants were found to be cross-sensitive to UV, 4NQO, and MMC, but not sensitive to X-rays and MNNG

  9. Synthesis, structural, spectroscopic, anti-cancer and molecular docking studies on novel 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol using XRD, FTIR, NMR, UV-Vis spectra and DFT

    Science.gov (United States)

    Pavitha, P.; Prashanth, J.; Ramu, G.; Ramesh, G.; Mamatha, K.; Venkatram Reddy, Byru

    2017-11-01

    The novel titled compound 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol (AMD) has been synthesized by slow evaporation technique from mixed solvent system of methanol with anthracene-9-carbaldehyde and 2-amino-2-methylpropane-1,3-diol. The synthesized molecule AMD was characterized experimentally by single crystal XRD, FTIR, NMR and UV-Vis spectra and density functional theory (DFT) computations. The structure of the crystal has been determined as orthorhombic system with space group P 21 21 21 and the cell parameters are obtained using XRD data. The optimized ground state geometry of the molecule is determined by evaluating torsional potentials as a function of angle of free rotation around Csbnd C bonds of functional groups by DFT method employing B3LYP functional with 6-311++G(d,p) basis set. All the fundamental vibrations of the molecule are assigned unambiguously using potential energy distribution (PED) obtained in the DFT computations. The rms error between the observed and scaled frequencies is 6.20 cm-1. The values of dipole moment, polarizability and hyperpolarizability are evaluated to study the NLO behavior of the molecule. The HOMO-LUMO energies and thermodynamic parameters are also determined. The molecular electrostatic surface potential (MESP) is mapped to obtain the charge density distribution. The 1H and 13C NMR chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. UV-visible spectrum of the compound is also recorded in the region 200-800 nm to know the type of electronic transitions involved. The anti-cancer activity of AMD is determined against human breast cancer cell line MCF-7 and human prostate cancer cell line PC-3 and correlated the results with study of molecular docking against pharmacological protein IDO-1 receptor.

  10. UV spectrophotometry of the Metronidazole

    Directory of Open Access Journals (Sweden)

    O. I. Panasenko

    2013-10-01

    Full Text Available Objective. The purpose of this research was to study the UV spectrum of Metronidazole in different polarity solvents (water, 95 % ethanol, 0,1 M sodium hydroxide, 0,1 M hydrochloric acid and 5 M sulfuric acid solution, to establish the relationship between chemical structure of the analyzed compounds and the nature of their electronic spectrum. In addition, a detailed study of the ultraviolet spectra of Metronidazole in different solutions enables to select the optimal wavelength and a thinner design for Metronidazole in substance and dosage forms. Materials and methods. Spectrophotometer SPECORD 200-222U214 has been used for study of the UV spectra of Metronidazole, the quantitative methods were used. Measuring of the absorption of Metronidazole solutions has been carried out in quartz cuvettes with a layer thickness of 10 mm. Due to the fact that the test material shows selective absorption in the ultraviolet spectra, model compounds were studied at a concentration of 1 mg%. Study of electronic spectra was performed in the range of 200 to 400 nm, and the curve has been constructed in coordinates A = f (λ. It has been used water, 95% ethanol, 0,1 M NaOH, 0,1 M HCl and 5 M H2SO4 as solvents. The content of Metronidazole in substance and dosage forms calculated with the equations according to SPU. The results. Study of the UV spectra of Metronidazole and its model compounds showed that in short-wave part of spectrum due to absorption and excitation electrons of imidazole ring were transferred, and in long-wave – conjugation chromophore imidazole cycle and nitro group as electron acceptor occurred. Analysis of the UV spectra of Metronidazole enables to determine a maximum of the analytical quantification of the medicine. Conclusions. Metronidazole UV spectra in water, 95% ethanol, 0,1 M solution of NaOH, 0,1 M solution of HCl and 5 M solution of H2SO4 have been studied. Metronidazole UV spectra are characterized by two absorption bands in the

  11. Development and Validation of a Stability-Indicating LC-UV Method ...

    African Journals Online (AJOL)

    Development and Validation of a Stability-Indicating LC-UV Method for Simultaneous Determination of Ketotifen and Cetirizine in Pharmaceutical Dosage Forms. ... 5 μm) using an isocratic mobile phase that consisted of acetonitrile and 10 mM disodium hydrogen phosphate buffer (pH 6.5) in a ratio of 45:55 % v/v at a flow ...

  12. General and efficient method for calculating modulation ressponses and noise spectra of active semiconductor waveguides

    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....

  13. A method for comparison of experimental and theoretical differential neutron spectra in the Zenith reactor

    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)

  14. 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....

  15. A method for comparison of experimental and theoretical differential neutron spectra in the Zenith reactor

    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)

  16. 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...

  17. Capillary electrophoresis method with UV-detection for analysis of free amino acids concentrations in food.

    Science.gov (United States)

    Omar, Mei Musa Ali; Elbashir, Abdalla Ahmed; Schmitz, Oliver J

    2017-01-01

    Simple and inexpensive capillary electrophoresis with UV-detection method (CE-UV) was optimized and validated for determination of six amino acids namely (alanine, asparagine, glutamine, proline, serine and valine) for Sudanese food. Amino acids in the samples were derivatized with 4-chloro-7-nitro-2,1,3-benzoxadiazole (NBD-Cl) prior to CE-UV analysis. Labeling reaction conditions (100mM borate buffer at pH 8.5, labeling reaction time 60min, temperature 70°C and NBD-Cl concentration 40mM) were systematically investigated. The optimal conditions for the separation were 100mM borate buffer at pH 9.7 and detected at 475nm. The method was validated in terms of linearity, limit of detection (LOD), limit of quantification (LOQ), precision (repeatability) (RSD%) and accuracy (recovery). Good linearity was achieved for all amino acids (r(2)>0.9981) in the concentration range of 2.5-40mg/L. The LODs in the range of 0.32-0.56mg/L were obtained. Recoveries of amino acids ranging from 85% to 108%, (n=3) were obtained. The validated method was successfully applied for the determination of amino acids for Sudanese food samples. Copyright © 2016 Elsevier Ltd. All rights reserved.

  18. 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.

  19. One photopeaks' analysis of gamma spectra for the minimum square method through one data processing system

    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)

  20. Method of reinfusion of UV-irradiated autoblood in the treatment of peptic ulcer

    International Nuclear Information System (INIS)

    Murashko, V.V.; Sklyarova, M.A.; Shakhidul, Kh.; Gilis, R.Ya.; Karandashov, V.I.

    1989-01-01

    Efficiency of the reinfusion method for autoblood irradiated by UV-rays during the treatment of 40 patients with peptic ulcer of duodenum and 8 patients with peptic ulcer of stomach is studied. It isestablished that the method above promotes the fast improvement of state of health in patients, the normalization of sleep, appetite, the disappearance of asthenias, aches and the reduction of time of ulcer cicatrization up to 14±4 days. It is supposed that high efficiency of the method is caused by the improvement of microcirculation and trophicity of mucous membrane of stomach and duodenum

  1. UV Spectrophotometric Method for Determination of Cinitapride in Pure and its Solid Dosage Form

    Directory of Open Access Journals (Sweden)

    B. Thangabalan

    2009-01-01

    Full Text Available A new, rapid, precise, accurate and sensitive analytical method was developed for the UV spectrophotometric assay of cinitapride (CTP. The drug obeyed the Beer's law and showed good correlation. It showed absorption maxima at 260 nm in methanol. The linearity was observed between 5-40 µg mL-1. The results of analysis were validated by recovery studies. The recovery was more than 99%. The proposed method is the only method available for spectrophotometric determination of the drug. It is simple, precise, sensitive and reproducible and can be used for the routine quality control testing of the marketed formulations.

  2. All-Optical Method to Assess Stromal Concentration of Riboflavin in Conventional and Accelerated UV-A Irradiation of the Human Cornea.

    Science.gov (United States)

    Lombardo, Giuseppe; Micali, Norberto Liborio; Villari, Valentina; Serrao, Sebastiano; Lombardo, Marco

    2016-02-01

    We investigated the concentration of riboflavin in human donor corneas during corneal cross-linking using two-photon optical microscopy and spectrophotometry. Eight corneal tissues were de-epithelialized and soaked with 20% dextran-enriched 0.1% riboflavin solution for 30 minutes. After stromal soaking, three tissues were irradiated using a 3 mW/cm2 UV-A device for 30 minutes and three tissues irradiated using a 10 mW/cm2 device for 9 minutes. Two additional tissues were used as positive controls. A Ti:sapphire laser at 810 nm was used to perform two-photon emission fluorescence (TPEF) and second harmonic generation axial scanning measurements in all specimens before and after stromal soaking and after UV-A irradiation. In addition, spectrophotometry was used to collect the absorbance spectra of each tissue at the same time intervals. Analysis of the absorbance spectra and TPEF signals provided measures of the concentration depth profile of riboflavin in corneal stroma. After stromal soaking, the average peak concentration of riboflavin (0.020% ± 0.001%) was found between a stromal depth of 100 and 250 μm; the concentration of riboflavin was almost constant up to 320 ± 53 μm depth, then decreased toward the endothelium, though riboflavin was still enriched in the posterior stroma (0.016%% ± 0.001%). After conventional and accelerated UV-A irradiation, the concentration of riboflavin decreased uniformly 87% ± 2% and 67% ± 3% (P riboflavin in corneal stroma. The method can assist with the assessment of novel riboflavin formulations and different UV-A irradiation protocols.

  3. Facile method for liquid-exfoliated graphene size prediction by UV-visible spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Zulhelmi, E-mail: helmie83@hotmail.com [Faculty of Manufacturing Engineering, Universiti Malaysia Pahang, 26600 Pekan, Pahang (Malaysia); Yusoh, Kamal, E-mail: kamal@ump.edu.my [Faculty of Chemical Engineering and Natural Resources, Universiti Malaysia Pahang, Lebuhraya Tun Razak, 26300 Kuantan, Pahang (Malaysia)

    2016-07-19

    In this work, an application of UV spectroscopy for facile prediction of liquid –exfoliated graphene size is discussed. Dynamic light scattering method was used to estimate the graphene flake size ( whilst UV spectroscopy measurement was carried out for extinction coefficient value (ε) determination. It was found that the value of (ε) decreased gradually as the graphene size was further reduced after intense sonication time (7h). This observation showed the influence of sonication time on electronic structure of graphene. A mathematical equation was derived from log-log graph for correlation between () and (ε) value. Both values can be expressed in a single equation as ( = (3.4 × 10{sup −2}) ε{sup 1.2}).

  4. 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

  5. A Simple and Efficient Method to Improve Mechanical Properties of Collagen Scaffolds by UV Irradiation

    Directory of Open Access Journals (Sweden)

    F. Khayyatan

    2010-12-01

    Full Text Available Collagen is the major protein component of cartilage, bone, skin and connective tissue and constitutes the major part of the extracellular matrix. Collagen type I has complex structural hierarchy, which consists of treepolypeptide α-chains wound together in a rod-like helical structure. Collagen is an important biomaterial, finding many applications in the field of tissue engineering. It has been processed into various shapes, such as, gel, film, sponge and fiber. It is commonly used as the scaffolding material for tissue engineering due to its many superior properties including low antigenicity and high growth promotion. Unfortunately, poor mechanical properties and rapid degradation rates of collagen scaffolds can cause instability and difficulty in handling. By crosslinking, the structural stability of the collagen and its rate of resorption can be adapted with respect to its demanding requirements. The strength, resorption rate, and biocompatibility of collagenous biomaterials are profoundly influenced by the method and extent of crosslinking. In thisstudy, the effect of UV irradiation on collagen scaffolds has been carried out.Collagen scaffolds were fabricated using freeze drying method with freezing temperature of -80oC, then exposed to UV irradiation. Mean pore size of the scaffolds was obtained as 98.52±14.51 μm using scanning electron microscopy. Collagen scaffolds exposed to UV Irradiation (254 nm for 15 min showed the highest tensile strain (17.37±0.98 %, modulus (1.67±0.15 MPa and maximum load (24.47±2.38 cN values. As partial loss of the native collagen structure may influence attachment, migration, and proliferation of cells on collagen scaffolds, we detected no intact α-chains after SDS-Page chromatography. We demonstrate that UV irradiation is a rapid and easily controlled means of increasing the mechanical strength of collagen scaffolds without any molecular fracture.

  6. 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

  7. Determination of electron clinical spectra from percentage depth dose (PDD) curves by classical simulated annealing method

    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)

  8. Use of orthonormal polynomial expansion method to the description of the energy spectra of biological liquids

    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.

  9. Comparison of methods for H*(10) calculation from measured LaBr3(Ce) detector spectra.

    Science.gov (United States)

    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.

  10. Advanced aircraft service life monitoring method via flight-by-flight load spectra

    Science.gov (United States)

    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

  11. Simultaneous Chloramphenicol and Florfenicol Determination by A Validated DLLME-HPLC-UV Method in Pasteurized Milk

    OpenAIRE

    Karami-Osboo, Rouhollah; Miri, Ramin; Javidnia, Katayoun; Kobarfard, Farzad

    2016-01-01

    The antibiotic residues in milk are a well-known serious problem and pose several health hazards to consumers. We have described a simple, rapid, and inexpensive DLLME-HPLC/UV technique for the extraction of chloramphenicol and florfenicol residues in milk samples. Under the optimum conditions, linearity of the method was observed over the range 0.02-0.85 ?g/L with correlation coefficients > 0.999. The proposed method has been found to have a good limit of detection (signal to noise ratio = 3...

  12. UV and humidity sensing properties of ZnO nanorods prepared by the arc discharge method

    International Nuclear Information System (INIS)

    Fang, F; Futter, J; Markwitz, A; Kennedy, J

    2009-01-01

    The UV and humidity sensing properties of ZnO nanorods prepared by arc discharge have been studied. Scanning electron microscopy and photoluminescence spectroscopy were carried out to analyze the morphology and optical properties of the as-synthesized ZnO nanorods. Proton induced x-ray emission was used to probe the impurities in the ZnO nanorods. A large quantity of high purity ZnO nanorod structures were obtained with lengths of 0.5-1 μm. The diameters of the as-synthesized ZnO nanorods were found to be between 40 and 400 nm. The nanorods interlace with each other, forming 3D networks which make them suitable for sensing application. The addition of a polymeric film-forming agent (BASF LUVISKOL VA 64) improved the conductivity, as it facilitates the construction of conducting networks. Ultrasonication helped to separate the ZnO nanorods and disperse them evenly through the polymeric agent. Improved photoconductivity was measured for a ZnO nanorod sensor annealed in air at 200 deg. C for 30 min. The ZnO nanorod sensors showed a UV-sensitive photoconduction, where the photocurrent increased by nearly four orders of magnitude from 2.7 x 10 -10 to 1.0 x 10 -6 A at 18 V under 340 nm UV illumination. High humidity sensitivity and good stability were also measured. The resistance of the ZnO nanorod sensor decreased almost linearly with increasing relative humidity (RH). The resistance of the ZnO nanorods changed by approximately five orders of magnitude from 4.35 x 10 11 Ω in dry air (7% RH) to about 4.95 x 10 6 Ω in 95% RH air. It is experimentally demonstrated that ZnO nanorods obtained by the arc discharge method show excellent performance and promise for applications in both UV and humidity sensors.

  13. Validation of HPLC and UV spectrophotometric methods for the determination of meropenem in pharmaceutical dosage form.

    Science.gov (United States)

    Mendez, Andreas S L; Steppe, Martin; Schapoval, Elfrides E S

    2003-12-04

    A high-performance liquid chromatographic method and a UV spectrophotometric method for the quantitative determination of meropenem, a highly active carbapenem antibiotic, in powder for injection were developed in present work. The parameters linearity, precision, accuracy, specificity, robustness, limit of detection and limit of quantitation were studied according to International Conference on Harmonization guidelines. Chromatography was carried out by reversed-phase technique on an RP-18 column with a mobile phase composed of 30 mM monobasic phosphate buffer and acetonitrile (90:10; v/v), adjusted to pH 3.0 with orthophosphoric acid. The UV spectrophotometric method was performed at 298 nm. The samples were prepared in water and the stability of meropenem in aqueous solution at 4 and 25 degrees C was studied. The results were satisfactory with good stability after 24 h at 4 degrees C. Statistical analysis by Student's t-test showed no significant difference between the results obtained by the two methods. The proposed methods are highly sensitive, precise and accurate and can be used for the reliable quantitation of meropenem in pharmaceutical dosage form.

  14. A novel baseline-correction method for standard addition based derivative spectra and its application to quantitative analysis of benzo(a)pyrene in vegetable oil samples.

    Science.gov (United States)

    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.

  15. 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.

  16. 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)

  17. 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)

  18. Method validation using weighted linear regression models for quantification of UV filters in water samples.

    Science.gov (United States)

    da Silva, Claudia Pereira; Emídio, Elissandro Soares; de Marchi, Mary Rosa Rodrigues

    2015-01-01

    This paper describes the validation of a method consisting of solid-phase extraction followed by gas chromatography-tandem mass spectrometry for the analysis of the ultraviolet (UV) filters benzophenone-3, ethylhexyl salicylate, ethylhexyl methoxycinnamate and octocrylene. The method validation criteria included evaluation of selectivity, analytical curve, trueness, precision, limits of detection and limits of quantification. The non-weighted linear regression model has traditionally been used for calibration, but it is not necessarily the optimal model in all cases. Because the assumption of homoscedasticity was not met for the analytical data in this work, a weighted least squares linear regression was used for the calibration method. The evaluated analytical parameters were satisfactory for the analytes and showed recoveries at four fortification levels between 62% and 107%, with relative standard deviations less than 14%. The detection limits ranged from 7.6 to 24.1 ng L(-1). The proposed method was used to determine the amount of UV filters in water samples from water treatment plants in Araraquara and Jau in São Paulo, Brazil. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Classification of Argentinean Sauvignon blanc wines by UV spectroscopy and chemometric methods.

    Science.gov (United States)

    Azcarate, Silvana Mariela; Cantarelli, Miguel Ángel; Pellerano, Roberto Gerardo; Marchevsky, Eduardo Jorge; Camiña, José Manuel

    2013-03-01

    Argentina is an important worldwide wine producer. In this country, there are several recognizable provinces that produce Sauvignon blanc wines: Neuquén, Río Negro, Mendoza, and San Juan. The analysis of the provenance of these white wines is complex and requires the use of expensive and time-consuming techniques. For this reason, this work discusses the determination of the provenance of Argentinean Sauvignon blanc wines by the use of UV spectroscopy and chemometric methods, such as principal component analysis (PCA), cluster analysis (CA), linear discriminant analysis (LDA), and partial least square discriminant analysis (PLS-DA). The proposed method requires low-cost equipment and short-time analysis in comparison with other techniques. The results are in very good agreement with results based on the geographical origin of Sauvignon blanc wines. This manuscript describes a method to determine the geographical origin of Sauvignon wines from Argentina. The main advantage of this method is the use of nonexpensive techniques, such as UV-Vis spectroscopy. © 2013 Institute of Food Technologists®

  20. 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

  1. 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.)

  2. Method for improving the gamma-transition cascade spectra amplitude resolution during coincidence code computerized processing

    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

  3. Reconstruction of X-rays spectra of clinical linear accelerators using the generalized simulated annealing method

    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)

  4. 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.

  5. Chemometrics-Assisted UV Spectrophotometric and RP-HPLC Methods for the Simultaneous Determination of Tolperisone Hydrochloride and Diclofenac Sodium in their Combined Pharmaceutical Formulation.

    Science.gov (United States)

    Gohel, Nikunj Rameshbhai; Patel, Bhavin Kiritbhai; Parmar, Vijaykumar Kunvarji

    2013-01-01

    Chemometrics-assisted UV spectrophotometric and RP-HPLC methods are presented for the simultaneous determination of tolperisone hydrochloride (TOL) and diclofenac sodium (DIC) from their combined pharmaceutical dosage form. Chemometric methods are based on principal component regression and partial least-square regression models. Two sets of standard mixtures, calibration sets, and validation sets were prepared. Both models were optimized to quantify each drug in the mixture using the information included in the UV absorption spectra of the appropriate solution in the range 241-290 nm with the intervals λ = 1 nm at 50 wavelengths. The optimized models were successfully applied to the simultaneous determination of these drugs in synthetic mixture and pharmaceutical formulation. In addition, an HPLC method was developed using a reversed-phase C18 column at ambient temperature with a mobile phase consisting of methanol:acetonitrile:water (60:30:10 v/v/v), pH-adjusted to 3.0, with UV detection at 275 nm. The methods were validated in terms of linearity, accuracy, precision, sensitivity, specificity, and robustness in the range of 3-30 μg/mL for TOL and 1-10 μg/mL for DIC. The robustness of the HPLC method was tested using an experimental design approach. The developed HPLC method, and the PCR and PLS models were used to determine the amount of TOL and DIC in tablets. The data obtained from the PCR and PLS models were not significantly different from those obtained from the HPLC method at 95% confidence limit.

  6. 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

  7. EPR of gamma irradiated solid sucrose and UV spectra of its solution. An attempt for calibration of solid state/EPR dosimetry

    International Nuclear Information System (INIS)

    Yordanov, N.D.; Karakirova, Y.

    2007-01-01

    A simple new approach for independent calibration of solid state/EPR (SS/EPR) dosimetry system is reported. It is based on the fact that: (i) gamma-irradiation of solid sucrose (sugar) induces stable EPR detectable free radicals accompanied by UV detectable brown colour stable in the solid state and in solution; (ii) both the EPR intensity of gamma-irradiated solid sucrose and its solution UV absorbance linearly depend on the absorbed dose high energy radiation and may be independently used for dosimetric purpose; (iii) UV spectrometers are calibrated. The correlation between EPR response and absorbed dose radiation of solid sucrose and UV absorption of its solutions is used in the present communication for calibration purpose. The procedure of sucrose extraction from sucrose-paraffin dosimeters is described. The calibration procedure may be applied to any other (alanine, self-calibrated, etc.) SS/EPR dosimeters, simultaneously irradiated with sucrose

  8. The method of purification of waste water of NPS from petroleum oil using UV-radiation

    International Nuclear Information System (INIS)

    Kulemin, V.V.; Kareta, V.I.

    1993-01-01

    The main methods of concentration and purification of radioactive waste water of russian NPS are distillation and ion exchange. When waste water containing petroleum oil and washing matter is distillated, part of petroleum and washing matters go to the condensate. The purification of this condensate leads to pollution of ion exchange resins by petroleum oil and reduction of the filter cycle number. The purification of condensate of Russian NPS from petroleum oil is carried out using active carbon and polymer filters, but this process is not effective and fails to give pure condensate. Therefore, the authors began to search for more effective methods of purification of waste water from petroleum oil. They found that UV-radiation makes it possible to purify water from petroleum matter to concentration of the organic phase less than 0.5 mg/dm3. In this process of purification the air, contained in the water phase, was used as an oxidant. When purification is carried out in the absence of sorbents, the quantity of radioactive solid waste, which have to be recovered, decreases. During the study of purification of waste water it was found that increasing of the temperature of the process increases the rate of UV-radiation-induced oxidation of organic phase. The increase in the initial concentration of petroleum products also increases the rate of petroleum oil decomposition. The content of ions in water phase decreases the purification rate. The investigations were carried out on the laboratory scale with water and condensate from Tver's NPS

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

    Science.gov (United States)

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

    2014-08-20

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

  10. 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.

  11. 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

  12. 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)

  13. The method of extraction of subspectra with appreciably different values of hyperfine interaction parameters from Moessbauer spectra

    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

  14. Advances in analytical methods and occurrence of organic UV-filters in the environment — A review

    International Nuclear Information System (INIS)

    Ramos, Sara; Homem, Vera; Alves, Arminda; Santos, Lúcia

    2015-01-01

    UV-filters are a group of compounds designed mainly to protect skin against UVA and UVB radiation, but they are also included in plastics, furniture, etc., to protect products from light damage. Their massive use in sunscreens for skin protection has been increasing due to the awareness of the chronic and acute effects of UV radiation. Some organic UV-filters have raised significant concerns in the past few years for their continuous usage, persistent input and potential threat to ecological environment and human health. UV-filters end up in wastewater and because wastewater treatment plants are not efficient in removing them, lipophilic compounds tend to sorb onto sludge and hydrophilics end up in river water, contaminating the existing biota. To better understand the risk associated with UV-filters in the environment a thorough review regarding their physicochemical properties, toxicity and environmental degradation, analytical methods and their occurrence was conducted. Higher UV-filter concentrations were found in rivers, reaching 0.3 mg/L for the most studied family, the benzophenone derivatives. Concentrations in the ng to μg/L range were also detected for the p-aminobenzoic acid, cinnamate, crylene and benzoyl methane derivatives in lake and sea water. Although at lower levels (few ng/L), UV-filters were also found in tap and groundwater. Swimming pool water is also a sink for UV-filters and its chlorine by-products, at the μg/L range, highlighting the benzophenone and benzimidazole derivatives. Soils and sediments are not frequently studied, but concentrations in the μg/L range have already been found especially for the benzophenone and crylene derivatives. Aquatic biota is frequently studied and UV-filters are found in the ng/g-dw range with higher values for fish and mussels. It has been concluded that more information regarding UV-filter degradation studies both in water and sediments is necessary and environmental occurrences should be monitored more

  15. Advances in analytical methods and occurrence of organic UV-filters in the environment — A review

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Sara; Homem, Vera, E-mail: vhomem@fe.up.pt; Alves, Arminda; Santos, Lúcia

    2015-09-01

    UV-filters are a group of compounds designed mainly to protect skin against UVA and UVB radiation, but they are also included in plastics, furniture, etc., to protect products from light damage. Their massive use in sunscreens for skin protection has been increasing due to the awareness of the chronic and acute effects of UV radiation. Some organic UV-filters have raised significant concerns in the past few years for their continuous usage, persistent input and potential threat to ecological environment and human health. UV-filters end up in wastewater and because wastewater treatment plants are not efficient in removing them, lipophilic compounds tend to sorb onto sludge and hydrophilics end up in river water, contaminating the existing biota. To better understand the risk associated with UV-filters in the environment a thorough review regarding their physicochemical properties, toxicity and environmental degradation, analytical methods and their occurrence was conducted. Higher UV-filter concentrations were found in rivers, reaching 0.3 mg/L for the most studied family, the benzophenone derivatives. Concentrations in the ng to μg/L range were also detected for the p-aminobenzoic acid, cinnamate, crylene and benzoyl methane derivatives in lake and sea water. Although at lower levels (few ng/L), UV-filters were also found in tap and groundwater. Swimming pool water is also a sink for UV-filters and its chlorine by-products, at the μg/L range, highlighting the benzophenone and benzimidazole derivatives. Soils and sediments are not frequently studied, but concentrations in the μg/L range have already been found especially for the benzophenone and crylene derivatives. Aquatic biota is frequently studied and UV-filters are found in the ng/g-dw range with higher values for fish and mussels. It has been concluded that more information regarding UV-filter degradation studies both in water and sediments is necessary and environmental occurrences should be monitored more

  16. Validated UV-spectrophotometric method for the evaluation of the efficacy of makeup remover.

    Science.gov (United States)

    Charoennit, P; Lourith, N

    2012-04-01

    A UV-spectrophotometric method for the analysis of makeup remover was developed and validated according to ICH guidelines. Three makeup removers for which the main ingredients consisted of vegetable oil (A), mineral oil and silicone (B) and mineral oil and water (C) were sampled in this study. Ethanol was the optimal solvent because it did not interfere with the maximum absorbance of the liquid foundation at 250 nm. The linearity was determined over a range of makeup concentrations from 0.540 to 1.412 mg mL⁻¹ (R² = 0.9977). The accuracy of this method was determined by analysing low, intermediate and high concentrations of the liquid foundation and gave 78.59-91.57% recoveries with a relative standard deviation of makeup remover efficacy. © 2011 The Authors. ICS © 2011 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

  17. Novel UV-emitting single crystalline film phosphors grown by LPE method

    International Nuclear Information System (INIS)

    Zorenko, Y.; Gorbenko, V.; Savchyn, V.; Voznyak, T.; Nikl, M.; Mares, J.A.; Winnacker, A.

    2010-01-01

    This work reports the development of new types of UV-emitting phosphors based on single crystalline films (SCF) of aluminum garnet and perovskite compounds grown by the liquid phase epitaxy method. We consider peculiarities of the growth and the luminescent and scintillation properties of the following four types of UV SCF phosphors: i) Ce-doped SCF of Y-Lu-Al-perovskites with the Ce 3+ emission in the 300-450 nm range of the decay time of 16-17 ns; ii) Pr-doped SCF of Y-Lu-Al garnets and perovskites with the Pr 3+ emission in the 300-400 nm and 235-330 nm ranges with the decay time of 13-19 and 7-8 ns, respectively; iii) La 3+ or Sc 3+ doped SCF of Y-Lu-Al-garnets, emitting in the 280-400 nm range due to formation of the La Y,Lu , Sc Y,Lu and Sc Al centers with decay time of the order of several hundreds of nanoseconds; iv) Bi 3+ doped SCF of garnets with Bi 3+ emission in 275-350 nm with decay time of about 1.9 μs.

  18. A method for optimizing the cosine response of solar UV diffusers

    Science.gov (United States)

    Pulli, Tomi; Kärhä, Petri; Ikonen, Erkki

    2013-07-01

    Instruments measuring global solar ultraviolet (UV) irradiance at the surface of the Earth need to collect radiation from the entire hemisphere. Entrance optics with angular response as close as possible to the ideal cosine response are necessary to perform these measurements accurately. Typically, the cosine response is obtained using a transmitting diffuser. We have developed an efficient method based on a Monte Carlo algorithm to simulate radiation transport in the solar UV diffuser assembly. The algorithm takes into account propagation, absorption, and scattering of the radiation inside the diffuser material. The effects of the inner sidewalls of the diffuser housing, the shadow ring, and the protective weather dome are also accounted for. The software implementation of the algorithm is highly optimized: a simulation of 109 photons takes approximately 10 to 15 min to complete on a typical high-end PC. The results of the simulations agree well with the measured angular responses, indicating that the algorithm can be used to guide the diffuser design process. Cost savings can be obtained when simulations are carried out before diffuser fabrication as compared to a purely trial-and-error-based diffuser optimization. The algorithm was used to optimize two types of detectors, one with a planar diffuser and the other with a spherically shaped diffuser. The integrated cosine errors—which indicate the relative measurement error caused by the nonideal angular response under isotropic sky radiance—of these two detectors were calculated to be f2=1.4% and 0.66%, respectively.

  19. Development of a method for the characterization and operation of UV-LED for water treatment.

    Science.gov (United States)

    Kheyrandish, Ataollah; Mohseni, Madjid; Taghipour, Fariborz

    2017-10-01

    Tremendous improvements in semiconductor technology have made ultraviolet light-emitting diodes (UV-LEDs) a viable alternative to conventional UV sources for water treatment. A robust and validated experimental protocol for studying the kinetics of microorganism inactivation is key to the further development of UV-LEDs for water treatment. This study proposes a protocol to operate UV-LEDs and control their output as a polychromatic radiation source. In order to systematically develop this protocol, the results of spectral power distribution, radiation profile, and radiant power measurements of a variety of UV-LEDs are presented. A wide range of UV-LEDs was selected for this study, covering various UVA, UVB, and UVC wavelengths, viewing angles from 3.5° to 135°, and a variety of output powers. The effects of operational conditions and measurement techniques were investigated on these UV-LEDs using a specially designed and fabricated setup. Operating conditions, such as the UV-LED electrical current and solder temperature, were found to significantly affect the power and peak wavelength output. The measurement techniques and equipment, including the detector size, detector distance from the UV-LED, and potential reflection from the environment, were shown to influence the results for many of the UV-LEDs. The results obtained from these studies were analyzed and applied to the development of a protocol for UV-LED characterization. This protocol is presented as a guideline that allows the operation and control of UV-LEDs in any structure, as well as accurately measuring the UV-LED output. Such information is essential for performing a reliable UV-LED assessment for the inactivation of microorganisms and for obtaining precise kinetic data. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Proton recoil spectra in spherical proportional counters calculated with finite element and Monte Carlo methods

    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.

  1. UV-treatment in dermatology. Equipment and methods in Norwegian university hospitals

    International Nuclear Information System (INIS)

    Christensen, T.; Johnsen, B.; Johnsson, M.; Nordal, E.; Thune, P.; Kjeldstad, B.; Reitan, J.B.

    1994-12-01

    The use of phototherapy and the phototherapy-equipment were studied in five Norwegian university hospitals. The indications and the methods used were relatively similar, as well as the equipment used for dosimetry. The spectra and irradiance from the phototherapy lamps were measured and the variations in these parameters were evaluated. It is discussed whether there is a need for closer control and standardization of these parameters. The UVA-irradiance that could be experienced by the persons employed in the departments was found to be lower than the recommended limits. 12 refs., 7 figs., 6 tabs

  2. An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

    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.

  3. Validation of quantitative analysis method for triamcinolone in ternary complexes by UV-Vis spectrophotometry

    Directory of Open Access Journals (Sweden)

    GEORGE DARLOS A. AQUINO

    2011-06-01

    Full Text Available Triamcinolone (TRI, a drug widely used in the treatment of ocular inflammatory diseases, is practically insoluble in water, which limits its use in eye drops. Cyclodextrins (CDs have been used to increase the solubility or dissolution rate of drugs. The purpose of the present study was to validate a UV-Vis spectrophotometric method for quantitative analysis of TRI in inclusion complexes with beta-cyclodextrin (B-CD associated with triethanolamine (TEA (ternary complex. The proposed analytical method was validated with respect to the parameters established by the Brazilian regulatory National Agency of Sanitary Monitoring (ANVISA. The analytical measurements of absorbance were made at 242nm, at room temperature, in a 1-cm path-length cuvette. The precision and accuracy studies were performed at five concentration levels (4, 8, 12, 18 and 20μg.mL-1. The B-CD associated with TEA did not provoke any alteration in the photochemical behavior of TRI. The results for the measured analytical parameters showed the success of the method. The standard curve was linear (r2 > 0.999 in the concentration range from 2 to 24 μg.mL-1. The method achieved good precision levels in the inter-day (relative standard deviation-RSD <3.4% and reproducibility (RSD <3.8% tests. The accuracy was about 80% and the pH changes introduced in the robustness study did not reveal any relevant interference at any of the studied concentrations. The experimental results demonstrate a simple, rapid and affordable UV-Vis spectrophotometric method that could be applied to the quantitation of TRI in this ternary complex. Keywords: Validation. Triamcinolone. Beta-cyclodextrin. UV- Vis spectrophotometry. Ternary complexes. RESUMO Validação de método de análise quantitativa para a triancinolona a partir de complexo ternário por espectrofotometria de UV-Vis A triancinolona (TRI é um fármaco amplamente utilizado no tratamento de doenças inflamatórias do globo ocular e

  4. Spatially resolved star formation and dust attenuation in Mrk 848: Comparison of the integral field spectra and the UV-to-IR SED

    Science.gov (United States)

    Yuan, Fang-Ting; Argudo-Fernández, María; Shen, Shiyin; Hao, Lei; Jiang, Chunyan; Yin, Jun; Boquien, Médéric; Lin, Lihwai

    2018-05-01

    We investigate the star formation history and the dust attenuation in the galaxy merger Mrk 848. Thanks to the multiwavelength photometry from the ultraviolet (UV) to the infrared (IR), and MaNGA's integral field spectroscopy, we are able to study this merger in a detailed way. We divide the whole merger into the core and tail regions, and fit both the optical spectrum and the multi-band spectral energy distribution (SED) to models to obtain the star formation properties for each region respectively. We find that the color excess of stars in the galaxy E(B-V)sSED measured with the multi-band SED fitting is consistent with that estimated both from the infrared excess (the ratio of IR to UV flux) and from the slope of the UV continuum. Furthermore, the reliability of the E(B-V)sSED is examined with a set of mock SEDs, showing that the dust attenuation of the stars can be well constrained by the UV-to-IR broadband SED fitting. The dust attenuation obtained from optical continuum E(B-V)sspec is only about half of E(B-V)sSED. The ratio of the E(B-V)sspec to the E(B-V)g obtained from the Balmer decrement is consistent with the local value (around 0.5). The difference between the results from the UV-to-IR data and the optical data is consistent with the picture that younger stellar populations are attenuated by an extra dust component from the birth clouds compared to older stellar populations which are only attenuated by the diffuse dust. Both with the UV-to-IR SED fitting and the spectral fitting, we find that there is a starburst younger than 100 Myr in one of the two core regions, consistent with the scenario that the interaction-induced gas inflow can enhance the star formation in the center of galaxies.

  5. An improved UHPLC-UV method for separation and quantification of carotenoids in vegetable crops.

    Science.gov (United States)

    Maurer, Megan M; Mein, Jonathan R; Chaudhuri, Swapan K; Constant, Howard L

    2014-12-15

    Carotenoid identification and quantitation is critical for the development of improved nutrition plant varieties. Industrial analysis of carotenoids is typically carried out on multiple crops with potentially thousands of samples per crop, placing critical needs on speed and broad utility of the analytical methods. Current chromatographic methods for carotenoid analysis have had limited industrial application due to their low throughput, requiring up to 60 min for complete separation of all compounds. We have developed an improved UHPLC-UV method that resolves all major carotenoids found in broccoli (Brassica oleracea L. var. italica), carrot (Daucus carota), corn (Zea mays), and tomato (Solanum lycopersicum). The chromatographic method is completed in 13.5 min allowing for the resolution of the 11 carotenoids of interest, including the structural isomers lutein/zeaxanthin and α-/β-carotene. Additional minor carotenoids have also been separated and identified with this method, demonstrating the utility of this method across major commercial food crops. Copyright © 2014 Elsevier Ltd. All rights reserved.

  6. 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)

  7. 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

  8. Fast acquisition of multidimensional NMR spectra of solids and mesophases using alternative sampling methods.

    Science.gov (United States)

    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.

  9. Characteristics and performance of the Sunna high dose dosemeter using green photoluminescence and UV absorption readout methods

    Energy Technology Data Exchange (ETDEWEB)

    Miller, S.D.; Murphy, M.K.; Tinker, M.R.; Kovacs, A.; McLaughlin, W

    2002-07-01

    Growth in the use of ionising radiation for medical sterilisation and the potential for wide-scale international food irradiation have created the need for robust, mass-producible, inexpensive, and highly accurate radiation dosemeters. The Sunna dosemeter, lithium fluoride injection-moulded in a polyethylene matrix, can be read out using either green photoluminescence or ultraviolet (UV) absorption. The Sunna dosemeter can be mass-produced inexpensively with high precision. Both the photoluminescent and the UV absorption reader are simple and inexpensive. Both methods of analysis display negligible humidity effects, minimal dose rate dependence, acceptable post-irradiation effects, and permit measurements with a precision of nearly 1% 1s. The UV method shows negligible irradiation temperature effects from -30 deg. C to +60 deg. C. The photoluminescence method shows negligible irradiation temperature effects above room temperature for sterilisation dose levels and above. The dosimetry characteristics of these two readout methods are presented along with performance data in commercial sterilisation facilities. (author)

  10. 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)

  11. Review of UV spectroscopic, chromatographic, and electrophoretic methods for the cholinesterase reactivating antidote pralidoxime (2-PAM).

    Science.gov (United States)

    John, Harald; Blum, Marc-Michael

    2012-01-01

    Pralidoxime (2-PAM) belongs to the class of monopyridinium oximes with reactivating potency on cholinesterases inhibited by phosphylating organophosphorus compounds (OPC), for example, pesticides and nerve agents. 2-PAM represents an established antidote for the therapy of anticholinesterase poisoning since the late 1950s. Quite high therapeutic concentrations in human plasma (about 13 µg/ml) lead to concentrations in urine being about 100 times higher allowing the use of less sensitive analytical techniques that were used especially in the early years after 2-PAM was introduced. In this time (mid-1950s until the end of the 1970s) 2-PAM was most often analyzed by either paper chromatography or simple UV spectroscopic techniques omitting any sample separation step. These methods were displaced completely after the establishment of column liquid chromatography in the early 1980s. Since then, diverse techniques including cation exchange, size-exclusion, reversed-phase, and ligand-exchange chromatography have been introduced. Today, the most popular method for 2-PAM quantification is ion pair chromatography often combined with UV detection representing more than 50% of all column chromatographic procedures published. Furthermore, electrophoretic approaches by paper and capillary zone electrophoresis have been successfully used but are seldom applied. This review provides a commentary and exhaustive summary of analytical techniques applied to detect 2-PAM in pharmaceutical formulations and biological samples to characterize stability and pharmacokinetics as well as decomposition and biotransformation products. Separation techniques as well as diverse detectors are discussed in appropriate detail allowing comparison of individual preferences and limitations. In addition, novel data on mass spectrometric fragmentation of 2-PAM are provided. Copyright © 2011 John Wiley & Sons, Ltd.

  12. Simultaneous quantitative determination of paracetamol and tramadol in tablet formulation using UV spectrophotometry and chemometric methods

    Science.gov (United States)

    Glavanović, Siniša; Glavanović, Marija; Tomišić, Vladislav

    2016-03-01

    The UV spectrophotometric methods for simultaneous quantitative determination of paracetamol and tramadol in paracetamol-tramadol tablets were developed. The spectrophotometric data obtained were processed by means of partial least squares (PLS) and genetic algorithm coupled with PLS (GA-PLS) methods in order to determine the content of active substances in the tablets. The results gained by chemometric processing of the spectroscopic data were statistically compared with those obtained by means of validated ultra-high performance liquid chromatographic (UHPLC) method. The accuracy and precision of data obtained by the developed chemometric models were verified by analysing the synthetic mixture of drugs, and by calculating recovery as well as relative standard error (RSE). A statistically good agreement was found between the amounts of paracetamol determined using PLS and GA-PLS algorithms, and that obtained by UHPLC analysis, whereas for tramadol GA-PLS results were proven to be more reliable compared to those of PLS. The simplest and the most accurate and precise models were constructed by using the PLS method for paracetamol (mean recovery 99.5%, RSE 0.89%) and the GA-PLS method for tramadol (mean recovery 99.4%, RSE 1.69%).

  13. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    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...

  14. Site-specific analysis of UV-induced cyclobutane pyrimidine dimers in nucleotide excision repair-proficient and -deficient hamster cells: Lack of correlation with mutational spectra

    International Nuclear Information System (INIS)

    Vreeswijk, Maaike P.G.; Meijers, Caro M.; Giphart-Gassler, Micheline; Vrieling, Harry; Zeeland, Albert A. van; Mullenders, Leon H.F.; Loenen, Wil A.M.

    2009-01-01

    Irradiation of cells with UVC light induces two types of mutagenic DNA photoproducts, i.e. cyclobutane pyrimidine dimers (CPD) and pyrimidine (6-4) pyrimidone photoproducts (6-4PP). To investigate the relationship between the frequency of UV-induced photolesions at specific sites and their ability to induce mutations, we quantified CPD formation at the nucleotide level along exons 3 and 8 of the hprt gene using ligation-mediated PCR, and determined the mutational spectrum of 132 UV-induced hprt mutants in the AA8 hamster cell line and of 165 mutants in its nucleotide excision repair-defective derivative UV5. In AA8 cells, transversions predominated with a strong strand bias towards thymine-containing photolesions in the non-transcribed strand. As hamster AA8 cells are proficient in global genome repair of 6-4PP but selectively repair CPD from the transcribed strand of active genes, most mutations probably resulted from erroneous bypass of CPD in the non-transcribed strand. However, the relative incidence of CPD and the positions where mutations most frequently arose do not correlate. In fact some major damage sites hardly gave rise to the formation of mutations. In the repair-defective UV5 cells, mutations were almost exclusively C > T transitions caused by photoproducts at PyC sites in the transcribed strand. Even though CPD were formed at high frequencies at some TT sites in UV5, these photoproducts did not contribute to mutation induction at all. We conclude that, even in the absence of repair, large variations in the level of induction of CPD at different sites throughout the two exons do not correspond to frequencies of mutation induction.

  15. Comparison of HPLC, UV spectrophotometry and potentiometric titration methods for the determination of lumefantrine in pharmaceutical products.

    Science.gov (United States)

    da Costa César, Isabela; Nogueira, Fernando Henrique Andrade; Pianetti, Gérson Antônio

    2008-09-10

    This paper describes the development and evaluation of a HPLC, UV spectrophotometry and potentiometric titration methods to quantify lumefantrine in raw materials and tablets. HPLC analyses were carried out using a Symmetry C(18) column and a mobile phase composed of methanol and 0.05% trifluoroacetic acid (80:20), with a flow rate of 1.0ml/min and UV detection at 335nm. For the spectrophotometric analyses, methanol was used as solvent and the wavelength of 335nm was selected for the detection. Non-aqueous titration of lumefantrine was carried out using perchloric acid as titrant and glacial acetic acid/acetic anhydride as solvent. The end point was potentiometrically determined. The three evaluated methods showed to be adequate to quantify lumefantrine in raw materials, while HPLC and UV methods presented the most reliable results for the analyses of tablets.

  16. Validation of a UV Spectrometric Method for the Assay of Tolfenamic Acid in Organic Solvents

    Directory of Open Access Journals (Sweden)

    Sofia Ahmed

    2015-01-01

    Full Text Available The present study has been carried out to validate a UV spectrometric method for the assay of tolfenamic acid (TA in organic solvents. TA is insoluble in water; therefore, a total of thirteen commonly used organic solvents have been selected in which the drug is soluble. Fresh stock solutions of TA in each solvent in a concentration of 1 × 10−4 M (2.62 mg% were prepared for the assay. The method has been validated according to the guideline of International Conference on Harmonization and parameters like linearity, range, accuracy, precision, sensitivity, and robustness have been studied. Although the method was found to be efficient for the determination of TA in all solvents on the basis of statistical data 1-octanol, followed by ethanol and methanol, was found to be comparatively better than the other studied solvents. No change in the stock solution stability of TA has been observed in each solvent for 24 hours stored either at room (25±1°C or at refrigerated temperature (2–8°C. A shift in the absorption maxima has been observed for TA in various solvents indicating drug-solvent interactions. The studied method is simple, rapid, economical, accurate, and precise for the assay of TA in different organic solvents.

  17. Determination of benzodiazepines in beverages using green extraction methods and capillary HPLC-UV detection.

    Science.gov (United States)

    Piergiovanni, Maurizio; Cappiello, Achille; Famiglini, Giorgio; Termopoli, Veronica; Palma, Pierangela

    2018-05-30

    Dispersive liquid-liquid microextraction with and without ultrasound assistance (DLLME, UA-DLLME) and microextraction with packed sorbent (MEPS) methods for the extraction and determination of eight different benzodiazepines (BDZ) (chlordiazepoxide, flurazepam, bromazepam, oxazepam, lorazepam, clobazam, clonazepam, and flunitrazepam) in three commercial non-alcoholic and light alcoholic beverages were optimized and compared. Benzodiazepines are frequently used for their extensive diffusion and strong numbing effect in drug-facilitated crimes (DFC). The tiny small amount of sample required for DLLME and MEPS extraction makes them very suitable for specimens collected at the crime scene of DFCs. Microextraction techniques are of increasing interest thanks to their accordance to green analytical chemistry (GAC) guidelines providing good recovery values. Ultrasound assistance (UA-DLLME) was used to investigate whether this type of energy can improve the recoveries of the analytes. Analyses of the extracts were performed with reverse-phase capillary high-performance liquid chromatography with UV detection (HPLC - UV), thanks to low environmental impact, robustness, diffusion, and affordability. Recovery percentages at three different concentrations in the three beverages were between 14.30% and 103.28% with intraday and interday RSD lower than ±2.78%. The same samples were extracted using a MEPS protocol, and the results were compared with those obtained with DLLME. MEPS gave recoveries between 20.90% and 101.88% for all matrices showing a better performance than DLLME at higher concentrations, though lower recoveries were observed with diluted samples. Copyright © 2018 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

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

    2013-02-15

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

  19. 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)

  20. A metric space for Type Ia supernova spectra: a new method to assess explosion scenarios

    Science.gov (United States)

    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.

  1. Methods to develop site specific spectra and a review of the important parameters that influence the spectra

    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

  2. Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software.

    Science.gov (United States)

    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.

  3. Validation of an ultra-fast UPLC-UV method for the separation of antituberculosis tablets.

    Science.gov (United States)

    Nguyen, Dao T-T; Guillarme, Davy; Rudaz, Serge; Veuthey, Jean-Luc

    2008-04-01

    A simple method using ultra performance LC (UPLC) coupled with UV detection was developed and validated for the determination of antituberculosis drugs in combined dosage form, i. e. isoniazid (ISN), pyrazinamide (PYR) and rifampicin (RIF). Drugs were separated on a short column (2.1 mm x 50 mm) packed with 1.7 mum particles, using an elution gradient procedure. At 30 degrees C, less than 2 min was necessary for the complete separation of the three antituberculosis drugs, while the original USP method was performed in 15 min. Further improvements were obtained with the combination of UPLC and high temperature (up to 90 degrees C), namely HT-UPLC, which allows the application of higher mobile phase flow rates. Therefore, the separation of ISN, PYR and RIF was performed in less than 1 min. After validation (selectivity, trueness, precision and accuracy), both methods (UPLC and HT-UPLC) have proven suitable for the routine quality control analysis of antituberculosis drugs in combined dosage form. Additionally, a large number of samples per day can be analysed due to the short analysis times.

  4. Simultaneous Chloramphenicol and Florfenicol Determination by A Validated DLLME-HPLC-UV Method in Pasteurized Milk.

    Science.gov (United States)

    Karami-Osboo, Rouhollah; Miri, Ramin; Javidnia, Katayoun; Kobarfard, Farzad

    2016-01-01

    The antibiotic residues in milk are a well-known serious problem and pose several health hazards to consumers. We have described a simple, rapid, and inexpensive DLLME-HPLC/UV technique for the extraction of chloramphenicol and florfenicol residues in milk samples. Under the optimum conditions, linearity of the method was observed over the range 0.02-0.85 µg/L with correlation coefficients > 0.999. The proposed method has been found to have a good limit of detection (signal to noise ratio = 3) for chloramphenicol (12.5 µg/Kg) and florfenicol (12.2 µg/Kg), and precision with relative standard deviation values under 15% (RSD, n = 3). Good recoveries (69.1-79.4%) were obtained for the extraction of the target analytes in milk samples. This simple and economic method has been applied for analyses of 15 real milk samples. Among all samples only one of them was contaminated to florfenicol; 62.4 µg/Kg and contamination to chloramphenicol was not detected.

  5. Stability indicating HPLC-UV method for detection of curcumin in Curcuma longa extract and emulsion formulation.

    Science.gov (United States)

    Syed, Haroon Khalid; Liew, Kai Bin; Loh, Gabriel Onn Kit; Peh, Kok Khiang

    2015-03-01

    A stability-indicating HPLC-UV method for the determination of curcumin in Curcuma longa extract and emulsion was developed. The system suitability parameters, theoretical plates (N), tailing factor (T), capacity factor (K'), height equivalent of a theoretical plate (H) and resolution (Rs) were calculated. Stress degradation studies (acid, base, oxidation, heat and UV light) of curcumin were performed in emulsion. It was found that N>6500, Tcurcumin were ⩽0.87% and ⩽2.0%, while the inter-day precision and accuracy values were ⩽2.1% and ⩽-1.92. Curcumin degraded in emulsion under acid, alkali and UV light. In conclusion, the stability-indicating method could be employed to determine curcumin in bulk and emulsions. Copyright © 2014 Elsevier Ltd. All rights reserved.

  6. Neutrino emission spectra of collapsing degenerate stellar cores - Calculations by the Monte Carlo method

    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

  7. A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

    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

  8. 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.)

  9. 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.)

  10. Advances in analytical methods and occurrence of organic UV-filters in the environment--A review.

    Science.gov (United States)

    Ramos, Sara; Homem, Vera; Alves, Arminda; Santos, Lúcia

    2015-09-01

    UV-filters are a group of compounds designed mainly to protect skin against UVA and UVB radiation, but they are also included in plastics, furniture, etc., to protect products from light damage. Their massive use in sunscreens for skin protection has been increasing due to the awareness of the chronic and acute effects of UV radiation. Some organic UV-filters have raised significant concerns in the past few years for their continuous usage, persistent input and potential threat to ecological environment and human health. UV-filters end up in wastewater and because wastewater treatment plants are not efficient in removing them, lipophilic compounds tend to sorb onto sludge and hydrophilics end up in river water, contaminating the existing biota. To better understand the risk associated with UV-filters in the environment a thorough review regarding their physicochemical properties, toxicity and environmental degradation, analytical methods and their occurrence was conducted. Higher UV-filter concentrations were found in rivers, reaching 0.3mg/L for the most studied family, the benzophenone derivatives. Concentrations in the ng to μg/L range were also detected for the p-aminobenzoic acid, cinnamate, crylene and benzoyl methane derivatives in lake and sea water. Although at lower levels (few ng/L), UV-filters were also found in tap and groundwater. Swimming pool water is also a sink for UV-filters and its chlorine by-products, at the μg/L range, highlighting the benzophenone and benzimidazole derivatives. Soils and sediments are not frequently studied, but concentrations in the μg/L range have already been found especially for the benzophenone and crylene derivatives. Aquatic biota is frequently studied and UV-filters are found in the ng/g-dw range with higher values for fish and mussels. It has been concluded that more information regarding UV-filter degradation studies both in water and sediments is necessary and environmental occurrences should be monitored more

  11. [Application of HPLC-UV method for aripiprazole determination in serum].

    Science.gov (United States)

    Synowiec, Anna; Gomółka, Ewa; Zyss, Tomasz; Zieba, Andrzej; Florek, Ewa; Piekoszewski, Wojciech

    2012-01-01

    Aripiprazole is a new drug applied in schizophrenia treatment. There are not strict indications for aripiprazole therapeutic drug monitoring. Despite, serum aripiprazole measuring would help control the drug doses effectiveness. The drug monitoring can eliminate overdosing, adverse effects and let control proper drug ingestion. The aim of the paper was to develop a simple method for aripiprazole determination in serum for therapeutic drug monitoring. High performance liquid chromatography with spectrophotometric detection (HPLC-UV) was used. Resolution was performed on LC-8 column; moving phase was solution 0,025M trimethylammonium buffer: acetonitrile (62:38). Isocratic flow was 1,2 ml/min; internal standard (IS) was promazine; monitored wavelength was lambda=214 nm. The validation parameters were: limits of linearity (LOL) 100-800 ng/ml, limit of detection (LOD) 10 ng/ml, limit of quantity (LOQ) 100 ng/ml. Coefficient of variation (CV) describing accuracy and precision didn't cross 10%. The method was useful for therapeutic drug monitoring in serum of patients treated with aripiprazole.

  12. 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)

  13. 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)

  14. 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

  15. Photochemical Synthesis of Complex Carbazoles: Evaluation of Electronic Effects in Both UV- and Visible-Light Methods in Continuous Flow.

    Science.gov (United States)

    Hernandez-Perez, Augusto C; Caron, Antoine; Collins, Shawn K

    2015-11-09

    An evaluation of both a visible-light- and UV-light-mediated synthesis of carbazoles from various triarylamines with differing electronic properties under continuous-flow conditions has been conducted. In general, triarylamines bearing electron-rich groups tend to produce higher yields than triarylamines possessing electron-withdrawing groups. The incorporation of nitrogen-based heterocycles, as well as halogen-containing arenes in carbazole skeletons, was well tolerated, and often synthetically useful complementarity was observed between the UV-light and visible-light (photoredox) methods. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    International Nuclear Information System (INIS)

    Garcia-Torano, E.

    1990-01-01

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

  17. The Adjoint Method for Gradient-based Dynamic Optimization of UV Flash Processes

    DEFF Research Database (Denmark)

    Ritschel, Tobias Kasper Skovborg; Capolei, Andrea; Jørgensen, John Bagterp

    2017-01-01

    This paper presents a novel single-shooting algorithm for gradient-based solution of optimal control problems with vapor-liquid equilibrium constraints. Dynamic optimization of UV flash processes is relevant in nonlinear model predictive control of distillation columns, certain two-phase flow pro......-component flash process which demonstrate the importance of the optimization solver, the compiler, and the linear algebra software for the efficiency of dynamic optimization of UV flash processes....

  18. Development of a HPLC method for determination of four UV filters in sunscreen and its application to skin penetration studies.

    Science.gov (United States)

    Souza, Carla; Maia Campos, Patrícia M B G

    2017-12-01

    This study describes the development, validation and application of a high-performance liquid chromatography (HPLC) method for the simultaneous determination of the in vitro skin penetration profile of four UV filters on porcine skin. Experiments were carried out on a gel-cream formulation containing the following UV filters: diethylamino hydroxybenzoyl hexyl benzoate (DHHB), bis-ethylhexyloxyphenol methoxyphenyl triazine (BEMT), methylene bis-benzotriazolyl tetramethylbutylphenol (MBBT) and ethylhexyl triazone (EHT). The HPLC method demonstrated suitable selectivity, linearity (10.0-50.0 μg/mL), precision, accuracy and recovery from porcine skin and sunscreen formulation. The in vitro skin penetration profile was evaluated using Franz vertical diffusion cells for 24 h after application on porcine ear skin. None of the UV filters penetrated the porcine skin. Most of them stayed on the skin surface (>90%) and only BEMT, EHT and DHHB reached the dermis plus epidermis layer. These results are in agreement with previous results in the literature. Therefore, the analytical method was useful to evaluate the in vitro skin penetration of the UV filters and may help the development of safer and effective sunscreen products. Copyright © 2017 John Wiley & Sons, Ltd.

  19. 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.

  20. 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.

  1. 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)

  2. 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)

  3. Characterization of pigment/binder - systems in arts via FTIR and UV/Vis/NIR - spectroscopy with special consideration of nondestructive methods

    International Nuclear Information System (INIS)

    Vetter, W.A.

    2014-01-01

    The main focus of this doctoral thesis is on the non-destructive analysis of art objects by using compound specific reflection-UV/Vis/NIR and reflection-FTIR spectroscopy. Based on commercially available instruments, measuring systems have been designed and built to meet the specific requirements of material analysis in the field of art. These systems have been utilized to analyse different types of art objects (watercolour paintings, easel paintings, contemporary graphic art objects) in order to identify the materials used by the artists. Furthermore, two new procedures are presented which allow to build up adequate reference databases from only minimal sample amounts of original watercolour materials of the 19th century. This is a crucial point as both methods require references for the identification of the materials. The results obtained demonstrate that UV/Vis/NIR and FTIR spectroscopy in reflection mode enable the non-destructive identification of a variety of both, organic and inorganic materials, particularly in combination with element specific XRF (X-ray fluorescence analysis) and thus are valuable tools for the analysis of cultural heritage objects. Furthermore, the results have shown that a comparison of the complementary methods strongly facilitated the evaluation of spectra obtained by the particular analytical techniques and hence reliable results could be obtained in many cases. As expected, several frequently used pigments e.g. carbon based blacks, earth pigments and lake pigments could not be identified unambiguously due to methodical limitations. Therefore, the use of additional complementary methods such as Raman spectroscopy and X-ray diffraction (XRD) would be highly desirable. Except a few examples, the characteristics of the radiation used for the investigations did not allow to draw conclusions about the distribution of materials in multilayer structures. For this reason, it still remains necessary to analyse cross-sections of samples for a

  4. Simultaneous Determination of Florfenicol and Diclazuril in Compound Powder by RP-HPLC-UV Method

    Directory of Open Access Journals (Sweden)

    Leilei Guo

    2014-01-01

    Full Text Available A RP-HPLC-UV method was developed and validated for simultaneous determination of florfenicol and diclazuril in compound powder. The separation involved using a SinoChoom ODS-BP C18 (5 μm, 4.6 mm × 250 mm analytical column. The mobile phase was a mixture of acetonitrile-0.2% phosphoric acid (pH was adjusted to 3.0 with triethylamine. The ratio of acetonitrile and 0.2% phosphoric acid in the mobile phase was 60 : 40 (v/v from 0 minutes to 6 minutes and 70 : 30 (v/v from 6.1 minutes to 15 minutes. The flow rate was 1 mL/min. The temperature of the analytical column was maintained at 30°C. The detection was monitored at 225 nm and 277 nm for florfenicol and diclazuril, respectively. The excipients in the compound powder did not interfere with the drug peaks. The calibration curves of florfenicol and diclazuril were fairly linear over the concentration ranges between 50.0–500.0 μg/mL (r=0.9995 and 10.0–100.0 μg/mL (r=0.9992, respectively. The RSD of both the intraday and interday variations was below 2.1% for florfenicol and diclazuril. The method was successfully validated according to International Conference on Harmonisation and proved to be suitable for the simultaneous determination of florfenicol and diclazuril in compound powder.

  5. A new automated assign and analysing method for high-resolution rotationally resolved spectra using genetic algorithms

    NARCIS (Netherlands)

    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

  6. Preparation of flower-like CuS by solvothermal method and its photodegradation and UV protection

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Xiao-Sai; Shen, Yong, E-mail: shenyong@sues.edu.cn; Xu, Li-Hui; Wang, Li-Ming; Xing, Ya-Jun

    2016-07-25

    The flower-like CuS with hierarchical structures were synthesized by a solvothermal method. X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, UV–vis optical absorption spectroscopy and thermogravimetric analysis (TGA) and ultraviolet transmittance analyzer labsphere were used to characterize the as-prepared products. The results of photocatalytic degradation of Methylene blue (MB) demonstrated that the as-prepared flower-like CuS possessed high photocatalytic performance in UV and visible range and its band gap was 1.45 eV. The degradation rate of MB by CuS with the absence of H{sub 2}O{sub 2} was 98.23% and 100% under xenon lamp and Mercury tungsten blended lamp for 30 min, respectively. And a new approach for ultraviolet (UV) protection of cotton fabrics treated by flower-like CuS microspheres was innovatively investigated and the results showed that flower-like CuS was a good UV resistant material. - Highlights: • The flower-like CuS was prepared via solvothermal method. • The as-prepared CuS showed better photodegradation of MB solution under visible region. • The cotton fabric treated by the obtained flower-like CuS was proved to have a potential application in anti-UV field.

  7. 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)

  8. UV-Visible Spectroscopic Method and Models for Assessment and Monitoring of Harmful Algal Blooms

    Science.gov (United States)

    Mitchell, B. Greg

    2000-01-01

    The development of an enhanced predictive and early warning capability for the occurrence and impact of harmful algal blooms (HABs) would be of great benefit to coastal communities. A critical issue for early detection and monitoring of HABs is the need to detect harmful algal species within a mixed-species phytoplankton assemblage. Possession of UV-absorbing compounds called mycosporine-like amino acids (MAAs) may be one factor that allows HAB species to out-compete their phytoplankton neighbors. Possession of MAAs, which we believe can be inferred from strong UV-absorption signals in phytoplankton absorption coefficients, can be used as a flag for potential HAB outbreak. The goal of this project was to develop a solar simulating UV-visible incubator to grow HAB dinoflagellates, to begin MAA analysis of samples collected on global cruises, and to carry out initial experiments on HAB dinoflagellate species in pure culture. Our scientific objectives are to quantify MAA production and spectral induction mechanisms in HAB species, to characterize spectral absorption of MAAs, and to define the ecological benefit of MAAs (i.e. photoprotection). Data collected on cruises to the global oceans will be used to parameterize phytoplankton absorption in the UV region, and this parameterization could be incorporated into existing models of seawater optical properties in the UV spectral region. Data collected in this project were used for graduate fellowship applications by Elizabeth Frame. She has been awarded an EPA STAR fellowship to continue the work initiated by this project.

  9. IUE Archival Spectra of 31 Cygni

    Directory of Open Access Journals (Sweden)

    Young Woon Kang

    1991-06-01

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

  10. [Outlier sample discriminating methods for building calibration model in melons quality detecting using NIR spectra].

    Science.gov (United States)

    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).

  11. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

    Science.gov (United States)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

    2018-04-01

    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  12. A rapid method of estimating the solar irradiance spectra with potential lighting applications

    NARCIS (Netherlands)

    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

  13. Control method for multi-input multi-output non-Gaussian random vibration test with cross spectra consideration

    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

  14. Development of an Ion-Pairing Reagent and HPLC-UV Method for the Detection and Quantification of Six Water-Soluble Vitamins in Animal Feed

    Directory of Open Access Journals (Sweden)

    Ho Jin Kim

    2016-01-01

    Full Text Available A novel and simple method for detecting six water-soluble vitamins in animal feed using high performance liquid chromatography equipped with a photodiode array detector (HPLC/PDA and ion-pairing reagent was developed. The chromatographic peaks of the six water-soluble vitamins were successfully identified by comparing their retention times and UV spectra with reference standards. The mobile phase was composed of buffers A (5 mM PICB-6 in 0.1% CH3COOH and B (5 mM PICB-6 in 65% methanol. All peaks were detected using a wavelength of 270 nm. Method validation was performed in terms of linearity, sensitivity, selectivity, accuracy, and precision. The limits of detection (LODs for the instrument employed in these experiments ranged from 25 to 197 μg/kg, and the limits of quantification (LOQs ranged from 84 to 658 μg/kg. Average recoveries of the six water-soluble vitamins ranged from 82.3% to 98.9%. Method replication resulted in intraday and interday peak area variation of <5.6%. The developed method was specific and reliable and is therefore suitable for the routine analysis of water-soluble vitamins in animal feed.

  15. THE CBS SPECTRA INVESTIGATION AS METHOD OF THE PN CHEMICAL COMPOSITION ANALYSIS

    OpenAIRE

    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...

  16. 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

  17. Effects of UV light and chromium ions on wood flavonoids

    International Nuclear Information System (INIS)

    Molnárné Hamvas, L.; Németh, K.; Stipta, J.

    2003-01-01

    The individual and simultaneous effect of UV light and chromium ions was investigated by spectrophotometric methods on inert surfaces impregnated with quercetin or robinetin. The UV-VIS spectra of the silica gel plates impregnated with these flavonoids were modified characteristically after irradiating ultraviolet light. Even a half an hour of irradiation has caused irreversible changes in the molecule structure. A certain chemical - presumably complexation - was concluded from the change of spectral bands assigned to flavonoids when impregnated with chromic ions. Hexavalent chromium caused more complex changes in the absorption spectra. The differences in the spectra could indicate either the oxidation and decomposition of flavonoids, or some kind of coordination process and the reduction of hexavalent chromium. The simultaneous application of UV light and chromium ions caused more pronounced effects. The complexation process between chromium(III) and flavonoid was completed

  18. Isotope shift studies in the spectra of gadolinium in UV region and term shifts of high even levels of Gd I

    International Nuclear Information System (INIS)

    Afzal, S.M.; Venugopalan, A.; Ahmad, S.A.

    1997-01-01

    Isotope shift Δσ( 156 Gd- 160 Gd) is reported in 70 spectral lines of neutral gadolinium atom (Gd I) in the 3290-3920 A region providing isotope shift data in UV lines of Gd I spectrum for the first time. The measurements were carried out on a photoelectric recording Fabry-Perot Spectrometer using highly enriched isotopic samples of gadolinium. Term isotope shifts ΔT( 156 Gd- 160 Gd) have been evaluated for 48 high lying even parity energy levels of Gd I using this data; new ΔT values have been obtained for 24 levels. Electronic configurations 4f 7 5d6s6p, 4f 7 5d 2 6p and 4f 8 5d6s assigned earlier to these even levels have been either confirmed or configuration mixing pointed out in some of these levels. Probable assignment of 4f 8 5d6s configuration to 8 even levels between 32930 and 35500 cm -1 have been confirmed. (orig.)

  19. Development of an Ion-Pairing Reagent and HPLC-UV Method for the Detection and Quantification of Six Water-Soluble Vitamins in Animal Feed.

    Science.gov (United States)

    Kim, Ho Jin

    2016-01-01

    A novel and simple method for detecting six water-soluble vitamins in animal feed using high performance liquid chromatography equipped with a photodiode array detector (HPLC/PDA) and ion-pairing reagent was developed. The chromatographic peaks of the six water-soluble vitamins were successfully identified by comparing their retention times and UV spectra with reference standards. The mobile phase was composed of buffers A (5 mM PICB-6 in 0.1% CH3COOH) and B (5 mM PICB-6 in 65% methanol). All peaks were detected using a wavelength of 270 nm. Method validation was performed in terms of linearity, sensitivity, selectivity, accuracy, and precision. The limits of detection (LODs) for the instrument employed in these experiments ranged from 25 to 197 μg/kg, and the limits of quantification (LOQs) ranged from 84 to 658 μg/kg. Average recoveries of the six water-soluble vitamins ranged from 82.3% to 98.9%. Method replication resulted in intraday and interday peak area variation of water-soluble vitamins in animal feed.

  20. Inter-laboratory comparisons of hexenuronic acid measurements in kraft eucalyptus pulps using a UV-Vis spectroscopic method

    Science.gov (United States)

    J.Y. Zhu; H.F Zhou; Chai X.S.; Donna Johannes; Richard Pope; Cristina Valls; M. Blanca Roncero

    2014-01-01

    An inter-laboratory comparison of a UV-Vis spectroscopic method (TAPPI T 282 om-13 “Hexeneuronic acid content of chemical pulp”) for hexeneuronic acid measurements was conducted using three eucalyptus kraft pulps. The pulp samples were produced in a laboratory at kappa numbers of approximately 14, 20, and 35. The hexeneuronic acid contents of the three pulps were...

  1. [Growth of codoped CdWO4 crystals by Bridgman method and their optical spectra].

    Science.gov (United States)

    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.

  2. Method of composing two-dimensional scanned spectra observed by the New Vacuum Solar Telescope

    Science.gov (United States)

    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.

  3. Acceptability criteria for linear dependence in validating UV-spectrophotometric methods of quantitative determination in forensic and toxicological analysis

    Directory of Open Access Journals (Sweden)

    L. Yu. Klimenko

    2014-08-01

    Full Text Available Introduction. This article is the result of authors’ research in the field of development of the approaches to validation of quantitative determination methods for purposes of forensic and toxicological analysis and devoted to the problem of acceptability criteria formation for validation parameter «linearity/calibration model». The aim of research. The purpose of this paper is to analyse the present approaches to acceptability estimation of the calibration model chosen for method description according to the requirements of the international guidances, to form the own approaches to acceptability estimation of the linear dependence when carrying out the validation of UV-spectrophotometric methods of quantitative determination for forensic and toxicological analysis. Materials and methods. UV-spectrophotometric method of doxylamine quantitative determination in blood. Results. The approaches to acceptability estimation of calibration models when carrying out the validation of bioanalytical methods is stated in international papers, namely «Guidance for Industry: Bioanalytical method validation» (U.S. FDA, 2001, «Standard Practices for Method Validation in Forensic Toxicology» (SWGTOX, 2012, «Guidance for the Validation of Analytical Methodology and Calibration of Equipment used for Testing of Illicit Drugs in Seized Materials and Biological Specimens» (UNODC, 2009 and «Guideline on validation of bioanalytical methods» (ЕМА, 2011 have been analysed. It has been suggested to be guided by domestic developments in the field of validation of analysis methods for medicines and, particularly, by the approaches to validation methods in the variant of the calibration curve method for forming the acceptability criteria of the obtained linear dependences when carrying out the validation of UV-spectrophotometric methods of quantitative determination for forensic and toxicological analysis. The choice of the method of calibration curve is

  4. A solution of nonlinear equation for the gravity wave spectra from Adomian decomposition method: a first approach

    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.

  5. Validation of an HPLC–UV method for the determination of digoxin residues on the surface of manufacturing equipment

    Directory of Open Access Journals (Sweden)

    ZORAN B. TODOROVIĆ

    2009-09-01

    Full Text Available In the pharmaceutical industry, an important step consists in the removal of possible drug residues from the involved equipments and areas. The cleaning procedures must be validated and methods to determine trace amounts of drugs have, therefore, to be considered with special attention. An HPLC–UV method for the determination of digoxin residues on stainless steel surfaces was developed and validated in order to control a cleaning procedure. Cotton swabs, moistened with methanol were used to remove any residues of drugs from stainless steel surfaces, and give recoveries of 85.9, 85.2 and 78.7 % for three concentration levels. The precision of the results, reported as the relative standard deviation (RSD, were below 6.3 %. The method was validated over a concentration range of 0.05–12.5 µg mL-1. Low quantities of drug residues were determined by HPLC–UV using a Symmetry C18 column (150´4.6 mm, 5 µm at 20 °C with an acetonitrile–water (28:72, v/v mobile phase at a flow rate of 1.1 mL min-1, an injection volume of 100 µL and were detected at 220 nm. A simple, selective and sensitive HPLC–UV assay for the determination of digoxin residues on stainless steel was developed, validated and applied.

  6. Study of the spectra of silica colloidal crystals with assembled silver obtained from a photolysis method

    Science.gov (United States)

    Li, Wenjiang; He, Jinglong; He, Sailing

    2005-02-01

    The colorful artificial 3D silica colloidal crystals (opal) were prepared through self-assembly of silica spheres in the visible frequency range. We directly synthesized nano silver particles in the void of the silica artificial opal film using the photolysis of silver nitrate under UV light, nano silver particles were self-deposited around the surface of silica sphere. The shifts of the stop band of the artificial crystals after exposing different time under UV light were studied. Synthetic silica opal with three-dimensional (3D) structure is potentially useful for the development of diffractive optical devices, micro mechanical systems, and sensory elements because photonic band gaps obtained from self-assembled closely packed periodic structures.

  7. A two-dimensionally coincident second difference cosmic ray spike removal method for the fully automated processing of Raman spectra.

    Science.gov (United States)

    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.

  8. Apparatus and method for treating pollutants in a gas using hydrogen peroxide and UV light

    Science.gov (United States)

    Cooper, Charles David (Inventor); Clausen, Christian Anthony (Inventor)

    2005-01-01

    An apparatus for treating pollutants in a gas may include a source of hydrogen peroxide, and a treatment injector for creating and injecting dissociated hydrogen peroxide into the flow of gas. The treatment injector may further include an injector housing having an inlet, an outlet, and a hollow interior extending therebetween. The inlet may be connected in fluid communication with the source of hydrogen peroxide so that hydrogen peroxide flows through the hollow interior and toward the outlet. At least one ultraviolet (UV) lamp may be positioned within the hollow interior of the injector housing. The at least one UV lamp may dissociate the hydrogen peroxide flowing through the tube. The dissociated hydrogen peroxide may be injected into the flow of gas from the outlet for treating pollutants, such as nitrogen oxides.

  9. Validation of HPLC method for the simultaneous and quantitative determination of 12 UV-filters in cosmetics.

    Science.gov (United States)

    Nyeborg, M; Pissavini, M; Lemasson, Y; Doucet, O

    2010-02-01

    The aim of the study was the validation of a high-performance liquid chromatography (HPLC) method for the simultaneous and quantitative determination of twelve commonly used organic UV-filters (phenylbenzimidazole sulfonic acid, benzophenone-3, isoamyl p-methoxycinnamate, diethylamino hydroxybenzoyl hexyl benzoate, octocrylene, ethylhexyl methoxycinnamate, ethylhexyl salicylate, butyl methoxydibenzoylmethane, diethylhexyl butamido triazone, ethylhexyl triazone, methylene bis-benzotriazolyl tetramethylbutylphenol and bis-ethylhexyloxyphenol methoxyphenyl triazine) contained in suncare products. The separation and quantitative determination was performed in <30 min, using a Symmetry Shield(R) C18 (5 microm) column from Waters and a mobile phase (gradient mode) consisting of ethanol and acidified water. UV measurements were carried out at multi-wavelengths, according to the absorption of the analytes.

  10. The effect of different propolis harvest methods on its lead contents determined by ET AAS and UV-visS

    Energy Technology Data Exchange (ETDEWEB)

    Sales, A. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina)]. E-mail: amsales@fbqf.unt.edu.ar; Alvarez, A. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina); Areal, M. Rodriguez [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Maldonado, L. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina); Marchisio, P. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Rodriguez, M. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Bedascarrasbure, E. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina)

    2006-10-11

    Argentinean propolis is exported to different countries, specially Japan. The market demands propolis quality control according to international standards. The analytical determination of some metals, as lead in food, is very important for their high toxicity even in low concentrations and because of their harmful effects on health. Flavonoids, the main bioactive compounds of propolis, tend to chelate metals as lead, which becomes one of the main polluting agents of propolis. The lead found in propolis may come from the atmosphere or it may be incorporated in the harvest, extraction and processing methods. The aim of this work is to evaluate lead level on Argentinean propolis determined by electrothermal atomic absorption spectrometry (ET AAS) and UV-vis spectrophotometry (UV-visS) methods, as well as the effect of harvest methods on those contents. A randomized test with three different treatments of collection was made to evaluate the effect of harvest methods. These procedures were: separating wedges (traditional), netting plastic meshes and stamping out plastic meshes. By means of the analysis of variance technique for multiple comparisons (ANOVA) it was possible to conclude that there are significant differences between scraped and mesh methods (stamped out and mosquito netting meshes). The results obtained in the present test would allow us to conclude that mesh methods are more advisable than scraped ones in order to obtain innocuous and safe propolis with minor lead contents. A statistical comparison of lead determination by both, ET AAS and UV-visS methods, demonstrated that there is not a significant difference in the results achieved with the two analytical techniques employed.

  11. Multi-Photon Absorption Spectra: A Comparison Between Transmittance Change and Fluorescence Methods

    Science.gov (United States)

    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

  12. Kernel principal component analysis residual diagnosis (KPCARD): An automated method for cosmic ray artifact removal in Raman spectra

    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.

  13. Exploration of faint absorption bands in the reflectance spectra of the asteroids by method of optimal smoothing: Vestoids

    Science.gov (United States)

    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

  14. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes.

    Science.gov (United States)

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-05

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes

    Science.gov (United States)

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-01

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800 nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye.

  16. Simple and ultra-fast recognition and quantitation of compounded monoclonal antibodies: Application to flow injection analysis combined to UV spectroscopy and matching method.

    Science.gov (United States)

    Jaccoulet, E; Schweitzer-Chaput, A; Toussaint, B; Prognon, P; Caudron, E

    2018-09-01

    Compounding of monoclonal antibody (mAbs) constantly increases in hospital. Quality control (QC) of the compounded mAbs based on quantification and identification is required to prevent potential errors and fast method is needed to manage outpatient chemotherapy administration. A simple and ultra-fast (less than 30 s) method using flow injection analysis associated to least square matching method issued from the analyzer software was performed and evaluated for the routine hospital QC of three compounded mAbs: bevacizumab, infliximab and rituximab. The method was evaluated through qualitative and quantitative parameters. Preliminary analysis of the UV absorption and second derivative spectra of the mAbs allowed us to adapt analytical conditions according to the therapeutic range of the mAbs. In terms of quantitative QC, linearity, accuracy and precision were assessed as specified in ICH guidelines. Very satisfactory recovery was achieved and the RSD (%) of the intermediate precision were less than 1.1%. Qualitative analytical parameters were also evaluated in terms of specificity, sensitivity and global precision through a matrix of confusion. Results showed to be concentration and mAbs dependant and excellent (100%) specificity and sensitivity were reached within specific concentration range. Finally, routine application on "real life" samples (n = 209) from different batch of the three mAbs complied with the specifications of the quality control i.e. excellent identification (100%) and ± 15% of targeting concentration belonging to the calibration range. The successful use of the combination of second derivative spectroscopy and partial least square matching method demonstrated the interest of FIA for the ultra-fast QC of mAbs after compounding using matching method. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. UV-vis in situ spectrometry data mining through linear and non linear analysis methods

    Directory of Open Access Journals (Sweden)

    Liliana López-Kleine

    2014-01-01

    Full Text Available Los espectrómetros UV-visibles son captores que registran la absorbancia de luz emitida por partículas suspendidas en el agua a diferentes longitudes de onda y proporcionan mediciones en continuo, las cuales pueden ser interpretadas como concentraciones de parámetros comúnmente usados para evaluar el estado físico-químico de cuerpos de agua. Parámetros clásicos usados para detectar la presencia de contaminación en el agua son los sólidos suspendidos totales (TSS y la demanda química de oxígeno (CDO. Métodos de análisis flexibles y eficientes son necesarios para extraer información útil para fines de gestión y monitoreo a partir de los datos multivariados que proporcionan los captores. Se han usado métodos de calibración de tipo regresión parcial por mínimos cuadrados parciales (PLS. Varios autores han demostrado la necesidad de realizar la calibración para cada tipo de datos y cada cuerpo de agua, así como explorar métodos de análisis lineales y no lineales para el análisis de datos UV-visible y para determinar su relación con parámetros clásicos. En este trabajo se aplican métodos de análisis multivariado lineales y no lineales para la minería de datos UV-vis de alta dimensión, los cuales resultan útiles para la identificación de relaciones entre parámetros y longitudes de onda, la detección de muestras atípicas, así como la detección de estructuras no lineales en los datos.

  18. 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

  19. UV-vis in situ spectrometry data mining through linear and non linear analysis methods

    OpenAIRE

    Liliana López-Kleine; Andrés Torres

    2014-01-01

    Los espectrómetros UV-visibles son captores que registran la absorbancia de luz emitida por partículas suspendidas en el agua a diferentes longitudes de onda y proporcionan mediciones en continuo, las cuales pueden ser interpretadas como concentraciones de parámetros comúnmente usados para evaluar el estado físico-químico de cuerpos de agua. Parámetros clásicos usados para detectar la presencia de contaminación en el agua son los sólidos suspendidos totales (TSS) y la demanda química de oxíge...

  20. 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

  1. 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

  2. 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

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

    Science.gov (United States)

    Aquino, Fredy W; Schatz, George C

    2014-01-16

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

  4. 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)

  5. A Facile, Nonreactive Hydrogen Peroxide (H2O2) Detection Method Enabled by Ion Chromatography with UV Detector.

    Science.gov (United States)

    Song, Mingrui; Wang, Junli; Chen, Baiyang; Wang, Lei

    2017-11-07

    Hydrogen peroxide (H 2 O 2 ) is ubiquitous in the natural environment, and it is now widely used for pollutant control in water and wastewater treatment processes. However, current analytical methods for H 2 O 2 inevitably require reactions between H 2 O 2 and other reactants to yield signals and are thus likely subjective to the interferences of coexisting colored, oxidative, and reductive compounds. In order to overcome these barriers, we herein for the first time propose to analyze H 2 O 2 by ion chromatography (IC) using an ultraviolet (UV) detector. The proposal is based on two principles: first, that H 2 O 2 can deprotonate to hydroperoxyl ion (HO 2 - ) when eluent pH is higher than the acid-dissociation coefficient of H 2 O 2 (pK a = 11.6); and second, that after separation from other compounds via IC column, H 2 O 2 can be quantified by a UV detector. Under favorable operating conditions, this method has successfully achieved acceptable recoveries (>91%) of H 2 O 2 dosed to ultrapure and natural waters, a calibration curve with R 2 > 0.99 for a wide range of H 2 O 2 concentrations from 0.1 to 50 mg/L and a method detection limit of 0.027 mg/L. In addition, this approach was shown to be capable of distinguishing H 2 O 2 from anions (e.g., fluoride and chloride) and organics (e.g., glycolate) and monochloramine, suggesting that it is insensitive to many neighboring compounds as long as they do not react quickly with H 2 O 2 . Hence, this study proves the combination of IC and UV detector a facile and reliable method for H 2 O 2 measurement.

  6. Characterization of sp3 bond content of carbon films deposited by high power gas injection magnetron sputtering method by UV and VIS Raman spectroscopy

    Science.gov (United States)

    Zdunek, Krzysztof; Chodun, Rafał; Wicher, Bartosz; Nowakowska-Langier, Katarzyna; Okrasa, Sebastian

    2018-04-01

    This paper presents the results of investigations of carbon films deposited by a modified version of the magnetron sputtering method - HiPGIMS (High Power Gas Injection Magnetron Sputtering). In this experiment, the magnetron system with inversely polarized electrodes (sputtered cathode at ground potential and positively biased, spatially separated anode) was used. This arrangement allowed us to conduct the experiment using voltages ranging from 1 to 2 kV and a power supply system equipped with 25/50 μF capacitor battery. Carbon films were investigated by VIS/UV Raman spectroscopy. Sp3/sp2 bonding ratio was evaluated basing the elementary components of registered spectra. Our investigation showed that sp3 bond content increases with discharge power but up to specific value only. In extreme conditions of generating plasma impulses, we detected a reversed relation of the sp3/sp2 ratio. In our opinion, a energy of plasma pulse favors nucleation of a sp3 phase because of a relatively higher ionization state but in extreme cases the influence of energy is reversed.

  7. Characterization of sp3 bond content of carbon films deposited by high power gas injection magnetron sputtering method by UV and VIS Raman spectroscopy.

    Science.gov (United States)

    Zdunek, Krzysztof; Chodun, Rafał; Wicher, Bartosz; Nowakowska-Langier, Katarzyna; Okrasa, Sebastian

    2018-04-05

    This paper presents the results of investigations of carbon films deposited by a modified version of the magnetron sputtering method - HiPGIMS (High Power Gas Injection Magnetron Sputtering). In this experiment, the magnetron system with inversely polarized electrodes (sputtered cathode at ground potential and positively biased, spatially separated anode) was used. This arrangement allowed us to conduct the experiment using voltages ranging from 1 to 2kV and a power supply system equipped with 25/50μF capacitor battery. Carbon films were investigated by VIS/UV Raman spectroscopy. Sp 3 /sp 2 bonding ratio was evaluated basing the elementary components of registered spectra. Our investigation showed that sp 3 bond content increases with discharge power but up to specific value only. In extreme conditions of generating plasma impulses, we detected a reversed relation of the sp 3 /sp 2 ratio. In our opinion, a energy of plasma pulse favors nucleation of a sp 3 phase because of a relatively higher ionization state but in extreme cases the influence of energy is reversed. Copyright © 2018 Elsevier B.V. All rights reserved.

  8. Synthesis of Fe-Doped ZnO Nanorods by Rapid Mixing Hydrothermal Method and Its Application for High Performance UV Photodetector

    Directory of Open Access Journals (Sweden)

    Chan Oeurn Chey

    2014-01-01

    Full Text Available We have successfully synthesized Fe-doped ZnO nanorods by a new and simple method in which the adopted approach is by using ammonia as a continuous source of OH- for hydrolysis instead of hexamethylenetetramine (HMT. The energy dispersive X-ray (EDX spectra revealed that the Fe peaks were presented in the grown Fe-doped ZnO nanorods samples and the X-ray photoelectron spectroscopy (XPS results suggested that Fe3+ is incorporated into the ZnO lattice. Structural characterization indicated that the Fe-doped ZnO nanorods grow along the c-axis with a hexagonal wurtzite structure and have single crystalline nature without any secondary phases or clusters of FeO or Fe3O4 observed in the samples. The Fe-doped ZnO nanorods showed room temperature (300 K ferromagnetic magnetization versus field (M-H hysteresis and the magnetization increases from 2.5 μemu to 9.1 μemu for Zn0.99Fe0.01O and Zn0.95Fe0.05O, respectively. Moreover, the fabricated Au/Fe-doped ZnO Schottky diode based UV photodetector achieved 2.33 A/W of responsivity and 5 s of time response. Compared to other Au/ZnO nanorods Schottky devices, the presented responsivity is an improvement by a factor of 3.9.

  9. Qualitative Analysis of Chang'e-1 γ-ray Spectrometer Spectra Using Noise Adjusted Singular Value Decomposition Method

    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)

  10. Correction of measured charged-particle spectra for energy losses in the target - A comparison of three methods

    CERN Document Server

    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.

  11. UvA Rescue Technical Report: a description of the methods and algorithms implemented in the UvA Rescue code release

    NARCIS (Netherlands)

    Visser, A.

    2012-01-01

    This technical report gives the background documentation behind the competition code of the UvA Rescue Team, who participates in the RoboCup Simulation League. The described code is used in the Virtual Robot competition, where a team of robots, guided by a single operator, has to find as many

  12. An HPLC-UV method for the measurement of permeability of marker drugs in the Caco-2 cell assay

    Directory of Open Access Journals (Sweden)

    J.M. Kratz

    2011-06-01

    Full Text Available The Caco-2 cell line has been used as a model to predict the in vitro permeability of the human intestinal barrier. The predictive potential of the assay relies on an appropriate in-house validation of the method. The objective of the present study was to develop a single HPLC-UV method for the identification and quantitation of marker drugs and to determine the suitability of the Caco-2 cell permeability assay. A simple chromatographic method was developed for the simultaneous determination of both passively (propranolol, carbamazepine, acyclovir, and hydrochlorothiazide and actively transported drugs (vinblastine and verapamil. Separation was achieved on a C18 column with step-gradient elution (acetonitrile and aqueous solution of ammonium acetate, pH 3.0 at a flow rate of 1.0 mL/min and UV detection at 275 nm during the total run time of 35 min. The method was validated and found to be specific, linear, precise, and accurate. This chromatographic system can be readily used on a routine basis and its utilization can be extended to other permeability models. The results obtained in the Caco-2 bi-directional transport experiments confirmed the validity of the assay, given that high and low permeability profiles were identified, and P-glycoprotein functionality was established.

  13. A validated HPLC-UV method for the analysis of galloylquinic acid derivatives and flavonoids in Copaifera langsdorffii leaves.

    Science.gov (United States)

    Motta, Erick Vicente da Silva; da Costa, Juliana de Carvalho; Bastos, Jairo Kenupp

    2017-09-01

    Copaifera langsdorffii Desf. (Fabaceae, Caesalpinioideae), popularly known as "copaiba" or "pau d'óleo", is a species of tree that is found throughout Brazil. The leaves of this tree are used in folk medicine to treat kidney stones. Galloylquinic acid derivatives and flavonoids are the main secondary metabolites found in C. langsdorffii leaves and are likely to be responsible for the effectiveness of this treatment. As an attempt to produce a phytotherapic, we have developed a reliable HPLC-UV method for the quality control of C. langsdorffii leaves. Phenolic compounds were extracted from C. langsdorffii leaves using 70% aqueous ethanol as the extraction solvent. HPLC-UV analyses were carried out on a Synergi Polar-RP column (100×3.0mm, 2.5μm), and the mobile phase was made up of formic acid-water (0.1:99.9, solvent A), and isopropanol-methanol-acetonitrile (5:40:60, solvent B). The elution gradient was A:B (90:10 to 85:15) in 8.0min, followed by A:B (85:15 to 64:36) up to 30.0min, using a flow rate of 0.7mL/min, and UV detection at 280nm. This method was used to quantify nine galloylquinic acid derivatives and two flavonoids, which gave a good detection response and linearity in the range of 1.88-110.0μg/mL. Furthermore, the detection and quantification limits ranged from 0.070 to 0.752μg/mL, and 0.211-2.278μg/mL respectively, with a maximum RSD of 4.18%. The method is reliable for the quality control of C. langsdorffii raw material, its hydroethanolic extract, and could potentially be used to quantify these compounds in other Copaifera species. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Analytical method for the determination of cyromazine and melamine residues in soil using LC-UV and GC-MSD.

    Science.gov (United States)

    Yokley, R A; Mayer, L C; Rezaaiyan, R; Manuli, M E; Cheung, M W

    2000-08-01

    A method is reported for the determination of cyromazine and melamine residues in soil. Soil samples are extracted twice via mechanical shaking, each time with 70% acetonitrile/30% 0.050 M ammomium carbonate for 30 min. An aliquot portion of the pooled extracts is subjected to strong cation exchange (SCX) purification on AG 50W-X4 resin. Final analysis is accomplished using liquid chromatography-ultraviolet (LC-UV) detection at a wavelength of 214 nm. Confirmatory analyses can be performed using gas chromatography-mass selective detection (GC-MSD) in the selected ion monitoring (SIM) mode. The limit of detection (LOD) is 2.5 ng injected and the limit of quantification (LOQ) is 10 ppb when using LC-UV for the analysis of N-cyclopropyl-1,3,5-triazine-2,4, 6-triamine (cyromazine) and 1,3,5-triazine-2,4,6-triamine (melamine). The LOD is 0.050 ng injected and the LOQ is 10 ppb when using GC-MSD for confirmatory analyses. The mean procedural recoveries were 97 and 95% and the standard deviations were 16 and 11% for cyromazine and melamine, respectively (n = 24), when using LC-UV. The mean procedural recoveries were 107 and 92% and the standard deviations were 9.9 and 16% for cyromazine and melamine, respectively (n = 29), when using GC-MSD. The method validation study was conducted under U.S. EPA FIFRA Good Laboratory Practice Guidelines 40 CFR 160. The method also passed an Independent Laboratory Validation (ILV) as per U.S. EPA FIFRA Subdivision N.

  15. Knowledge of outdoor workers on the effects of natural UV radiation and methods of protection against exposure.

    Science.gov (United States)

    Hault, K; Rönsch, H; Beissert, S; Knuschke, P; Bauer, A

    2016-04-01

    The most important but influenceable risk factor in the development of skin cancer is the unprotected exposure to solar ultraviolet (UV) radiation. In order to assure adequate and effective protection against UV exposure, a level of knowledge about solar radiation and its effects is required. The objective of this study was to assess the knowledge of workers in outdoor professions on the effects of natural UV radiation and methods of protection against exposure. Forty outdoor workers were given a standardized questionnaire designed to ascertain their level of knowledge. The majority of participants knew exposure to solar radiation can be detrimental depending on exposure time. Eighty-three percentage recognized that people working regularly in an outdoor environment may be at risk due to high exposure. Long-sleeved clothing plus headgear and sunscreen containing sun-protecting substances were deemed adequate methods of protection by 83% and 85% respectively. Seventy percentage of the outdoor workers were familiar with the definition of the sun protection factor (SPF), yet only 25% correctly identified the amount of sunscreen needed to achieve the SPF as indicated on the product. A mere 8% of participants knew that symptoms of a sunburn first became apparent 3 h after sun exposure and only 18% were able to accurately gauge the amount of time they could spend in the sun before developing one. Although 30% had heard of the ultraviolet index (UVI), only 13% understood that protecting your skin using additional measures is recommended as of UVI 3. Overall, 30% of the outdoor workers thought themselves sufficiently protected against the harmful effects of the sun. While the participants of this study had a basic fundamental understanding of the effects of solar radiation and methods of protection against exposure, there remains an urgent need for further clarification across all demographic groups. © 2016 European Academy of Dermatology and Venereology.

  16. Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

    Science.gov (United States)

    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.

  17. Effects of UV assistance on the properties of al-doped ZnO thin films deposited by sol-gel method

    Science.gov (United States)

    Tseng, Yung-Kuan; Pai, Feng-Ming; Chen, Yan-Cheng; Wu, Chao-Hsien

    2013-11-01

    We report here the preparation of aluminum doped zinc oxide transparent conductive thin films by a UV-assisted sol-gel method. It was found that UV irradiation creates ozone, which promotes the conductivity and transparency of the films. Boro-silicate glasses are used as substrates; an PGME is used as a solvent; after spin-coating, the films are dried and radiated with UV and then heated to 400°C for decarburization and 500°C for annealing under air. The surface morphologies of the prepared films are observed by FE-SEM and AFM. It was found that the films irradiated with UV-C are smoother and denser. An XRD analysis shows that the films have a typical wurtzite crystalline structure with a c-axis orientation normal to the surface. The electric resistance values measured with a four-point probe show that the films irradiated with UV have better conductivity (at approximately 3.4 × 10-3Ω-cm) than the films that did not undergo UV irradiation. An analysis by visible light spectrometry indicates that the AZO films irradiated with UV are more transparent than the films without UV-irradiation.

  18. An analytical method for determination of fullerenes and functionalized fullerenes in soils with high performance liquid chromatography and UV detection

    International Nuclear Information System (INIS)

    Carboni, Andrea; Emke, Erik; Parsons, John R.; Kalbitz, Karsten; Voogt, Pim de

    2014-01-01

    Graphical abstract: -- Highlights: •A total of eight fullerenes can be analyzed in a single run with HPLC-UV. •The method allows the analysis of fullerenes in soil at relatively low concentrations. •The method developed is robust, highly reproducible and relatively efficient. •The method can be applied to the study of the environmental fate and toxicology of fullerenes. -- Abstract: Fullerenes are carbon-based nanomaterials expected to play a major role in emerging nanotechnology and produced at an increasing rate for industrial and household applications. In the last decade a number of novel compounds (i.e. fullerene derivatives) is being introduced into the market and specific analytical methods are needed for analytical purposes as well as environmental and safety issues. In the present work eight fullerenes (C60 and C70) and functionalized fullerenes (C60 and C70 exohedral-derivatives) were selected and a novel liquid chromatographic method was developed for their analysis with UV absorption as a method of detection. The resulting HPLC-UV method is the first one suitable for the analysis of all eight compounds. This method was applied for the analysis of fullerenes added to clayish, sandy and loess top-soils at concentrations of 20, 10 and 5 μg kg −1 and extracted with a combination of sonication and shaking extraction. The analytical method limits of detection (LoD) and limits of quantification (LoQ) were in the range of 6–10 μg L −1 and 15–24 μg L −1 respectively for the analytical solutions. The extraction from soil was highly reproducible with recoveries ranging from 47 ± 5 to 71 ± 4% whereas LoD and LoQ for all soils tested were of 3 μg kg −1 and 10 μg kg −1 respectively. No significant difference in the extraction performance was observed depending of the different soil matrices and between the different concentrations. The developed method can be applied for the study of the fate and toxicity of fullerenes in complex matrices

  19. X-Ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H-tetrazoles, structure, conformation and tautomerism

    Directory of Open Access Journals (Sweden)

    Nader Noroozi Pesyan

    2014-03-01

    Full Text Available The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy-(1H-tetrazoles were analyzed at B3LYP method using 6-311G(d,p basis set in the gas phase. The N1–H form of tetrazoles was found to be more stable than N2–H form in both solid and gas phases. Crystal structures of both tetrazoles show an intermolecular H-bond between N1-H and N4 atom of other tetrazole space. The hydrogen bonds between each tautomer of tetrazoles were evaluated at B3LYP/6-311G(d,p level. The geometrical parameters and spectral data of tetrazoles and their variation were studied in both solid and gas phases.

  20. Development and Validation of UV Spectrophotometric Method For Determination of Bisoprolol Fumarate in Bulk and Pharmaceutical Dosage Forms

    Directory of Open Access Journals (Sweden)

    Shahinaz Mohammed

    2017-10-01

    Full Text Available In this study a simple, accurate and precise UV- spectrophotometric method was developed for the estimation of bisoprolol fumarate (BF in bulk and tablet dosage form. The method was based on measurement of absorbance of BF aqueous solution at 225 nm. Validation was conducted in accordance to ICH guidelines. The calibration curve was linear in the concentration range 5.0-30.0 µg/mL with correlation coefficient not less than 0.996. The limit of detection and limit of quantification were 0.22 μg/ml and 0.66 μg/ml, respectively. Intraday and intermediate precision of the developed method were reflected by the low RSD% values (1.19 and 0.854, respectively. The recovery percentage was 100.6 ± 0.6%, n=3. The proposed method was applied for the assay of BF in three different brands.

  1. A novel method to prepare superhydrophobic, UV resistance and anti-corrosion steel surface

    KAUST Repository

    Isimjan, Tayirjan T.

    2012-11-01

    Both TiO 2 and SiO 2 coated steel surfaces containing micro- and nanoscale binary structures with different surface roughness were successfully fabricated by means of a facile layer by layer deposition process followed by heat treatment. The resulting surfaces were modified by the low free energy chemical PTES (1H,1H,2H,2H-Perfluorodecyltriethoxysilane). The experimental results of wettability exhibit that such modified surfaces have a strong repulsive force to water droplets, their static contact angles exceed 165°, receding angle>160°, advanced angles>170° and slide angle<1°. The resulting surfaces not only exhibit superhydrophobic properties but also show strong UV resistance (after coating SiO 2 on top of TiO 2) and strong stability to various solvents including 0.01% HCl solution. © 2012 Elsevier B.V.

  2. 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.)

  3. A rapid method to screen for cell-wall mutants using discriminant analysis of Fourier transform infrared spectra

    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)

  4. 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.)

  5. Effect of UV irradiation on Cu2ZnSnS4 thin films prepared by the sol–gel sulfurization method

    International Nuclear Information System (INIS)

    Miyazawa, Hayato; Tanaka, Kunihiko; Uchiki, Hisao

    2015-01-01

    Cu 2 ZnSnS 4 (CZTS) thin films were fabricated on Mo-coated soda lime glass substrates by the sol–gel sulfurization method, which is a non-vacuum process. UV irradiation was introduced to the drying process, resulting in a significant increase in the grain size and density as well as a remarkable improvement in the crystallinity of the CZTS films. In addition, sulfurization of the Mo substrate was suppressed due to the increased density. We confirmed that the carbon/metal ratio in the precursor increased as a result of the UV irradiation. - Graphical abstract: Surface and cross sectional SEM images of the (a) CZTS prepared without UV irradiation and (b) CZTS prepared with UV irradiation. - Highlights: • CZTS thin film was prepared by sol–gel sulfurization method. • UV irradiation was introduced during the drying process. • Density and crystallinity of the CZTS films were improved by the UV irradiation. • Sulfurization of Mo substrates was suppressed by the UV irradiation.

  6. General Method for Calculating the Response and Noise Spectra of Active Fabry-Perot Semiconductor Waveguides With External Optical Injection

    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....

  7. Design of simple UV Spectrophotometric and HPLC methods for assay of artesunate and amodiaquine in fixed dose tablet formulations

    International Nuclear Information System (INIS)

    Ashie, Agatha Dei

    2013-07-01

    Artesunate and Amodiaquine combination is one of the first line drugs for the treatment of uncomplicated malaria. To prevent treatment failures and emergence of resistant strains of the Plasmodium parasite, patients are entreated to comply with treatment regimens. Thus fixed dose tablet formulations came as a relieve to patients, ensuring proper compliance as the number of tablets to be taken was reduced. It is therefore important to develop simple methods of assay for these formulations to ensure that quality drugs are available and to prevent resistance to these drugs. This thesis describes Ultraviolet (UV) and High Performance Liquid Chromatographic (HPLC) methods of assay for Artesunate (AS) and Amodiaduine Hydrochloride (AMQ) in fixed dose tablet formulations. The UV absorption spectroscopy was used to establish a wavelength of maximum absorption and the Beer’s plot generated. At 339nm, Amodiaquine Hydrochloride was assayed accurately in methanol with a high r"2 value of 0.998, an intra and inter day precision of Relative Standard Deviation (RSD) of 1.52% and 1.86% respectively. The Beer’s plot was obeyed in a concentration range of 3.5 - 24.8(µg/mL). The limit of detection and limit of quantification was 1.23(µg/mL) and 3.73(µg/mL) respectively. However the UV method could not be used to assay AS simultaneously with AMQ. A mobile phase of 60% acetonitrile and 40% of 0.05% trifluoroacetic acid, flow rate of 1ml/min, wavelength of detection of 225nm and a C_1_8 stationary phase are the parameters for the HPLC method. The r"2 for the HPLC method was 0.996 and 0.995 for Amodiaquine hydrochloride and Artesunate respectively. The intra and inter day precision were 1.07% and 1.42% respectively. The limit of detection and limit of quantification were 0.015%w/v and 0.0465%w/v for Amodiaquine hydrochloride and 0.054%w/v and 0.019%w/v for Artesunate respectively. The concentration ranges were 0.01 - 0.16%w/v for Amodiaquine hydrochloride and 0.01 – 0.2%w/v for

  8. Comparisons of peak-search and photopeak-integration methods in the computer analysis of gamma-ray spectra

    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

  9. Automated method of phasing difficult nuclear magnetic resonance spectra with application to the unsaturated carbon analysis of oils

    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.

  10. UV-VIS Spectroscopy Applied to Stratospheric Chemistry, Methods and Results

    Energy Technology Data Exchange (ETDEWEB)

    Karlsen, K.

    1996-03-01

    This paper was read at the workshop ``The Norwegian Climate and Ozone Research Programme`` held on 11-12 March 1996. Numerous observations and modeling have shown with a very high degree of certainty that the man-made emissions of chlorofluorocarbons (CFC) and halons are responsible for the Antarctica ozone hole. It is also evident that the ozone layer of the Northern Hemisphere has suffered a certain decline over the last 10-15 years, possibly because of CFC and halons. 20-30% of the observed reduction is ascribed to coupled chlorine and bromine chemistry via a catalytic cycle resulting in the net conversion of 2O{sub 3} to 3O{sub 2}. But the details are not fully understood. The author plans to assemble a UV-VIS spectrometer for measuring the species OClO and BrO and to compare and discuss measured diurnal variations of OClO and BrO with model calculations. The use of Differential Optical Absorption Spectroscopy (DOAS) is discussed and some results from late 1995 presented. 6 refs., 2 figs.

  11. From ozone depletion to biological UV damage

    Energy Technology Data Exchange (ETDEWEB)

    Tamm, E; Thomalla, E; Koepke, P [Munich Univ. (Germany). Meteorological Inst.

    1996-12-31

    Based on the ozone data from the Meteorological Observatory Hohenpeissenberg (MOHP: 47.8 deg N, 11.01 deg E) and corresponding mean atmospheric conditions, high resolution UV spectra are calculated with a complex radiation transfer model STAR. Biologically weighted UV spectra are investigated as integrated irradiances (dose rates) for maximum zenith angles and as daily integrals for selected days of the year. Ozone variation and uncertainty of action spectra are investigated

  12. From ozone depletion to biological UV damage

    Energy Technology Data Exchange (ETDEWEB)

    Tamm, E.; Thomalla, E.; Koepke, P. [Munich Univ. (Germany). Meteorological Inst.

    1995-12-31

    Based on the ozone data from the Meteorological Observatory Hohenpeissenberg (MOHP: 47.8 deg N, 11.01 deg E) and corresponding mean atmospheric conditions, high resolution UV spectra are calculated with a complex radiation transfer model STAR. Biologically weighted UV spectra are investigated as integrated irradiances (dose rates) for maximum zenith angles and as daily integrals for selected days of the year. Ozone variation and uncertainty of action spectra are investigated

  13. Development of a non-thermal accelerated pulsed UV photolysis assisted digestion method for fresh and dried food samples

    International Nuclear Information System (INIS)

    Solis, C.; Lagunas-Solar, M.C.; Perley, B.P.; Pina, C.; Aguilar, L.F.; Flocchini, R.G.

    2002-01-01

    A simple, fast digestion procedure for fresh and dried foods, using high-power pulsed UV photolysis in the presence of hydrogen peroxide, is being developed. The homogenized food samples were mixed with H 2 O 2 or with a mixture of H 2 O 2 and HNO 3 , and irradiated for short times with a 248-nm UV excimer laser. After centrifugation, a clear, colorless solution was obtained and aliquots were deposited on Teflon filters for XRF and/or PIXE analyses. Standard reference materials (NIST Peach Leaves; Typical Diet) were also analyzed to compare recoveries and detection limits. Improvements in detection limits were observed, but a few trace elements (<1 ppm) were not reproducibly detected (Fe, Sr). This method proved to be practical for the accelerated digestion of food samples and preparing analytes in short-time intervals. In combination with PIXE and XRF, it allows high-sensitivity multi-elemental analyses for screening the nutritional elements and for food safety purposes regarding the potential presence of toxic elements. Further development to optimize and validate this procedure for a broader range of analytes is in progress

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

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

    Science.gov (United States)

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

    2014-06-01

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

  16. Development and Validation of UV-Visible Spectrophotometric Methods for Simultaneous Estimation of Thiocolchicoside and Dexketoprofen in Bulk and Tablet Dosage Form

    OpenAIRE

    M. T. Harde; S. B. Jadhav; D. L. Dharam; P. D. Chaudhari

    2012-01-01

    Development and validation of two simple, accurate, precise and economical UV Spectrophotometric methods for simultaneous estimation of Thiocolchicoside and Dexketoprofen in bulk and in tablet dosage form. The methods employed were Method-1 Absorbance correction method and Method-2 First order derivative spectroscopic method. In method-1 Absorbance is measured at two wavelengths 370nm at which Dexketoprofen has no absorbance and 255nm at which both the drug have considerable absorbance. In me...

  17. Development and Validation of a Stability-Indicating LC-UV Method ...

    African Journals Online (AJOL)

    Keywords: Ketotifen, Cetirizine, Stability indicating method, Stressed conditions, Validation. Tropical ... in biological fluids [13] are also reported. Stability indicating HPLC method is reported for ketotifen where drug is ..... paracetamol, cetirizine.

  18. Simple and Selective HPLC-UV/Vis Bioanalytical Method to Determine Aluminum Phthalocyanine Chloride in Skin Permeation Studies

    Directory of Open Access Journals (Sweden)

    Thaiene Avila Reis

    2018-01-01

    Full Text Available Considering the feasibility of the aluminum phthalocyanine chloride (AlPcCl application in the topical photodynamic therapy of cutaneous tumors and the lack of HPLC methods capable of supporting skin permeation experiments using this compound, the aim of this study was to obtain a simple and selective chromatographic method for AlPcCl determination in skin matrices. A HPLC-UV/Vis method was developed using a normal-phase column operating at 30°C, an isocratic mobile phase of methanol : phosphoric acid (0.01 M at 1.5 mL/min, and detection at 670 nm. The method exhibited (i selectivity against various contaminants found in the different skin layers, (ii high drug extraction capacity from the hair follicle (>70% and remaining skin (>80%, and (iii low limits of detection and of quantification (0.03 and 0.09 μg/mL, resp.. The method was also linear in the range from 0.1 to 5.0 µg/mL (r = 0.9994 and demonstrated robustness with regard to experimental chromatographic parameters according to a factorial design. Lastly, the developed method was successfully tested in in vitro skin permeation studies of AlPcCl, proving its effectiveness in the development of pharmaceutical delivery systems containing this drug for topical photodynamic therapy of skin cancers.

  19. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  20. Research of electronic absorption spectra of benzazols derivatives by ab initio calculations

    Science.gov (United States)

    Irgibaeva, I. S.; Birimzhanova, D. A.; Barashkov, N. N.

    Using the method of density functional theory in approximating B3LYP with the basis set 6-31G* the computations of structures and UV-vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral-luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state.

  1. 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

  2. Application of the equivalent radiator method for radiative corrections to the spectra of elastic electron scattering by nuclei

    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.

  3. UV and infrared absorption spectra, atmospheric lifetimes, and ozone depletion and global warming potentials for CCl2FCCl2F (CFC-112, CCl3CClF2 (CFC-112a, CCl3CF3 (CFC-113a, and CCl2FCF3 (CFC-114a

    Directory of Open Access Journals (Sweden)

    M. E. Davis

    2016-07-01

    Full Text Available The potential impact of CCl2FCF3 (CFC-114a and the recently observed CCl2FCCl2F (CFC-112, CCl3CClF2 (CFC-112a, and CCl3CF3 (CFC-113a chlorofluorocarbons (CFCs on stratospheric ozone and climate is presently not well characterized. In this study, the UV absorption spectra of these CFCs were measured between 192.5 and 235 nm over the temperature range 207–323 K. Precise parameterizations of the UV absorption spectra are presented. A 2-D atmospheric model was used to evaluate the CFC atmospheric loss processes, lifetimes, ozone depletion potentials (ODPs, and the associated uncertainty ranges in these metrics due to the kinetic and photochemical uncertainty. The CFCs are primarily removed in the stratosphere by short-wavelength UV photolysis with calculated global annually averaged steady-state lifetimes (years of 63.6 (61.9–64.7, 51.5 (50.0–52.6, 55.4 (54.3–56.3, and 105.3 (102.9–107.4 for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. The range of lifetimes given in parentheses is due to the 2σ uncertainty in the UV absorption spectra and O(1D rate coefficients included in the model calculations. The 2-D model was also used to calculate the CFC ozone depletion potentials (ODPs with values of 0.98, 0.86, 0.73, and 0.72 obtained for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. Using the infrared absorption spectra and lifetimes determined in this work, the CFC global warming potentials (GWPs were estimated to be 4260 (CFC-112, 3330 (CFC-112a, 3650 (CFC-113a, and 6510 (CFC-114a for the 100-year time horizon.

  4. Acousto-Optic Tunable Filter Hyperspectral Microscope Imaging Method for Characterizing Spectra from Foodborne Pathogens.

    Science.gov (United States)

    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...

  5. Visible and UV photo-detection in ZnO nanostructured thin films via simple tuning of solution method.

    Science.gov (United States)

    Khokhra, Richa; Bharti, Bandna; Lee, Heung-No; Kumar, Rajesh

    2017-11-08

    This study demonstrates significant visible light photo-detection capability of pristine ZnO nanostructure thin films possessing substantially high percentage of oxygen vacancies [Formula: see text] and zinc interstitials [Formula: see text], introduced by simple tuning of economical solution method. The demonstrated visible light photo-detection capability, in addition to the inherent UV light detection ability of ZnO, shows great dependency of [Formula: see text] and [Formula: see text] with the nanostructure morphology. The dependency was evaluated by analyzing the presence/percentage of [Formula: see text] and [Formula: see text] using photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS) measurements. Morphologies of ZnO viz. nanoparticles (NPs), nanosheets (NSs) and nanoflowers (NFs), as a result of tuning of synthesis method contended different concentrations of defects, demonstrated different photo-detection capabilities in the form of a thin film photodetector. The photo-detection capability was investigated under different light excitations (UV; 380~420 nm, white ; λ > 420 nm and green; 490~570 nm). The as fabricated NSs photodetector possessing comparatively intermediate percentage of [Formula: see text] ~ 47.7% and [Formula: see text] ~ 13.8% exhibited superior performance than that of NPs and NFs photodetectors, and ever reported photodetectors fabricated by using pristine ZnO nanostructures in thin film architecture. The adopted low cost and simplest approach makes the pristine ZnO-NSs applicable for wide-wavelength applications in optoelectronic devices.

  6. Preparation of flower-like CuS by solvothermal method for photocatalytic, UV protection and EMI shielding applications

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Xiao-Sai; Shen, Yong, E-mail: shenyong@sues.edu.cn; Xu, Li-Hui; Wang, Li-Ming; Lu, Li-sha; Zhang, Ya-ting

    2016-11-01

    Highlights: • The flower-like CuS was synthesized by a facil solvothermal method. • The as-prepared flower-like CuS showed better solar light-driven photocatalytic activity. • The as-prepared CuS could act as a novel UV blocker. • The flower-like CuS potentially hold promise as electromagnetic shielding material. - Abstract: The flower-like CuS hierarchical structures were synthesized by solvothermal method. The as-prepared products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared(FTIR) spectroscopy, UV–vis optical absorption spectroscopy and thermogravimetric analysis (TGA). The results demonstrated that the as-prepared flower-like CuS with the diameter of 1–5 um was pure hexagonal phase CuS and had well-defined flower-like structures. (1) The as-prepared CuS was proved to possess high photocatalytic performance with band gap of 1.45 eV. The degradation rate of Methylene blue (MB) was up to, 98.26%, 100% after 30 min under UV and visible irradiation. (2)The UPF of cotton fabric treated with CuS reached up to 174 compared with the original untreated fabric with the UPF 20.62. (3) The electromagnetic interference shielding effectiveness (EMI SE) of CuS coating was up to 27–31 dB when the content of CuS increased to 28.6%wt in the frequency of 300 KHz–3 GHz. Furthermore, the influence of reaction conditions on the morphology of the as-prepared CuS was investigated systematically and the possible formation mechanism of the CuS hierarchical structure was also proposed.

  7. 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)

  8. 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)

  9. Evaluation and Comparison of Chemiluminescence and UV Photometric Methods for Measuring Ozone Concentrations in Ambient Air

    Science.gov (United States)

    The current Federal Reference Method (FRM) for measuring concentrations of ozone in ambient air is based on the dry, gas-phase, chemiluminescence reaction between ethylene (C2H4) and any ozone (O3) that may be p...

  10. Biological Action Spectra (invited paper)

    International Nuclear Information System (INIS)

    Gruijl, F.R. de

    2000-01-01

    Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

  11. 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)

  12. Photometric method for determination of acidity constants through integral spectra analysis.

    Science.gov (United States)

    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.

  13. Photometric method for determination of acidity constants through integral spectra analysis

    Science.gov (United States)

    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.

  14. 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.

  15. 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.)

  16. 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

  17. 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)

  18. Quantitative determination of triterpene saponins and alkenated-phenolics from Labisia pumila using LC-UV/ELSD method and confirmation by LC-ESI-TOF

    Science.gov (United States)

    This study describes the first analytical method for the determination of saponins and alkenated-phenolics from the leaves, leaves/stems and roots of Labisia pumila using a HPLC-UV-ELSD method. The separation was achieved using a reversed phase column, PDA and ELS detection, and a water/acetonitrile...

  19. Quantitative determination of triperpene saponins and alkenated-phenolics from Labisia pumila using LC-UV/ELSD method and confirmation by LC-ESI-TOF

    Science.gov (United States)

    This study describes the first analytical method for the determination of saponins and alkenated-phenolics from the leaves, leaves/stems and roots of Labisia pumila using a HPLC-UV-ELSD method. The separation was achieved using a reversed phase column, PDA and ELS detection, and a water/acetonitrile...

  20. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

    Science.gov (United States)

    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.

  1. Development and Validation of UV Spectrophotometric Method For Estimation of Dolutegravir Sodium in Tablet Dosage Form

    International Nuclear Information System (INIS)

    Balasaheb, B.G.

    2015-01-01

    A simple, rapid, precise and accurate spectrophotometric method has been developed for quantitative analysis of Dolutegravir sodium in tablet formulations. The initial stock solution of Dolutegravir sodium was prepared in methanol solvent and subsequent dilution was done in water. The standard solution of Dolutegravir sodium in water showed maximum absorption at wavelength 259.80 nm. The drug obeyed Beer-Lamberts law in the concentration range of 5-40 μg/ mL with coefficient of correlation (R"2) was 0.9992. The method was validated as per the ICH guidelines. The developed method can be adopted in routine analysis of Dolutegravir sodium in bulk or tablet dosage form and it involves relatively low cost solvents and no complex extraction techniques. (author)

  2. 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.)

  3. 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

  4. 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

  5. Energy spectra unfolding of fast neutron sources using the group method of data handling and decision tree algorithms

    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

  6. Development and Validation of a UV Spectrophotometric and a RP-HPLC Methods for Moexipril Hydrochloride in Pure Form and Pharmaceutical Dosage Form

    International Nuclear Information System (INIS)

    Mastiholimath, V.S.; Gupte, P.P.; Mannur, V.S.

    2012-01-01

    A simple and reliable UV spectrophotometric and high-performance liquid chromatography (HPLC) methods were developed and validated for Moexipril hydrochloride in pure form and pharmaceutical dosage form. The RP-HPLC method was developed on agilant eclipse C 18 , (150 mm x 4.6 mm, 5 μm) with a mobile phase gradient system of 60 % (methanol:acetonitrile (70:30 % v/v)) : 40 % 20 mM ammonium acetate buffer pH 4.5 (v/v) and UV spectrophotometric method was developed in phosphate buffer pH 6.8. The effluent was monitored by SPD-M20A, prominence PDA detector at 210 nm. Calibration curve was linear over the concentration range of 10-35 μg/ml and 1-9 μg/ml for RP-HPLC and UV with a regression coefficient of 0.999. For RP-HPLC method Inter-day and intra-day precision % RSD values were found to be 1.00078 % and 1.49408 % respectively. For UV method 0.73386 % to 1.44111 % for inter day 0.453864 to 1.15542 intra-day precision. Recovery of Moexipril hydrochloride was found to be in the range of 99.8538 % to 101.5614 % and 100.5297586 % to 100.6431587 % for UV and RP-HPLC respectively. The limits of detection (LOD) and quantification (LOQ) for HPLC were 0.98969 and 2.99907 μg/ml, respectively. The developed RP-HPLC and UV spectrophotometric method was successfully applied for the quantitative determination of Moexipril hydrochloride in pharmaceutical dosage. (author)

  7. Development and Validation of a Stability-Indicating LC-UV Method ...

    African Journals Online (AJOL)

    Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, 300001 Nigeria. All rights reserved. Available online at http://www.tjpr.org ... dihydrochloride in solid dosage forms. Methods: Chromatographic separation was achieved on Grace Smart C18 column (250 × 4.6 mm, 5 μm) using an isocratic mobile ...

  8. Accuracy improvement of the laplace transformation method for determination of the bremsstrahlung spectra in clinical accelerators

    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

  9. Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

    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

  10. 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)

  11. 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

  12. 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)

  13. A-VCI: A flexible method to efficiently compute vibrational spectra

    Science.gov (United States)

    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.

  14. Development and validation of a UV-spectrophotometric method for the determination of pheniramine maleate and its stability studies

    Science.gov (United States)

    Raghu, M. S.; Basavaiah, K.; Ramesh, P. J.; Abdulrahman, Sameer A. M.; Vinay, K. B.

    2012-03-01

    A sensitive, precise, and cost-effective UV-spectrophotometric method is described for the determination of pheniramine maleate (PAM) in bulk drug and tablets. The method is based on the measurement of absorbance of a PAM solution in 0.1 N HCl at 264 nm. As per the International Conference on Harmonization (ICH) guidelines, the method was validated for linearity, accuracy, precision, limits of detection (LOD) and quantification (LOQ), and robustness and ruggedness. A linear relationship between absorbance and concentration of PAM in the range of 2-40 μg/ml with a correlation coefficient (r) of 0.9998 was obtained. The LOD and LOQ values were found to be 0.18 and 0.39 μg/ml PAM, respectively. The precision of the method was satisfactory: the value of relative standard deviation (RSD) did not exceed 3.47%. The proposed method was applied successfully to the determination of PAM in tablets with good accuracy and precision. Percentages of the label claims ranged from 101.8 to 102.01% with the standard deviation (SD) from 0.64 to 0.72%. The accuracy of the method was further ascertained by recovery studies via a standard addition procedure. In addition, the forced degradation of PAM was conducted in accordance with the ICH guidelines. Acidic and basic hydrolysis, thermal stress, peroxide, and photolytic degradation were used to assess the stability-indicating power of the method. A substantial degradation was observed during oxidative and alkaline degradations. No degradation was observed under other stress conditions.

  15. A method of atmospheric density measurements during Shuttle entry using UV laser Rayleigh scattering

    Science.gov (United States)

    Mckenzie, Robert L.

    1987-01-01

    A detailed study is described of the performance capabilities and the hardware requirements for a method in which ambient density is measured along the Space Shuttle flight path using on-board optical instrumentation. The technique relies on Rayleigh scattering of light from a pulsed, ultraviolet, ArF excimer laser operating at a wavelength of 193 nm. The method is shown to be capable of providing direct measurements of ambient density with an uncertainty of less than 1 percent and with a spatial resolution of 1 km, over an altitude range from 50 to 90 km. In addition, extensions of this concept are discussed that allow measurements of the shock wave location and the density profile within the shock layer. Two approaches are identified that appear to be feasible, in which the same laser system is used for the extended measurements as that required for the ambient density measurements.

  16. Rapid Method for the Determination of 5-Hydroxymethylfurfural and Levulinic Acid Using a Double-Wavelength UV Spectroscopy

    Directory of Open Access Journals (Sweden)

    Junhua Zhang

    2013-01-01

    Full Text Available This study reports on a rapid method for the determination of levulinic acid (LA and 5-hydroxymethylfurfural (HMF in acid hydrolyze system of glucose based on UV spectroscopy. It was found that HMF and LA have a maximum absorption at the wavelengths of 284 nm and 266 nm, respectively, in a water medium, and the absorptions of HMF and LA at 284 nm and 266 nm follow Beer’s law very well. However, it was found that a major spectral interference species will arise in the quantification of HMF and LA; nonetheless, this interference can be eliminated through the absorption treatment of charcoal. Therefore, both HMF and LA can be quantified with a double-wavelength technique. The repeatability of the method had a relative standard deviation of less than 4.47% for HMF and 2.25% for LA; the limit of quantification (LOQ was 0.017 mmol/L for HMF and 4.68 mmol/L for LA, and the recovery ranged from 88% to 116% for HMF and from 94% to 105% for LA. The present method is simple, rapid, and accurate. It is suitable to use in the research of the preparation of HMF and LA in biorefinery area.

  17. Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

    Science.gov (United States)

    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.

  18. UV action spectroscopy of protonated PAH derivatives. Methyl substituted quinolines

    DEFF Research Database (Denmark)

    Klærke, Benedikte; Holm, Anne; Andersen, Lars Henrik

    2011-01-01

    using the electrostatic storage ring ELISA, an electrospray ion source and 3 ns UV laser pulses. Results. It is shown that the absorption profile is both redshifted and broadened when moving the methyl group from the heterocycle containing nitrogen to the homoatomic ring. The absorption profiles......Aims. We investigate the production of molecular photofragments upon UV excitation of PAH derivatives, relevant for the interstellar medium. Methods. The action absorption spectra of protonated gas-phase methyl-substituted quinolines (CH3−C9H7NH+) have been recorded in the 215–338 nm spectral range...

  19. Application of the variational method for calculation of neutron spectra and group constants - Master thesis

    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

  20. Development of Micellar HPLC-UV Method for Determination of Pharmaceuticals in Water Samples

    Directory of Open Access Journals (Sweden)

    Danielle Cristina da Silva

    2018-01-01

    Full Text Available Method for extraction and determination of amoxicillin, caffeine, ciprofloxacin, norfloxacin, tetracycline, diclofenac, ibuprofen, nimesulide, levonorgestrel, and 17α-ethynylestradiol exploiting micellar liquid chromatography with PDA detector and solid-phase extraction was proposed. The usage of toxic solvents was low; the chromatographic separation of the medicaments was performed using a C18 column and mobile phases A and B containing 15.0% (v/v ethanol, 3.0% (m/v sodium dodecyl sulfate (SDS, and 0.02 mol·L−1 phosphate at pHs 7.0 and 8.0, respectively. The method is simple, selective, and fast, and the analytes were separated in 23.0 min. For extraction, 1000 mL of sample containing 2.0% (v/v ethanol and 0.002 mol·L−1 citric acid at pH 2.50 was loaded through a 1000 mg of C18 cartridge. The analytes were eluted using 3.0 mL of ethanol, which were evaporated and redissolved in 0.5 mL of mobile phase. Concentration factors better than 1200, except amoxicillin (224, were obtained. The analytical curves were linear (R2 better than 0.992; LOD and LOQ n=10 presented values in the range of 0.019–0.247 and 0.058–0.752 mg·L−1, respectively. Recoveries of 99% were obtained, and the results are in agreement with those obtained by the comparative methods.

  1. Laser capture microdissection: Arcturus(XT) infrared capture and UV cutting methods.

    Science.gov (United States)

    Gallagher, Rosa I; Blakely, Steven R; Liotta, Lance A; Espina, Virginia

    2012-01-01

    Laser capture microdissection (LCM) is a technique that allows the precise procurement of enriched cell populations from a heterogeneous tissue under direct microscopic visualization. LCM can be used to harvest the cells of interest directly or can be used to isolate specific cells by ablating the unwanted cells, resulting in histologically enriched cell populations. The fundamental components of laser microdissection technology are (a) visualization of the cells of interest via microscopy, (b) transfer of laser energy to a thermolabile polymer with either the formation of a polymer-cell composite (capture method) or transfer of laser energy via an ultraviolet laser to photovolatize a region of tissue (cutting method), and (c) removal of cells of interest from the heterogeneous tissue section. Laser energy supplied by LCM instruments can be infrared (810 nm) or ultraviolet (355 nm). Infrared lasers melt thermolabile polymers for cell capture, whereas ultraviolet lasers ablate cells for either removal of unwanted cells or excision of a defined area of cells. LCM technology is applicable to an array of applications including mass spectrometry, DNA genotyping and loss-of-heterozygosity analysis, RNA transcript profiling, cDNA library generation, proteomics discovery, and signal kinase pathway profiling. This chapter describes the unique features of the Arcturus(XT) laser capture microdissection instrument, which incorporates both infrared capture and ultraviolet cutting technology in one instrument, using a proteomic downstream assay as a model.

  2. Approximate method in estimation sensitivity responses to variations in delayed neutron energy spectra

    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)

  3. Approximate method in estimation sensitivity responses to variations in delayed neutron energy spectra

    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)

  4. Evaluation of Shifted Excitation Raman Difference Spectroscopy and Comparison to Computational Background Correction Methods Applied to Biochemical Raman Spectra.

    Science.gov (United States)

    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.

  5. Reconstruction of Time-Resolved Neutron Energy Spectra in Z-Pinch Experiments Using Time-of-flight Method

    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.

  6. 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.

  7. 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.

  8. Validation of an HPLC-UV method for the identification and quantification of bioactive amines in chicken meat

    Directory of Open Access Journals (Sweden)

    D.C.S. Assis

    2016-06-01

    Full Text Available ABSTRACT A high-performance liquid chromatography with ultraviolet detection (HPLC-UV method was validated for the study of bioactive amines in chicken meat. A gradient elution system with an ultraviolet detector was used after extraction with trichloroacetic acid and pre-column derivatization with dansyl chloride. Putrescine, cadaverine, histamine, tyramine, spermidine, and spermine standards were used for the evaluation of the following performance parameters: selectivity, linearity, precision, recovery, limits of detection, limits of quantification and ruggedness. The results indicated excellent selectivity, separation of all amines, a coefficient of determination greater than 0.99 and recovery from 92.25 to 102.25% at the concentration of 47.2mg.kg-1, with a limit of detection at 0.3mg.kg-1 and a limit of quantification at 0.9mg.kg-1 for all amines, with the exception of histamine, which exhibited the limit of quantification, of 1mg.kg-1. In conclusion, the performance parameters demonstrated adequacy of the method for the detection and quantification of bioactive amines in chicken meat.

  9. Development and validation of an LC-UV method for the determination of sulfonamides in animal feeds.

    Science.gov (United States)

    Kumar, P; Companyó, R

    2012-05-01

    A simple LC-UV method was developed for the determination of residues of eight sulfonamides (sulfachloropyridazine, sulfadiazine, sulfadimidine, sulfadoxine, sulfamethoxypyridazine, sulfaquinoxaline, sulfamethoxazole, and sulfadimethoxine) in six types of animal feed. C18, Oasis HLB, Plexa and Plexa PCX stationary phases were assessed for the clean-up step and the latter was chosen as it showed greater efficiency in the clean-up of interferences. Feed samples spiked with sulfonamides at 2 mg/kg were used to assess the trueness (recovery %) and precision of the method. Mean recovery values ranged from 47% to 66%, intra-day precision (RSD %) from 4% to 15% and inter-day precision (RSD %) from 7% to 18% in pig feed. Recoveries and intra-day precisions were also evaluated in rabbit, hen, cow, chicken and piglet feed matrices. Calibration curves with standards prepared in mobile phase and matrix-matched calibration curves were compared and the matrix effects were ascertained. The limits of detection and quantification in the feeds ranged from 74 to 265 µg/kg and from 265 to 868 µg/kg, respectively. Copyright © 2011 John Wiley & Sons, Ltd.

  10. A novel quantitative analysis method of three-dimensional fluorescence spectra for vegetable oils contents in edible blend oil

    Science.gov (United States)

    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.

  11. Application of an expectation maximization method to the reconstruction of X-ray-tube spectra from transmission data

    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

  12. Using UHPLC and UV-vis Fingerprint Method to Evaluate Substitutes for Swertia mileensis: An Endangered Medicinal Plant.

    Science.gov (United States)

    Li, Jie; Zhang, Ji; Jin, Hang; Wang, Yuan-Zhong; Huang, Heng-Yu

    2017-01-01

    exist are in leaves of S. davidii with the highest content.The obvious diversity in four plants was displayed from comprehensive point of view though similarity assay and PCA analysis.The UV fingerprint method offsets the defect that the UHPLC fingerprint reflected messages of secoiridoid glycosides only. Abbreviation used: UHPLC: Ultra high performance liquid chromatography, UV-vis: Ultraviolet-vis, HBV: Anti-hepatitis virus, DNA: Deoxyribonucleic acid, PCA: Principal component analysis, D-GaIN: D-Galactosamine, BCG: Bacille Calmette-Guerin, LPS: Lipopolysaccharide.

  13. UV-VIS spectrophotometry method for the determination of titanium and aluminum in zirconyl chloride

    International Nuclear Information System (INIS)

    Purwanto A; Farida Emawati

    2013-01-01

    Analysis of Ti and Al in zirconyl chloride (ZrOCI 2 .8 H 2 0) with a spectrophotometric method has been studied. Analysis of Ti based on the formation of a yellow complex from the reaction of Ti (IV) with H 2 O 2 in sulfuric acid solution. Studied the influence of zirconium, the determination of detection limits, precision and accuracy test. Spectrophotometric analysis of Ti obtained optimum conditions: wavelength (A) 400 nm, while the stability of complexes is 5-15 minutes, the concentration of complexing H 2 O 2 is 0.3%, sulfuric acid concentrations is 1.0 M, the detection limit is 0.103 µg/mL. Standard curve was linear in the range of concentrations from 1.0 to 30.0 µ/mL with r = 0.999. Zirconium with 20 times concentration of Ti is interference. Content of Ti in ZrOCl 2 . 8 H 2 O obtained average 0.0048 ± 0.0002%. Testing precision of Ti with coefficient variation is 4.8% and accuracy is 91.4%. Analysis of AI obtained optimum conditions are : λ 536 nm, stable complexes is 7-10 minutes, the concentration of eriokrom cyanine is 3,73.10-5 M, ascorbic acid 0.02%. Standard curve AI with the range concentrations of 10-50 ng/mL is linear with r = 0.999. Zirconium with a concentration of 10 time is not interference. Samples solution in 0.5 M H 2 SO 4 , extracted with 30% trioctylamine-kerosene, water phase was analyzed. Contents of AI in ZrOCI 2 . 8 H 2 0 local products obtained average 0.0030 ± 0.0001%. The precision is 2.48% and accuracy is 89.3%. (author)

  14. A Simple, Fast, Low Cost, HPLC/UV Validated Method for Determination of Flutamide: Application to Protein Binding Studies.

    Science.gov (United States)

    Esmaeilzadeh, Sara; Valizadeh, Hadi; Zakeri-Milani, Parvin

    2016-06-01

    The main goal of this study was development of a reverse phase high performance liquid chromatography (RP-HPLC) method for flutamide quantitation which is applicable to protein binding studies. Ultrafilteration method was used for protein binding study of flutamide. For sample analysis, flutamide was extracted by a simple and low cost extraction method using diethyl ether and then was determined by HPLC/UV. Acetanilide was used as an internal standard. The chromatographic system consisted of a reversed-phase C8 column with C8 pre-column, and the mobile phase of a mixture of 29% (v/v) methanol, 38% (v/v) acetonitrile and 33% (v/v) potassium dihydrogen phosphate buffer (50 mM) with pH adjusted to 3.2. Acetanilide and flutamide were eluted at 1.8 and 2.9 min, respectively. The linearity of method was confirmed in the range of 62.5-16000 ng/ml (r(2) > 0.99). The limit of quantification was shown to be 62.5 ng/ml. Precision and accuracy ranges found to be (0.2-1.4%, 90-105%) and (0.2-5.3 %, 86.7-98.5 %) respectively. Acetanilide and flutamide capacity factor values of 1.35 and 2.87, tailing factor values of 1.24 and 1.07 and resolution values of 1.8 and 3.22 were obtained in accordance with ICH guidelines. Based on the obtained results a rapid, precise, accurate, sensitive and cost-effective analysis procedure was proposed for quantitative determination of flutamide.

  15. 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

  16. Effect of UV-A and UV-B irradiation on the metabolic profile of aqueous humor in rabbits analyzed by 1H NMR spectroscopy.

    Science.gov (United States)

    Tessem, May-Britt; Bathen, Tone F; Cejková, Jitka; Midelfart, Anna

    2005-03-01

    This study was conducted to investigate metabolic changes in aqueous humor from rabbit eyes exposed to either UV-A or -B radiation, by using (1)H nuclear magnetic resonance (NMR) spectroscopy and unsupervised pattern recognition methods. Both eyes of adult albino rabbits were irradiated with UV-A (366 nm, 0.589 J/cm(2)) or UV-B (312 nm, 1.667 J/cm(2)) radiation for 8 minutes, once a day for 5 days. Three days after the last irradiation, samples of aqueous humor were aspirated, and the metabolic profiles analyzed with (1)H NMR spectroscopy. The metabolic concentrations in the exposed and control materials were statistically analyzed and compared, with multivariate methods and one-way ANOVA. UV-B radiation caused statistically significant alterations of betaine, glucose, ascorbate, valine, isoleucine, and formate in the rabbit aqueous humor. By using principal component analysis, the UV-B-irradiated samples were clearly separated from the UV-A-irradiated samples and the control group. No significant metabolic changes were detected in UV-A-irradiated samples. This study demonstrates the potential of using unsupervised pattern recognition methods to extract valuable metabolic information from complex (1)H NMR spectra. UV-B irradiation of rabbit eyes led to significant metabolic changes in the aqueous humor detected 3 days after the last exposure.

  17. UV irradiation of track membranes as a method for obtaining the necessary value of brittleness for good fractures of samples for sem observations

    International Nuclear Information System (INIS)

    Sartowska, B.; Nowicki, A.; Orelovitch, O.; )

    2006-01-01

    Synthesis of nano- and microstructures of materials inside the pores of specific template-track membranes can be used to obtain nano- and microwires or nano- and microtubes. It is important for these applications to know the inner geometry of the pores like sizes, shape and surface morphology. Scanning electron microscopy technique (SEM) was used predominantly for this kind of membrane characterisation. The use of other methods of sample preparation as electron, gamma rays or UV irradiation allows to make them more brittle. In present paper authors describe preliminary results of the tensile measurements of membranes after UV irradiation. Poly(ethylene terephthalate) (PET) membrane 10 μm thick with pore diameter 1.0 μm were prepared t the Joint Institute for Nuclear Research (Dubna, Russia) using the standard procedure. The samples were irradiated with UV light with energy flux 2.8 W/cm 2 during different periods of time. The tensile measurements of the initial and irradiated materials were carried in the Institute of Nuclear Chemistry and Technology (Warsaw, Poland). In conclusion, authors claim that it is possible to find the dose of UV irradiation that ensures the fracture without elastic deformation. In the case when the time of UV irradiation increases up to 90 h, the PET membrane breaks without distortion of its channel structure

  18. Quantitative determination of curcuminoids from the Roots of Curcuma longa, Curcuma species and dietary supplements using an UPLC-UV-MS method

    Science.gov (United States)

    A simple, fast UPLC-UV-MS method was developed for the determination of curcuminoids from roots of Curcuma longa L., Curcuma species (C. zedoaria, C. phaecaulis, C. wenyujin and C. kwangsiensis) and dietary supplements claiming to contain C. longa. The total content of curcuminoids (curcumin, desmet...

  19. High-resolution pyrimidine- and ribose-specific 4D HCCH-COSY spectra of RNA using the filter diagonalization 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

  20. Development and validation of RP-HPLC and UV-spectrophotometric methods for rapid simultaneous estimation of amlodipine and benazepril in pure and fixed dose combination

    Directory of Open Access Journals (Sweden)

    Abhi Kavathia

    2017-05-01

    Full Text Available High-performance liquid chromatographic (HPLC and UV spectrophotometric methods were developed and validated for the quantitative determination of amlodipine besylate (AM and benazepril hydrochloride (BZ. Different analytical performance parameters such as linearity, precision, accuracy, specificity, limit of detection (LOD and limit of quantification (LOQ were determined according to International Conference on Harmonization ICH Q2B guidelines. The RP-HPLC method was developed by the isocratic technique on a reversed-phase Shodex C-18 5e column. The retention time for AM and BZ was 4.43 min and 5.70 min respectively. The UV spectrophotometric determinations were performed at 237 nm and 366 nm for AM and at 237 nm for BZ. Correlation between absorbance of AM at 237 nm and 366 nm was established and based on developed correlation equation estimation of BZ at 237 nm was carried out. The linearity of the calibration curves for each analyte in the desired concentration range was good (r2 > 0.999 by both the HPLC and UV methods. The method showed good reproducibility and recovery with percent relative standard deviation less than 5%. Moreover, the accuracy and precision obtained with HPLC co-related well with the UV method which implied that UV spectroscopy can be a cheap, reliable and less time consuming alternative for chromatographic analysis. The proposed methods are highly sensitive, precise and accurate and hence successfully applied for determining the assay and in vitro dissolution of a marketed formulation.

  1. UV laser induced photochemistry of nitrobenzene and nitrotoluene isomers

    International Nuclear Information System (INIS)

    Kosmidis, C.; Clark, A.; Deas, R.M.; Ledingham, K.W.D.; Marshall, A.; Singhal, R.P.

    1995-01-01

    The photofragmentation of nitrobenzene and the isomers of nitrotoluene in the gas phase are studied in the wavelength region 210-270 nm using a pulsed UV laser in conjunction with a time of flight mass spectrometer. Laser induced mass spectra are analysed and compared with those produced by the electron impact (EI) technique. The generation of the observed fragment ions is explained by invoking different fragmentation pathways followed by these molecules. Observed differences in the mass spectra of the o-, m-, and p-nitrotoluene isomers are discussed as a possible way for a laser based method for their identification. (author)

  2. Removal of organic compounds from wastewater originating from the production of printed circuit boards by UV-Fenton method

    Directory of Open Access Journals (Sweden)

    Thomas Maciej

    2017-12-01

    Full Text Available The possibility of removing organic compounds from wastewater originating from the photochemical production of printed circuit boards by use of waste acidification and disposal of precipitated photopolymer in the first stage and the UV-Fenton method in a second stage has been presented. To optimize the process of advanced oxidation, the RSM (Response Surface Methodology for three independent factors was applied, i.e. pH, the concentration of Fe(II and H2O2 concentration. The use of optimized values of individual parameters in the process of wastewater treatment caused a decrease in the concentration of the organic compounds denoted as COD by approx. 87% in the first stage and approx. 98% after application of both processes. Precipitation and the decomposition of organic compounds was associated with a decrease of wastewater COD to below 100 mg O2/L whereas the initial value was 5550 mg O2/L. Decomposition of organic compounds and verification of the developed model of photopolymers removal was also carried out with use of alternative H2O2 sources i.e. CaO2, MgO2, and Na2CO3·1,5H2O2.

  3. Chlorine Dioxide-Iodide-Methyl Acetoacetate Oscillation Reaction Investigated by UV-Vis and Online FTIR Spectrophotometric Method

    Directory of Open Access Journals (Sweden)

    Laishun Shi

    2012-01-01

    Full Text Available In order to study the chemical oscillatory behavior and mechanism of a new chlorine dioxide-iodide ion-methyl acetoacetate reaction system, a series of experiments were done by using UV-Vis and online FTIR spectrophotometric method. The initial concentrations of methyl acetoacetate, chlorine dioxide, potassium iodide, and sulfuric acid and the pH value have great influence on the oscillation observed at wavelength of 289 nm. There is a preoscillatory or induction period, and the amplitude and the number of oscillations are associated with the initial concentration of reactants. The equations for the triiodide ion reaction rate changing with reaction time and the initial concentrations in the oscillation stage were obtained. Oscillation reaction can be accelerated by increasing temperature. The apparent activation energies in terms of the induction period and the oscillation period were 26.02 KJ/mol and 17.65 KJ/mol, respectively. The intermediates were detected by the online FTIR analysis. Based upon the experimental data in this work and in the literature, a plausible reaction mechanism was proposed for the oscillation reaction.

  4. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  5. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Santoso, Budi; Arumbinang, Haryono.

    1981-01-01

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

  6. Comparison of UV-Curing, Hotmelt, and Pressure Sensitive Adhesive as Roll-to-Roll Encapsulation Methods for Polymer Solar Cells

    DEFF Research Database (Denmark)

    Hösel, Markus; Søndergaard, Roar R.; Jørgensen, Mikkel

    2013-01-01

    The most distinct advantage of the polymer solar cell is the possibility for roll-to-roll (R2R) fabrication compatibility based on printing and coating processes. The R2R encapsulation is the last crucial process step in the manufacturing workflow and is evaluated in this study. Polymer solar cell...... modules are directly printed on barrier foil and encapsulated with the same barrier foil either on the backside or on both sides of the device. The three lamination methods comprise of UV-curable epoxy resin, hotmelt, and pressure sensitive adhesive (PSA). It is shown that a single sided encapsulation...... of the PSA method is the fastest method (in this study) it generates a considerable amount of waste (paper liner) and two lamination steps are required to achieve a sufficient lifetime. We conclude that UV-curing presents the largest advantages of all methods with a good upscaling potential and low embodied...

  7. Novel and validated titrimetric method for determination of selected angiotensin-II-receptor antagonists in pharmaceutical preparations and its comparison with UV spectrophotometric determination

    Directory of Open Access Journals (Sweden)

    Shrikant H. Patil

    2012-12-01

    Full Text Available A novel and simple titrimetric method for determination of commonly used angiotensin-II-receptor antagonists (ARA-IIs is developed and validated. The direct acid base titration of four ARA-IIs, namely eprosartan mesylate, irbesartan, telmisartan and valsartan, was carried out in the mixture of ethanol:water (1:1 as solvent using standardized sodium hydroxide aqueous solution as titrant, either visually using phenolphthalein as an indicator or potentiometrically using combined pH electrode. The method was found to be accurate and precise, having relative standard deviation of less than 2% for all ARA-IIs studied. Also, it was shown that the method could be successfully applied to the assay of commercial pharmaceuticals containing the above-mentioned ARA-IIs. The validity of the method was tested by the recovery studies of standard addition to pharmaceuticals and the results were found to be satisfactory. Results obtained by this method were found to be in good agreement with those obtained by UV spectrophotometric method. For UV spectrophotometric analysis ethanol was used as a solvent and wavelength of 233 nm, 246 nm, 296 nm, and 250 nm was selected for determination of eprosartan mesylate, irbesartan, telmisartan, and valsartan respectively. The proposed titrimetric method is simple, rapid, convenient and sufficiently precise for quality control purposes. Keywords: Angiotensin-II-receptor antagonists, Titrimetric assay, UV spectrophotometry, Validation

  8. Comparative study of analytical methods by direct and first-derivative UV spectrophotometry for evaluation of losartan potassium in capsules

    Directory of Open Access Journals (Sweden)

    Rudy Bonfilio

    2010-03-01

    Full Text Available Losartan potassium is an antihypertensive non-peptide agent, which exerts its action by specific blockade of angiotensin II receptors. The aim of the present study was the validation and application of analytical methods for the quality control of losartan potassium 50 mg in pharmaceutical capsules, using direct and first-derivative UV spectrophotometry. Based on losartan potassium spectrophotometric characteristics, a signal at 205 nm of the zero-order spectrum and a signal at 234 nm of the first-derivative spectrum, were found adequate for quantification. The results were used to compare these instrumental techniques. The linearity between the signals and concentrations of losartan potassium in the ranges of 3.0-7.0 mg L-1 and 6.0-14.0 mg L-1 for direct and first-derivative spectrophotometry in aqueous solutions, respectively, presented a correlation coefficient (r of 0.9999 in both cases. The methods were applied for losartan potassium in capsule dosage obtained from local pharmacies, and were shown to be efficient, easy to apply and low cost. These methods do not use polluting reagents and require relatively inexpensive equipment.O losartano potássico é um agente anti-hipertensivo não peptídico, que exerce sua ação por bloqueio específico dos receptores da angiotensina II. Este trabalho propôs a validação e aplicação de métodos analíticos orientados ao controle de qualidade de losartano potássico 50 mg na forma farmacêutica cápsula, utilizando a espectrofotometria direta e derivada de primeira ordem na região do UV. Baseado nas características espectrofotométricas de losartano potássico, um sinal a 205 nm do espectro de ordem zero e um sinal a 234 nm do espectro de primeira derivada foram adequados para a quantificação. Os resultados foram usados para comparar essas duas técnicas instrumentais. O coeficiente de correlação entre as respostas e as concentrações de losartano potássico na faixa de 3,0-7,0 mg L-1 e 6

  9. Development, validation and comparison of two stability-indicating RP-LC methods using charged aerosol and UV detectors for analysis of lisdexamfetamine dimesylate in capsules

    Directory of Open Access Journals (Sweden)

    Graciela Carlos

    2016-11-01

    Full Text Available Two new stability-indicating liquid chromatographic methods using two detectors, an ultraviolet (UV and a charged aerosol detector (CAD simultaneously connected in series were validated for the assessment of lisdexamfetamine dimesylate (LDX in capsule. The method was optimized and the influence of individual parameters on UV and CAD response and sensitivity was studied. Chromatography was performed on a Zorbax CN column (250 mm × 4.6 mm, 5 μm in an isocratic elution mode, using acetonitrile and 20 mM ammonium formate at pH 4.0 (50:50, v/v as mobile phase and UV detection at 207 nm. The developed method was validated according to ICH guidelines and the parameters’ specificity, limit of detection, limit of quantitation, linearity, accuracy, precision and robustness were evaluated. CAD is designated to be a non-linear detector in a wide dynamic range, however, the method was linear over the concentration range of 70–130 μg mL−1 in both detectors. The method was precise and accurate. Robustness study was performed by a Plackett–Burman design, delivering results within the acceptable range. Neither the excipients nor the degradation products showed interference in the method after studies of specificity as well as under stress conditions. The results of the LC-UV and LC-CAD methods were statistically compared through ANOVA and showed no significant difference (p > 0.05. Both proposed methods could be considered interchangeable and stability-indicating, and can be applied as an appropriate quality control tool for routine analysis of LDX in capsule.

  10. 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)

  11. A platform analytical quality by design (AQbD) approach for multiple UHPLC-UV and UHPLC-MS methods development for protein analysis.

    Science.gov (United States)

    Kochling, Jianmei; Wu, Wei; Hua, Yimin; Guan, Qian; Castaneda-Merced, Juan

    2016-06-05

    A platform analytical quality by design approach for methods development is presented in this paper. This approach is not limited just to method development following the same logical Analytical quality by design (AQbD) process, it is also exploited across a range of applications in methods development with commonality in equipment and procedures. As demonstrated by the development process of 3 methods, the systematic approach strategy offers a thorough understanding of the method scientific strength. The knowledge gained from the UHPLC-UV peptide mapping method can be easily transferred to the UHPLC-MS oxidation method and the UHPLC-UV C-terminal heterogeneity methods of the same protein. In addition, the platform AQbD method development strategy ensures method robustness is built in during development. In early phases, a good method can generate reliable data for product development allowing confident decision making. Methods generated following the AQbD approach have great potential for avoiding extensive post-approval analytical method change. While in the commercial phase, high quality data ensures timely data release, reduced regulatory risk, and lowered lab operational cost. Moreover, large, reliable database and knowledge gained during AQbD method development provide strong justifications during regulatory filling for the selection of important parameters or parameter change needs for method validation, and help to justify for removal of unnecessary tests used for product specifications. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Applications of derivative UV/VIS spectroscopy in water analysis

    International Nuclear Information System (INIS)

    Hellmann, H.

    1994-01-01

    Derivative UV/VIS spectra offer new possibilities in determination and identification of trace substances in waters, suspended matter, and in sediments. Aromatics and their derivatives, such as alkyl-benzene-sulfonates, esters of phthalic acid, alkyl-phenol-oxethylates etc., but also non-aromatic substances with a π-bond can be identified. Compounds showing no absorption in the UV/VIS range can be detected by adding a suitable corectant, e.g. cationic detergents by means of disulfin-blue of BiJ 4 - . Normally, a clean-up is necessary. The recommended procedure is two- or multi-stage chromatography on adsorbing layers of silica gel or aluminium oxide. Thus, numerous substances can be identified and quantified at levels as low as 5 microgram. In some cases, it will be useful to supplement the method by fluorescent spectra of higher orders. (orig.) [de

  13. An effective method of UV-oxidation of dissolved organic carbon in natural waters for radiocarbon analysis by accelerator mass spectrometry

    Science.gov (United States)

    Xue, Yuejun; Ge, Tiantian; Wang, Xuchen

    2015-12-01

    Radiocarbon (14C) measurement of dissolved organic carbon (DOC) is a very powerful tool to study the sources, transformation and cycling of carbon in the ocean. The technique, however, remains great challenges for complete and successful oxidation of sufficient DOC with low blanks for high precision carbon isotopic ratio analysis, largely due to the overwhelming proportion of salts and low DOC concentrations in the ocean. In this paper, we report an effective UV-Oxidation method for oxidizing DOC in natural waters for radiocarbon analysis by accelerator mass spectrometry (AMS). The UV-oxidation system and method show 95%±4% oxidation efficiency and high reproducibility for DOC in both river and seawater samples. The blanks associated with the method was also low (about 3 µg C) that is critical for 14C analysis. As a great advantage of the method, multiple water samples can be oxidized at the same time so it reduces the sample processing time substantially compared with other UV-oxidation method currently being used in other laboratories. We have used the system and method for 14C studies of DOC in rivers, estuaries, and oceanic environments and have received promise results.

  14. Effect of flavin compounds on uranium(VI) reduction- kinetic study using electrochemical methods with UV-vis spectroscopy

    International Nuclear Information System (INIS)

    Yamasaki, Shinya; Tanaka, Kazuya; Kozai, Naofumi; Ohnuki, Toshihiko

    2017-01-01

    The reduction of uranium hexavalent (U(VI)) to tetravalent (U(IV)) is an important reaction because of the change in its mobility in the natural environment. Although the flavin mononucleotide (FMN) has acted as an electron shuttle for the U(VI) reduction in vivo system, which is called an electron mediator, only the rate constant for the electron transfer from FMN to U(VI) has been determined. This study examined the rate constant for the U(VI) reduction process by three flavin analogues (riboflavin, flavin mononucleotide, flavin adenine dinucleotide) to elucidate their substituent group effect on the U(VI) reduction rate by electrochemical methods. The formation of the U(IV) was monitored by UV-vis spectrometry at 660 nm during the constant potential electrolysis of the U(VI) solution in the presence of the mediator. The cyclic voltammograms indicated that the three flavin analogues behaved as electron mediator to reduce U(VI). The logarithmic rate constant for the U(VI) reduction was related to the standard redox potential of the mediators. This linear relationship indicated that the redox-active group of the mediator and the substituent group of the mediator dominate capability of the U(VI) reduction and its rate, respectively. The apparent reduction potential of U(VI) increased about 0.2 V in the presence of the mediators, which strongly suggests that the biological electron mediator makes the U(VI) reduction possible even under more oxidative conditions. - Highlights: • The rate constant for the U(VI) reduction by flavin analogues was determined. • The flavins showed a mediator effect on the U(VI) reduction. • The logarithmic rate constants for the U(VI) reduction was proportional to redox potential of the mediator. • The presence of the mediator increased about 0.2 V apparent redox potential of U(VI) to U(IV).

  15. Simultaneous determination of the brand new two-drug combination for the treatment of hepatitis C: Sofosbuvir/ledipasvir using smart spectrophotometric methods manipulating ratio spectra

    Science.gov (United States)

    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.

  16. Mean centering of ratio spectra and successive derivative ratio spectrophotometric methods for determination of isopropamide iodide, trifluoperazine hydrochloride and trifluoperazine oxidative degradate

    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.

  17. Development and validation of different methods manipulating zero order and first order spectra for determination of the partially overlapped mixture benazepril and amlodipine: A comparative study

    Science.gov (United States)

    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.

  18. Discovery of new natural products by application of X-hitting, a novel algorithm for automated comparison of full UV-spectra, combined with structural determination by NMR spectroscophy

    DEFF Research Database (Denmark)

    Larsen, Thomas Ostenfeld; Petersen, Bent O.; Duus, Jens Øllgaard

    2005-01-01

    X-hitting, a newly developed algorithm for automated comparison of UV data, has been used for the tracking of two novel spiro-quinazoline metabolites, lapatins A (1)andB(2), in a screening study targeting quinazolines. The structures of 1 and 2 were elucidated by analysis of spectroscopic data...

  19. Application of UV-Vis spectrophotometric and chemiluminescent methods for the evaluation of the antioxidant action of curcumin

    Czech Academy of Sciences Publication Activity Database

    Stanchev, Stancho; Pencheva, I.; Konstantinov, S.; Obreshkova, D.; Hadjimitova, V.

    2012-01-01

    Roč. 77, č. 8 (2012), s. 1063-1069 ISSN 0352-5139 Institutional research plan: CEZ:AV0Z40550506 Keywords : curcumin * antioxidant * UV-Vis spectrophotometry * DNA complexation * chemiluminescence Subject RIV: CC - Organic Chemistry Impact factor: 0.912, year: 2012

  20. 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

  1. Qualitative and quantitative determination of yohimbine in authentic yohimbe bark and in commercial aphrodisiacs by HPLC-UV-API/ MS methods.

    Science.gov (United States)

    Zanolari, Boris; Ndjoko, Karine; Ioset, Jean-Robert; Marston, Andrew; Hostettmann, Kurt

    2003-01-01

    The development and validation of a rapid qualitative and quantitative method based on an HPLC-UV-MS technique with atmospheric pressure chemical ionisation and electrospray ionisation for the analysis of yohimbine in a number of commercial aphrodisiac products is reported. HPLC with multiple-stage mass spectrometry experiments allowed the identification of the target compound and increased the selectivity of complex analyses such as those involved with multi-botanical preparations. The precision and the robustness of the method were improved by the use of two internal standards: codeine for UV detection and deuterium-labelled yohimbine for MS detection. Twenty commercial aphrodisiac preparations were analysed and the amount of yohimbine measured and expressed as the maximal dose per day suggested on product labels ranged from 1.32 to 23.16 mg.

  2. Highly Sensitive Detection of UV Radiation Using a Uranium Coordination Polymer.

    Science.gov (United States)

    Liu, Wei; Dai, Xing; Xie, Jian; Silver, Mark A; Zhang, Duo; Wang, Yanlong; Cai, Yawen; Diwu, Juan; Wang, Jian; Zhou, Ruhong; Chai, Zhifang; Wang, Shuao

    2018-02-07

    The accurate detection of UV radiation is required in a wide range of chemical industries and environmental or biological related applications. Conventional methods taking advantage of semiconductor photodetectors suffer from several drawbacks such as sophisticated synthesis and manufacturing procedure, not being able to measure the accumulated UV dosage as well as high defect density in the material. Searching for new strategies or materials serving as precise UV dosage sensor with extremely low detection limit is still highly desirable. In this work, a radiation resistant uranium coordination polymer [UO 2 (L)(DMF)] (L = 5-nitroisophthalic acid, DMF = N,N-dimethylformamide, denoted as compound 1) was successfully synthesized through mild solvothermal method and investigated as a unique UV probe with the detection limit of 2.4 × 10 -7 J. On the basis of the UV dosage dependent luminescence spectra, EPR analysis, single crystal structure investigation, and the DFT calculation, the UV-induced radical quenching mechanism was confirmed. Importantly, the generated radicals are of significant stability which offers the opportunity for measuring the accumulated UV radiation dosage. Furthermore, the powder material of compound 1 was further upgraded into membrane material without loss in luminescence intensity to investigate the real application potentials. To the best of our knowledge, compound 1 represents the most sensitive coordination polymer based UV dosage probe reported to date.

  3. Benchmark of the non-parametric Bayesian deconvolution method implemented in the SINBAD code for X/γ rays spectra processing

    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.

  4. Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

    Science.gov (United States)

    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

  5. Analytical Methods to Distinguish the Positive and Negative Spectra of Mineral and Environmental Elements Using Deep Ablation Laser-Induced Breakdown Spectroscopy (LIBS).

    Science.gov (United States)

    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.

  6. Molecular structure and vibrational spectra of MHal3 (M = Sc, Y, La, Lu; Hal = F, Cl, Br, I): ab initio calculations by the CISD+Q method

    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

  7. A generalized modal shock spectra method for spacecraft loads analysis. [internal loads in a spacecraft structure subjected to a dynamic launch environment

    Science.gov (United States)

    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.

  8. A new signal restoration method based on deconvolution of the Point Spread Function (PSF) for the Flat-Field Holographic Concave Grating UV spectrometer system

    Science.gov (United States)

    Dai, Honglin; Luo, Yongdao

    2013-12-01

    In recent years, with the development of the Flat-Field Holographic Concave Grating, they are adopted by all kinds of UV spectrometers. By means of single optical surface, the Flat-Field Holographic Concave Grating can implement dispersion and imaging that make the UV spectrometer system design quite compact. However, the calibration of the Flat-Field Holographic Concave Grating is very difficult. Various factors make its imaging quality difficult to be guaranteed. So we have to process the spectrum signal with signal restoration before using it. Guiding by the theory of signals and systems, and after a series of experiments, we found that our UV spectrometer system is a Linear Space- Variant System. It means that we have to measure PSF of every pixel of the system which contains thousands of pixels. Obviously, that's a large amount of calculation .For dealing with this problem, we proposes a novel signal restoration method. This method divides the system into several Linear Space-Invariant subsystems and then makes signal restoration with PSFs. Our experiments turn out that this method is effective and inexpensive.

  9. Methods for determining fast neutron spectra using threshold detectors; Les methodes de determination des spectres de neutrons rapides a l'aide de detecteurs a seuil

    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

  10. Two-trace two-dimensional (2T2D) correlation spectroscopy - A method for extracting useful information from a pair of spectra

    Science.gov (United States)

    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.

  11. Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

    Science.gov (United States)

    Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

    2017-09-01

    FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

  12. An intercomparison of methods for solving the stochastic collection equation with a focus on cloud radar Doppler spectra in drizzling stratocumulus

    Science.gov (United States)

    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.

  13. Attenuated total reflection UV spectroscopy for simultaneous analysis of alkali, sulphide and dissolved lignin in pulping liquors

    International Nuclear Information System (INIS)

    Chai, X.S.; Zhu, J.Y.; Luo, Q.; Li, J.

    2003-01-01

    This study experimentally demonstrated attenuated total reflection (ATR) ultraviolet (UV) spectroscopy for rapid and simultaneous determination of the concentrations of hydroxide, sulphide and dissolved lignin in kraft pulping liquors. A multivariate partial least squares fitting procedure (using commercially available software) was employed to obtain the species concentrations from the measured absorption spectra of the pulping liquors. Good agreements between ATR-UV measured species concentrations and those obtained by reference methods (titration for hydroxide and sulphide and conventional UV absorption for dissolved lignin) were achieved. (author)

  14. An accurate method for computer-generating tungsten anode x-ray spectra from 30 to 140 kV.

    Science.gov (United States)

    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

  15. In situ deposition of graphene nanosheets on wood surface by one-pot hydrothermal method for enhanced UV-resistant ability

    International Nuclear Information System (INIS)

    Wan, Caichao; Jiao, Yue; Li, Jian

    2015-01-01

    Graphical abstract: - Highlights: • The graphene/wood nanocomposites were fabricated via a mild fast one-pot hydrothermal method. • Graphene nanosheets were in situ deposited on the surface of the wood matrix. • The incorporation of graphene nanosheets results in the improvement in the thermal stability of the graphene/wood. • The graphene/wood exhibits superior UV resistance performance. - Abstract: Graphene nanosheets were successfully in situ deposited on the surface of the wood matrix via a mild fast one-pot hydrothermal method, and the resulting hybrid graphene/wood (GW) were characterized by scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Raman spectroscopy, and thermogravimetric analysis (TGA). According to the results, the wood matrix was evenly coated by dense uninterrupted multilayer graphene membrane structure, which was formed by layer-by-layer self-assembly of graphene nanosheets. Meanwhile, the graphene coating also induced significant improvement in the thermal stability of GW in comparison with that of the original wood (OW). Accelerated weathering tests were employed to measure and determine the UV-resistant ability of OW and GW. After about six hundred hours of experiments, the surface color change of GW was much less than that of OW; besides, the Fourier transform infrared spectroscopy (FTIR) analysis also proved the less significant changes in surface chemical compositions of GW. The results both indicated that the graphene coating effectively protected wood surface from UV damage. Therefore, this class of GW composite might be expected to be served as high-performance wooden building material for outdoor or some particular harsh environments like strong UV radiation regions use

  16. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

    Science.gov (United States)

    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.

  17. Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

    Science.gov (United States)

    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.

  18. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

    Science.gov (United States)

    Saravanan, S; Balachandran, V

    2014-09-15

    This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. An efficient visible and UV-light-activated B-N-codoped TiO{sub 2} photocatalytic film for solar depollution prepared via a green method

    Energy Technology Data Exchange (ETDEWEB)

    Xu Qingchi; Zhang Yan; He Ziming [Nanyang Technological University, School of Chemical and Biomedical Engineering (Singapore); Loo, Say Chye Joachim, E-mail: joachimloo@ntu.edu.sg [Nanyang Technological University, School of Materials Science and Engineering (Singapore); Tan, Timothy Thatt Yang, E-mail: tytan@ntu.edu.sg [Nanyang Technological University, School of Chemical and Biomedical Engineering (Singapore)

    2012-08-15

    This work reports an efficient visible and UV-light-activated boron and nitrogen codoped TiO{sub 2} porous film prepared via a 'green' and direct coating approach. Such photocatalyst is highly promising for solar depollution application due to its efficient photocatalytic activities in both visible and UV spectrum. The preparation method avoids the use of organic solvents, which are usually more expensive and hazardous compared with water. Using stearic acid as the model organic pollutant, the visible-light photocatalytic activity of optimized porous B-N-codoped TiO{sub 2} film (p-3B-N-TiO{sub 2}) is 3 times higher than that of porous N-doped TiO{sub 2} (p-N-TiO{sub 2}) film, while its UV photocatalytic activity is almost double that of p-N-TiO{sub 2} film and comparable to that of porous TiO{sub 2}. The enhancement in photocatalytic activity is attributed to higher surface area due to the porous structure, improved visible-light absorption attributed to interstitially substituted boron atoms, and coexistence of boron and nitrogen dopants which may reduce Ti{sup 3+} recombination centers.

  20. An efficient visible and UV-light-activated B–N-codoped TiO2 photocatalytic film for solar depollution prepared via a green method

    International Nuclear Information System (INIS)

    Xu Qingchi; Zhang Yan; He Ziming; Loo, Say Chye Joachim; Tan, Timothy Thatt Yang

    2012-01-01

    This work reports an efficient visible and UV-light-activated boron and nitrogen codoped TiO 2 porous film prepared via a “green” and direct coating approach. Such photocatalyst is highly promising for solar depollution application due to its efficient photocatalytic activities in both visible and UV spectrum. The preparation method avoids the use of organic solvents, which are usually more expensive and hazardous compared with water. Using stearic acid as the model organic pollutant, the visible-light photocatalytic activity of optimized porous B–N-codoped TiO 2 film (p-3B–N–TiO 2 ) is 3 times higher than that of porous N-doped TiO 2 (p-N–TiO 2 ) film, while its UV photocatalytic activity is almost double that of p-N–TiO 2 film and comparable to that of porous TiO 2 . The enhancement in photocatalytic activity is attributed to higher surface area due to the porous structure, improved visible-light absorption attributed to interstitially substituted boron atoms, and coexistence of boron and nitrogen dopants which may reduce Ti 3+ recombination centers.

  1. Systematic mutagenesis method for enhanced production of bacitracin by Bacillus licheniformis mutant strain UV-MN-HN-6

    Directory of Open Access Journals (Sweden)

    Muhammad Nauman Aftab

    2012-03-01

    Full Text Available The purpose of the current study was intended to obtain the enhanced production of bacitracin by Bacillus licheniformis through random mutagenesis and optimization of various parameters. Several isolates of Bacillus licheniformis were isolated from local habitat and isolate designated as GP-35 produced maximum bacitracin production (14±0.72 IU ml-1. Bacitracin production of Bacillus licheniformis GP-35 was increased to 23±0.69 IU ml-1 after treatment with ultraviolet (UV radiations. Similarly, treatment of vegetative cells of GP-35 with chemicals like N-methyl N'-nitro N-nitroso guanidine (MNNG and Nitrous acid (HNO2 increased the bacitracin production to a level of 31±1.35 IU ml-1 and 27±0.89 IU ml-1 respectively. Treatment of isolate GP-35 with combined effect of UV and chemical treatment yield significantly higher titers of bacitracin with maximum bacitracin production of 41.6±0.92 IU ml-1. Production of bacitracin was further enhanced (59.1±1.35 IU ml-1 by optimization of different parameters like phosphate sources, organic acids as well as temperature and pH. An increase of 4.22 fold in the production of bacitracin after mutagenesis and optimization of various parameters was achieved in comparison to wild type. Mutant strain was highly stable and produced consistent yield of bacitracin even after 15 generations. On the basis of kinetic variables, notably Yp/s (IU/g substrate, Yp/x (IU/g cells, Yx/s (g/g, Yp/s, mutant strain B. licheniformis UV-MN-HN-6 was found to be a hyperproducer of bacitracin.

  2. UV and visible activation of Cr(III)-doped TiO2 catalyst prepared by a microwave-assisted sol-gel method during MCPA degradation.

    Science.gov (United States)

    Mendiola-Alvarez, S Y; Guzmán-Mar, J L; Turnes-Palomino, G; Maya-Alejandro, F; Hernández-Ramírez, A; Hinojosa-Reyes, L

    2017-05-01

    Photocatalytic degradation of 4-chloro-2-methylphenoxyacetic acid (MCPA) in aqueous solution using Cr(III)-doped TiO 2 under UV and visible light was investigated. The semiconductor material was synthesized by a microwave-assisted sol-gel method with Cr(III) doping contents of 0.02, 0.04, and 0.06 wt%. The catalyst was characterized using X-ray powder diffraction (XRD), scanning electron microscopy (SEM), nitrogen physisorption, UV-Vis diffuse reflectance spectroscopy (DRS), and atomic absorption spectroscopy (AAS). The photocatalytic activity for the photodegradation of MCPA was followed by reversed-phase high-performance liquid chromatography (HPLC) and total organic carbon (TOC) analysis. The intermediates formed during degradation were identified using gas chromatography-mass spectrometry (GC-MS). Chloride ion evolution was measured by ion chromatography. Characterization results showed that Cr(III)-doped TiO 2 materials possessed a small crystalline size, high surface area, and mesoporous structure. UV-Vis DRS showed enhanced absorption in the visible region as a function of the Cr(III) concentration. The Cr(III)-doped TiO 2 catalyst with 0.04 wt% of Cr(III) was more active than bare TiO 2 for the degradation of MCPA under both UV and visible light. The intermediates identified during MCPA degradation were 4-chloro-2-methylphenol (CMP), 2-(4-hydroxy-2-methylphenoxy) acetic acid (HMPA), and 2-hydroxybuta-1,3-diene-1,4-diyl-bis (oxy)dimethanol (HBDM); the formation of these intermediates depended on the radiation source.

  3. Technique of radiation polymerization in fine art conservation: a potentially new method of restoration and preservation. [Uv and electron beams

    Energy Technology Data Exchange (ETDEWEB)

    Garnett, J.L. (Univ. of New South Wales, Kensington, Australia); Major, G.

    1982-01-01

    The technique of using radiation polymerization for the restoration and preservation of art treasures is considered. The processes discussed include both radiation grafting and rapid cure procedures, particularly reactions initiated by uv and eb. Representative examples where the technique has already been used are treated including typical applications with paintings, tapestries, leather and archival repair. The structure of the monomers and oligomers used in both grafting and rapid cure systems is outlined. The experimental conditions where grafting may occur during radiation rapid cure processing are discussed. Possible future developments of the technique are outlined. 1 figure, 8 tables.

  4. Development and validation of bioanalytical UHPLC-UV method for simultaneous analysis of unchanged fenofibrate and its metabolite fenofibric acid in rat plasma: Application to pharmacokinetics

    Directory of Open Access Journals (Sweden)

    Rayan G. Alamri

    2017-01-01

    Full Text Available A simple, precise, selective and fast ultra-high performance liquid chromatography (UHPLC-UV method has been developed and validated for the simultaneous determination of a lipid regulating agent fenofibrate and its metabolite fenofibric acid in rat plasma. The chromatographic separation was carried out on a reversed-phase Acquity® BEH C18 column using methanol–water (65:35, v/v as the mobile phase. The isocratic flow was 0.3 ml/min with rapid run time of 2.5 min and UV detection was at 284 nm. The method was validated over a concentration range of 100–10000 ng/ml (r2 ⩾ 0.9993. The selectivity, specificity, recovery, accuracy and precision were validated for determination of fenofibrate/fenofibric acid in rat plasma. The lower limits of detection and quantitation of the method were 30 and 90 ng/ml for fenofibrate and 40 and 100 ng/ml for fenofibric acid, respectively. The within and between-day coefficients of variation were less than 5%. The validated method has been successfully applied to measure the plasma concentrations in pharmacokinetics study of fenofibrate in an animal model to illustrate the scope and application of the method.

  5. Effects of the application of different window functions and projection methods on processing of 1H J-resolved nuclear magnetic resonance spectra for metabolomics

    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

  6. Traceability of Boletaceae mushrooms using data fusion of UV-visible and FTIR combined with chemometrics methods.

    Science.gov (United States)

    Yao, Sen; Li, Tao; Liu, HongGao; Li, JieQing; Wang, YuanZhong

    2018-04-01

    Boletaceae mushrooms are wild-grown edible mushrooms that have high nutrition, delicious flavor and large economic value distributing in Yunnan Province, China. Traceability is important for the authentication and quality assessment of Boletaceae mushrooms. In this study, UV-visible and Fourier transform infrared (FTIR) spectroscopies were applied for traceability of 247 Boletaceae mushroom samples in combination with chemometrics. Compared with a single spectroscopy technique, data fusion strategy can obviously improve the classification performance in partial least square discriminant analysis (PLS-DA) and grid-search support vector machine (GS-SVM) models, for both species and geographical origin traceability. In addition, PLS-DA and GS-SVM models can provide 100.00% accuracy for species traceability and have reliable evaluation parameters. For geographical origin traceability, the accuracy of prediction in the PLS-DA model by data fusion was just 64.63%, but the GS-SVM model based on data fusion was 100.00%. The results demonstrated that the data fusion strategy of UV-visible and FTIR combined with GS-SVM could provide a higher synergic effect for traceability of Boletaceae mushrooms and have a good generalization ability for the comprehensive quality control and evaluation of similar foods. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  7. Simultaneous determination of some antiprotozoal drugs in different combined dosage forms by mean centering of ratio spectra and multivariate calibration with model updating methods

    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

  8. Biological Action Spectra (invited paper)

    Energy Technology Data Exchange (ETDEWEB)

    Gruijl, F.R. de

    2000-07-01

    Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

  9. EVALUATING THE ACCUMULATION TREND OF L-DOPA IN DARK-GERMINATED SEEDS AND SUSPENSION CULTURES OF Phaseolus vulgaris L. BY AN EFFICIENT UV-SPECTROPHOTOMETRIC METHOD

    Directory of Open Access Journals (Sweden)

    Samira Rahmani-Nezhad

    Full Text Available Seed germination and plant cell cultures provide an alternative mean for producing secondary metabolites. The present study is an attempt to evaluate the effect of seed dark germination and some elicitors and precursors on the production of L-DOPA in Phaseolus vulgaris L. Callus cultured on Murashige and Skoog medium supplemented with various concentrations of different plant growth regulators. L-DOPA produced was quantified by UV-spectrophotometric method. In this study, a user-friendly, quick, and economical UV-spectrophotometric method was described to determine L-DOPA content in extracts from 33 biotypes of Phaseolus vulgaris L. The method is based on the nitrosation of L-DOPA to form a yellow solution and then formation of a red solution by adding base which is measurable at 470 nm. According to our statistical studies, this method showed high efficiency and selectivity for quantitative determination of L-DOPA in herbal extracts from dried plant seeds, dark-germinated seeds and callus cultures. L-DOPA content in dark-germinated seeds and suspension cultures increased significantly to approximately several-fold compared to the control. The implication from this study is that elicitor treatment and precursor feeding of Phaseolus vulgaris L. can significantly improve the parkinson’s relevant L-DOPA content.

  10. Validation of a high-performance liquid chromatographic method with UV detection for the determination of ethopabate residues in poultry liver.

    Science.gov (United States)

    Granja, Rodrigo H M M; Niño, Alfredo M Montes; Zucchetti, Roberto A M; Niño, Rosario E Montes; Salerno, Alessandro G

    2008-01-01

    Ethopabate is frequently used in the prophylaxis and treatment of coccidiosis in poultry. Residues of this drug in food present a potential risk to consumers. A simple, rapid, and sensitive column high-performance liquid chromatographic (HPLC) method with UV detection for determination of ethopabate in poultry liver is presented. The drug is extracted with acetonitrile. After evaporation, the residue is dissolved with an acetone-hexane mixture and cleaned up by solid-phase extraction using Florisil columns. The analyte is then eluted with methanol. LC analysis is carried out on a C18 5 microm Gemini column, 15 cm x 4.6 mm. Ethopabate is quantified by means of UV detection at 270 nm. Parameters such as decision limit, detection capability, precision, recovery, ruggedness, and measurement uncertainty were calculated according to method validation guidelines provided in 2002/657/EC and ISO/IEC 17025:2005. Decision limit and detection capability were determined to be 2 and 3 microg/kg, respectively. Average recoveries from poultry samples fortified with 10, 15, and 20 microg/kg levels of ethopabate were 100-105%. A complete statistical analysis was performed on the results obtained, including an estimation of the method uncertainty. The method is to be implemented into Brazil's residue monitoring and control program for ethopabate.

  11. A simple and sensitive HPLC method for analysis of imipramine in human plasma with UV detection and liquid-liquid extraction: Application in bioequivalence studies.

    Science.gov (United States)

    Rezazadeh, Mahboubeh; Emami, Jaber

    2016-01-01

    High-performance liquid chromatography (HPLC) methods employing ultraviolet (UV) detector are not sufficiently sensitive to measure the low plasma concentrations following single oral dose of imipramine. Therefore, in the present study a simple, rapid and yet sensitive HPLC method with UV detection was developed and validated for quantitation of imipramine in human plasma samples. An efficient liquid-liquid extraction (LLE) of imipramine from plasma with the mixture of hexane/isoamyl alcohol (98:2) and back extraction of the drug in acidic medium concomitant with evaporation of organic phase allowed the use of UV detector to conveniently measure plasma levels of this compound as low level as 3 ng/ml. Separation was achieved on a μ-Bondapak C18 HPLC column using sodium hydrogen phosphate solution (0.01 M)/acetonitrile (60/40 v/v) at pH 3.5 ± 0.1 at 1.5 ml/min. Trimipramine was used as the internal standard for analysis of plasma samples. The retention times for imipramine and trimipramine were 4.3 and 5.2 min, respectively. Calibration curve was linear in the range of 3-40 ng/ml using human plasma with the average extraction recovery of 85 ± 5%. Imipramine was found to be stable in plasma samples with no evidence of degradation during three freeze-thaw cycles and three months storage at -70°C. The current validated method was finally applied in bioequivalence studies of two different imipramine products according to a standard two-way crossover design with a two weeks washout period.

  12. Validation of an HPLC-UV method for the determination of ceftriaxone sodium residues on stainless steel surface of pharmaceutical manufacturing equipments.

    Science.gov (United States)

    Akl, Magda A; Ahmed, Mona A; Ramadan, Ahmed

    2011-05-15

    In pharmaceutical industry, an important step consists in the removal of possible drug residues from the involved equipments and areas. The cleaning procedures must be validated and methods to determine trace amounts of drugs have, therefore, to be considered with special attention. An HPLC-UV method for the determination of ceftriaxone sodium residues on stainless steel surface was developed and validated in order to control a cleaning procedure. Cotton swabs, moistened with extraction solution (50% water and 50% mobile phase), were used to remove any residues of drugs from stainless steel surfaces, and give recoveries of 91.12, 93.8 and 98.7% for three concentration levels. The precision of the results, reported as the relative standard deviation (RSD), were below 1.5%. The method was validated over a concentration range of 1.15-6.92 μg ml(-1). Low quantities of drug residues were determined by HPLC-UV using a Hypersil ODS 5 μm (250×4.6 mm) at 50 °C with an acetonitrile:water:pH 7:pH 5 (39-55-5.5-0.5) mobile phase at flow rate of 1.5 ml min(-1), an injection volume of 20 μl and were detected at 254 nm. A simple, selective and sensitive HPLC-UV assay for the determination of ceftriaxone sodium residues on stainless steel surfaces was developed, validated and applied. Copyright © 2011 Elsevier B.V. All rights reserved.

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

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  14. Rapid screening method to study the reactivity of UV filter substances towards skin proteins by high-performance thin-layer chromatography.

    Science.gov (United States)

    Stiefel, C; Schwack, W

    2013-12-01

    Most UV filters used in sunscreens and other cosmetic products contain carbonyl groups, which generally are able to react with peptides or free amino acids of the human skin. To estimate their reactivity, we studied different prominent UV filter substances, octocrylene, ethylhexyl salicylate, 4-t-butyl-4'-methoxydibenzoylmethane, ethylhexyl methoxycinnamate, benzophenone-3, hydroxymethylbenzoyl sulphonic acid, octyldimethyl p-aminobenzoic acid, 3-benzylidene camphor, 4-methylbenzylidene camphor, diethylhexyl butamido triazone and ethylhexyl triazone. A simple screening method using an amino HPTLC plate as protein model was established. The influence of different reaction conditions like heating and irradiation was determined. The ketones BP-3, HMBS and BM-DBM revealed the highest binding rates after both irradiation and heating. After 1 h of irradiation, 82%, 28% and 96%, respectively, were bonded to the amino phase, while heating resulted in values of 52%, 36% and 16%. For BP-3 and HMBS, even storage in the dark at room temperature resulted in a low binding. Contrarily, for the two camphor derivatives 3-BC and 4-MBC, only irradiation led to a slightly turnover. UV filters with ester groups also showed a different behaviour depending on their main skeleton. While OCR especially reacted under heating with the amino phase, resulting in 36% of bound species after one hour, UV irradiation particularly encouraged a reaction of the other esters. After 1 h irradiation, 15% of EHMC, 38% of EHS and 48% of OD-PABA were bonded to the amino groups of the HPTLC plate, whereas the reactivity of the two triazones, EHT and DEBT, was comparatively low. Especially the UV filters BP-3, BM-DBM, HMBS, EHMC or OCR, which are commonly known to cause contact dermatitis, showed a high tendency to form adducts with the amino layer. Thus, the amino plate seems to be a proper tool to screen for skin sensitizers. © 2013 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

  15. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

    Science.gov (United States)

    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).

  16. Miniaturized and green method for determination of chemical oxygen demand using UV-induced oxidation with hydrogen peroxide and single drop microextraction

    International Nuclear Information System (INIS)

    Akhoundzadeh, Jeyran; Chamsaz, Mahmoud; Costas, Marta; Lavilla, Isela; Bendicho, Carlos

    2013-01-01

    We report on a green method for the determination of low levels of chemical oxygen demand. It is based on the combination of (a) UV-induced oxidation with hydrogen peroxide, (b) headspace single-drop microextraction with in-drop precipitation, and (c) micro-turbidimetry. The generation of CO 2 after photolytic oxidation followed by its sequestration onto a microdrop of barium hydroxide gives rise to a precipitate of barium carbonate which is quantified by turbidimetry. UV-light induced oxidation was studied in the absence and presence of H 2 O 2 , ultrasound, and ferrous ion. Determinations of chemical oxygen demand were performed using potassium hydrogen phthalate as a model compound. The optimized method gives a calibration curve that is linear between 3.4 and 20 mg L −1 oxygen. The detection limit was 1.2 mg L −1 of oxygen, and the repeatability (as relative standard deviation) was around 5 %. The method was successfully applied to the determination of chemical oxygen demand in different natural waters and a synthetic wastewater. (author)

  17. Assessment of four methods to estimate surface UV radiation using satellite data, by comparison with ground measurements from four stations in Europe

    Science.gov (United States)

    Arola, Antti; Kalliskota, S.; den Outer, P. N.; Edvardsen, K.; Hansen, G.; Koskela, T.; Martin, T. J.; Matthijsen, J.; Meerkoetter, R.; Peeters, P.; Seckmeyer, G.; Simon, P. C.; Slaper, H.; Taalas, P.; Verdebout, J.

    2002-08-01

    Four different satellite-UV mapping methods are assessed by comparing them against ground-based measurements. The study includes most of the variability found in geographical, meteorological and atmospheric conditions. Three of the methods did not show any significant systematic bias, except during snow cover. The mean difference (bias) in daily doses for the Rijksinstituut voor Volksgezondheid en Milieu (RIVM) and Joint Research Centre (JRC) methods was found to be less than 10% with a RMS difference of the order of 30%. The Deutsches Zentrum für Luft- und Raumfahrt (DLR) method was assessed for a few selected months, and the accuracy was similar to the RIVM and JRC methods. It was additionally used to demonstrate how spatial averaging of high-resolution cloud data improves the estimation of UV daily doses. For the Institut d'Aéronomie Spatiale de Belgique (IASB) method the differences were somewhat higher, because of their original cloud algorithm. The mean difference in daily doses for IASB was about 30% or more, depending on the station, while the RMS difference was about 60%. The cloud algorithm of IASB has been replaced recently, and as a result the accuracy of the IASB method has improved. Evidence is found that further research and development should focus on the improvement of the cloud parameterization. Estimation of daily exposures is likely to be improved if additional time-resolved cloudiness information is available for the satellite-based methods. It is also demonstrated that further development work should be carried out on the treatment of albedo of snow-covered surfaces.

  18. Spectral dependence of some UV-B and UV-C responses of Tetrahymena pyriformis irradiated with dye laser generated UV

    International Nuclear Information System (INIS)

    Calkins, John; Colley, Ed; Wheeler, John; Kentucky Univ., Lexington

    1987-01-01

    We have generated UV-B and UV-C radiations using a flashlamp driven tunable dye laser combined with frequency doubling crystals. Using this novel UV source, we have investigated lethality and its modification by growth phase, photoreactivation and caffeine in Tetrahymena pyriformis at 254 nm and from 260-315 nm in 5 nm steps. From the observed responses we have constructed action spectra for lethality, with or without caffeine (a repair inhibitor) and under conditions of photoreactivation. We have also estimated quantum efficiencies for these responses. Our observations suggest that complex changes in response occur at several wavelengths over the UV-C and UV-B regions. (author)

  19. COMPARISON OF TWO TEMPERATURE MEASUREMENT METHODS BY UPCONVERSION FLUORESCENCE SPECTRA OF ERBIUM-DOPED LEAD-FLUORIDE NANO-GLASS-CERAMICS

    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.

  20. Quantification of naphazoline nitrate by UV-spectrophoto-metry

    Directory of Open Access Journals (Sweden)

    O. I. Panasenko

    2013-12-01

    Full Text Available One of the main tasks of pharmaceutical chemistry – medical drugs study. Spectrophotometry is widely used in studying of the structure and composition (complexes, dyes, analytical reagents, etc. of various compounds. It widely used for qualitative and quantitative determination of substances (determination of elements traces in metals, alloys, technical facilities. The dependence between substance structure and its electronic spectrum is being studied by many researchers till nowadays. The aim of this work was to highlight the issues of naphazoline quantify definition techniques by the UV-spectrophotometry. According to the existing methods of quality control (MQC, naphazoline nitrate is a substance quantitatively determined by acid-base titration among a mixture of anhydrous acetic acid and acetic anhydride. Titration is carried out with a solution of 0,1 M perchloric acid (indicator - crystal violet. To check the quality of nasal drops nafazoline nitrate MQC is recommended UV-spectrophotometry: drug is dissolved in boric acid solution (20 g/l as the reference solution used solution pharmacopoeia standard sample substance nafazoline nitrate. The character of UV-spectra of the nafazoline nitrate in solvents of different polarity (water, 95% ethanol, 0,1 M NaOH, 0,1 M HCl, 5M H2SO4, was defined and studied. Standard sample of nafazoline nitrate was obtained from the State Enterprise "Scientific and Expert Pharmacopoeia Centre Ukraine". In order to study UV-spectra nafazoline nitrate spectrophotometer SPECORD 200-222U214 (Germany was used. UV-spectrum of nafazoline nitrate in water and 95% ethanol are characterized by two maxima at 270 and 280 nm. Absorption band of nafazoline nitrate in 0, 1 M sodium hydroxide has two maxima at 271 and 280 nm, and in 0, 1 M solution of hydrochloric acid and 5 M solution of sulfuric acid maxima coincide with the maxima spectrum of the drug in water, 95% ethanol. In order to avoid errors associated with

  1. A new method to discriminate secondary organic aerosols from different sources using high-resolution aerosol mass spectra

    Science.gov (United States)

    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

  2. High-throughput screening assay used in pharmacognosy: Selection, optimization and validation of methods of enzymatic inhibition by UV-visible spectrophotometry

    Directory of Open Access Journals (Sweden)

    Graciela Granados-Guzmán

    2014-02-01

    Full Text Available In research laboratories of both organic synthesis and extraction of natural products, every day a lot of products that can potentially introduce some biological activity are obtained. Therefore it is necessary to have in vitro assays, which provide reliable information for further evaluation in in vivo systems. From this point of view, in recent years has intensified the use of high-throughput screening assays. Such trials should be optimized and validated for accurate and precise results, i.e. reliable. The present review addresses the steps needed to develop and validate bioanalytical methods, emphasizing UV-Visible spectrophotometry as detection system. Particularly focuses on the selection of the method, the optimization to determine the best experimental conditions, validation, implementation of optimized and validated method to real samples, and finally maintenance and possible transfer it to a new laboratory.

  3. UV line emission of symbiotic stars

    International Nuclear Information System (INIS)

    Nussbaumer, H.

    1982-01-01

    General characteristics of emission line spectra from symbiotic stars are outlined. Data from some special line ratios in the 1000 A - 3000 A range, and others connecting the visual and the far UV lines are presented, and their application to symbiotic stars is discussed. Integrated fractional abundances for ions easily observed in the far UV are given to facilitate abundance determinations for nebular conditions. It is found that the physical conditions of the regions emitting the emission line spectra differ considerably among different symbiotic stars. (Auth.)

  4. Investigating the Influence of (Deoxy)fluorination on the Lipophilicity of Non-UV-Active Fluorinated Alkanols and Carbohydrates by a New log P Determination Method.

    Science.gov (United States)

    Linclau, Bruno; Wang, Zhong; Compain, Guillaume; Paumelle, Vincent; Fontenelle, Clement Q; Wells, Neil; Weymouth-Wilson, Alex

    2016-01-11

    Property tuning by fluorination is very effective for a number of purposes, and currently increasingly investigated for aliphatic compounds. An important application is lipophilicity (log P) modulation. However, the determination of log P is cumbersome for non-UV-active compounds. A new variation of the shake-flask log P determination method is presented, enabling the measurement of log P for fluorinated compounds with or without UV activity regardless of whether they are hydrophilic or lipophilic. No calibration curves or measurements of compound masses/aliquot volumes are required. With this method, the influence of fluorination on the lipophilicity of fluorinated aliphatic alcohols was determined, and the log P values of fluorinated carbohydrates were measured. Interesting trends and changes, for example, for the dependence on relative stereochemistry, are reported. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

  5. Evaluation of the H-point standard additions method (HPSAM) and the generalized H-point standard additions method (GHPSAM) for the UV-analysis of two-component mixtures.

    Science.gov (United States)

    Hund, E; Massart, D L; Smeyers-Verbeke, J

    1999-10-01

    The H-point standard additions method (HPSAM) and two versions of the generalized H-point standard additions method (GHPSAM) are evaluated for the UV-analysis of two-component mixtures. Synthetic mixtures of anhydrous caffeine and phenazone as well as of atovaquone and proguanil hydrochloride were used. Furthermore, the method was applied to pharmaceutical formulations that contain these compounds as active drug substances. This paper shows both the difficulties that are related to the methods and the conditions by which acceptable results can be obtained.

  6. A method for analyzing low statistics high resolution spectra from 210Pb in underground coal miners from Brazil

    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)

  7. Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters.

    Science.gov (United States)

    Altürk, Sümeyye; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Dege, Necmi

    2018-02-05

    Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic) 2 ·H 2 O]·H 2 O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the geometry optimization, harmonic vibration frequencies for the Cu(II) complex were carried out by using Density Functional Theory calculations with HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic absorption wavelengths were obtained by using TD-DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model and major contributions were determined via Swizard/Chemissian program. Additionally, the refractive index, linear optical (LO) and non-nonlinear optical (NLO) parameters of the Cu(II) complex were calculated at HSEh1PBE/6-311G(d,p) level. The experimental and computed small energy gap shows the charge transfer in the Cu(II) complex. Finally, the hyperconjugative interactions and intramolecular charge transfer (ICT) were studied by performing of natural bond orbital (NBO) analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Colour print workflow and methods for multilayering of colour and decorative inks using UV inkjet for fine art printing

    Science.gov (United States)

    Parraman, Carinna

    2012-01-01

    In order to increase density of colour and improve ink coverage when printing onto a range of non standard substrates, this paper will present research into multi-layering of colour and the appearance of colour at 'n' levels of ink coverage. Returning to our original investigation of artist's requirements when making inkjet prints, these observations are based on empirical approaches that address the need to present physical data that is more useful and meaningful to the designer. The study has used multi-pass printed colour charts to measure colour and to provide users with an understanding at a soft-preview level to demonstrate the appearance of printed colour on different substrates. Test results relating to the appearance of print on different surfaces, and a series of case studies will be presented using recent research into the capabilities of UV printing technology, which has widened the opportunities for the designer to print onto non-standard materials. It will also present a study into layering of greys and gloss in order to improve the appearance of printed images onto metal.

  9. The polarization modulation and fabrication method of two dimensional silica photonic crystals based on UV nanoimprint lithography and hot imprint.

    Science.gov (United States)

    Guo, Shuai; Niu, Chunhui; Liang, Liang; Chai, Ke; Jia, Yaqing; Zhao, Fangyin; Li, Ya; Zou, Bingsuo; Liu, Ruibin

    2016-10-04

    Based on a silica sol-gel technique, highly-structurally ordered silica photonic structures were fabricated by UV lithography and hot manual nanoimprint efforts, which makes large-scale fabrication of silica photonic crystals easy and results in low-cost. These photonic structures show perfect periodicity, smooth and flat surfaces and consistent aspect ratios, which are checked by scanning electron microscopy (SEM) and atomic force microscopy (AFM). In addition, glass substrates with imprinted photonic nanostructures show good diffraction performance in both transmission and reflection mode. Furthermore, the reflection efficiency can be enhanced by 5 nm Au nanoparticle coating, which does not affect the original imprint structure. Also the refractive index and dielectric constant of the imprinted silica is close to that of the dielectric layer in nanodevices. In addition, the polarization characteristics of the reflected light can be modulated by stripe nanostructures through changing the incident light angle. The experimental findings match with theoretical results, making silica photonic nanostructures functional integration layers in many optical or optoelectronic devices, such as LED and microlasers to enhance the optical performance and modulate polarization properties in an economical and large-scale way.

  10. Modeling UV Radiation Feedback from Massive Stars. I. Implementation of Adaptive Ray-tracing Method and Tests

    Science.gov (United States)

    Kim, Jeong-Gyu; Kim, Woong-Tae; Ostriker, Eve C.; Skinner, M. Aaron

    2017-12-01

    We present an implementation of an adaptive ray-tracing (ART) module in the Athena hydrodynamics code that accurately and efficiently handles the radiative transfer involving multiple point sources on a three-dimensional Cartesian grid. We adopt a recently proposed parallel algorithm that uses nonblocking, asynchronous MPI communications to accelerate transport of rays across the computational domain. We validate our implementation through several standard test problems, including the propagation of radiation in vacuum and the expansions of various types of H II regions. Additionally, scaling tests show that the cost of a full ray trace per source remains comparable to that of the hydrodynamics update on up to ∼ {10}3 processors. To demonstrate application of our ART implementation, we perform a simulation of star cluster formation in a marginally bound, turbulent cloud, finding that its star formation efficiency is 12% when both radiation pressure forces and photoionization by UV radiation are treated. We directly compare the radiation forces computed from the ART scheme with those from the M 1 closure relation. Although the ART and M 1 schemes yield similar results on large scales, the latter is unable to resolve the radiation field accurately near individual point sources.

  11. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    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.

  12. The UV Survey Mission Concept, CETUS

    Science.gov (United States)

    Heap, Sara; and the CETUS Team

    2018-01-01

    In March 2017, NASA selected CETUS for study of a Probe-class mission concept. W. Danchi is the CETUS PI, and S. Heap is the Science PI. CETUS is primarily a UV survey telescope to complement survey telescopes of the 2020’s including E-ROSITA, Subaru Hyper Suprime Cam and Prime-Focus Spectrograph, WFIRST, and the Square Kilometer Array. CETUS comprises a 1.5-m wide-field telescope and three science instruments: a wide-field (1045” on a side) far-UV and near-UV camera; a similarly wide-field near-UV multi-object spectrograph utilizing a next-generation micro-shutter array; and a single-object spectrograph with options of spectral region (far-UV or near-UV) and spectral resolving power (2,000 or 40,000). The survey instruments will operate simultaneously thereby producing wide-field images in the near-UV and far-UV and a spectrogram containing near-UV spectra of up to 100 sources free of spectral overlap and astronomical background. ln concert with other survey telescopes, CETUS will focus on understanding galaxy evolution at cosmic noon (z~1-2).

  13. A new method to discriminate secondary organic aerosols from different sources using high-resolution aerosol mass spectra

    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 PM1 (particulate matter with an aerodynamic diameter da < 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 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

  14. Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

    Science.gov (United States)

    Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

    2016-10-11

    We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

  15. Combining Partial Least Squares and the Gradient-Boosting Method for Soil Property Retrieval Using Visible Near-Infrared Shortwave Infrared Spectra

    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.

  16. UV absorption by cerium oxide nanoparticles/epoxy composite thin films

    International Nuclear Information System (INIS)

    Dao, Ngoc Nhiem; Luu, Minh Dai; Nguyen, Quang Khuyen; Kim, Byung Sun

    2011-01-01

    Cerium oxide (CeO 2 ) nanoparticles have been used to modify properties of an epoxy matrix in order to improve the ultra-violet (UV) absorption property of epoxy thin films. The interdependence of mechanical properties, UV absorption property and the dispersed concentration of CeO 2 nanoparticles was investigated. Results showed that, by increasing the dispersed concentration of CeO 2 nanoparticles up to 3 wt%, tensile modulus increases while two other mechanical properties, namely tensile strength and elongation, decrease. The UV absorption peak and the absorption edges of the studied thin films were observed in the UV-Vis absorption spectra. By incorporating CeO 2 nanoparticles into the epoxy matrix, an absorption peak appears at around 318 nm in UV-Vis spectra with increasing CeO 2 concentration from 0.1 to 1.0 wt%. Scanning electron microscopy (SEM) images revealed that a good dispersion of nanoparticles in the epoxy matrix by an ultrasonic method was achieved

  17. CO-SPATIAL LONG-SLIT UV/OPTICAL SPECTRA OF TEN GALACTIC PLANETARY NEBULAE WITH HST/STIS. II. NEBULAR MODELS, CENTRAL STAR PROPERTIES, AND He+CNO SYNTHESIS

    Energy Technology Data Exchange (ETDEWEB)

    Henry, R. B. C.; Miller, T. R. [Department of Physics and Astronomy, University of Oklahoma, Norman, OK 73019 (United States); Balick, B. [Department of Astronomy, University of Washington, Seattle, WA 98195 (United States); Dufour, R. J. [Department of Space Physics and Astronomy, Rice University, Houston, TX 77251 (United States); Kwitter, K. B. [Department of Astronomy, Williams College, Williamstown, MA 01267 (United States); Shaw, R. A. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Buell, J. F. [SUNY College of Technology at Alfred, Alfred, NY 14843 (United States); Corradi, R. L. M. [Instituto de Astrofísica de Canarias, E-38200 La Laguna, Tenerife (Spain)

    2015-11-10

    The goal of the present study is twofold. First, we employ new HST/STIS spectra and photoionization modeling techniques to determine the progenitor masses of eight planetary nebulae (IC 2165, IC 3568, NGC 2440, NGC 3242, NGC 5315, NGC 5882, NGC 7662, and PB 6). Second, for the first time we are able to compare each object’s observed nebular abundances of helium, carbon, and nitrogen with abundance predictions of these same elements by a stellar model that is consistent with each object’s progenitor mass. Important results include the following: (1) the mass range of our objects’ central stars matches well with the mass distribution of other central stars of planetary nebulae and white dwarfs; (2) He/H is above solar in all of our objects, in most cases likely due to the predicted effects of first dredge-up; (3) most of our objects show negligible C enrichment, probably because their low masses preclude third dredge-up; (4) C/O versus O/H for our objects appears to be inversely correlated, which is perhaps consistent with the conclusion of theorists that the extent of atmospheric carbon enrichment from first dredge-up is sensitive to a parameter whose value increases as metallicity declines; (5) stellar model predictions of nebular C and N enrichment are consistent with observed abundances for progenitor star masses ≤1.5 M{sub ⊙}. Finally, we present the first published photoionization models of NGC 5315 and NGC 5882.

  18. Effects of Space Weathering on Reflectance Spectra of Ureilites: A Proof-of-Concept Study

    Science.gov (United States)

    Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Hibbits, C.; Klima, R.; Christoffersen, R.; Fries, M.; Decker, S.

    2017-07-01

    Space weathering and spectral studies of three ureilitic samples show that space weathering causes significant changes in UV-VIS-IR spectra and Raman spectra. Changes due to amorphization of carbon could disguise ureilitic asteroids as CC-like.

  19. UV-observations with a Brewer spectrophotometer at Hohenpeissenberg

    Science.gov (United States)

    Vandersee, Winfried; Koehler, U.

    1994-01-01

    Regular spectral UV-B measurements with a Brewer spectrophotometer have been performed at Hohenpeissenberg since 1990. Intercomparison of the Brewer instrument with other UV-B monitoring devices have shown agreement to within plus or minus 10 percent. Comparisons of UV-B spectra measured on fair weather days reveal the well known increasing influence of ozone on UV-B irradiance with decreasing wavelengths. The integral amplification factor the erythemal irradiance reaches values up to 2.8, which can be diminished by increasing turbidity. The influence of cirrus cloud on the UV-B is also shown.

  20. UV-irradiation effects on polyester nuclear track detector

    International Nuclear Information System (INIS)

    Agarwal, Chhavi; Kalsi, P.C.

    2010-01-01

    The effects of UV irradiation (λ=254 nm) on polyester nuclear track detector have been investigated employing bulk-etch technique, UV-visible spectrophotometry and infra-red spectrometry (FTIR). The activation energy values for bulk-etching were found to decrease with the UV-irradiation time indicating the scission of the polymer. Not much shift in the absorption edge due to UV irradiation was seen in the UV-visible spectra. FTIR studies also indicate the scission of the chemical bonds, thereby further validating the bulk-etch rate results.

  1. Development of the H-point standard additions method for coupled liquid-chromatography and UV-visible spectrophotometry

    Energy Technology Data Exchange (ETDEWEB)

    Campins-Falco, Pilar; Bosch-Reig, Francisco; Herraez-Hernandez, Rosa; Sevillano-Cabeza, Adela (Universidad de Valencia (Spain). Facultad de Quimica, Departamento de Quimica Analitica)

    1992-02-10

    This work establishes the fundamentals of the H-point standard additions method for liquid chromatography for the simultaneous analysis of binary mixtures with overlapped chromatographic peaks. The method was compared with the deconvolution method of peak suppression and the second derivative of elution profiles. Different mixtures of diuretics were satisfactorily resolved. (author). 21 refs.; 9 figs.; 2 tabs.

  2. Chemical and UV Mutagenesis.

    Science.gov (United States)

    Bose, Jeffrey L

    2016-01-01

    The ability to create mutations is an important step towards understanding bacterial physiology and virulence. While targeted approaches are invaluable, the ability to produce genome-wide random mutations can lead to crucial discoveries. Transposon mutagenesis is a useful approach, but many interesting mutations can be missed by these insertions that interrupt coding and noncoding sequences due to the integration of an entire transposon. Chemical mutagenesis and UV-based random mutagenesis are alternate approaches to isolate mutations of interest with the potential of only single nucleotide changes. Once a standard method, difficulty in identifying mutation sites had decreased the popularity of this technique. However, thanks to the recent emergence of economical whole-genome sequencing, this approach to making mutations can once again become a viable option. Therefore, this chapter provides an overview protocol for random mutagenesis using UV light or DNA-damaging chemicals.

  3. Contribution to Casein Determination by UV Spectrophotometry

    Directory of Open Access Journals (Sweden)

    Stefanescu Raluca

    2017-12-01

    Full Text Available In the present paper, the interaction between copper ions and proteins is presented, in order to elaborate a simple and rapid spectrophotometric assay of casein in milk. Under alkaline conditions, copper ions form the biuret complex with the proteins, which can be used in protein determination. Although very specific, the biuret method is less sensitive. Using insoluble copper phosphate, casein is able to extract copper ions, with which it forms the biuret complex, while either the complex or copper ions could be determined in the ultraviolet range. Indeed, an increased absorbance of biuret complex at 215 nm was found. Nevertheless, copper ions can be determined in UV as well, their concentration being proportional to that of casein. When used tetraglycine instead casein, mass spectrometric measurements at pH higher than 11 revealed the formation of complexes with many copper ions bound to each peptide bond-containing molecule. Nevertheless, on diluting the biuret solution the complex may dissociate leading to very complex UV spectra that should be further studied.

  4. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

    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.

  5. Optimization, validation and application of UV-Vis spectrophotometric-colorimetric methods for determination of trimethoprim in different medicinal products

    Directory of Open Access Journals (Sweden)

    Goran Stojković

    2016-03-01

    Full Text Available Two simple, sensitive, selective, precise, and accurate methods for determination of trimethoprim in different sulfonamide formulations intended for use in human and veterinary medicine were optimized and validated. The methods are based on the trimethoprim reaction with bromcresol green (BCG and 2,4-dinitro-1-fluorobenzene (DNFB. As extraction solvents we used 10 % N,N-dimethylacetamide in methanol and acetone for both methods, respectively. The colored products are quantified applying visible spectrophotometry at their corresponding absorption maxima. The methods were validated for linearity, sensitivity, accuracy, and precision. We tested the method applicability on four different medicinal products in tablet and powder forms containing sulfametrole and sulfamethoxazole in combination with trimethoprim. The results revealed that both methods are equally accurate with recoveries within the range 95-105 %. The obtained between-day precision for both methods, when applied on four different medicinal products, was within in the range 1.08-3.20 %. By applying the F-statistical test (P<0.05, it was concluded that for three medicinal products tested both methods are applicable with statistically insignificant difference in precision. The optimized and validated BCG and DNFB methods could find application in routine quality control of trimethoprim in various formulation forms, at different concentration levels, and in combination with different sulfonamides.

  6. Investigating the Implementation of ZnO Nanoparticles as a Tunable UV Detector for Different Skin Types

    Science.gov (United States)

    Mosayebi, Pegah; Dorranian, Davoud; Behzad, Kasra

    A facile chemical reduction method was used to synthesize ZnO nanoparticles (NPs) in ethylene glycol solvent at two different calcination temperatures. As a result of variation in the calcination temperature, ZnO NPs with two different sizes were achieved. The NPs were investigated for their structural and optical characteristics using X-ray diffraction and ultraviolet (UV)-Vis spectroscopy. The synthesized ZnO NPs exhibited a hexagonal structure with sizes of 46 and 65nm. The synthesized NPs were then used to investigate dye photocatalytic behavior of products as a tunable UV detector for different skin types. The dye degradation and decolorization of methylene blue in the presence of ZnO NP, following UV radiation as a function of time, were studied at different pH levels. The optical absorption spectra were then taken every 15min for all samples. The UV-Vis spectroscopy spectra revealed that optical absorption of solution was decreased upon UV exposure as a function of time. Photocatalytic reaction indicated that the dye degradation and decolorization rate were accelerated with the increase of pH level. Therefore, a tunable UV detector for different skin types could be engineered by varying the pH level of solution to avoid human skin burning.

  7. Evaluation of Catalytic Effects of Chymotrypsin and Cu2+ for Development of UV-Spectroscopic Method for Gelatin-Source Differentiation.

    Science.gov (United States)

    Hamizah, Anis; Hammed, Ademola Monsur; Asiyanbi-H, Tawakalit Tope; Mirghani, Mohamed Elwathig Saeed; Jaswir, Irwandi; Ahamad Fadzillah, Nurrulhidayah Binti

    2017-01-01

    The consumers interest in gelatin authentication is high due to allergic reactions and adoption of Halal and Kosher eating cultures. This research investigated browning development due to enzymatic hydrolysis and presence of Cu 2+ during Maillard reaction of fish, porcine, and bovine gelatin. The rate of browning index samples showed two phases-rapid and slow-for all the gelatin samples and changes in browning index (Δ B index ) were increased (>100%) in presence of Cu 2+ . Δ B index of enzymatic hydrolysates were different among the gelatin species. Fish gelatin hydrolyzate displayed > 400% increase in browning in the first six hours compared to gelatin hydrolyzates from porcine (200%) and bovine (140%). The variation in Δ B index of chymotrypsin digested gelatin in presence of Cu 2+ could be valuable for the development of an efficient UV-spectroscopic method for gelatin differentiation.

  8. Evaluation of Catalytic Effects of Chymotrypsin and Cu2+ for Development of UV-Spectroscopic Method for Gelatin-Source Differentiation

    Directory of Open Access Journals (Sweden)

    Anis Hamizah

    2017-01-01

    Full Text Available The consumers interest in gelatin authentication is high due to allergic reactions and adoption of Halal and Kosher eating cultures. This research investigated browning development due to enzymatic hydrolysis and presence of Cu2+ during Maillard reaction of fish, porcine, and bovine gelatin. The rate of browning index samples showed two phases—rapid and slow—for all the gelatin samples and changes in browning index (ΔBindex were increased (>100% in presence of Cu2+. ΔBindex of enzymatic hydrolysates were different among the gelatin species. Fish gelatin hydrolyzate displayed > 400% increase in browning in the first six hours compared to gelatin hydrolyzates from porcine (200% and bovine (140%. The variation in ΔBindex of chymotrypsin digested gelatin in presence of Cu2+ could be valuable for the development of an efficient UV-spectroscopic method for gelatin differentiation.

  9. Mitoxantrone Loaded Superparamagnetic Nanoparticles for Drug Targeting: A Versatile and Sensitive Method for Quantification of Drug Enrichment in Rabbit Tissues Using HPLC-UV

    Directory of Open Access Journals (Sweden)

    Rainer Tietze

    2010-01-01

    Full Text Available In medicine, superparamagnetic nanoparticles bound to chemotherapeutics are currently investigated for their feasibility in local tumor therapy. After intraarterial application, these particles can be accumulated in the targeted area by an external magnetic field to increase the drug concentration in the region of interest (Magnetic-Drug-Targeting. We here present an analytical method (HPLC-UV, to detect pure or ferrofluid-bound mitoxantrone in a complex matrix even in trace amounts in order to perform biodistribution studies. Mitoxantrone could be extracted in high yields from different tissues. Recovery of mitoxantrone in liver tissue (5000 ng/g was 76±2%. The limit of quantification of mitoxantrone standard was 10 ng/mL ±12%. Validation criteria such as linearity, precision, and stability were evaluated in ranges achieving the FDA requirements. As shown for pilot samples, biodistribution studies can easily be performed after application of pure or ferrofluid-bound mitoxantrone.

  10. Thermal transformation of bioactive caffeic acid on fumed silica seen by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry and quantum chemical methods.

    Science.gov (United States)

    Kulik, Tetiana V; Lipkovska, Natalia O; Barvinchenko, Valentyna M; Palyanytsya, Borys B; Kazakova, Olga A; Dudik, Olesia O; Menyhárd, Alfréd; László, Krisztina

    2016-05-15

    Thermochemical studies of hydroxycinnamic acid derivatives and their surface complexes are important for the pharmaceutical industry, medicine and for the development of technologies of heterogeneous biomass pyrolysis. In this study, structural and thermal transformations of caffeic acid complexes on silica surfaces were studied by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry (TPD MS) and quantum chemical methods. Two types of caffeic acid surface complexes are found to form through phenolic or carboxyl groups. The kinetic parameters of the chemical reactions of caffeic acid on silica surface are calculated. The mechanisms of thermal transformations of the caffeic chemisorbed surface complexes are proposed. Thermal decomposition of caffeic acid complex chemisorbed through grafted ester group proceeds via three parallel reactions, producing ketene, vinyl and acetylene derivatives of 1,2-dihydroxybenzene. Immobilization of phenolic acids on the silica surface improves greatly their thermal stability. Copyright © 2016 Elsevier Inc. All rights reserved.

  11. Surface-enhanced Raman scattering spectra revealing the inter-cultivar differences for Chinese ornamental Flos Chrysanthemum: a new promising method for plant taxonomy

    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.

  12. Errors of absolute methods of reactor neutron activation analysis caused by non-1/E epithermal neutron spectra

    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

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

    Directory of Open Access Journals (Sweden)

    Artem O. Donskikh*

    2017-10-01

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

  14. 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.

  15. 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

  16. Resonance Raman spectra of phthalocyanine monolayers on different supports. A normal mode analysis of zinc phthalocyanine by means of the MNDO method

    NARCIS (Netherlands)

    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

  17. Determination of Acyclovir in Human Plasma Samples by HPLC Method with UV Detection: Application to Single-Dose Pharmacokinetic Study

    Directory of Open Access Journals (Sweden)

    Dragica Zendelovska

    2015-03-01

    CONCLUSION: Good precision, accuracy, simplicity, sensitivity and shorter time of analysis of the method makes it particularly useful for processing of multiple samples in a limited period of time for pharmacokinetic study of acyclovir.

  18. Simultaneous Estimation of Ibuprofen and Phenylephrine Hydrochloride in Bulk and Combined Dosage Form by First Derivative UV Spectrophotometry Method

    Directory of Open Access Journals (Sweden)

    Mehul Patel

    2013-01-01

    Full Text Available A simple, precise, rapid, and economic method was developed for the simultaneous determination of Ibuprofen and Phenylephrine HCl in bulk and combined dosage form. This method involves first-order derivative spectroscopy using 248 nm and 237 nm as zero crossing points for Ibuprofen and Phenylephrine HCl, respectively. For spectrophotometric method 0.1 N NaOH was used as a solvent. The linearity was established over the concentration range of 12–72 μg/mL and 1.5–22 μg/mL for Ibuprofen and Phenylephrine HCl with correlation coefficient (r2 of 0.9972 and 0.9981, respectively. The mean % recoveries were found to be in the range of 98.88% and 98.54% for Ibuprofen and Phenylephrine HCl, respectively. Interday and intraday studies showed repeatability of the method. The method was found to be specific and robust. The method was successfully applied to pharmaceutical formulation, with no interference from excipients as indicated by the recovery study. Results of analysis were validated statistically and by recovery studies.

  19. Comparative study between different simple methods manipulating ratio spectra for the analysis of alogliptin and metformin co-formulated with highly different concentrations.

    Science.gov (United States)

    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.

  20. Investigation of the properties of the flux and interaction of ultrahigh-energy cosmic rays by the method of local-muon-density spectra

    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.