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Sample records for spectroscopic methods examples

  1. Calibration method for spectroscopic systems

    DOEpatents

    Sandison, D.R.

    1998-11-17

    Calibration spots of optically-characterized material placed in the field of view of a spectroscopic system allow calibration of the spectroscopic system. Response from the calibration spots is measured and used to calibrate for varying spectroscopic system operating parameters. The accurate calibration achieved allows quantitative spectroscopic analysis of responses taken at different times, different excitation conditions, and of different targets. 3 figs.

  2. Spectroscopic methods in gas hydrate research.

    PubMed

    Rauh, Florian; Mizaikoff, Boris

    2012-01-01

    Gas hydrates are crystalline structures comprising a guest molecule surrounded by a water cage, and are particularly relevant due to their natural occurrence in the deep sea and in permafrost areas. Low molecular weight molecules such as methane and carbon dioxide can be sequestered into that cage at suitable temperatures and pressures, facilitating the transition to the solid phase. While the composition and structure of gas hydrates appear to be well understood, their formation and dissociation mechanisms, along with the dynamics and kinetics associated with those processes, remain ambiguous. In order to take advantage of gas hydrates as an energy resource (e.g., methane hydrate), as a sequestration matrix in (for example) CO(2) storage, or for chemical energy conservation/storage, a more detailed molecular level understanding of their formation and dissociation processes, as well as the chemical, physical, and biological parameters that affect these processes, is required. Spectroscopic techniques appear to be most suitable for analyzing the structures of gas hydrates (sometimes in situ), thus providing access to such information across the electromagnetic spectrum. A variety of spectroscopic methods are currently used in gas hydrate research to determine the composition, structure, cage occupancy, guest molecule position, and binding/formation/dissociation mechanisms of the hydrate. To date, the most commonly applied techniques are Raman spectroscopy and solid-state nuclear magnetic resonance (NMR) spectroscopy. Diffraction methods such as neutron and X-ray diffraction are used to determine gas hydrate structures, and to study lattice expansions. Furthermore, UV-vis spectroscopic techniques and scanning electron microscopy (SEM) have assisted in structural studies of gas hydrates. Most recently, waveguide-coupled mid-infrared spectroscopy in the 3-20 ?m spectral range has demonstrated its value for in situ studies on the formation and dissociation of gas hydrates. This comprehensive review summarizes the importance of spectroscopic analytical techniques to our understanding of the structure and dynamics of gas hydrate systems, and highlights selected examples that illustrate the utility of these individual methods. PMID:22094590

  3. APPLICATION OF SPECTROSCOPIC METHODS FOR THE AUTOMATION OF OIL PALM CULTURE APPLICATION OF SPECTROSCOPIC METHODS

    E-print Network

    Sinskey, Anthony J.

    APPLICATION OF SPECTROSCOPIC METHODS FOR THE AUTOMATION OF OIL PALM CULTURE 1 APPLICATION OF SPECTROSCOPIC METHODS FOR THE AUTOMATION OF OIL PALM CULTURE LAURA B WILLIS*; GUSTAVO A GIL**; HARRY L T LEE: 17 August 2007; Received in final form: 25 October 2007; Accepted: 7 November 2007. ABSTRACT Oil palm

  4. ENERGY CONSERVATION WITH NONSYMPLECTIC METHODS: EXAMPLES AND

    E-print Network

    Faou, Erwan

    ENERGY CONSERVATION WITH NON­SYMPLECTIC METHODS: EXAMPLES AND COUNTER­EXAMPLES ERWAN FAOU 1 , ERNST. email: Ernst.Hairer@math.unige.ch, Truong­Linh.Pham@math.unige.ch Abstract. Energy conservation into energy conservation with non­ symplectic methods. Su#cient conditions and counter­examples are presented

  5. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2010-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  6. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2009-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  7. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor)

    2013-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  8. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F.; Reid, Ray D.

    2012-01-01

    This invention relates to non-contact spectroscopic methods and apparatus for performing chemical analysis and the ideal wavelengths and sources needed for this analysis. It employs deep ultraviolet (200- to 300-nm spectral range) electron-beam-pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor lightemitting devices, and hollow cathode metal ion lasers. Three achieved goals for this innovation are to reduce the size (under 20 L), reduce the weight [under 100 lb (.45 kg)], and reduce the power consumption (under 100 W). This method can be used in microscope or macroscope to provide measurement of Raman and/or native fluorescence emission spectra either by point-by-point measurement, or by global imaging of emissions within specific ultraviolet spectral bands. In other embodiments, the method can be used in analytical instruments such as capillary electrophoresis, capillary electro-chromatography, high-performance liquid chromatography, flow cytometry, and related instruments for detection and identification of unknown analytes using a combination of native fluorescence and/or Raman spectroscopic methods. This design provides an electron-beampumped semiconductor radiation-producing method, or source, that can emit at a wavelength (or wavelengths) below 300 nm, e.g. in the deep ultraviolet between about 200 and 300 nm, and more preferably less than 260 nm. In some variations, the method is to produce incoherent radiation, while in other implementations it produces laser radiation. In some variations, this object is achieved by using an AlGaN emission medium, while in other implementations a diamond emission medium may be used. This instrument irradiates a sample with deep UV radiation, and then uses an improved filter for separating wavelengths to be detected. This provides a multi-stage analysis of the sample. To avoid the difficulties related to producing deep UV semiconductor sources, a pumping approach has been developed that uses ballistic electron beam injection directly into the active region of a wide bandgap semiconductor material.

  9. Selective spectroscopic methods for water analysis

    SciTech Connect

    Vaidya, B.

    1997-06-24

    This dissertation explores in large part the development of a few types of spectroscopic methods in the analysis of water. Methods for the determination of some of the most important properties of water like pH, metal ion content, and chemical oxygen demand are investigated in detail. This report contains a general introduction to the subject and the conclusions. Four chapters and an appendix have been processed separately. They are: chromogenic and fluorogenic crown ether compounds for the selective extraction and determination of Hg(II); selective determination of cadmium in water using a chromogenic crown ether in a mixed micellar solution; reduction of chloride interference in chemical oxygen demand determination without using mercury salts; structural orientation patterns for a series of anthraquinone sulfonates adsorbed at an aminophenol thiolate monolayer chemisorbed at gold; and the role of chemically modified surfaces in the construction of miniaturized analytical instrumentation.

  10. Tutorial examples for uncertainty quantification methods.

    SciTech Connect

    De Bord, Sarah

    2015-08-01

    This report details the work accomplished during my 2015 SULI summer internship at Sandia National Laboratories in Livermore, CA. During this internship, I worked on multiple tasks with the common goal of making uncertainty quantification (UQ) methods more accessible to the general scientific community. As part of my work, I created a comprehensive numerical integration example to incorporate into the user manual of a UQ software package. Further, I developed examples involving heat transfer through a window to incorporate into tutorial lectures that serve as an introduction to UQ methods.

  11. Advances in spectroscopic methods for quantifying soil carbon

    USGS Publications Warehouse

    Reeves, James B., III; McCarty, Gregory W.; Calderon, Francisco; Hively, W. Dean

    2012-01-01

    The current gold standard for soil carbon (C) determination is elemental C analysis using dry combustion. However, this method requires expensive consumables, is limited by the number of samples that can be processed (~100/d), and is restricted to the determination of total carbon. With increased interest in soil C sequestration, faster methods of analysis are needed, and there is growing interest in methods based on diffuse reflectance spectroscopy in the visible, near-infrared or mid-infrared spectral ranges. These spectral methods can decrease analytical requirements and speed sample processing, be applied to large landscape areas using remote sensing imagery, and be used to predict multiple analytes simultaneously. However, the methods require localized calibrations to establish the relationship between spectral data and reference analytical data, and also have additional, specific problems. For example, remote sensing is capable of scanning entire watersheds for soil carbon content but is limited to the surface layer of tilled soils and may require difficult and extensive field sampling to obtain proper localized calibration reference values. The objective of this chapter is to discuss the present state of spectroscopic methods for determination of soil carbon.

  12. Apparatus and method for spectroscopic analysis of scattering media

    DOEpatents

    Strobl, Karlheinz (Los Angeles, CA); Bigio, Irving J. (Los Alamos, NM); Loree, Thomas R. (Santa Fe, NM)

    1994-01-01

    Apparatus and method for spectroscopic analysis of scattering media. Subtle differences in materials have been found to be detectable from plots of intensity as a function of wavelength of collected emitted and scattered light versus wavelength of excitation light.

  13. Whispering Gallery Optical Resonator Spectroscopic Probe and Method

    NASA Technical Reports Server (NTRS)

    Anderson, Mark S. (Inventor)

    2014-01-01

    Disclosed herein is a spectroscopic probe comprising at least one whispering gallery mode optical resonator disposed on a support, the whispering gallery mode optical resonator comprising a continuous outer surface having a cross section comprising a first diameter and a second diameter, wherein the first diameter is greater than the second diameter. A method of measuring a Raman spectrum and an Infra-red spectrum of an analyte using the spectroscopic probe is also disclosed.

  14. Search for planets by spectroscopic methods

    NASA Technical Reports Server (NTRS)

    Serkowski, K.

    1980-01-01

    Spectroscopic means of detecting the motion of a star around a star-planet barycenter are considered. The precision of such an observation, which requires a radial velocity error of not more than 5 m/sec, is discussed in relation to the spectral resolutions of the detectors utilized. The University of Arizona radial velocity spectrometer is then presented, with particular attention given to the location of the absorption cell in a beam of light from an incandescent bulb, high-accuracy wavelength calibration involving the use of a Fabry-Perot interferometer in front of an echelle spectrograph, and future plans for the use of light reflected from a Fabry-Perot etalon to improve transmittance. On the basis of these techniques, it is expected that radial velocities with accuracies sufficient for the detection of extrasolar planets will be obtained.

  15. Least squares methods of analyzing spectroscopic data

    NASA Technical Reports Server (NTRS)

    Shaw, J. H.

    1984-01-01

    The development of efficient techniques for extracting the maximum amount of information from the spectra of atmospheric molecules with a minimum of observer bias is discussed. In particular, an overview of the methods of line by line and whole band analysis is presented.

  16. Experimental Mathemataics: Examples, Methods andImplications

    SciTech Connect

    Bailey, David H.; Borwein, Jonathan M.

    2005-01-31

    Recent years have seen the flowering of ''experimental'' mathematics, namely the utilization of modern computer technology as an active tool in mathematical research. This development is not limited to a handful of researchers, nor to a handful of universities, nor is it limited to one particular field of mathematics. Instead, it involves hundreds of individuals, at many different institutions, who have turned to the remarkable new computational tools now available to assist in their research, whether it be in number theory, algebra, analysis, geometry or even topology. These tools are being used to work out specific examples, generate plots, perform various algebraic and calculus manipulations, test conjectures, and explore routes to formal proof. Using computer tools to test conjectures is by itself a major time saver for mathematicians, as it permits them to quickly rule out false notions.

  17. Mixed Methods Sampling: A Typology with Examples

    ERIC Educational Resources Information Center

    Teddlie, Charles; Yu, Fen

    2007-01-01

    This article presents a discussion of mixed methods (MM) sampling techniques. MM sampling involves combining well-established qualitative and quantitative techniques in creative ways to answer research questions posed by MM research designs. Several issues germane to MM sampling are presented including the differences between probability and…

  18. Scanning Tunneling Microscopy methods for spectroscopic imaging of subsurface interfaces

    NASA Technical Reports Server (NTRS)

    Bell, L. D.; Kaiser, W. J.

    1988-01-01

    A new method for spatially-resolved, spectroscopic investigation of subsurface interface structure has been developed. The method, Ballistic Electron Emission Microscopy (BEEM), is based on Scanning Tunneling Microscopy (STM) techniques. BEEM combines STM vacuum tunneling with unique ballistic electron spectroscopy capabilities. BEEM enables, for the first time, direct imaging of subsurface interface electronic properties with nanometer spatial resolution. STM topographic images of surface structure and BEEM images of subsurface properties are obtained simultaneously. BEEM capabilities are demonstrated by investigation of important metal-semiconductor interfaces.

  19. Advances in spectroscopic methods for quantifying soil carbon

    USGS Publications Warehouse

    Liebig, Mark; Franzluebbers, Alan J.; Follett, Ronald F.; Hively, W. Dean; Reeves, James B., III; McCarty, Gregory W.; Calderon, Francisco

    2012-01-01

    The gold standard for soil C determination is combustion. However, this method requires expensive consumables, is limited to the determination of the total carbon and in the number of samples which can be processed (~100/d). With increased interest in soil C sequestration, faster methods are needed. Thus, interest in methods based on diffuse reflectance spectroscopy in the visible, near-infrared or mid-infrared ranges using either proximal or remote sensing. These methods have the ability to analyze more samples (2 to 3X/d) or huge areas (imagery) and do multiple analytes simultaneously, but require calibrations relating spectral and reference data and have specific problems, i.e., remote sensing is capable of scanning entire watersheds, thus reducing the sampling needed, but is limiting to the surface layer of tilled soils and by difficulty in obtaining proper calibration reference values. The objective of this discussion is the present state of spectroscopic methods for soil C determination.

  20. Spectroscopic Methods of Remote Sensing for Vegetation Characterization

    NASA Astrophysics Data System (ADS)

    Kokaly, R. F.

    2013-12-01

    Imaging spectroscopy (IS), often referred to as hyperspectral remote sensing, is one of the latest innovations in a very long history of spectroscopy. Spectroscopic methods have been used for understanding the composition of the world around us, as well as, the solar system and distant parts of the universe. Continuous sampling of the electromagnetic spectrum in narrow bands is what separates IS from previous forms of remote sensing. Terrestrial imaging spectrometers often have hundreds of channels that cover the wavelength range of reflected solar radiation, including the visible, near-infrared (NIR), and shortwave infrared (SWIR) regions. In part due to the large number of channels, a wide variety of methods have been applied to extract information from IS data sets. These can be grouped into several broad classes, including: multi-channel indices, statistical procedures, full spectrum mixing models, and spectroscopic methods. Spectroscopic methods carry on the more than 150 year history of laboratory-based spectroscopy applied to material identification and characterization. Spectroscopic methods of IS relate the positions and shapes of spectral features resolved by airborne and spaceborne sensors to the biochemical and physical composition of vegetation in a pixel. The chlorophyll 680nm, water 980nm, water 1200nm, SWIR 1700nm, SWIR 2100nm, and SWIR 2300nm features have been the subject of study. Spectral feature analysis (SFA) involves isolating such an absorption feature using continuum removal (CR) and calculating descriptors of the feature, such as center position, depth, width, area, and asymmetry. SFA has been applied to quantify pigment and non-pigment biochemical concentrations in leaves, plants, and canopies. Spectral feature comparison (SFC) utilizes CR of features in each pixel's spectrum and linear regression with continuum-removed features in reference spectra in a library of known vegetation types to map vegetation species and communities. SFC has been applied to map the distributions of minerals in soils and rocks; however, its application to characterize vegetation cover has been less widespread than SFA. Using IS data and the USGS Processing Routines in IDL for Spectroscopic Measurements (PRISM; http://pubs.usgs.gov/of/2011/1155/), this talk will examine requirements for and limitations in applying SFA and SFC to characterize vegetation. A time series of Airborne Visible/InfraRed Imaging Spectrometer (AVIRIS) data collected in the marshes of Louisiana following the Deepwater Horizon oil spill will be used to examine the impact of varying leaf water content on the shapes of the SWIR 1700, 2100, and 2300 nm features and the implications of these changes on vegetation identification and biochemical estimation. The USGS collection of HyMap data over Afghanistan, the largest terrestrial coverage of IS data to date, will be used to demonstrate the characterization of vegetation in arid and semi-arid regions, in which chlorophyll absorption is often weak and soil and rock mineral absorption features overlap vegetation features. Hyperion data, overlapping the HyMap data, will be presented to illustrate the complications that arise when signal-to-noise is low. The benefits of and challenges to applying a spectroscopic remote sensing approach to imaging spectrometer data will be discussed.

  1. Method of absorbance correction in a spectroscopic heating value sensor

    DOEpatents

    Saveliev, Alexei; Jangale, Vilas Vyankatrao; Zelepouga, Sergeui; Pratapas, John

    2013-09-17

    A method and apparatus for absorbance correction in a spectroscopic heating value sensor in which a reference light intensity measurement is made on a non-absorbing reference fluid, a light intensity measurement is made on a sample fluid, and a measured light absorbance of the sample fluid is determined. A corrective light intensity measurement at a non-absorbing wavelength of the sample fluid is made on the sample fluid from which an absorbance correction factor is determined. The absorbance correction factor is then applied to the measured light absorbance of the sample fluid to arrive at a true or accurate absorbance for the sample fluid.

  2. Can the electronegativity equalization method predict spectroscopic properties?

    PubMed

    Verstraelen, T; Bultinck, P

    2015-02-01

    The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of interest to know whether the method, through the inclusion of the molecular geometry in the Taylor expansion of the energy, would also allow sufficiently accurate predictions of spectroscopic data. In this work, relevant quantities for IR spectroscopy are considered, namely the dipole derivatives and the Cartesian Hessian. Despite careful calibration of parameters for this specific task, it is shown that the current models yield insufficiently accurate results. PMID:24290357

  3. Mixed Methods in Nursing Research : An Overview and Practical Examples

    PubMed Central

    Doorenbos, Ardith Z.

    2014-01-01

    Mixed methods research methodologies are increasingly applied in nursing research to strengthen the depth and breadth of understanding of nursing phenomena. This article describes the background and benefits of using mixed methods research methodologies, and provides two examples of nursing research that used mixed methods. Mixed methods research produces several benefits. The examples provided demonstrate specific benefits in the creation of a culturally congruent picture of chronic pain management for American Indians, and the determination of a way to assess cost for providing chronic pain care. PMID:25580032

  4. Methods and apparatus for distributed resource discovery using examples

    NASA Technical Reports Server (NTRS)

    Bergman, Lawrence David (Inventor); Castelli, Vittorio (Inventor); Chang, Yuan-Chi (Inventor); Hill, Matthew L. (Inventor); Li, Chung-Sheng (Inventor); Smith, John Richard (Inventor)

    2005-01-01

    Distributed resource discovery is an essential step for information retrieval and/or providing information services. This step is usually used for determining the location of an information or data repository which has relevant information. The most fundamental challenge is the usual lack of semantic interoperability of the requested resource. In accordance with the invention, a method is disclosed where distributed repositories achieve semantic interoperability through the exchange of examples and, optionally, classifiers. The outcome of the inventive method can be used to determine whether common labels are referring to the same semantic meaning.

  5. A method for Hamiltonian truncation: A four-wave example

    E-print Network

    Thiago F. Viscondi; Iberê L. Caldas; Philip J. Morrison

    2015-09-30

    A method for extracting finite-dimensional Hamiltonian systems from a class of 2+1 Hamiltonian mean field theories is presented. These theories possess noncanonical Poisson brackets, which normally resist Hamiltonian truncation, but a process of beatification by coordinate transformation near a reference state is described in order to perturbatively overcome this difficulty. Two examples of four-wave truncation of Euler's equation for scalar vortex dynamics are given and compared: one a direct nonHamiltonian truncation of the equations of motion, the other obtained by beatifying the Poisson bracket and then truncating.

  6. A method for Hamiltonian truncation: A four-wave example

    E-print Network

    Viscondi, Thiago F; Morrison, Philip J

    2015-01-01

    A method for extracting finite-dimensional Hamiltonian systems from a class of 2+1 Hamiltonian mean field theories is presented. These theories possess noncanonical Poisson brackets, which normally resist Hamiltonian truncation, but a process of beatification by coordinate transformation near a reference state is described in order to perturbatively overcome this difficulty. Two examples of four-wave truncation of Euler's equation for scalar vortex dynamics are given and compared: one a direct nonHamiltonian truncation of the equations of motion, the other obtained by beatifying the Poisson bracket and then truncating.

  7. Computation of Spectroscopic Factors with the Coupled-Cluster Method

    SciTech Connect

    Jensen, O.; Hagen, Gaute; Papenbrock, T.; Dean, David Jarvis; Vaagen, J. S.

    2010-01-01

    We present a calculation of spectroscopic factors within coupled-cluster theory. Our derivation of algebraic equations for the one-body overlap functions are based on coupled-cluster equation-of-motion solutions for the ground and excited states of the doubly magic nucleus with mass number A and the odd-mass neighbor with mass A-1. As a proof-of-principle calculation, we consider ^{16}O and the odd neighbors ^{15}O and ^{15}N, and compute the spectroscopic factor for nucleon removal from ^{16}O. We employ a renormalized low-momentum interaction of the V_{low-k} type derived from a chiral interaction at next-to-next-to-next-to-leading order. We study the sensitivity of our results by variation of the momentum cutoff, and then discuss the treatment of the center of mass.

  8. An empirical evaluation of three vibrational spectroscopic methods for detection of aflatoxins in maize.

    PubMed

    Lee, Kyung-Min; Davis, Jessica; Herrman, Timothy J; Murray, Seth C; Deng, Youjun

    2015-04-15

    Three commercially available vibrational spectroscopic techniques, including Raman, Fourier transform near infrared reflectance (FT-NIR), and Fourier transform infrared (FTIR) were evaluated to help users determine the spectroscopic method best suitable for aflatoxin analysis in maize (Zea mays L.) grain based on their relative efficiency and predictive ability. Spectral differences of Raman and FTIR spectra were more marked and pronounced among aflatoxin contamination groups than those of FT-NIR spectra. From the observations and findings in our current and previous studies, Raman and FTIR spectroscopic methods are superior to FT-NIR method in terms of predictive power and model performance for aflatoxin analysis and they are equally effective and accurate in predicting aflatoxin concentration in maize. The present study is considered as the first attempt to assess how spectroscopic techniques with different physical processes can influence and improve accuracy and reliability for rapid screening of aflatoxin contaminated maize samples. PMID:25466069

  9. The Young Solar Analogs Project. I. Spectroscopic and Photometric Methods and Multi-year Timescale Spectroscopic Results

    NASA Astrophysics Data System (ADS)

    Gray, R. O.; Saken, J. M.; Corbally, C. J.; Briley, M. M.; Lambert, R. A.; Fuller, V. A.; Newsome, I. M.; Seeds, M. F.; Kahvaz, Y.

    2015-12-01

    This is the first in a series of papers presenting methods and results from the Young Solar Analogs Project, which began in 2007. This project monitors both spectroscopically and photometrically a set of 31 young (300-1500 Myr) solar-type stars with the goal of gaining insight into the space environment of the Earth during the period when life first appeared. From our spectroscopic observations we derive the Mount Wilson S chromospheric activity index (SMW), and describe the method we use to transform our instrumental indices to SMW without the need for a color term. We introduce three photospheric indices based on strong absorption features in the blue-violet spectrum—the G-band, the Ca i resonance line, and the Hydrogen-? line—with the expectation that these indices might prove to be useful in detecting variations in the surface temperatures of active solar-type stars. We also describe our photometric program, and in particular our "Superstar technique" for differential photometry which, instead of relying on a handful of comparison stars, uses the photon flux in the entire star field in the CCD image to derive the program star magnitude. This enables photometric errors on the order of 0.005-0.007 magnitude. We present time series plots of our spectroscopic data for all four indices, and carry out extensive statistical tests on those time series demonstrating the reality of variations on timescales of years in all four indices. We also statistically test for and discover correlations and anti-correlations between the four indices. We discuss the physical basis of those correlations. As it turns out, the "photospheric" indices appear to be most strongly affected by emission in the Paschen continuum. We thus anticipate that these indices may prove to be useful proxies for monitoring emission in the ultraviolet Balmer continuum. Future papers in this series will discuss variability of the program stars on medium (days-months) and short (minutes to hours) timescales.

  10. Denoising spectroscopic data by means of the improved least-squares deconvolution method

    NASA Astrophysics Data System (ADS)

    Tkachenko, A.; Van Reeth, T.; Tsymbal, V.; Aerts, C.; Kochukhov, O.; Debosscher, J.

    2013-12-01

    Context. The MOST, CoRoT, and Kepler space missions have led to the discovery of a large number of intriguing, and in some cases unique, objects among which are pulsating stars, stars hosting exoplanets, binaries, etc. Although the space missions have delivered photometric data of unprecedented quality, these data are lacking any spectral information and we are still in need of ground-based spectroscopic and/or multicolour photometric follow-up observations for a solid interpretation. Aims: The faintness of most of the observed stars and the required high signal-to-noise ratio (S/N) of spectroscopic data both imply the need to use large telescopes, access to which is limited. In this paper, we look for an alternative, and aim for the development of a technique that allows the denoising of the originally low S/N (typically, below 80) spectroscopic data, making observations of faint targets with small telescopes possible and effective. Methods: We present a generalization of the original least-squares deconvolution (LSD) method by implementing a multicomponent average profile and a line strengths correction algorithm. We tested the method on simulated and real spectra of single and binary stars, among which are two intrinsically variable objects. Results: The method was successfully tested on the high-resolution spectra of Vega and a Kepler star, KIC 04749989. Application to the two pulsating stars, 20 Cvn and HD 189631, showed that the technique is also applicable to intrinsically variable stars: the results of frequency analysis and mode identification from the LSD model spectra for both objects are in good agreement with the findings from literature. Depending on the S/N of the original data and spectral characteristics of a star, the gain in S/N in the LSD model spectrum typically ranges from 5 to 15 times. Conclusions: The technique introduced in this paper allows an effective denoising of the originally low S/N spectroscopic data. The high S/N spectra obtained this way can be used to determine fundamental parameters and chemical composition of the stars. The restored LSD model spectra contain all the information on line profile variations present in the original spectra of pulsating stars, for example. The method is applicable to both high- (>30 000) and low- (<30 000) resolution spectra, although the information that can be extracted from the latter is limited by the resolving power itself. Based on the data gathered with the hermes spectrograph, installed at the Mercator Telescope, operated on the island of La Palma by the Flemish Community, at the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofísica de Canarias and supported by the Fund for Scientific Research of Flanders (FWO), Belgium, the Research Council of K.U. Leuven, Belgium, the Fonds National de la Recherche Scientifique (F.R.S.-FNRS), Belgium, the Royal Observatory of Belgium, the Observatoire de Genève, Switzerland, and the Thüringer Landessternwarte Tautenburg, Germany.Based on the data extracted from the ELODIE archive and the ESO Science Archive Facility under request number TVanReeth63233.The software presented in this work is available upon request from: Andrew.Tkachenko@ster.kuleuven.be

  11. The Young Solar Analogs Project: I. Spectroscopic and Photometric Methods and Multi-year Timescale Spectroscopic Results

    E-print Network

    Gray, R O; Corbally, C J; Briley, M M; Lambert, R A; Fuller, V A; Newsome, I M; Seeds, M F; Kahvaz, Y

    2015-01-01

    This is the first in a series of papers presenting methods and results from the Young Solar Analogs Project, which began in 2007. This project monitors both spectroscopically and photometrically a set of 31 young (300 - 1500 Myr) solar-type stars with the goal of gaining insight into the space environment of the Earth during the period when life first appeared. From our spectroscopic observations we derive the Mount Wilson $S$ chromospheric activity index ($S_{\\rm MW}$), and describe the method we use to transform our instrumental indices to $S_{\\rm MW}$ without the need for a color term. We introduce three photospheric indices based on strong absorption features in the blue-violet spectrum -- the G-band, the Ca I resonance line, and the Hydrogen-$\\gamma$ line -- with the expectation that these indices might prove to be useful in detecting variations in the surface temperatures of active solar-type stars. We also describe our photometric program, and in particular our "Superstar technique" for differential ph...

  12. Study of ^152Sm by Multiple Spectroscopic Methods

    NASA Astrophysics Data System (ADS)

    Garrett, Paul; Kulp, W. D.; Wood, J. L.

    2004-10-01

    The nucleus ^152Sm is characterized by a variety of low-energy collective modes, conventionally described as rotations, ? vibrations, and ? vibrations. Recently, it has been suggested that ^152Sm is at a critical point between collective phases (see [1] for a summary of the conflicting views). It is evident that published spectroscopic data for ^152Sm are inadequate to choose between the various theoretical descriptions. Consequently, ^152Sm is being studied by radioactive decay [2], multi-step Coulomb excitation [3], in-beam (?, 2n ?) ?-ray spectroscopy, and (n, n' ?) spectroscopy. The status of these coordinated studies will be reviewed. Emerging spectroscopic details do not appear to support vibrational degrees of freedom. [1] R. M. Clark et al., Phys. Rev. C 67, 041302(R) (2003).l [2] J. L. Wood et al., BAPS 47, no. 6, p. 81, GE 5 (2002).l [3] W. D. Kulp et al., BAPS 47, no. 6, p. 93, HD 2 (2002); ibid. 48 no. 8, p. 70, DF 12 (2003).l

  13. Spectroscopically Enhanced Method and System for Multi-Factor Biometric Authentication

    NASA Astrophysics Data System (ADS)

    Pishva, Davar

    This paper proposes a spectroscopic method and system for preventing spoofing of biometric authentication. One of its focus is to enhance biometrics authentication with a spectroscopic method in a multifactor manner such that a person's unique ‘spectral signatures’ or ‘spectral factors’ are recorded and compared in addition to a non-spectroscopic biometric signature to reduce the likelihood of imposter getting authenticated. By using the ‘spectral factors’ extracted from reflectance spectra of real fingers and employing cluster analysis, it shows how the authentic fingerprint image presented by a real finger can be distinguished from an authentic fingerprint image embossed on an artificial finger, or molded on a fingertip cover worn by an imposter. This paper also shows how to augment two widely used biometrics systems (fingerprint and iris recognition devices) with spectral biometrics capabilities in a practical manner and without creating much overhead or inconveniencing their users.

  14. Advances in spectroscopic methods for quantifying soil carbon

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The gold standard for soil C determination is combustion. However, this method requires expensive consumables, is limited to the determination of the total carbon and in the number of samples which can be processed (~100/d). With increased interest in soil C sequestration, faster methods are needed....

  15. Methods for trend analysis: Examples with problem/failure data

    NASA Technical Reports Server (NTRS)

    Church, Curtis K.

    1989-01-01

    Statistics are emphasized as an important role in quality control and reliability. Consequently, Trend Analysis Techniques recommended a variety of statistical methodologies that could be applied to time series data. The major goal of the working handbook, using data from the MSFC Problem Assessment System, is to illustrate some of the techniques in the NASA standard, some different techniques, and to notice patterns of data. Techniques for trend estimation used are: regression (exponential, power, reciprocal, straight line) and Kendall's rank correlation coefficient. The important details of a statistical strategy for estimating a trend component are covered in the examples. However, careful analysis and interpretation is necessary because of small samples and frequent zero problem reports in a given time period. Further investigations to deal with these issues are being conducted.

  16. Raman spectroscopic instrumentation and plasmonic methods for material characterization

    NASA Astrophysics Data System (ADS)

    Tanaka, Kazuki

    The advent of nanotechnology has led to incredible growth in how we consume, make and approach advanced materials. By exploiting nanoscale material properties, unique control of optical, thermal, mechanical, and electrical characteristics becomes possible. This thesis describes the development of a novel localized surface plasmon resonant (LSPR) color sensitive photosensor, based on functionalization of gold nanoparticles onto tianium dioxide nanowires and sensing by a metal-semiconducting nanowire-metal photodiode structure. This LSPR photosensor has been integrated into a system that incorporates Raman spectroscopy, microfluidics, optical trapping, and sorting flow cytometry into a unique material characterization system called the microfluidic optical fiber trapping Raman sorting flow cytometer (MOFTRSFC). Raman spectroscopy is utilized as a powerful molecular characterization technique used to analyze biological, mineralogical and nanomaterial samples. To combat the inherently weak Raman signal, plasmonic methods have been applied to exploit surface enhanced Raman scattering (SERS) and localized surface plasmon resonance (LSPR), increasing Raman intensity by up to 5 orders of magnitude. The resultant MOFTRSFC system is a prototype instrument that can effectively trap, analyze, and sort micron-sized dielectric particles and biological cells. Raman spectroscopy has been presented in several modalities, including the development of a portable near-infrared Raman spectrometer and other emerging technologies.

  17. The Erosion of a Method: Examples from Grounded Theory

    ERIC Educational Resources Information Center

    Greckhamer, Thomas; Koro-Ljungberg, Mirka

    2005-01-01

    Since its original inception in the 1960s grounded theory has been widely used by many qualitative researchers. However, recently epistemologically different versions of grounded theory have been presented and this epistemological diversity among grounded theorists and the erosion of the method will be the major focus of this paper. The first…

  18. Ghanaian cocoa bean fermentation characterized by spectroscopic and chromatographic methods and chemometrics.

    PubMed

    Aculey, Patrick C; Snitkjaer, Pia; Owusu, Margaret; Bassompiere, Marc; Takrama, Jemmy; Nørgaard, Lars; Petersen, Mikael A; Nielsen, Dennis S

    2010-08-01

    Export of cocoa beans is of great economic importance in Ghana and several other tropical countries. Raw cocoa has an astringent, unpleasant taste, and flavor, and has to be fermented, dried, and roasted to obtain the characteristic cocoa flavor and taste. In an attempt to obtain a deeper understanding of the changes in the cocoa beans during fermentation and investigate the possibility of future development of objective methods for assessing the degree of fermentation, a novel combination of methods including cut test, colorimetry, fluorescence spectroscopy, NIR spectroscopy, and GC-MS evaluated by chemometric methods was used to examine cocoa beans sampled at different durations of fermentation and samples representing fully fermented and dried beans from all cocoa growing regions of Ghana. Using colorimetry it was found that samples moved towards higher a* and b* values as fermentation progressed. Furthermore, the degree of fermentation could, in general, be well described by the spectroscopic methods used. In addition, it was possible to link analysis of volatile compounds with predictions of fermentation time. Fermented and dried cocoa beans from the Volta and the Western regions clustered separately in the score plots based on colorimetric, fluorescence, NIR, and GC-MS indicating regional differences in the composition of Ghanaian cocoa beans. The study demonstrates the potential of colorimetry and spectroscopic methods as valuable tools for determining the fermentation degree of cocoa beans. Using GC-MS it was possible to demonstrate the formation of several important aroma compounds such 2-phenylethyl acetate, propionic acid, and acetoin and the breakdown of others like diacetyl during fermentation. Practical Application: The present study demonstrates the potential of using colorimetry and spectroscopic methods as objective methods for determining cocoa bean quality along the processing chain. Development of objective methods for determining cocoa bean quality will be of great importance for quality insurance within the fields of cocoa processing and raw material control in chocolate producing companies. PMID:20722952

  19. Optical caries diagnostics: comparison of laser spectroscopic PNC method with method of laser integral fluorescence

    NASA Astrophysics Data System (ADS)

    Masychev, Victor I.

    2000-11-01

    In this research we present the results of approbation of two methods of optical caries diagnostics: PNC-spectral diagnostics and caries detection by laser integral fluorescence. The research was conducted in a dental clinic. PNC-method analyses parameters of probing laser radiation and PNC-spectrums of stimulated secondary radiations: backscattering and endogenous fluorescence of caries-involved bacterias. He-Ne-laser ((lambda) =632,8 nm, 1-2mW) was used as a source of probing (stimulated) radiation. For registration of signals, received from intact and pathological teeth PDA-detector was applied. PNC-spectrums were processed by special algorithms, and were displayed on PC monitor. The method of laser integral fluorescence was used for comparison. In this case integral power of fluorescence of human teeth was measured. As a source of probing (stimulated) radiation diode lasers ((lambda) =655 nm, 0.1 mW and 630nm, 1mW) and He-Ne laser were applied. For registration of signals Si-photodetector was used. Integral power was shown in a digital indicator. Advantages and disadvantages of these methods are described in this research. It is disclosed that the method of laser integral power of fluorescence has the following characteristics: simplicity of construction and schema-technical decisions. However the method of PNC-spectral diagnostics are characterized by considerably more sensitivity in diagnostics of initial caries and capability to differentiate pathologies of various stages (for example, calculus/initial caries). Estimation of spectral characteristics of PNC-signals allows eliminating a number of drawbacks, which are character for detection by method of laser integral fluorescence (for instance, detection of fluorescent fillings, plagues, calculus, discolorations generally, amalgam, gold fillings as if it were caries.

  20. Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods

    PubMed Central

    Kusaka, Ryoji; Inokuchi, Yoshiya; Xantheas, Sotiris S.; Ebata, Takayuki

    2010-01-01

    We report laser spectroscopic and computational studies of host/guest hydration interactions between functional molecules (hosts) and water (guest) in supersonic jets. The examined hosts include dibenzo-18-crown-6-ether (DB18C6), benzo-18-crown-6-ether (B18C6) and calix[4]arene (C4A). The gaseous complexes between the functional molecular hosts and water are generated under jet-cooled conditions. Various laser spectroscopic methods are applied for these species: the electronic spectra are observed by laser-induced fluorescence (LIF), mass-selected resonance enhanced multiphoton ionization (REMPI) and ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy, whereas the vibrational spectra for each individual species are observed by infrared-ultraviolet double resonance (IR-UV DR) spectroscopy. The obained results are analyzed by first principles electronic structure calculations. We discuss the conformations of the host molecules, the structures of the complexes, and key interactions forming the specific complexes. PMID:22319310

  1. Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan

    PubMed Central

    Kumirska, Jolanta; Czerwicka, Ma?gorzata; Kaczy?ski, Zbigniew; Bychowska, Anna; Brzozowski, Krzysztof; Thöming, Jorg; Stepnowski, Piotr

    2010-01-01

    Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds. PMID:20559489

  2. Interaction of methotrexate with trypsin analyzed by spectroscopic and molecular modeling methods

    NASA Astrophysics Data System (ADS)

    Wang, Yanqing; Zhang, Hongmei; Cao, Jian; Zhou, Qiuhua

    2013-11-01

    Trypsin is one of important digestive enzymes that have intimate correlation with human health and illness. In this work, the interaction of trypsin with methotrexate was investigated by spectroscopic and molecular modeling methods. The results revealed that methotrexate could interact with trypsin with about one binding site. Methotrexate molecule could enter into the primary substrate-binding pocket, resulting in inhibition of trypsin activity. Furthermore, the thermodynamic analysis implied that electrostatic force, hydrogen bonding, van der Waals and hydrophobic interactions were the main interactions for stabilizing the trypsin-methotrexate system, which agreed well with the results from the molecular modeling study.

  3. Spectroscopic characterization and quantitative determination of atorvastatin calcium impurities by novel HPLC method

    NASA Astrophysics Data System (ADS)

    Gupta, Lokesh Kumar

    2012-11-01

    Seven process related impurities were identified by LC-MS in the atorvastatin calcium drug substance. These impurities were identified by LC-MS. The structure of impurities was confirmed by modern spectroscopic techniques like 1H NMR and IR and physicochemical studies conducted by using synthesized authentic reference compounds. The synthesized reference samples of the impurity compounds were used for the quantitative HPLC determination. These impurities were detected by newly developed gradient, reverse phase high performance liquid chromatographic (HPLC) method. The system suitability of HPLC analysis established the validity of the separation. The analytical method was validated according to International Conference of Harmonization (ICH) with respect to specificity, precision, accuracy, linearity, robustness and stability of analytical solutions to demonstrate the power of newly developed HPLC method.

  4. A comparison of microscopic and spectroscopic identification methods for analysis of microplastics in environmental samples.

    PubMed

    Song, Young Kyoung; Hong, Sang Hee; Jang, Mi; Han, Gi Myung; Rani, Manviri; Lee, Jongmyoung; Shim, Won Joon

    2015-04-15

    The analysis of microplastics in various environmental samples requires the identification of microplastics from natural materials. The identification technique lacks a standardized protocol. Herein, stereomicroscope and Fourier transform infrared spectroscope (FT-IR) identification methods for microplastics (<1mm) were compared using the same samples from the sea surface microlayer (SML) and beach sand. Fragmented microplastics were significantly (p<0.05) underestimated and fiber was significantly overestimated using the stereomicroscope both in the SML and beach samples. The total abundance by FT-IR was higher than by microscope both in the SML and beach samples, but they were not significantly (p>0.05) different. Depending on the number of samples and the microplastic size range of interest, the appropriate identification method should be determined; selecting a suitable identification method for microplastics is crucial for evaluating microplastic pollution. PMID:25682567

  5. Detailed spectroscopic analysis of SN 1987A: The distance to the LMC using the SEAM method

    SciTech Connect

    Mitchell, Robert C.; Baron, E.; Branch, David; Hauschildt, Peter H.; Nugent, Peter E.; Lundqvist, Peter; Blinnikov, Sergei; Pun, Chun S.J.

    2002-05-21

    Supernova 1987A remains the most well-studied supernova to date. Observations produced excellent broad-band photometric and spectroscopic coverage over a wide wavelength range at all epochs. We model the observed spectra from Day 1 to Day 81 using a hydrodynamical model. We show that good agreement can be obtained at times up to about 60 days, if we allow for extended nickel mixing. Later than about 60 days the observed Balmer lines become stronger than our models can reproduce. We show that this is likely due to a more complicated distribution of gamma-rays than we allow for in our spherically symmetric calculations. We present synthetic light curves in UBVRIJHK and a synthetic bolometric light curve. Using this broad baseline of detailed spectroscopic models we find a distance modulus mu = 18.5 +/- 0.2 using the SEAM method of determining distances to supernovae. We find that the explosion time agrees with that of the neutrino burst and is constrained at 68 percent confidence to within +/- 0.9 days. We argue that the weak Balmer lines of our detailed model calculations casts doubt on the accuracy of the purely photometric EPM method. We also suggest that Type IIP supernovae will be most useful as distance indicators at early times due to a variety of effects.

  6. Method and apparatus for differential spectroscopic atomic-imaging using scanning tunneling microscopy

    DOEpatents

    Kazmerski, Lawrence L. (Lakewood, CO)

    1990-01-01

    A Method and apparatus for differential spectroscopic atomic-imaging is disclosed for spatial resolution and imaging for display not only individual atoms on a sample surface, but also bonding and the specific atomic species in such bond. The apparatus includes a scanning tunneling microscope (STM) that is modified to include photon biasing, preferably a tuneable laser, modulating electronic surface biasing for the sample, and temperature biasing, preferably a vibration-free refrigerated sample mounting stage. Computer control and data processing and visual display components are also included. The method includes modulating the electronic bias voltage with and without selected photon wavelengths and frequency biasing under a stabilizing (usually cold) bias temperature to detect bonding and specific atomic species in the bonds as the STM rasters the sample. This data is processed along with atomic spatial topography data obtained from the STM raster scan to create a real-time visual image of the atoms on the sample surface.

  7. Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells

    DOEpatents

    Gourley, Paul L. (12508 Loyola, NE., Albuquerque, NM 87112); Gourley, Mark F. (7509 Spring Lake Dr., Apt. B1, Bethesda, MD 20817)

    1997-01-01

    An apparatus and method for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis thereof.

  8. Data processing method applying principal component analysis and spectral angle mapper for imaging spectroscopic sensors

    NASA Astrophysics Data System (ADS)

    García-Allende, P. B.; Conde, O. M.; Mirapeix, J.; Cubillas, A. M.; López-Higuera, J. M.

    2007-07-01

    A data processing method for hyperspectral images is presented. Each image contains the whole diffuse reflectance spectra of the analyzed material for all the spatial positions along a specific line of vision. This data processing method is composed of two blocks: data compression and classification unit. Data compression is performed by means of Principal Component Analysis (PCA) and the spectral interpretation algorithm for classification is the Spectral Angle Mapper (SAM). This strategy of classification applying PCA and SAM has been successfully tested on the raw material on-line characterization in the tobacco industry. In this application case the desired raw material (tobacco leaves) should be discriminated from other unwanted spurious materials, such as plastic, cardboard, leather, candy paper, etc. Hyperspectral images are recorded by a spectroscopic sensor consisting of a monochromatic camera and a passive Prism- Grating-Prism device. Performance results are compared with a spectral interpretation algorithm based on Artificial Neural Networks (ANN).

  9. Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells

    DOEpatents

    Gourley, P.L.; Gourley, M.F.

    1997-03-04

    An apparatus and method are disclosed for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis. 20 figs.

  10. Real data examples in statistical methods papers: Tremendously valuable, and also tremendously misvalued

    PubMed Central

    Williams, K. Y.; Yoo, Yun Joo; Patki, Amit; Allison, David B.

    2011-01-01

    When a statistical methods paper is submitted to a journal for publication, examples in which the method is applied to real data are highly encouraged by many journals and in some cases are explicitly demanded. In this commentary, we argue that real data examples serve several useful purposes. However, we also argue that in many cases, particularly in the fields of genetics and genomics, there is an implicit or explicit expectation for examples to support purposes for which they are ill-suited and furthermore that these inappropriate expectations have negative consequences for the field. We conclude by noting that real data examples can be tremendously valuable and should continue to be used where appropriate, but that the demands for, expectations of, and conclusions drawn from them need to be scaled back. PMID:22132253

  11. Apparatus for and method of performing spectroscopic analysis on an article

    DOEpatents

    Powell, George Louis (Oak Ridge, TN); Hallman, Jr., Russell Louis (Knoxville, TN)

    1999-01-01

    An apparatus for and method of analyzing an article having an entrance and an exit in communication with the entrance. The apparatus comprises: a spectrometer having an emission source with a focal point; a plurality of mirrors; and a detector connected to the spectroscope. The emission source is positioned so that its focal point is substantially coextensive with the entrance of the article. The mirrors comprise: a first mirror positionable adjacent the exit of the article and a second mirror positioned relative to the other of said plurality of mirrors. The first mirror receives scattered emissions exiting the article and substantially collimates the scattered emissions. The second mirror substantially focuses the collimated emissions into a focused emission. The detector receives the focused emission from the mirrors.

  12. Apparatus for and method of performing spectroscopic analysis on an article

    DOEpatents

    Powell, G.L.; Hallman, R.L. Jr.

    1999-04-20

    An apparatus and method are disclosed for analyzing an article having an entrance and an exit in communication with the entrance. The apparatus comprises: a spectrometer having an emission source with a focal point; a plurality of mirrors; and a detector connected to the spectroscope. The emission source is positioned so that its focal point is substantially coextensive with the entrance of the article. The mirrors comprise: a first mirror positionable adjacent the exit of the article and a second mirror positioned relative to the other of said plurality of mirrors. The first mirror receives scattered emissions exiting the article and substantially collimates the scattered emissions. The second mirror substantially focuses the collimated emissions into a focused emission. The detector receives the focused emission from the mirrors. 6 figs.

  13. Complexation of tetrandrine with calcium ion probed by various spectroscopic methods and molecular modeling

    NASA Astrophysics Data System (ADS)

    Stanculescu, Ioana; Mandravel, Cristina; Landy, David; Woisel, Patrice; Surpateanu, Gheorghe

    2003-07-01

    The formation of the complex between tetrandrine and the calcium ion, in solution, was studied using FTIR, UV-Vis, 1H NMR, 13C NMR and electrospray mass spectroscopy spectroscopic methods and molecular modeling. The calcium salts used were: Ca(ClO 4) 2·4H 2O and Ca(Picrate) 2 in the solvents: acetonitrile (CH 3CN), deuterated acetonitrile (CD 3CN) and tetrahydrofurane (THF). The determined complex stability constant was: 20277±67 dm 3 mol -1 and corresponding free energy ? G0=-5.820±0.002 kcal mol -1. The molecular simulation of the complex formation with the MM3 Augmented force field integrated in CAChe provided useful data about its energy. Combining the experimental results and molecular modeling we propose a model for the structure of tetrandrine-Ca complex with an eight coordinated geometry.

  14. New method for determination of the photoresist Dill parameters using spectroscopic ellipsometry

    NASA Astrophysics Data System (ADS)

    Boher, Pierre; Defranoux, Christophe; Piel, Jean-Philippe; Stehle, Jean-Louis P.

    1999-06-01

    In this paper a new method to determine photoresist DIll parameters is presented. Based on spectroscopic ellipsometry (SE) measurements, this new method is more precise than standard techniques based on transmittance measurements. Indeed, compared to photometry, SE technique is a self calibrated technique which provide directly two independent parameters Tan (Psi) and Cos (Delta) which can be used to extract directly thickness but also optical indices of a layer inside a multilayer structure. Moreover, the wavelength dependence introduces more restrictions for the data analysis since thickness and optical indices can be deduced directly in many cases. We apply this technique to different kinds of photoresist designed for 365nm and 248nm. At each wavelength ellipsometric parameters are simulate directly versus the exposure dose without any assumption on the thickness and on the index of refraction evolution. On 365nm photoresist this new method provides Dill parameters in good agreement with the standard method. On 248nm photoresist we show that the influence of the exposure is more important on the refractive index and on the thickness of the layer than on its absorption.

  15. New method for determination of the photoresist Dill parameters using spectroscopic ellipsometry

    NASA Astrophysics Data System (ADS)

    Boher, Pierre; Defranoux, Christophe; Piel, Jean-Philippe; Stehle, Jean-Louis P.

    1999-04-01

    In this paper a new method to determine photoresist Dill parameters is presented. Based on spectroscopic ellipsometry (SE) measurements, this new method is more precise than standard techniques based on transmittance measurements. Indeed, compared to photometry, SE technique is a self calibrated technique which provide directly two independent parameters Tan (Psi) and Cos (Delta) which can be used to extract directly thickness but also optical indices of a layer inside a multilayer structure. Moreover, the wavelength dependence introduces more restrictions for the data analysis since thickness and optical indices can be deduced directly in many cases. We apply this technique to different kinds of photoresist designed for 365nm and 248nm. At each wavelength ellipsometric parameters are simulated directly versus the exposure dose without any assumption on the thickness and on the index of refraction evolution. On 365nm photoresist this new method provides Dill parameters in good agreement with the standard method. On 248nm photoresist we show that the influence of the exposure is more important on the refractive index and on the thickness of the layer than on its absorption.

  16. Automatic diagnosis of melanoma using machine learning methods on a spectroscopic system

    PubMed Central

    2014-01-01

    Background Early and accurate diagnosis of melanoma, the deadliest type of skin cancer, has the potential to reduce morbidity and mortality rate. However, early diagnosis of melanoma is not trivial even for experienced dermatologists, as it needs sampling and laboratory tests which can be extremely complex and subjective. The accuracy of clinical diagnosis of melanoma is also an issue especially in distinguishing between melanoma and mole. To solve these problems, this paper presents an approach that makes non-subjective judgements based on quantitative measures for automatic diagnosis of melanoma. Methods Our approach involves image acquisition, image processing, feature extraction, and classification. 187 images (19 malignant melanoma and 168 benign lesions) were collected in a clinic by a spectroscopic device that combines single-scattered, polarized light spectroscopy with multiple-scattered, un-polarized light spectroscopy. After noise reduction and image normalization, features were extracted based on statistical measurements (i.e. mean, standard deviation, mean absolute deviation, L 1 norm, and L 2 norm) of image pixel intensities to characterize the pattern of melanoma. Finally, these features were fed into certain classifiers to train learning models for classification. Results We adopted three classifiers – artificial neural network, naïve bayes, and k-nearest neighbour to evaluate our approach separately. The naive bayes classifier achieved the best performance - 89% accuracy, 89% sensitivity and 89% specificity, which was integrated with our approach in a desktop application running on the spectroscopic system for diagnosis of melanoma. Conclusions Our work has two strengths. (1) We have used single scattered polarized light spectroscopy and multiple scattered unpolarized light spectroscopy to decipher the multilayered characteristics of human skin. (2) Our approach does not need image segmentation, as we directly probe tiny spots in the lesion skin and the image scans do not involve background skin. The desktop application for automatic diagnosis of melanoma can help dermatologists get a non-subjective second opinion for their diagnosis decision. PMID:25311811

  17. Development of vibrational spectroscopic methods to rapidly and non-destructively assess quality of chicken breast meat

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Development of Vibrational Spectroscopic Methods to Rapidly and Non-Destructively Assess Quality of Chicken Breast Meat H. Zhuang1, M. Sohn2, S. Trabelsi1 and K. Lawrence1 1Quality and Safety Assessment Research Unit, ARS-USDA, 950 College Station Road, Athens, GA 30605 2University of Georgia, De...

  18. Examples of geomorphic reclamation on mined lands in Spain by using the GeoFluv method

    NASA Astrophysics Data System (ADS)

    Martín Duque, José F.; Bugosh, Nicholas; de Francisco, Cristina; Hernando, Néstor; Martín, Cristina; Nicolau, José M.; Nyssen, Sara; Tejedor, María; Zapico, Ignacio

    2015-04-01

    This paper describes seven examples of geomorphic reclamation on mined lands of Spain, as solutions for complex environmental problems, by using the GeoFluv method through the Natural Regrade software (Carlson). Of these seven examples, four of them have been partially or totally constructed. Each of them has its own particularities and contributions, becoming innovative geomorphic solutions to existing environmental (ecological, social and economic) problems. The Quebraderos de la Serrana example (Toledo province) allowed a local company to get permission for slate quarrying in a highly ecologically vulnerable area; before that, the permission for extracting rocks had been rejected with a conventional reclamation approach. The Somolinos case is, to this date, the most complete geomorphic reclamation in Spain, and the first one in Europe to have been built by using the GeoFluv method. This restoration has healed a degraded area of about six hectares at the outskirts of the Somolinos hamlet, in a valuable rural landscape of the Guadalajara province. The Arlanza example (Leon province) shows a design which proposes to restore the hydrological connectivity of a coal mine dump which blocked a valley. The Machorro and María Jose examples (Guadalajara province) are allowing kaolin mining to be compatible with the preservation of protected areas at the edge of the Upper Tagus Natural Park (UTNP), in highly vulnerable conditions for water erosion. The Campredó case (Tarragona province) shows an agreement between a mining company, the academia, and the Catalonian Agency of Water, to combine a high standard of geomorphic reclamation with solving problems caused by flooding downstream of a clay mining area. Finally, the Nuria example is also located at the UTNP area; the goals here are to stabilize a large landslide in a waste dump and to minimize the risk of occurrence of flash floods from mining ponds. Additional information on these examples and about the state of art of the Geomorphic Reclamation practice in Spain can be found at http://www.restauraciongeomorfologica.es.

  19. Spectroscopic studies on the interaction between tetrandrine and two serum albumins by chemometrics methods.

    PubMed

    Cheng, Zhengjun; Liu, Rong; Jiang, Xiaohui

    2013-11-01

    The binding interactions of tetrandrine (TETD) with bovine serum albumin (BSA) and human serum albumin (HSA) have been investigated by spectroscopic methods. These experimental data were further analyzed using multivariate curve resolution-alternating least squares (MCR-ALS) method, and the concentration profiles and pure spectra for three species (BSA/HSA, TETD and TETD-BSA/HSA) existed in the interaction procedure, as well as, the apparent equilibrium constants Kapp were evaluated. The binding sites number n and the binding constants K were obtained at various temperatures. The binding distance between TETD and BSA/HSA was 1.455/1.451nm. The site markers competitive experiments indicated that TETD primarily bound to the tryptophan residue of BSA/HSA within site I. The thermodynamic parameters (?G, ?H and ?S) calculated on the basis of different temperatures revealed that the binding of TETD-BSA was mainly depended on the hydrophobic interaction strongly and electrostatic interaction, and yet the binding of TETD-HSA was strongly relied on the hydrophobic interaction. The results of synchronous fluorescence, 3D fluorescence and FT-IR spectra show that the conformation of proteins has altered in the presence of TETD. In addition, the effect of some common ions on the binding constants between TETD and proteins were also discussed. PMID:23831983

  20. Spectroscopic studies on the interaction between tetrandrine and two serum albumins by chemometrics methods

    NASA Astrophysics Data System (ADS)

    Cheng, Zhengjun; Liu, Rong; jiang, Xiaohui

    2013-11-01

    The binding interactions of tetrandrine (TETD) with bovine serum albumin (BSA) and human serum albumin (HSA) have been investigated by spectroscopic methods. These experimental data were further analyzed using multivariate curve resolution-alternating least squares (MCR-ALS) method, and the concentration profiles and pure spectra for three species (BSA/HSA, TETD and TETD-BSA/HSA) existed in the interaction procedure, as well as, the apparent equilibrium constants Kapp were evaluated. The binding sites number n and the binding constants K were obtained at various temperatures. The binding distance between TETD and BSA/HSA was 1.455/1.451 nm. The site markers competitive experiments indicated that TETD primarily bound to the tryptophan residue of BSA/HSA within site I. The thermodynamic parameters (?G, ?H and ?S) calculated on the basis of different temperatures revealed that the binding of TETD-BSA was mainly depended on the hydrophobic interaction strongly and electrostatic interaction, and yet the binding of TETD-HSA was strongly relied on the hydrophobic interaction. The results of synchronous fluorescence, 3D fluorescence and FT-IR spectra show that the conformation of proteins has altered in the presence of TETD. In addition, the effect of some common ions on the binding constants between TETD and proteins were also discussed.

  1. Comparability of a Three-Dimensional Structure in Biopharmaceuticals Using Spectroscopic Methods

    PubMed Central

    Abad-Javier, Mario E.; Romero-Díaz, Alexis J.; Villaseñor-Ortega, Francisco; Pérez, Néstor O.; Flores-Ortiz, Luis F.

    2014-01-01

    Protein structure depends on weak interactions and covalent bonds, like disulfide bridges, established according to the environmental conditions. Here, we present the validation of two spectroscopic methodologies for the measurement of free and unoxidized thiols, as an attribute of structural integrity, using 5,5?-dithionitrobenzoic acid (DTNB) and DyLight Maleimide (DLM) as derivatizing agents. These methods were used to compare Rituximab and Etanercept products from different manufacturers. Physicochemical comparability was demonstrated for Rituximab products as DTNB showed no statistical differences under native, denaturing, and denaturing-reducing conditions, with Student's t-test P values of 0.6233, 0.4022, and 0.1475, respectively. While for Etanercept products no statistical differences were observed under native (P = 0.0758) and denaturing conditions (P = 0.2450), denaturing-reducing conditions revealed cysteine contents of 98% and 101%, towards the theoretical value of 58, for the evaluated products from different Etanercept manufacturers. DLM supported equality between Rituximab products under native (P = 0.7499) and denaturing conditions (P = 0.8027), but showed statistical differences among Etanercept products under native conditions (P < 0.001). DLM suggested that Infinitam has fewer exposed thiols than Enbrel, although DTNB method, circular dichroism (CD), fluorescence (TCSPC), and activity (TNF? neutralization) showed no differences. Overall, this data revealed the capabilities and drawbacks of each thiol quantification technique and their correlation with protein structure. PMID:24963443

  2. Fluorescent-spectroscopic and imaging methods of investigations for diagnostics of head and neck tumors and control of PDT

    NASA Astrophysics Data System (ADS)

    Edinak, N. J.; Shental, Victor V.; Komov, D. V.; Vacoulovskaia, E. G.; Tabolinovskaia, T. D.; Abdullin, N. A.; Pustynsky, I.; Chatikchine, V. H.; Loschenov, Victor B.; Meerovich, Gennadii A.; Stratonnikov, Alexander A.; Linkov, Kirill G.; Agafonov, Vladimir I.; Zuravleva, V.; Lukjanets, Eugeny A.

    1996-01-01

    Methodics of PDT control and fluorescent-spectroscopic diagnostic of head and neck tumors and mammary gland cancer (nodular) with the use of Kr, He-Ne and semiconductor lasers and photosensitizer (PS) -- Al phtalocyanin (Photosense) are discussed. The results show that applied diagnostic methods permit us not only to identify the topology and malignancy of a tumor but also to correct PDT process directly during irradiation.

  3. Dissection of the binding of hydrogen peroxide to trypsin using spectroscopic methods and molecular modeling

    NASA Astrophysics Data System (ADS)

    Song, Wei; Yu, Zehua; Hu, Xinxin; Liu, Rutao

    2015-02-01

    Studies on the effects of environmental pollutants to protein in vitro has become a global attention. Hydrogen peroxide (H2O2) is used as an effective food preservative and bleacher in industrial production. The toxicity of H2O2 to trypsin was investigated by multiple spectroscopic techniques and the molecular docking method at the molecular level. The intrinsic fluorescence of trypsin was proved to be quenched in a static process based on the results of fluorescence lifetime experiment. Hydrogen bonds interaction and van der Waals forces were the main force to generate the trypsin-H2O2 complex on account of the negative ?H0 and ?S0. The binding of H2O2 changed the conformational structures and internal microenvironment of trypsin illustrated by UV-vis absorption, fluorescence, synchronous fluorescence, three-dimensional (3D) fluorescence and circular dichroism (CD) results. However, the binding site was far away from the active site of trypsin and the trypsin activity was only slightly affected by H2O2, which was further explained by molecular docking investigations.

  4. Probing HSA-ionic liquid interactions by spectroscopic and molecular docking methods.

    PubMed

    Kumari, Meena; Maurya, Jitendra Kumar; Tasleem, Munazzah; Singh, Prashant; Patel, Rajan

    2014-09-01

    Herein, we report the interaction of synthesized pyrrolidinium based ionic liquid, N-butyl-N-methyl-2-oxopyrrolidinium bromide (BMOP) with human serum albumin (HSA). The BMOP was characterized by using (1)H NMR, (13)C NMR and FT-IR techniques. The critical micelle concentration (cmc) of BMOP was confirmed by surface tension, conductivity and contact angle measurements. The interactions between HSA and BMOP were studied by steady-state and time-resolved fluorescence, UV-visible, FT-IR spectroscopic and molecular docking methods. The steady-state fluorescence spectra showed that BMOP quenched the fluorescence of HSA through combined quenching mechanism. Corresponding thermodynamic parameters viz. Gibbs free energy change (?G), entropy change (?S) and enthalpy change (?H) illustrated that the binding process was spontaneous and entropy driven. It is also suggested that hydrophobic forces play a key role in the binding of BMOP to HSA. In addition, the pyrene probe analysis again suggests the involvement of hydrophobic interaction in HSA-BMOP complex formation. Surface tension profile showed that the cmc value of BMOP in the presence of HSA is higher than the cmc value of pure BMOP. The FT-IR results show a conformational change in the secondary structure of HSA upon the addition of BMOP. The molecular docking result indicated that BMOP binds with HSA at hydrophobic pocket domain IIA with hydrophobic and hydrogen bond interactions in which hydrophobic interactions are dominating. PMID:24911269

  5. Binding interaction of atorvastatin with bovine serum albumin: Spectroscopic methods and molecular docking.

    PubMed

    Wang, Qi; Huang, Chuan-Ren; Jiang, Min; Zhu, Ying-Yao; Wang, Jing; Chen, Jun; Shi, Jie-Hua

    2016-03-01

    The interaction of atorvastatin with bovine serum albumin (BSA) was investigated using multi-spectroscopic methods and molecular docking technique for providing important insight into further elucidating the store and transport process of atorvastatin in the body and the mechanism of action and pharmacokinetics. The experimental results revealed that the fluorescence quenching mechanism of BSA induced atorvastatin was a combined dynamic and static quenching. The binding constant and number of binding site of atorvastatin with BSA under simulated physiological conditions (pH=7.4) were 1.41×10(5)M(-1) and about 1 at 310K, respectively. The values of the enthalpic change (?H(0)), entropic change (?S(0)) and Gibbs free energy (?G(0)) in the binding process of atorvastatin with BSA at 310K were negative, suggesting that the binding process of atorvastatin and BSA was spontaneous and the main interaction forces were van der Waals force and hydrogen bonding interaction. Moreover, atorvastatin was bound into the subdomain IIA (site I) of BSA, resulting in a slight change of the conformation of BSA. PMID:26688207

  6. Importance of Tissue Preparation Methods in FTIR Micro-Spectroscopical Analysis of Biological Tissues: ‘Traps for New Users’

    PubMed Central

    Zohdi, Vladislava; Whelan, Donna R.; Wood, Bayden R.; Pearson, James T.; Bambery, Keith R.; Black, M. Jane

    2015-01-01

    Fourier Transform Infrared (FTIR) micro-spectroscopy is an emerging technique for the biochemical analysis of tissues and cellular materials. It provides objective information on the holistic biochemistry of a cell or tissue sample and has been applied in many areas of medical research. However, it has become apparent that how the tissue is handled prior to FTIR micro-spectroscopic imaging requires special consideration, particularly with regards to methods for preservation of the samples. We have performed FTIR micro-spectroscopy on rodent heart and liver tissue sections (two spectroscopically very different biological tissues) that were prepared by desiccation drying, ethanol substitution and formalin fixation and have compared the resulting spectra with that of fully hydrated freshly excised tissues. We have systematically examined the spectra for any biochemical changes to the native state of the tissue caused by the three methods of preparation and have detected changes in infrared (IR) absorption band intensities and peak positions. In particular, the position and profile of the amide I, key in assigning protein secondary structure, changes depending on preparation method and the lipid absorptions lose intensity drastically when these tissues are hydrated with ethanol. Indeed, we demonstrate that preserving samples through desiccation drying, ethanol substitution or formalin fixation significantly alters the biochemical information detected using spectroscopic methods when compared to spectra of fresh hydrated tissue. It is therefore imperative to consider tissue preparative effects when preparing, measuring, and analyzing samples using FTIR spectroscopy. PMID:25710811

  7. Pedagogies in Action: A Community Resource Linking Teaching Methods to Examples of their Use

    NASA Astrophysics Data System (ADS)

    Manduca, C. A.; Fox, S. P.; Iverson, E. A.; Kirk, K.; Ormand, C. J.

    2009-12-01

    The Pedagogies in Action portal (http://serc.carleton.edu/sp) provides access to information on more than 40 teaching methods with examples of their use in geoscience and beyond. Each method is described with pages addressing what the method is, why or when it is useful, and how it can be implemented. New methods added this year include Teaching with Google Earth, Jigsaw, Teaching the Process of Science, Guided Discovery Problems, Teaching Urban Students, and Using ConceptTests. Examples then show specifically how the method has been used to teach concepts in a variety of disciplines. The example collection now includes 775 teaching activities of which more than 550 are drawn from the geosciences. Geoscience faculty are invited to add their own examples to this collection or to test examples in the collection and provide a review. Evaluation results show that the combination of modules and activities inspires teachers at all levels to use a new pedagogy and increases their confidence that they can use it successfully. In addition, submitting activities to the collection, including writing summary information for other instructors, helps them think more carefully about the design of their activity. The activity collections are used both for ready to use activities and to find ideas for new activities. The portal provides overarching access to materials developed by a wide variety of collaborating partners each of which uses the service to create a customized pedagogic portal addressing a more specific audience. Of interest to AGU members are pedagogic portals on Starting Point: Teaching Introductory Geoscience (http://serc.carleton.edu/introgeo); On the Cutting Edge (http://serc.carleton.edu/NAGTWorkshops); Enduring Resources for Earth System Education (http://earthref.org/ERESE) Microbial Life Educational Resources (http://serc.carleton.edu/microbe_life); the National Numeracy Network (http://serc.carleton.edu/nnn/index.html); CAUSE: The Consortium for Undergraduate Statistics Education (http://causeweb.org); ComPADRE: Digital Resources for Physics and Astronomy Education (http://www.compadre.org) and Project Kaleidoscope (http://pkal.org). Pedagogies in Action is part of the National Science Digital Library (http://nsdl.org). Projects or groups interested in exploring use of the service can find information about using the service on the project website or contact the authors.

  8. A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics

    PubMed Central

    Steinhauser, Martin O.; Hiermaier, Stefan

    2009-01-01

    This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular dynamics (MD) method. Here we survey in a tutorial-like fashion some key issues including several MD optimization techniques. Thereafter, computational examples for the capabilities of numerical simulations in materials research are discussed. We focus on recent results of shock wave simulations of a solid which are based on two different modeling approaches and we discuss their respective assets and drawbacks with a view to their application on multiscales. Then, the prospects of computer simulations on the molecular length scale using coarse-grained MD methods are covered by means of examples pertaining to complex topological polymer structures including star-polymers, biomacromolecules such as polyelectrolytes and polymers with intrinsic stiffness. This review ends by highlighting new emerging interdisciplinary applications of computational methods in the field of medical engineering where the application of concepts of polymer physics and of shock waves to biological systems holds a lot of promise for improving medical applications such as extracorporeal shock wave lithotripsy or tumor treatment. PMID:20054467

  9. A review of computational methods in materials science: examples from shock-wave and polymer physics.

    PubMed

    Steinhauser, Martin O; Hiermaier, Stefan

    2009-12-01

    This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular dynamics (MD) method. Here we survey in a tutorial-like fashion some key issues including several MD optimization techniques. Thereafter, computational examples for the capabilities of numerical simulations in materials research are discussed. We focus on recent results of shock wave simulations of a solid which are based on two different modeling approaches and we discuss their respective assets and drawbacks with a view to their application on multiscales. Then, the prospects of computer simulations on the molecular length scale using coarse-grained MD methods are covered by means of examples pertaining to complex topological polymer structures including star-polymers, biomacromolecules such as polyelectrolytes and polymers with intrinsic stiffness. This review ends by highlighting new emerging interdisciplinary applications of computational methods in the field of medical engineering where the application of concepts of polymer physics and of shock waves to biological systems holds a lot of promise for improving medical applications such as extracorporeal shock wave lithotripsy or tumor treatment. PMID:20054467

  10. Military applications and examples of near-surface seismic surface wave methods (Invited)

    NASA Astrophysics Data System (ADS)

    sloan, S.; Stevens, R.

    2013-12-01

    Although not always widely known or publicized, the military uses a variety of geophysical methods for a wide range of applications--some that are already common practice in the industry while others are truly novel. Some of those applications include unexploded ordnance detection, general site characterization, anomaly detection, countering improvised explosive devices (IEDs), and security monitoring, to name a few. Techniques used may include, but are not limited to, ground penetrating radar, seismic, electrical, gravity, and electromagnetic methods. Seismic methods employed include surface wave analysis, refraction tomography, and high-resolution reflection methods. Although the military employs geophysical methods, that does not necessarily mean that those methods enable or support combat operations--often times they are being used for humanitarian applications within the military's area of operations to support local populations. The work presented here will focus on the applied use of seismic surface wave methods, including multichannel analysis of surface waves (MASW) and backscattered surface waves, often in conjunction with other methods such as refraction tomography or body-wave diffraction analysis. Multiple field examples will be shown, including explosives testing, tunnel detection, pre-construction site characterization, and cavity detection.

  11. Comparison of laser spectroscopic PNC method with laser integral fluorescence in optical caries diagnostics

    NASA Astrophysics Data System (ADS)

    Masychev, Victor I.

    2001-05-01

    In this research we represent the results of approbation of two methods of optical caries diagnostics: PNC-spectral diagnostics and caries detection by laser integral fluorescence. The research was conducted in a dental clinic. PNC-method analyzes parameters of probing laser radiation and PNC-spectrums of stimulated secondary radiations: backscattering and endogenous fluorescence of caries- involved bacteria. Ia-Ne laser ((lambda) equals632.8 nm, 1-2 mW) was used as a source of probing (stimulated) radiation. For registration of signals, received from intact and pathological teeth PDA-detector was applied. PNC-spectrums were processed by special algorithms, and were displayed on PC monitor. The method of laser integral fluorescence was used for comparison. In this case integral power of fluorescence of human teeth was measured. As a source of probing (stimulated) radiation diode lasers ((lambda) equals655 nm, 0.1 mW and 630 nm, 1 mW) and Ia-Na laser were applied. For registration of signals Si-photodetector was used. Integral power was shown in a digital indicator. Advantages and disadvantages of these methods are described in this research. It is disclosed that the method of laser integral power of fluorescence has the following characteristics: simplicity of construction and schema-technical decisions. However the method of PNC-spectral diagnostics are characterized by considerably more sensitivity in diagnostics of initial caries and capability to differentiate pathologies of various stages (for example, calculus/initial caries). Estimation of spectral characteristics of PNC-signals allows eliminating a number of drawbacks, which are character for detection by method of laser integral fluorescence (for instance, detection of fluorescent fillings, plagues, calculus, discolorations generally, amalgam, gold fillings as if it were caries).

  12. Remote determination of exposure degree and iron concentration of lunar soils using VIS-NIR spectroscopic methods

    NASA Technical Reports Server (NTRS)

    Fischer, Erich M.; Pieters, Carle M.

    1994-01-01

    On the Moon, space weathering processes such as micrometeorite bombardment alter the optical properties of lunar soils. As a consequence, lunar soil optical properties are a function not only of composition, but of degree of exposure on the lunar surface as well. In order to accurately assess the compositional properties of the lunar surface using remotely acquired visible and near-infrared spectroscopic data, it is thus necessary either (1) to compare optical properties only of soils characterized by similar degrees of exposure or (2) to otherwise normalize or remove the optical effects due to exposure. Laboratory spectroscopic data for lunar soils are used to develop and test remote spectrocopic methods for determining degree of exposure and for distinguishing between the optical effects due to exposure and those due to composition. A method employing a ratio between reflectances within and outside of the 1 micrometer Fe(2+) crystal field absorption band was developed for remotely identifying highland soils that have reached a steady-state maturity. The relative optical properties of these soils are a function solely of composition and as such can be directly compared. Spectroscopic techniques for accurate quantitative determination of iron content for lunar highland soils are investigated as well. It is shown that approximations of the 1 micrometer Fe(2+) absorption band depth using few to several channel multispectral data or spectroscopic data of inadequate spectral range cannot be used with confidence for compositional analysis. However, band depth measurements derived from continuum-removed high spectral resolution data can be used to calculate the weight percent FeO and relative proportion of iron-bearing silicates in mature lunar highland and mare/highland mixture soils. A preliminary effort to calibrate telescopic band depth to laboratory soil measurements is described.

  13. A Systematic Method For Tracer Test Analysis: An Example Using Beowawe Tracer Data

    SciTech Connect

    G. Michael Shook

    2005-01-01

    Quantitative analysis of tracer data using moment analysis requires a strict adherence to a set of rules which include data normalization, correction for thermal decay, deconvolution, extrapolation, and integration. If done correctly, the method yields specific information on swept pore volume, flow geometry and fluid velocity, and an understanding of the nature of reservoir boundaries. All calculations required for the interpretation can be done in a spreadsheet. The steps required for moment analysis are reviewed in this paper. Data taken from the literature is used in an example calculation.

  14. Determining spectroscopic redshifts by using k nearest neighbor regression. I. Description of method and analysis

    NASA Astrophysics Data System (ADS)

    Kügler, S. D.; Polsterer, K.; Hoecker, M.

    2015-04-01

    Context. In astronomy, new approaches to process and analyze the exponentially increasing amount of data are inevitable. For spectra, such as in the Sloan Digital Sky Survey spectral database, usually templates of well-known classes are used for classification. In case the fitting of a template fails, wrong spectral properties (e.g. redshift) are derived. Validation of the derived properties is the key to understand the caveats of the template-based method. Aims: In this paper we present a method for statistically computing the redshift z based on a similarity approach. This allows us to determine redshifts in spectra for emission and absorption features without using any predefined model. Additionally, we show how to determine the redshift based on single features. As a consequence we are, for example, able to filter objects that show multiple redshift components. Methods: The redshift calculation is performed by comparing predefined regions in the spectra and individually applying a nearest neighbor regression model to each predefined emission and absorption region. Results: The choice of the model parameters controls the quality and the completeness of the redshifts. For ?90% of the analyzed 16 000 spectra of our reference and test sample, a certain redshift can be computed that is comparable to the completeness of SDSS (96%). The redshift calculation yields a precision for every individually tested feature that is comparable to the overall precision of the redshifts of SDSS. Using the new method to compute redshifts, we could also identify 14 spectra with a significant shift between emission and absorption or between emission and emission lines. The results already show the immense power of this simple machine-learning approach for investigating huge databases such as the SDSS.

  15. Determining uranium speciation in contaminated soils by molecular spectroscopic methods: Examples from the Uranium in Soils Integrated Demonstration

    SciTech Connect

    Allen, P.G.; Berg, J.M.; Chisholm-Brause, C.J.; Conradson, S.D.; Donohoe, R.J.; Morris, D.E.; Musgrave, J.A.; Tait, C.D.

    1994-03-01

    The US Department of Energy`s former uranium production facility located at Fernald, OH (18 mi NW of Cincinnati) is the host site for an Integrated Demonstration for remediation of uranium-contaminated soils. A wide variety of source terms for uranium contamination have been identified reflecting the diversity of operations at the facility. Most of the uranium contamination is contained in the top {approximately}1/2 m of soil, but uranium has been found in perched waters indicating substantial migration. In support of the development of remediation technologies and risk assessment, we are conducting uranium speciation studies on untreated and treated soils using molecular spectroscopies. Untreated soils from five discrete sites have been analyzed. We have found that {approximately}80--90% of the uranium exists as hexavalent UO{sub 2}{sup 2+} species even though many source terms consisted of tetravalent uranium species such as UO{sub 2}. Much of the uranium exists as microcrystalline precipitates (secondary minerals). There is also clear evidence for variations in uranium species from the microscopic to the macroscopic scale. However, similarities in speciation at sites having different source terms suggest that soil and groundwater chemistry may be as important as source term in defining the uranium speciation in these soils. Characterization of treated soils has focused on materials from two sites that have undergone leaching using conventional extractants (e.g., carbonate, citrate) or novel chelators such as Tiron. Redox reagents have also been used to facilitate the leaching process. Three different classes of treated soils have been identified based on the speciation of uranium remaining in the soils. In general, the effective treatments decrease the total uranium while increasing the ratio of U(IV) to U(VI) species.

  16. A rapid Fourier-transform infrared (FTIR) spectroscopic method for direct quantification of paracetamol content in solid pharmaceutical formulations.

    PubMed

    Mallah, Muhammad Ali; Sherazi, Syed Tufail Hussain; Bhanger, Muhammad Iqbal; Mahesar, Sarfaraz Ahmed; Bajeer, Muhammad Ashraf

    2015-04-15

    A transmission FTIR spectroscopic method was developed for direct, inexpensive and fast quantification of paracetamol content in solid pharmaceutical formulations. In this method paracetamol content is directly analyzed without solvent extraction. KBr pellets were formulated for the acquisition of FTIR spectra in transmission mode. Two chemometric models: simple Beer's law and partial least squares employed over the spectral region of 1800-1000 cm(-1) for quantification of paracetamol content had a regression coefficient of (R(2)) of 0.999. The limits of detection and quantification using FTIR spectroscopy were 0.005 mg g(-(1) and 0.018 mg g(-1), respectively. Study for interference was also done to check effect of the excipients. There was no significant interference from the sample matrix. The results obviously showed the sensitivity of transmission FTIR spectroscopic method for pharmaceutical analysis. This method is green in the sense that it does not require large volumes of hazardous solvents or long run times and avoids prior sample preparation. PMID:25659814

  17. Mining unusual and rare stellar spectra from large spectroscopic survey data sets using the outlier-detection method

    NASA Astrophysics Data System (ADS)

    Wei, Peng; Luo, Ali; Li, Yinbi; Pan, Jingchang; Tu, Liangping; Jiang, Bin; Kong, Xiao; Shi, Zhixin; Yi, Zhenping; Wang, Fengfei; Liu, Jie; Zhao, Yongheng

    2013-05-01

    The large number of spectra obtained from sky surveys such as the Sloan Digital Sky Survey (SDSS) and the survey executed by the Large sky Area Multi-Object fibre Spectroscopic Telescope (LAMOST, also called GuoShouJing Telescope) provide us with opportunities to search for peculiar or even unknown types of spectra. In response to the limitations of existing methods, a novel outlier-mining method, the Monte Carlo Local Outlier Factor (MCLOF), is proposed in this paper, which can be used to highlight unusual and rare spectra from large spectroscopic survey data sets. The MCLOF method exposes outliers automatically and efficiently by marking each spectrum with a number, i.e. using outlier index as a flag for an unusual and rare spectrum. The Local Outlier Factor (LOF) represents how unusual and rare a spectrum is compared with other spectra and the Monte Carlo method is used to compute the global LOF for each spectrum by randomly selecting samples in each independent iteration. Our MCLOF method is applied to over half a million stellar spectra (classified as STAR by the SDSS Pipeline) from the SDSS data release 8 (DR8) and a total of 37 033 spectra are selected as outliers with signal-to-noise ratio (S/N) ? 3 and outlier index ?0.85. Some of these outliers are shown to be binary stars, emission-line stars, carbon stars and stars with unusual continuum. The results show that our proposed method can efficiently highlight these unusual spectra from the survey data sets. In addition, some relatively rare and interesting spectra are selected, indicating that the proposed method can also be used to mine rare, even unknown, spectra. The proposed method can be applicable not only to spectral survey data sets but also to other types of survey data sets. The spectra of all peculiar objects selected by our MCLOF method are available from a user-friendly website: http://sciwiki.lamost.org/Miningdr8/.

  18. Mesh Deformation Based on Fully Stressed Design: The Method and Two-Dimensional Examples

    NASA Technical Reports Server (NTRS)

    Hsu, Su-Yuen; Chang, Chau-Lyan

    2007-01-01

    Mesh deformation in response to redefined boundary geometry is a frequently encountered task in shape optimization and analysis of fluid-structure interaction. We propose a simple and concise method for deforming meshes defined with three-node triangular or four-node tetrahedral elements. The mesh deformation method is suitable for large boundary movement. The approach requires two consecutive linear elastic finite-element analyses of an isotropic continuum using a prescribed displacement at the mesh boundaries. The first analysis is performed with homogeneous elastic property and the second with inhomogeneous elastic property. The fully stressed design is employed with a vanishing Poisson s ratio and a proposed form of equivalent strain (modified Tresca equivalent strain) to calculate, from the strain result of the first analysis, the element-specific Young s modulus for the second analysis. The theoretical aspect of the proposed method, its convenient numerical implementation using a typical linear elastic finite-element code in conjunction with very minor extra coding for data processing, and results for examples of large deformation of two-dimensional meshes are presented in this paper. KEY WORDS: Mesh deformation, shape optimization, fluid-structure interaction, fully stressed design, finite-element analysis, linear elasticity, strain failure, equivalent strain, Tresca failure criterion

  19. Fiber optic spectroscopic digital imaging sensor and method for flame properties monitoring

    DOEpatents

    Zelepouga, Serguei A. (Hoffman Estates, IL); Rue, David M. (Chicago, IL); Saveliev, Alexei V. (Chicago, IL)

    2011-03-15

    A system for real-time monitoring of flame properties in combustors and gasifiers which includes an imaging fiber optic bundle having a light receiving end and a light output end and a spectroscopic imaging system operably connected with the light output end of the imaging fiber optic bundle. Focusing of the light received by the light receiving end of the imaging fiber optic bundle by a wall disposed between the light receiving end of the fiber optic bundle and a light source, which wall forms a pinhole opening aligned with the light receiving end.

  20. Spectroscopic aspects of differential method for sounding gas composition of the atmosphere

    NASA Technical Reports Server (NTRS)

    Zuev, V. V.; Ippolitov, I. I.; Ponomarev, Y. N.

    1986-01-01

    The problems concerning the dynamics of populations of the sounded atmospheric gas molecule levels taking into account the nonmonochromatic character of radiation, durations of exciting and sounding pulses, rates of relaxation of excited vibration-rotation states population along different channels in a natural multicomponent mixture of gases and air were investigated. The problems of spectroscopic software, completeness and accuracy of the initial spectroscopic information, information on channels and rates of relaxation from the viewpoint of developing specific schemes of sounding are discussed. The values of deviations of vibration-rotation level populations of some atmospheric molecules from their equilibrium value at simultaneous action of double frequency radiation on the sounding path and the corresponding dynamic variation of lidar return amplitude were estimated. The importance of nonlinear spectrosopic effects in the lidar return value variation at sounding radiation frequency equaling the resonance frequency of vibration-rotation transition in the problem on sounding the humidity profiles and concentrations of gaseous pollutants was also estimated.

  1. Inclusion interaction of chloramphenicol and heptakis (2,6-di- O-methyl)-?-cyclodextrin: Phase solubility and spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Shi, Jie-Hua; Zhou, Ya-fang

    2011-12-01

    The inclusion interaction between chloramphenicol and heptakis (2,6-di- O-methyl)-?-cyclodextrin (DMBCD) had been investigated by phase solubility and spectroscopic methods such as UV-vis spectroscopy, circular dichroism, Fourier transform infrared (FT-IR) spectroscopy, proton nuclear magnetic resonance spectroscopy ( 1H NMR) as well as 2D-ROESY spectra. Phase solubility analysis showed A L-type diagram with DMBCD, which suggested the formation of 1:1 inclusion complex of DMBCD with chloramphenicol. The estimated stability constant ( Ks) of the inclusion complex of chloramphenicol with DMBCD is 493 M -1 at 293 K. The solubility enhancement of chloramphenicol in the presence of DMBCD is stronger than that in the presence of ?-CD, HP-?-CD and M-?-CD. The results obtained by spectroscopic methods showed that the nitrophenyl moiety of chloramphenicol is deeply inserted into inner cavity of DMBCD from the narrow rim of DMBCD, which the inclusion model of chloramphenicol with DMBCD differs from that with ?-CD.

  2. Structural, spectroscopic, and magnetic properties of Eu3+-doped GdVO4 nanocrystals synthesized by a hydrothermal method.

    PubMed

    Szczeszak, Agata; Grzyb, Tomasz; ?niadecki, Zbigniew; Andrzejewska, Nina; Lis, Stefan; Matczak, Micha?; Nowaczyk, Grzegorz; Jurga, Stefan; Idzikowski, Bogdan

    2014-12-01

    New interesting aspects of the spectroscopic properties, magnetism, and method of synthesis of gadolinium orthovanadates doped with Eu(3+) ions are discussed. Gd(1-x)Eu(x)VO4 (x = 0, 0.05, 0.2) bifunctional luminescent materials with complex magnetic properties were synthesized by a microwave-assisted hydrothermal method. Products were formed in situ without previous precipitation. The crystal structures and morphologies of the obtained nanomaterials were analyzed by X-ray diffraction and transmission and scanning electron microscopy. Crystallographic data were analyzed using Rietveld refinement. The products obtained were nanocrystalline with average grain sizes of 70-80 nm. The qualitative and quantitative elemental composition as well as mapping of the nanocrystals was proved using energy-dispersive X-ray spectroscopy. The spectroscopic properties of red-emitting nanophosphors were characterized by their excitation and emission spectra and luminescence decays. Magnetic measurements were performed by means of vibrating sample magnetometry. GdVO4 and Gd0.8Eu0.2VO4 exhibited paramagnetic behavior with a weak influence of antiferromagnetic couplings between rare-earth ions. In the substituted sample, an additional magnetic contribution connected with the population of low-lying excited states of europium was observed. PMID:25383487

  3. Determining uranium speciation in Fernald soils by molecular spectroscopic methods. FY 1993 progress report

    SciTech Connect

    Allen, P.G.; Berg, J.M.; Crisholm-Brause, C.J.; Conradson, S.D.; Donohoe, R.J.; Morris, D.E.; Musgrave, J.A.; Tait, C.D.

    1994-07-01

    This progress report describes new experimental results and interpretations for data collected from October 1, 1992, through September 30, 1993, as part of the Characterization Task of the Uranium in Soils Integrated Demonstration of the Office of Technology Development, Office of Environmental Restoration and Waste Management of the US Department of Energy. X-ray absorption, optical luminescence, and Raman vibrational spectroscopies were used to determine uranium speciation in contaminated soils from the US DOE`s former uranium production facility at Fernald, Ohio. These analyses were carried out both before and after application of one of the various decontamination technologies being developed within the Integrated Demonstration. This year the program focused on characterization of the uranium speciation remaining in the soils after decontamination treatment. X-ray absorption and optical luminescence spectroscopic data were collected for approximately 40 Fernald soil samples, which were treated by one or more of the decontamination technologies.

  4. Rapid and sensitive determination of proteins with Eriochrome Red in the presence of anionic surfactant by multi-spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Bian, Yongru; Cai, Changqun; Gong, Hang; Chen, Xiaoming

    2010-10-01

    A new high-sensitivity detection of protein assay at the nanogram level is proposed based on multi-spectroscopic methods including resonance light scattering (RLS), atomic force microscopy (AFM), ultraviolet spectra (UV) and fluorescence spectra etc. Under the optimum conditions, the amplified RLS signals of anionic azo dyes Eriochrome Red B (ERB) in the presence of anionic surfactant sodium dodecyl sulphonate (SDS) was in proportion to the concentration of proteins in the range of 0.0-3.5 mg L -1 and 3.5-12.5 mg L -1 for bovine serum albumin (BSA), 0.0-2.0 mg L -1 and 2.0-8.0 mg L -1 for human serum albumin (HSA). The detection limits were 4.2 ng mL -1 and 2.7 ng mL -1, respectively. The method was satisfactorily applied to the measurement of total protein in human serum samples and a high-sensitivity was achieved.

  5. Studies on the interaction of apigenin with calf thymus DNA by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Zhang, Shufang; Sun, Xuejun; Kong, Rongmei; Xu, Mingming

    2015-02-01

    The interaction between apigenin and calf thymus deoxyribonucleic acid (ctDNA) in a pH 7.4 Tris-HCl buffer solution was investigated by UV-Vis spectroscopy, fluorescence spectroscopy, DNA melting techniques, and viscosity measurements. It was found that apigenin molecules could intercalate into the base pairs of DNA, forming a apigenin-DNA complex with a binding constant of K310K = 6.4 × 104 L mol-1. The thermodynamic parameters enthalpy change (?H), entropy change (?S) and Gibbs free energy (?G) were calculated to be 7.36 × 104 J mol-1, 329 J K-1 mol-1 and -2.84 × 104 J mol-1 at 310 K, respectively. Hydrophobic interaction was the predominant intermolecular force in stabilizing the apigenin-DNA complex. Thermal denaturation study suggested that the stabilization of the ctDNA helix was increased when the apigenin binding to ctDNA as indicated by the increase in thermal denaturation temperature of ctDNA at around 5.0 °C in the presence of apigenin. Spectroscopic techniques together with melting techniques and viscosity determination provided evidences of intercalation mode of binding for the interaction between apigenin and ctDNA.

  6. Detection of Hg2+ in water environment by fluorescence spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Li, Zhen; Zhang, Jinsong; Hu, Hong; Wan, Ruyi; Yao, Youwei

    2015-08-01

    Inorganic mercury (Hg2+) produces toxic effects even at very low concentration. High sensitive fluorescent probes for Hg2+ detection has been researched and synthesized. A fluorescence detection system is built for Hg2+ detection in water environment with fluorescent probes as the detection reagent. Fiber coupled LED with high brightness is developed and used as excitation light source. And the optimized excitation wavelength is about 520 nm. The measurements of fluorescence spectra is obtained by means of optical fiber spectroscopic techniques. Fluorescence detection experiments are carried out for a range of different concentrations of Hg2+ in aqueous solutions. The center wavelength of the fluorescence spectra is about 580 nm which is unchanged in the experiments. Relationship between Hg2+ concentrations and the fluorescence intensity is studied. A positive correlation exists between the intensity of fluorescence spectrum and the concentrations of Hg2+. The fluorescence intensity grows with increasing the concentration of Hg2+ for the same excitation light. When the concentration of Hg2+ is high enough, the fluorescence intensity increases slowly. And a numerical model is built for the concentration calculating. The detection limit is 0.005 ?mol/L in the experiments. The Hg2+ detection system reported has many advantages such as small size, rapid response, high-sensitivity, and can be used for on-site testing of the water quality.

  7. [Spectroscopic methods applied to component determination and species identification for coffee].

    PubMed

    Chen, Hua-zhou; Xu, Li-li; Qin, Qiang

    2014-06-01

    Spectroscopic analysis was applied to the determination of the nutrient quality of ground, instant and chicory coffees. By using inductively coupled plasma atomic emission spectrometry (ICP-ES), nine mineral elements were determined in solid coffee samples. Caffeine was determined by ultraviolet (UV) spectrometry and organic matter was investigated by Fourier transform infrared (FTIR) spectroscopy. Oxidation-reduction titration was utilized for measuring the oxalate. The differences between ground coffee and instant coffee was identified on the basis of the contents of caffeine, oxalate and mineral elements. Experimental evidence showed that, caffeine in instant coffee was 2-3 times higher than in ground coffee. Oxalate in instant coffee was significantly higher in ground coffee. Mineral elements of Mg, P and Zn in ground coffee is lower than in instant coffee, while Cu is several times higher. The mineral content in chicory coffee is overall lower than the instant coffee. In addition, we determined the content of Ti for different types of coffees, and simultaneously detected the elements of Cu, Ti and Zn in chicory coffee. As a fast detection technique, FTIR spectroscopy has the potential of detecting the differences between ground coffee and instant coffee, and is able to verify the presence of caffeine and oxalate. PMID:25358189

  8. Spectroscopic analysis of diphosphatriazolate anion (P2N3-) by coupled-cluster methods as a step toward N5-

    NASA Astrophysics Data System (ADS)

    Jin, Yifan; Perera, Ajith; Bartlett, Rodney J.

    2015-11-01

    The long sought N5- is a step from the recently synthesized aromatic pentagonal diphosphatriazolate anion (P2N3-). As accurate spectroscopic properties of N5- are only known from theoretical calculations, this manuscript demonstrates the accuracy of the computed P2N3- spectra (IR, Raman, and NMR) obtained from coupled-cluster methods [CCSD or CCSD(T)] compared to experiment, eliminating any ambiguities of the prior density functional theory (DFT) results. Excited and ionized state calculations from EOM-CCSD(T) and IP-EOM-CCSD offer predictions of those additional properties. Differences between P2N3- and N5- arise primarily due to the positive electron affinities of P2, which cause very different potential energy surfaces.

  9. Properties of CO/sub 2/ laser produced long-life plasmas observed by x-ray spectroscopic methods

    SciTech Connect

    Daido, H.; Nishihara, K.; Mima, K.; Kitagawa, Y.; Nakai, S.; Yamanaka, C.; Hasegawa, A.

    1988-03-01

    We present the properties of shell confinement long-life plasmas produced by a CO/sub 2/ laser. The temperature measurement for parylene shell targets based on the x-ray spectroscopic method gives the electron temperature of more than 500 eV at the center of a 1-mm-diam target. An enchanced confinement time is obtained in a thick gold shell (100 ..mu..m thick) target coated internally with parylene. The duration of the x ray emitted from the hot core in a 3-mm-diam target of this type is 34 ns, while the laser pulse duration is 1 ns. The long duration of the x-ray manifests the hot core plasma lifetime; the observed duration presents a strong evidence of thermal insulation by the self-generated magnetic field.

  10. Measuring maps graphical density via digital image processing method on the example of city maps

    NASA Astrophysics Data System (ADS)

    Ciolkosz-Styk, A.; Styk, A.

    2012-06-01

    During the centuries the main problem on mapping was to obtain the sufficient and reliable source data; presently, an appropriate selection of the desired information from the deluge of available data I a problem. An availability of large amount of data induces to transfer the possibly rich information by mean of map. It often results in overloading the cartographic documents, that is why they become less communicative and difficult to read. This situation is well illustrated by the example of city maps which are the most commonly used and thus the most frequently published cartographic products. Many user groups with different needs as well as preparation to read maps use these high volume publications. Therefore, the maps communication effectiveness problem is of particular importance. The city maps are the most complex cartographic presentations, because the presented areas are the places with the greatest concentration of different kinds of objects and forms of human activity arising from the civilization development. Conveying these specific features on the city maps leads to the problem of selecting the most relevant elements of content in terms of user's needs, since presenting all objects and their characteristics is impossible if the city map readability is to be kept. Although complexity has been the cartographers' object of interest for many years, because it exerts an impact on readability and effectiveness of cartographic documents, none of the measures used so far may be applied for automatic determination of complexity of such graphically complicated objects as city maps. Therefore a novel approach was needed for these applications. For that purpose digital image processing techniques have been proposed and successfully applied by the authors. The analysis of the spatial distribution of the objects' edges on the map surface, calculated using continuous wavelet transform, is the basis of the proposed measure. The method allows for comparison of complexity of city maps loaded by different type of graphical elements (point signatures, lines, text, etc.). Extended analyses of selected cartographic materials proved the usability of the method for quantitative estimation of city map complexity via formal index

  11. Development of new UV-vis spectroscopic microwave-assisted method for determination of glucose in pharmaceutical samples.

    PubMed

    Mabood, Fazal; Hussain, Z; Haq, H; Arian, M B; Boqué, R; Khan, K M; Hussain, K; Jabeen, F; Hussain, J; Ahmed, M; Alharasi, A; Naureen, Z; Hussain, H; Khan, A; Perveen, S

    2016-01-15

    A new UV-Visible spectroscopic method assisted with microwave for the determination of glucose in pharmaceutical formulations was developed. In this study glucose solutions were oxidized by ammonium molybdate in the presence of microwave energy and reacted with aniline to produce a colored solution. Optimum conditions of the reaction including wavelength, temperature, and pH of the medium and relative concentration ratio of the reactants were investigated. It was found that the optimal wavelength for the reaction is 610nm, the optimal reaction time is 80s, the optimal reaction temperature is 160°C, the optimal reaction pH is 4, and the optimal concentration ratio aniline/ammonium molybdate solution was found to be 1:1. The limits of detection and quantification of the method are 0.82 and 2.75ppm for glucose solution, respectively. The use of microwaves improved the speed of the method while the use of aniline improved the sensitivity of the method by shifting the wavelength. PMID:26312738

  12. Development of new UV-vis spectroscopic microwave-assisted method for determination of glucose in pharmaceutical samples

    NASA Astrophysics Data System (ADS)

    Mabood, Fazal; Hussain, Z.; Haq, H.; Arian, M. B.; Boqué, R.; Khan, K. M.; Hussain, K.; Jabeen, F.; Hussain, J.; Ahmed, M.; Alharasi, A.; Naureen, Z.; Hussain, H.; Khan, A.; Perveen, S.

    2016-01-01

    A new UV-Visible spectroscopic method assisted with microwave for the determination of glucose in pharmaceutical formulations was developed. In this study glucose solutions were oxidized by ammonium molybdate in the presence of microwave energy and reacted with aniline to produce a colored solution. Optimum conditions of the reaction including wavelength, temperature, and pH of the medium and relative concentration ratio of the reactants were investigated. It was found that the optimal wavelength for the reaction is 610 nm, the optimal reaction time is 80 s, the optimal reaction temperature is 160 °C, the optimal reaction pH is 4, and the optimal concentration ratio aniline/ammonium molybdate solution was found to be 1:1. The limits of detection and quantification of the method are 0.82 and 2.75 ppm for glucose solution, respectively. The use of microwaves improved the speed of the method while the use of aniline improved the sensitivity of the method by shifting the wavelength.

  13. Natural and Manufactured Tools for Tool Study ACTUAL EXAMPLES OF THE SCIENTIFIC METHOD

    E-print Network

    (A child would be trained either with, for example, the "y" stick or the putty knife.) 2. Using the given tool for an arbitrary action or to accomplish a task (Each child is assigned before coming in to be trained with either the arbitrary actions or the apparatus.) Stroop Study: 1. Video of action or video

  14. Comparing Extreme Members is a Low-Power Method of Comparing Groups: An Example Using Sex Differences in Chess Performance

    E-print Network

    Chabris, Christopher F.

    Comparing Extreme Members is a Low-Power Method of Comparing Groups: An Example Using Sex). It is true that no woman has ever come close to winning the world chess championship, and that men vastly of sex differences in achievement is equally salient in other fields where more men reach the top levels

  15. Flow cytometry for intracellular SPION quantification: specificity and sensitivity in comparison with spectroscopic methods

    PubMed Central

    Friedrich, Ralf P; Janko, Christina; Poettler, Marina; Tripal, Philipp; Zaloga, Jan; Cicha, Iwona; Dürr, Stephan; Nowak, Johannes; Odenbach, Stefan; Slabu, Ioana; Liebl, Maik; Trahms, Lutz; Stapf, Marcus; Hilger, Ingrid; Lyer, Stefan; Alexiou, Christoph

    2015-01-01

    Due to their special physicochemical properties, iron nanoparticles offer new promising possibilities for biomedical applications. For bench to bedside translation of super-paramagnetic iron oxide nanoparticles (SPIONs), safety issues have to be comprehensively clarified. To understand concentration-dependent nanoparticle-mediated toxicity, the exact quantification of intracellular SPIONs by reliable methods is of great importance. In the present study, we compared three different SPION quantification methods (ultraviolet spectrophotometry, magnetic particle spectroscopy, atomic adsorption spectroscopy) and discussed the shortcomings and advantages of each method. Moreover, we used those results to evaluate the possibility to use flow cytometric technique to determine the cellular SPION content. For this purpose, we correlated the side scatter data received from flow cytometry with the actual cellular SPION amount. We showed that flow cytometry provides a rapid and reliable method to assess the cellular SPION content. Our data also demonstrate that internalization of iron oxide nanoparticles in human umbilical vein endothelial cells is strongly dependent to the SPION type and results in a dose-dependent increase of toxicity. Thus, treatment with lauric acid-coated SPIONs (SEONLA) resulted in a significant increase in the intensity of side scatter and toxicity, whereas SEONLA with an additional protein corona formed by bovine serum albumin (SEONLA-BSA) and commercially available Rienso® particles showed only a minimal increase in both side scatter intensity and cellular toxicity. The increase in side scatter was in accordance with the measurements for SPION content by the atomic adsorption spectroscopy reference method. In summary, our data show that flow cytometry analysis can be used for estimation of uptake of SPIONs by mammalian cells and provides a fast tool for scientists to evaluate the safety of nanoparticle products. PMID:26170658

  16. Example value-impact analysis of non-destructive examination methods used for inservice inspection of BWR piping

    SciTech Connect

    Tabatabai, A.S.; Simonen, F.A.

    1985-12-01

    This paper describes work recently completed at Pacific Northwest Laboratory (PNL) to use value-impact (V/I) analysis methods to help guide research to improve the effectiveness of inservice inspection (ISI) procedures at nuclear power plants. The example developed at PNL uses the results of probabilistic fracture mechanics and probabilistic risk analysis (PRA) studies to compare three generic categories of non-destructive examination (NDE) methods. These NDE methods are used to detect possible pipe cracks such as those induced by intergranular stress corrosion (IGSCC). The results of the analysis of this example include (1) quantification of the effectiveness of ISI in increasing plant safety in terms of reduction in core-melt frequency, (2) estimates of the industry cost of performing ISI, (3) estimates of radiation exposures to plant personnel as a result of performing ISI, and (4) potential areas of improvement in the NDE and ISI process.

  17. A quantitative solid-state Raman spectroscopic method for control of fungicides.

    PubMed

    Ivanova, Bojidarka; Spiteller, Michael

    2012-07-21

    A new analytical procedure using solid-state Raman spectroscopy within the THz-region for the quantitative determination of mixtures of different conformations of trifloxystrobin (EE, EZ, ZE and ZZ), tebuconazole (1), and propiconazole (2) as an effective method for the fungicide product quality monitoring programmes and control has been developed and validated. The obtained quantities were controlled independently by the validated hybrid HPLC electrospray ionization (ESI) tandem mass spectrometric (MS) and matrix-assisted laser desorption/ionization (MALDI) MS methods in the condensed phase. The quantitative dependences were obtained on the twenty binary mixtures of the analytes and were further tested on the three trade fungicide products, containing mixtures of trifloxystrobin-tebuconazole and trifloxystrobin-propiconazole, as an emissive concentrate or water soluble granules of the active ingredients. The present methods provided sufficient sensitivity as reflected by the metrologic quantities, evaluating the concentration limit of detection (LOD) and quantification (LOQ), linear limit (LL), measurement accuracy and precision, true quantity value, trueness of measurement and more. PMID:22679621

  18. Comparison of methods used to estimate conventional undiscovered petroleum resources: World examples

    USGS Publications Warehouse

    Ahlbrandt, T.S.; Klett, T.R.

    2005-01-01

    Various methods for assessing undiscovered oil, natural gas, and natural gas liquid resources were compared in support of the USGS World Petroleum Assessment 2000. Discovery process, linear fractal, parabolic fractal, engineering estimates, PETRIMES, Delphi, and the USGS 2000 methods were compared. Three comparisons of these methods were made in: (1) the Neuquen Basin province, Argentina (different assessors, same input data); (2) provinces in North Africa, Oman, and Yemen (same assessors, different methods); and (3) the Arabian Peninsula, Arabian (Persian) Gulf, and North Sea (different assessors, different methods). A fourth comparison (same assessors, same assessment methods but different geologic models), between results from structural and stratigraphic assessment units in the North Sea used only the USGS 2000 method, and hence compared the type of assessment unit rather than the method. In comparing methods, differences arise from inherent differences in assumptions regarding: (1) the underlying distribution of the parent field population (all fields, discovered and undiscovered), (2) the population of fields being estimated; that is, the entire parent distribution or the undiscovered resource distribution, (3) inclusion or exclusion of large outlier fields; (4) inclusion or exclusion of field (reserve) growth, (5) deterministic or probabilistic models, (6) data requirements, and (7) scale and time frame of the assessment. Discovery process, Delphi subjective consensus, and the USGS 2000 method yield comparable results because similar procedures are employed. In mature areas such as the Neuquen Basin province in Argentina, the linear and parabolic fractal and engineering methods were conservative compared to the other five methods and relative to new reserve additions there since 1995. The PETRIMES method gave the most optimistic estimates in the Neuquen Basin. In less mature areas, the linear fractal method yielded larger estimates relative to other methods. A geologically based model, such as one using the total petroleum system approach, is preferred in that it combines the elements of petroleum source, reservoir, trap and seal with the tectono-stratigraphic history of basin evolution with petroleum resource potential. Care must be taken to demonstrate that homogeneous populations in terms of geology, geologic risk, exploration, and discovery processes are used in the assessment process. The USGS 2000 method (7th Approximation Model, EMC computational program) is robust; that is, it can be used in both mature and immature areas, and provides comparable results when using different geologic models (e.g. stratigraphic or structural) with differing amounts of subdivisions, assessment units, within the total petroleum system. ?? 2005 International Association for Mathematical Geology.

  19. Chemical, Thermal and Spectroscopic Methods to Assess Biodegradation of Winery-Distillery Wastes during Composting

    PubMed Central

    Torres-Climent, A.; Gomis, P.; Martín-Mata, J.; Bustamante, M. A.; Marhuenda-Egea, F. C.; Pérez-Murcia, M. D.; Pérez-Espinosa, A.; Paredes, C.; Moral, R.

    2015-01-01

    The objective of this work was to study the co-composting process of wastes from the winery and distillery industry with animal manures, using the classical chemical methods traditionally used in composting studies together with advanced instrumental methods (thermal analysis, FT-IR and CPMAS 13C NMR techniques), to evaluate the development of the process and the quality of the end-products obtained. For this, three piles were elaborated by the turning composting system, using as raw materials winery-distillery wastes (grape marc and exhausted grape marc) and animal manures (cattle manure and poultry manure). The classical analytical methods showed a suitable development of the process in all the piles, but these techniques were ineffective to study the humification process during the composting of this type of materials. However, their combination with the advanced instrumental techniques clearly provided more information regarding the turnover of the organic matter pools during the composting process of these materials. Thermal analysis allowed to estimate the degradability of the remaining material and to assess qualitatively the rate of OM stabilization and recalcitrant C in the compost samples, based on the energy required to achieve the same mass losses. FT-IR spectra mainly showed variations between piles and time of sampling in the bands associated to complex organic compounds (mainly at 1420 and 1540 cm-1) and to nitrate and inorganic components (at 875 and 1384 cm-1, respectively), indicating composted material stability and maturity; while CPMAS 13C NMR provided semi-quantitatively partition of C compounds and structures during the process, being especially interesting their variation to evaluate the biotransformation of each C pool, especially in the comparison of recalcitrant C vs labile C pools, such as Alkyl /O-Alkyl ratio. PMID:26418458

  20. Retrieval of terahertz spectroscopic signatures in the presence of rough surface scattering using wavelet methods

    NASA Astrophysics Data System (ADS)

    Arbab, M. H.; Winebrenner, D. P.; Thorsos, E. I.; Chen, A.

    2010-11-01

    Scattering of terahertz waves by surface roughness can obscure spectral signatures of chemicals at these frequencies. We demonstrate this effect using controlled levels of surface scattering on ?-lactose monohydrate pellets. Furthermore, we show an implementation of wavelet methods that can retrieve terahertz spectral information from rough surface targets. We use a multiresolution analysis of the rough-surface-scattered signal utilizing the maximal overlap discrete wavelet transform (MODWT) to extract the resonant signature of lactose. We present a periodic extension technique to circumvent the circular boundary conditions of MODWT, which can be robustly used in an automated terahertz stand-off detection device.

  1. Qualitative Methods Can Enrich Quantitative Research on Occupational Stress: An Example from One Occupational Group

    ERIC Educational Resources Information Center

    Schonfeld, Irvin Sam; Farrell, Edwin

    2010-01-01

    The chapter examines the ways in which qualitative and quantitative methods support each other in research on occupational stress. Qualitative methods include eliciting from workers unconstrained descriptions of work experiences, careful first-hand observations of the workplace, and participant-observers describing "from the inside" a particular…

  2. Identification of pyrazosulfuron-ethyl binding affinity and binding site subdomain IIA in human serum albumin by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Ding, Fei; Liu, Wei; Zhang, Xi; Wu, Li-Jun; Zhang, Li; Sun, Ying

    2010-03-01

    Pyrazosulfuron-ethyl (PY) is a sulfonylurea herbicide developed by DuPont which has been widely used for weed control in cereals. The determination of PY binding affinity and binding site in human serum albumin (HSA) by spectroscopic methods is the subject of this work. From the fluorescence emission, circular dichroism and three-dimensional fluorescence results, the interaction of PY with HSA caused secondary structure changes in the protein. Fluorescence data demonstrated that the quenching of HSA fluorescence by PY was the result of the formation of HSA-PY complex at 1:1 molar ratio, a static mechanism was confirmed to lead to the fluorescence quenching. Hydrophobic probe 8-anilino-1-naphthalenesulfonic acid (ANS) displacement results show that hydrophobic patches are the major sites for PY binding on HSA. The thermodynamic parameters ? H° and ? S° were calculated to be -36.32 kJ mol -1 and -35.91 J mol -1 K -1, which illustrated van der Waals forces and hydrogen bonds interactions were the dominant intermolecular force in stabilizing the complex. Also, site marker competitive experiments showed that the binding of PY to HSA took place primarily in subdomain IIA (Sudlow's site I). What presented in this paper binding research enriches our knowledge of the interaction between sulfonylurea herbicides and the physiologically important protein HSA.

  3. Identification of pyrazosulfuron-ethyl binding affinity and binding site subdomain IIA in human serum albumin by spectroscopic methods.

    PubMed

    Ding, Fei; Liu, Wei; Zhang, Xi; Wu, Li-Jun; Zhang, Li; Sun, Ying

    2010-03-01

    Pyrazosulfuron-ethyl (PY) is a sulfonylurea herbicide developed by DuPont which has been widely used for weed control in cereals. The determination of PY binding affinity and binding site in human serum albumin (HSA) by spectroscopic methods is the subject of this work. From the fluorescence emission, circular dichroism and three-dimensional fluorescence results, the interaction of PY with HSA caused secondary structure changes in the protein. Fluorescence data demonstrated that the quenching of HSA fluorescence by PY was the result of the formation of HSA-PY complex at 1:1 molar ratio, a static mechanism was confirmed to lead to the fluorescence quenching. Hydrophobic probe 8-anilino-1-naphthalenesulfonic acid (ANS) displacement results show that hydrophobic patches are the major sites for PY binding on HSA. The thermodynamic parameters DeltaH degrees and DeltaS degrees were calculated to be -36.32 kJ mol(-1) and -35.91 J mol(-1)K(-1), which illustrated van der Waals forces and hydrogen bonds interactions were the dominant intermolecular force in stabilizing the complex. Also, site marker competitive experiments showed that the binding of PY to HSA took place primarily in subdomain IIA (Sudlow's site I). What presented in this paper binding research enriches our knowledge of the interaction between sulfonylurea herbicides and the physiologically important protein HSA. PMID:20064739

  4. A spectroscopic method for identifying terrestrial biocarbonates and application to Mars

    NASA Astrophysics Data System (ADS)

    Blanco, A.; Orofino, V.; D'Elia, M.; Fonti, S.; Mastandrea, A.; Guido, A.; Russo, F.

    2011-06-01

    Searching for traces of extinct and/or extant life on Mars is one of the major objectives for remote-sensing and in situ exploration of the planet. In previous laboratory works we have investigated the infrared spectral modifications induced by thermal processing on different carbonate samples, in the form of fresh shells and fossils of different ages, whose biotic origin is easily recognizable. The goal was to discriminate them from their abiotic counterparts. In general, it is difficult to identify biotic signatures, especially when the organisms inducing the carbonate precipitation have low fossilization potential (i.e. microbes, bacteria, archaea). A wide variety of microorganisms are implicated in carbonate genesis, and their direct characterization is very difficult to evaluate by traditional methods, both in ancient sedimentary systems and even in recent environments. In the present work we apply our analysis to problematic carbonate samples, in which there is no clear evidence of controlled or induced biomineralization. This analysis indicates a very likely biotic origin of the aragonite samples under study, in agreement with the conclusion previously reported by Guido et al. (2007) who followed a completely different approach based on a complex set of sedimentary, petrographic, geochemical and biochemical analyses. We show that our method is reliable for discriminating between biotic and abiotic carbonates, and therefore it is a powerful tool in the search for life on Mars in the next generation of space missions to the planet.

  5. An Internet compendium of analytical methods and spectroscopic information for monomers and additives used in food packaging plastics.

    PubMed

    Gilbert, J; Simoneau, C; Cote, D; Boenke, A

    2000-10-01

    An internet website (http:¿cpf.jrc.it/smt/) has been produced as a means of dissemination of methods of analysis and supporting spectroscopic information on monomers and additives used for food contact materials (principally packaging). The site which is aimed primarily at assisting food control laboratories in the European Union contains analytical information on monomers, starting substances and additives used in the manufacture of plastics materials. A searchable index is provided giving PM and CAS numbers for each of 255 substances. For each substance a data sheet gives regulatory information, chemical structures, physico-chemical information and background information on the use of the substance in particular plastics, and the food packaging applications. For monomers and starting substances (155 compounds) the infra-red and mass spectra are provided, and for additives (100 compounds); additionally proton NMR are available for about 50% of the entries. Where analytical methods have been developed for determining these substances as residual amounts in plastics or as trace amounts in food simulants these methods are also on the website. All information is provided in portable document file (PDF) format which means that high quality copies can be readily printed, using freely available Adobe Acrobat Reader software. The website will in future be maintained and up-dated by the European Commission's Joint Research Centre (JRC) as new substances are authorized for use by the European Commission (DG-ENTR formerly DGIII). Where analytical laboratories (food control or other) require reference substances these can be obtained free-of-charge from a reference collection housed at the JRC and maintained in conjunction with this website compendium. PMID:11103275

  6. A method to derive vegetation distribution maps for pollen dispersion models using birch as an example

    NASA Astrophysics Data System (ADS)

    Pauling, A.; Rotach, M. W.; Gehrig, R.; Clot, B.

    2012-09-01

    Detailed knowledge of the spatial distribution of sources is a crucial prerequisite for the application of pollen dispersion models such as, for example, COSMO-ART (COnsortium for Small-scale MOdeling - Aerosols and Reactive Trace gases). However, this input is not available for the allergy-relevant species such as hazel, alder, birch, grass or ragweed. Hence, plant distribution datasets need to be derived from suitable sources. We present an approach to produce such a dataset from existing sources using birch as an example. The basic idea is to construct a birch dataset using a region with good data coverage for calibration and then to extrapolate this relationship to a larger area by using land use classes. We use the Swiss forest inventory (1 km resolution) in combination with a 74-category land use dataset that covers the non-forested areas of Switzerland as well (resolution 100 m). Then we assign birch density categories of 0%, 0.1%, 0.5% and 2.5% to each of the 74 land use categories. The combination of this derived dataset with the birch distribution from the forest inventory yields a fairly accurate birch distribution encompassing entire Switzerland. The land use categories of the Global Land Cover 2000 (GLC2000; Global Land Cover 2000 database, 2003, European Commission, Joint Research Centre; resolution 1 km) are then calibrated with the Swiss dataset in order to derive a Europe-wide birch distribution dataset and aggregated onto the 7 km COSMO-ART grid. This procedure thus assumes that a certain GLC2000 land use category has the same birch density wherever it may occur in Europe. In order to reduce the strict application of this crucial assumption, the birch density distribution as obtained from the previous steps is weighted using the mean Seasonal Pollen Index (SPI; yearly sums of daily pollen concentrations). For future improvement, region-specific birch densities for the GLC2000 categories could be integrated into the mapping procedure.

  7. Interaction Behavior Between Niclosamide and Pepsin Determined by Spectroscopic and Docking Methods.

    PubMed

    Guo, Liuqi; Ma, Xiaoli; Yan, Jin; Xu, Kailin; Wang, Qing; Li, Hui

    2015-11-01

    The interaction between niclosamide (NIC) and pepsin was investigated using multispectroscopic and molecular docking methods. Binding constant, number of binding sites, and thermodynamic parameters at different temperatures were measured. Results of fluorescence quenching and synchronous fluorescence spectroscopy in combination with three-dimensional fluorescence spectroscopy showed that changes occurred in the microenvironment of tryptophan residues and the molecular conformation of pepsin. Molecular interaction distance and energy-transfer efficiency between pepsin and NIC were determined based on Förster nonradiative energy-transfer mechanism. Furthermore, the binding of NIC inhibited pepsin activity in vitro. All these results indicated that NIC bound to pepsin mainly through hydrophobic interactions and hydrogen bonds at a single binding site. In conclusion, this study provided substantial molecular-level evidence that NIC could induce changes in pepsin structure and conformation. PMID:26410777

  8. Interaction between deferiprone and human serum albumin: multi-spectroscopic, electrochemical and molecular docking methods.

    PubMed

    Seyed Dorraji, M S; Panahi Azar, V; Rasoulifard, M H

    2014-11-20

    The interactions between deferiprone (DEP) and human serum albumin (HSA) have been investigated systematically by fluorescence, Circular dichroism (CD) spectroscopy, UV-Vis absorption spectroscopy, electrochemistry and molecular modeling methods. The fluorescence quenching observed is attributed to the formation of a complex between HSA and DEP, and the reverse temperature effect of the fluorescence quenching has been found and discussed. The thermodynamic parameters, enthalpy changes (?H) and entropy change (?S) were calculated, according to the Van't Hoff equation. These data suggested that hydrophobic interaction was the predominant intermolecular forces stabilizing the complex, which was in good agreement with the results of molecular modeling study. The primary binding pattern is determined by hydrophobic interaction occurring in Sudlow's site I of HSA. DEP could slightly change the secondary structure and induce unfolding of the polypeptides of protein. An average binding distance of ?2.88 nm has been determined on the basis of the Förster's resonance energy theory (FRET). PMID:25159837

  9. Vibrational spectroscopic methods for the overall quality analysis of washing powders.

    PubMed

    Bittner, L K; Schönbichler, S A; Schmutzler, M; Lutz, O M D; Huck, C W

    2016-02-01

    The aim of this study was to compare and evaluate the ability of near infrared- (NIR), Raman- and attenuated-total-reflection infrared (ATR-IR) spectroscopy as tools for the identification of washing powder brands as well as for an overall quantitative analysis of all ingredients of the analyzed laundry detergents. The laundry detergents used in this work were composed of 22 different ingredients. For this purpose, principal component analysis (PCA) cluster models and partial least-squares (PLS) regression models were developed and different data pre-processing algorithms such as standard-normal-variate (SNV), multiplicative scatter correction (MSC), first derivative BCAP (db1), second derivative smoothing (ds2), smoothing Savitzky Golay 9 points (sg9) as well as different normalization procedures such as normalization between 0 and 1 (n01), normalization unit length (nle) or normalization by closure (ncl) were applied to reduce the influence of systematic disturbances. The performance of the methods was evaluated by comparison of the number of principal components (PCs), regression coefficient (r), Bias, Standard error of prediction (SEP), ratio performance deviation (RPD) and range error ratio (RER) for each calibration model. For each of the 22 ingredients separate calibration models were developed. Raman spectroscopy was suitable for the analysis of only two ingredients (dye transfer inhibitor 1 and surfactant 6) and it was not possible to record all Raman spectra due to high fluorescence. NIR and ATR-IR are powerful methods to analyze washing detergents with low numbers of PCs being necessary, regression coefficients of only little below 1, small Biases and SEPs compared to the range and high RPDs and RERs. PMID:26653457

  10. Standard test method for nondestructive assay of special nuclear material holdup using Gamma-Ray spectroscopic methods

    E-print Network

    American Society for Testing and Materials. Philadelphia

    2007-01-01

    1.1 This test method describes gamma-ray methods used to nondestructively measure the quantity of 235U, or 239Pu remaining as holdup in nuclear facilities. Holdup occurs in all facilities where nuclear material is processed, in process equipment, in exhaust ventilation systems and in building walls and floors. 1.2 This test method includes information useful for management, planning, selection of equipment, consideration of interferences, measurement program definition, and the utilization of resources (1, 2, 3, 4). 1.3 The measurement of nuclear material hold up in process equipment requires a scientific knowledge of radiation sources and detectors, transmission of radiation, calibration, facility operations and error analysis. It is subject to the constraints of the facility, management, budget, and schedule; plus health and safety requirements; as well as the laws of physics. The measurement process includes defining measurement uncertainties and is sensitive to the form and distribution of the material...

  11. Studies of the interaction between Sudan I and bovine serum albumin by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Zhang, Ye-Zhong; Dai, Jie; Zhang, Xiao-Ping; Yang, Xi; Liu, Yi

    2008-10-01

    The interaction of Sudan I (SD) and bovine serum albumin (BSA) under physiological condition was investigated by the methods of fluorescence, UV-vis absorbance and circular dichroism (CD) spectroscopy. Fluorescence data revealed that the fluorescence quenching of BSA by SD was the result of the formation of BSA-SD complex, and the effective quenching constants ( Ka) were 4.457 × 10 4, 4.113 × 10 4, 3.642 × 10 4 and 3.488 × 10 4 L mol -1 at 292, 298, 304 and 310 K, respectively. The thermodynamic parameters, enthalpy change (? H) and entropy change (? S) for the reaction were calculated to be -10.76 kJ mol -1 and 53.97 J mol -1 K -1 according to van't Hoff equation. The results indicated that the hydrophobic force was the dominant intermolecular force in stabilizing the complex. The distance r between donor (BSA) and acceptor (SD) was obtained to be 4.59 nm according to Förster's non-radioactive energy transfer theory. After the addition of SD, the synchronous fluorescence spectral results showed that the hydrophobicity of amino acid residues increased and the CD spectral results showed that the ?-helix content of BSA decreased (from 63.60% to 50.17%). These revealed that the microenvironment and conformation of BSA were changed in the binding reaction.

  12. Investigation on interaction between Ligupurpuroside A and pepsin by spectroscopic and docking methods

    NASA Astrophysics Data System (ADS)

    Shen, Liangliang; Xu, Hong; Huang, Fengwen; Li, Yi; Xiao, Huafeng; Yang, Zhen; Hu, Zhangli; He, Zhendan; Zeng, Zheling; Li, Yinong

    2015-01-01

    Ligupurpuroside A is one of the major glycoside in Ku-Din-Cha, a type of Chinese functional tea. In order to better understand its digestion and metabolism in humans, the interaction between Ligupurpuroside A and pepsin has been investigated by fluorescence spectra, UV-vis absorption spectra and synchronous fluorescence spectra along with molecular docking method. The fluorescence experiments indicate that Ligupurpuroside A can effectively quench the intrinsic fluorescence of pepsin through a combined quenching way at the low concentration of Ligupurpuroside A, and a static quenching procedure at the high concentration. The binding constant, binding sites of Ligupurpuroside A with pepsin have been calculated. The thermodynamic analysis suggests that non-covalent reactions, including electrostatic force, hydrophobic interaction and hydrogen bond are the main forces stabilizing the complex. According to the Förster's non-radiation energy transfer theory, the binding distance between pepsin and Ligupurpuroside A was calculated to be 3.15 nm, which implies that energy transfer occurs between pepsin and Ligupurpuroside A. Conformation change of pepsin was observed from UV-vis absorption spectra and synchronous fluorescence spectra under experimental conditions. In addition, all these experimental results have been validated by the protein-ligand docking studies which show that Ligupurpuroside A is located in the cleft between the domains of pepsin.

  13. Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods

    NASA Astrophysics Data System (ADS)

    Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

    2015-11-01

    Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.

  14. Studies on the interactions of kaempferol to calcineurin by spectroscopic methods and docking.

    PubMed

    Lei, Hong; Qi, Yao; Jia, Zhi-Guang; Lin, Wei-Lin; Wei, Qun

    2009-08-01

    Kaempferol, in our previous study, was a new immunosuppressant on calcineurin (CN), the Ca(2+)/calmodulin (CaM)-dependent protein phosphatase. Here, we examined the interactions of kaempferol with CN by fluorescence spectroscopy (FS), circular dichroism spectroscopy (CD) and docking. Data of kaempferol with CN catalytic subunit (CN A) and its truncated mutant CNAa obtained by FS method showed that the binding stoichiometry of kaempferol/CN A was 1:1, catalytic domain of CN A was the concrete domain for kaempferol binding while other domains contributed a lot to this binding. Distances from kaempferol to each tryptophan (Trp) in CN A by energy transfer experiments and the subsequent docking study interestingly provided the same binding sites for kaempferol, which all located in the non-active site area of CN A catalytic domain, also consisted with our previous conclusion from CN activity assay. Furthermore, CD results showed a much tighter structure of CN A for the inhibitor binding; on the other hand, presence of Ca(2+) and Mn(2+) decreased kaempferol binding on CN A. PMID:19439201

  15. Fuzzy-logic based strategy for validation of multiplex methods: example with qualitative GMO assays.

    PubMed

    Bellocchi, Gianni; Bertholet, Vincent; Hamels, Sandrine; Moens, W; Remacle, José; Van den Eede, Guy

    2010-02-01

    This paper illustrates the advantages that a fuzzy-based aggregation method could bring into the validation of a multiplex method for GMO detection (DualChip GMO kit, Eppendorf). Guidelines for validation of chemical, bio-chemical, pharmaceutical and genetic methods have been developed and ad hoc validation statistics are available and routinely used, for in-house and inter-laboratory testing, and decision-making. Fuzzy logic allows summarising the information obtained by independent validation statistics into one synthetic indicator of overall method performance. The microarray technology, introduced for simultaneous identification of multiple GMOs, poses specific validation issues (patterns of performance for a variety of GMOs at different concentrations). A fuzzy-based indicator for overall evaluation is illustrated in this paper, and applied to validation data for different genetically modified elements. Remarks were drawn on the analytical results. The fuzzy-logic based rules were shown to be applicable to improve interpretation of results and facilitate overall evaluation of the multiplex method. PMID:19533405

  16. A comparison of methods to estimate seismic phase delays: numerical examples for coda wave interferometry

    NASA Astrophysics Data System (ADS)

    Mikesell, T. Dylan; Malcolm, Alison E.; Yang, Di; Haney, Matthew M.

    2015-07-01

    Time-shift estimation between arrivals in two seismic traces before and after a velocity perturbation is a crucial step in many seismic methods. The accuracy of the estimated velocity perturbation location and amplitude depend on this time shift. Windowed cross-correlation and trace stretching are two techniques commonly used to estimate local time shifts in seismic signals. In the work presented here we implement Dynamic Time Warping (DTW) to estimate the warping function - a vector of local time shifts that globally minimizes the misfit between two seismic traces. We compare all three methods using acoustic numerical experiments. We show that DTW is comparable to or better than the other two methods when the velocity perturbation is homogeneous and the signal-to-noise ratio is high. When the signal-to-noise ratio is low, we find that DTW and windowed cross-correlation are more accurate than the stretching method. Finally, we show that the DTW algorithm has good time resolution when identifying small differences in the seismic traces for a model with an isolated velocity perturbation. These results impact current methods that utilize not only time shifts between (multiply) scattered waves, but also amplitude and decoherence measurements.

  17. Mouse ENU Mutagenesis to Understand Immunity to Infection: Methods, Selected Examples, and Perspectives

    PubMed Central

    Caignard, Grégory; Eva, Megan M.; van Bruggen, Rebekah; Eveleigh, Robert; Bourque, Guillaume; Malo, Danielle; Gros, Philippe; Vidal, Silvia M.

    2014-01-01

    Infectious diseases are responsible for over 25% of deaths globally, but many more individuals are exposed to deadly pathogens. The outcome of infection results from a set of diverse factors including pathogen virulence factors, the environment, and the genetic make-up of the host. The completion of the human reference genome sequence in 2004 along with technological advances have tremendously accelerated and renovated the tools to study the genetic etiology of infectious diseases in humans and its best characterized mammalian model, the mouse. Advancements in mouse genomic resources have accelerated genome-wide functional approaches, such as gene-driven and phenotype-driven mutagenesis, bringing to the fore the use of mouse models that reproduce accurately many aspects of the pathogenesis of human infectious diseases. Treatment with the mutagen N-ethyl-N-nitrosourea (ENU) has become the most popular phenotype-driven approach. Our team and others have employed mouse ENU mutagenesis to identify host genes that directly impact susceptibility to pathogens of global significance. In this review, we first describe the strategies and tools used in mouse genetics to understand immunity to infection with special emphasis on chemical mutagenesis of the mouse germ-line together with current strategies to efficiently identify functional mutations using next generation sequencing. Then, we highlight illustrative examples of genes, proteins, and cellular signatures that have been revealed by ENU screens and have been shown to be involved in susceptibility or resistance to infectious diseases caused by parasites, bacteria, and viruses. PMID:25268389

  18. Monte Carlo Method for Determining Earthquake Recurrence Parameters from Short Paleoseismic Catalogs: Example Calculations for California

    USGS Publications Warehouse

    Parsons, Tom

    2008-01-01

    Paleoearthquake observations often lack enough events at a given site to directly define a probability density function (PDF) for earthquake recurrence. Sites with fewer than 10-15 intervals do not provide enough information to reliably determine the shape of the PDF using standard maximum-likelihood techniques [e.g., Ellsworth et al., 1999]. In this paper I present a method that attempts to fit wide ranges of distribution parameters to short paleoseismic series. From repeated Monte Carlo draws, it becomes possible to quantitatively estimate most likely recurrence PDF parameters, and a ranked distribution of parameters is returned that can be used to assess uncertainties in hazard calculations. In tests on short synthetic earthquake series, the method gives results that cluster around the mean of the input distribution, whereas maximum likelihood methods return the sample means [e.g., NIST/SEMATECH, 2006]. For short series (fewer than 10 intervals), sample means tend to reflect the median of an asymmetric recurrence distribution, possibly leading to an overestimate of the hazard should they be used in probability calculations. Therefore a Monte Carlo approach may be useful for assessing recurrence from limited paleoearthquake records. Further, the degree of functional dependence among parameters like mean recurrence interval and coefficient of variation can be established. The method is described for use with time-independent and time-dependent PDF?s, and results from 19 paleoseismic sequences on strike-slip faults throughout the state of California are given.

  19. Monte Carlo method for determining earthquake recurrence parameters from short paleoseismic catalogs: Example calculations for California

    USGS Publications Warehouse

    Parsons, T.

    2008-01-01

    Paleoearthquake observations often lack enough events at a given site to directly define a probability density function (PDF) for earthquake recurrence. Sites with fewer than 10-15 intervals do not provide enough information to reliably determine the shape of the PDF using standard maximum-likelihood techniques (e.g., Ellsworth et al., 1999). In this paper I present a method that attempts to fit wide ranges of distribution parameters to short paleoseismic series. From repeated Monte Carlo draws, it becomes possible to quantitatively estimate most likely recurrence PDF parameters, and a ranked distribution of parameters is returned that can be used to assess uncertainties in hazard calculations. In tests on short synthetic earthquake series, the method gives results that cluster around the mean of the input distribution, whereas maximum likelihood methods return the sample means (e.g., NIST/SEMATECH, 2006). For short series (fewer than 10 intervals), sample means tend to reflect the median of an asymmetric recurrence distribution, possibly leading to an overestimate of the hazard should they be used in probability calculations. Therefore a Monte Carlo approach may be useful for assessing recurrence from limited paleoearthquake records. Further, the degree of functional dependence among parameters like mean recurrence interval and coefficient of variation can be established. The method is described for use with time-independent and time-dependent PDFs, and results from 19 paleoseismic sequences on strike-slip faults throughout the state of California are given.

  20. Methods for Streamlining Intervention Fidelity Checklists: An Example from the Chronic Disease Self-Management Program

    PubMed Central

    Ahn, SangNam; Smith, Matthew Lee; Altpeter, Mary; Belza, Basia; Post, Lindsey; Ory, Marcia G.

    2015-01-01

    Maintaining intervention fidelity should be part of any programmatic quality assurance (QA) plan and is often a licensure requirement. However, fidelity checklists designed by original program developers are often lengthy, which makes compliance difficult once programs become widely disseminated in the field. As a case example, we used Stanford’s original Chronic Disease Self-Management Program (CDSMP) fidelity checklist of 157 items to demonstrate heuristic procedures for generating shorter fidelity checklists. Using an expert consensus approach, we sought feedback from active master trainers registered with the Stanford University Patient Education Research Center about which items were most essential to, and also feasible for, assessing fidelity. We conducted three sequential surveys and one expert group-teleconference call. Three versions of the fidelity checklist were created using different statistical and methodological criteria. In a final group-teleconference call with seven national experts, there was unanimous agreement that all three final versions (e.g., a 34-item version, a 20-item version, and a 12-item version) should be made available because the purpose and resources for administering a checklist might vary from one setting to another. This study highlights the methodology used to generate shorter versions of a fidelity checklist, which has potential to inform future QA efforts for this and other evidence-based programs (EBP) for older adults delivered in community settings. With CDSMP and other EBP, it is important to differentiate between program fidelity as mandated by program developers for licensure, and intervention fidelity tools for providing an “at-a-glance” snapshot of the level of compliance to selected program indicators. PMID:25964941

  1. High-Quality Cross-Sectioning Method: Examples of Applications in Optimizing Solar Cell Contact Firing

    SciTech Connect

    Sopori, B.; Sahoo, S.; Mehta, V.; Guhabiswas, D.; Spiller, S.; Moutinho, H.

    2011-01-01

    A damage-free polishing method is developed to prepare a high-quality cross-section of a large length of a solar cell. A 1-inch-long sample is diced from the solar cell and embedded in wax using a specially designed chuck. The sample edge is sequentially polished by progressively reducing the grit sizes. The final polishing is done by Chemical Mechanical Polishing (CMP). This polishing procedure produces a highly flat edge, with excellent interfaces between metal contacts and the Si cell. The planarity of the wafer edge makes it possible to perform a variety of analyses of various regions and the interfaces of the cell, using optical microscopy, EDX, scanning electron microscopy (SEM), and conductive AFM (C-AFM). Here, we will discuss some details of the chuck and the polishing procedure, and present some applications for optimizing the contact firing process. This method has an added advantage of delineating the back surface field for optical observation.

  2. Traditional and modern plant breeding methods with examples in rice (Oryza sativa L.).

    PubMed

    Breseghello, Flavio; Coelho, Alexandre Siqueira Guedes

    2013-09-01

    Plant breeding can be broadly defined as alterations caused in plants as a result of their use by humans, ranging from unintentional changes resulting from the advent of agriculture to the application of molecular tools for precision breeding. The vast diversity of breeding methods can be simplified into three categories: (i) plant breeding based on observed variation by selection of plants based on natural variants appearing in nature or within traditional varieties; (ii) plant breeding based on controlled mating by selection of plants presenting recombination of desirable genes from different parents; and (iii) plant breeding based on monitored recombination by selection of specific genes or marker profiles, using molecular tools for tracking within-genome variation. The continuous application of traditional breeding methods in a given species could lead to the narrowing of the gene pool from which cultivars are drawn, rendering crops vulnerable to biotic and abiotic stresses and hampering future progress. Several methods have been devised for introducing exotic variation into elite germplasm without undesirable effects. Cases in rice are given to illustrate the potential and limitations of different breeding approaches. PMID:23551250

  3. [Statistical methods for analysis of communities' species structure (with riverine macrozoobenthos as an example)].

    PubMed

    Shitikov, V K; Zinchenko, T D

    2011-01-01

    Species turnover or coherence in species co-occurrence as well as boundary clumping and nestedness in structural composition of ecological communities reflect the extent of determinancy in their organization (Leibold, Mikkelson, 2002). These phenomena may be a consequence of either interactions between species or heterogeneity in spatial distribution of populations density. We have examined statistical patterns of species structure variability using benthic communities of riverine ecosystems as an example. The ecosystems studied are characterized by strongly pronounced linear gradient of landscape features and environmental factors. The results of a long-term hydrobiological survey being conducted at 22 observational stations on the Sok River along with its tributary, the Baytugan River (Lower Volga basin, total watercourse length is 375 km) are involved into the analysis. A spreadsheet for statistical processing of the data included 375 macrozoobenthic taxa contained in 147 samples. An assessment of species structure nestedness in benthic communities at separate sites and along the watercourse as a whole has been carried out using various metrics such as nestedness "temperature" (Patterson, Atmar, 2000), discrepancy measure (Brualdi, Sanderson, 1999), nestedness based on overlap and decreasing fill (NODE--Almeida-Neto et al., 2008) and others. Statistical significance of ecosystems structural determinancy has been tested by means of randomization procedures and standard null models (Gotelli, 2000). The conclusions seem to be ambiguous and dependent on a level and scale of an ecosystem resolution into separate blocks, also on configuration and completion of initial bio-geographical tables. A searching for reliable and representative criteria of nestedness, invariant to various non-ecological modifications of the matrices but sensitive to estimation of analyzed ecological processes and suitable for comparisons of communities, is clearly needed. A quantitative estimation of species turnover and coherence in species cooccurrence has been performed using different indices of unique combinations and checkerboard score (Stone, Roberts, 1992) as well as Schluter's variance test. By means of empirical Bayesian approach (Gotelli, Ulrich, 2010) records of species pairwise combinations are formed where the frequency of species co-occurrence cannot be interpreted as a random value. Positive and negative relationships between taxa in macrozoobenthic communities, which are found out to be statistically significant, in most cases can be explained as being not the consequence of competition for resources but of spatial heterogeneity of biotopical conditions along the whole length of the watercourse. PMID:22121574

  4. Localized and Spectroscopic Orbitals: Squirrel Ears on Water.

    ERIC Educational Resources Information Center

    Martin, R. Bruce

    1988-01-01

    Reexamines the electronic structure of water considering divergent views. Discusses several aspects of molecular orbital theory using spectroscopic molecular orbitals and localized molecular orbitals. Gives examples for determining lowest energy spectroscopic orbitals. (ML)

  5. Insights into Kinetics of Agitation-Induced Aggregation of Hen Lysozyme under Heat and Acidic Conditions from Various Spectroscopic Methods

    PubMed Central

    Chaari, Ali; Fahy, Christine; Chevillot-Biraud, Alexandre; Rholam, Mohamed

    2015-01-01

    Protein misfolding and amyloid formation are an underlying pathological hallmark in a number of prevalent diseases of protein aggregation ranging from Alzheimer’s and Parkinson’s diseases to systemic lysozyme amyloidosis. In this context, we have used complementary spectroscopic methods to undertake a systematic study of the self-assembly of hen egg-white lysozyme under agitation during a prolonged heating in acidic pH. The kinetics of lysozyme aggregation, monitored by Thioflavin T fluorescence, dynamic light scattering and the quenching of tryptophan fluorescence by acrylamide, is described by a sigmoid curve typical of a nucleation-dependent polymerization process. Nevertheless, we observe significant differences between the values deduced for the kinetic parameters (lag time and aggregation rate). The fibrillation process of lysozyme, as assessed by the attenuated total reflection-Fourier transform infrared spectroscopy, is accompanied by an increase in the ?-sheet conformation at the expense of the ?-helical conformation but the time-dependent variation of the content of these secondary structures does not evolve as a gradual transition. Moreover, the tryptophan fluorescence-monitored kinetics of lysozyme aggregation is described by three phases in which the temporal decrease of the tryptophan fluorescence quantum yield is of quasilinear nature. Finally, the generated lysozyme fibrils exhibit a typical amyloid morphology with various lengths (observed by atomic force microscopy) and contain exclusively the full-length protein (analyzed by highly performance liquid chromatography). Compared to the data obtained by other groups for the formation of lysozyme fibrils in acidic pH without agitation, this work provides new insights into the structural changes (local, secondary, oligomeric/fibrillar structures) undergone by the lysozyme during the agitation-induced formation of fibrils. PMID:26571264

  6. Study on the interaction of Co (III) DiAmsar with serum albumins: Spectroscopic and molecular docking methods

    NASA Astrophysics Data System (ADS)

    Farahani, Bahman Vasheghani; Bardajee, Ghasem Rezanejade; Rajabi, Farzaneh Hosseinpour; Hooshyar, Zari

    2015-01-01

    This study was designed to examine the interaction of cobalt-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (Co(III) DiAmsar) as a hexadentate ligand with human serum albumin (HSA) and bovine serum albumin (BSA) under physiological conditions in Tris-HCl buffer solution at pH 7.4. To this aim, at first, Co (III) DiAmsar was synthesized and characterized by nuclear magnetic resonance (NMR), and mass spectroscopy and then its interaction with HSA and BSA was investigated by means of various spectroscopic methods (Fourier transform infrared (FT-IR), UV-visible (UV-vis), fluorescence, and cyclic voltammetry (CV)) and molecular docking technique. The results of fluorescence titration revealed that the Co (III) DiAmsar strongly quench the intrinsic fluorescence of HSA and BSA through a static quenching procedure. Binding constants (Ka) and the number of binding sites (n ? 1) were calculated using Stern-Volmer equations. The ?G parameters at different temperatures were calculated. Subsequently, the values of ?H and ?S were also calculated, which revealed that the van der Waals and hydrogen bonding interaction splay a major role in Co (III) DiAmsar-HSA and Co (III) DiAmsar-BSA associations. The distance r between donor (HSA and BSA) and acceptor (Co (III) DiAmsar) was obtained according to fluorescence resonance energy transfer. The data obtained by the molecular modeling study revealed the surrounding residues of HSA and BSA around Co (III) DiAmsar.

  7. Multiwavelength modelling the SED of supersoft X-ray sources I. The method and examples

    NASA Astrophysics Data System (ADS)

    Skopal, A.

    2015-04-01

    Radiation of supersoft X-ray sources (SSS) dominates both the supersof X-ray and the far-UV domain. A fraction of their radiation can be reprocessed into the thermal nebular emission, seen in the spectrum from the near-UV to longer wavelengths. In the case of symbiotic X-ray binaries (SyXBs) a strong contribution from their cool giants is indicated in the optical/near-IR. In this paper I introduce a method of multiwavelength modelling the spectral energy distribution (SED) of SSSs from the supersoft X-rays to the near-IR with the aim to determine the physical parameters of their composite spectra. The method is demonstrated on two extragalactic SSSs, the SyXB RX J0059.1-7505 (LIN 358) in the Small Magellanic Cloud (SMC), RX J0439.8-6809 in the Large Magellanic Cloud (LMC) and two Galactic SSSs, the classical nova RX J2030.5+5237 (V1974 Cyg) during its supersoft phase and the classical symbiotic star RX J1601.6+6648 (AG Dra) during its quiescent phase. The multiwavelength approach overcomes the problem of the mutual dependence between the temperature, luminosity and amount of absorption, which appears when only the X-ray data are fitted. Thus, the method provides an unambiguous solution. It was found that selection of the model (a blackbody or an atmospheric model) is not of crucial importance in fitting the global X-ray/IR SED. The multiwavelength modelling of the SED of SSSs is essential in determining their physical parameters.

  8. Linear and nonlinear causality between signals: methods, examples and neurophysiological applications.

    PubMed

    Gourévitch, Boris; Bouquin-Jeannès, Régine Le; Faucon, Gérard

    2006-10-01

    In this paper, we will present and review the most usual methods to detect linear and nonlinear causality between signals: linear Granger causality test (Geweke in J Am Stat Assoc 77:304-313, 1982) extended to direct causality in multivariate case (LGC), directed coherence (DCOH, Saito and Harashima in Recent advances in EEG and EMG data processing, Elsevier, Amsterdam, 1981), partial directed coherence (PDC, Sameshima and Baccala 1999) and nonlinear Granger causality test of Baek and Brock (in Working Paper University of Iowa, 1992) extended to direct causality in multivariate case (partial nonlinear Granger causality, PNGC). All these methods are tested and compared on several ARX, Poisson and nonlinear models, and on neurophysiological data (depth EEG). The results show that LGC, DCOH and PDC are not very robust in relation to nonlinear linkages but they seem to correctly find linear linkages if only the autoregressive parts are nonlinear. PNGC is extremely dependent on the choice of parameters. Moreover, LGC and PNGC may give misleading results in the case of causality on a spectral band, which is illustrated by our neurophysiological database. PMID:16927098

  9. Near-infrared diode laser based spectroscopic detection of ammonia: a comparative study of photoacoustic and direct optical absorption methods

    NASA Technical Reports Server (NTRS)

    Bozoki, Zoltan; Mohacsi, Arpad; Szabo, Gabor; Bor, Zsolt; Erdelyi, Miklos; Chen, Weidong; Tittel, Frank K.

    2002-01-01

    A photoacoustic spectroscopic (PAS) and a direct optical absorption spectroscopic (OAS) gas sensor, both using continuous-wave room-temperature diode lasers operating at 1531.8 nm, were compared on the basis of ammonia detection. Excellent linear correlation between the detector signals of the two systems was found. Although the physical properties and the mode of operation of both sensors were significantly different, their performances were found to be remarkably similar, with a sub-ppm level minimum detectable concentration of ammonia and a fast response time in the range of a few minutes.

  10. Various methods of science teaching: An example of a pre-service course from Sophia University

    NASA Astrophysics Data System (ADS)

    Ryu, Tae

    1997-03-01

    This paper describes a pre-service course "Method of Science Teaching—Physics Education" for chemistry and physics students who hope to become secondary school science teachers, in the Faculty of Science and Engineering, Sophia University. The aims of the course are to make students acquainted with various approaches to teaching physics through direct communication with active school teachers and to prepare them for their own pre-service teaching practice in schools. After the course they submit teaching plans for their practice in schools, their opinions on school science and on this course. Generally, students are satisfied with the course, especially with their experiences of being involved in activities organized by school teachers invited as guest lectures.

  11. Dust formation in winds of long-period variables. I - Equations, method of solution, simple examples

    NASA Astrophysics Data System (ADS)

    Dorfi, E. A.; Hoefner, S.

    1991-08-01

    Time-dependent numerical calculations of the formation and growth of dust particles in stellar winds are presented. The production rate and the properties of the dust are obtained by solving the moment equations derived by Gail & Sedlmayr (1988) and generalized by Gauger et al. (1990). The equations are reformulated to allow arbitrary motions of grid points. The numerical technique used is similar to an implicit formulation of the equations of radiation hydrodynamics in conservative form and will allow an incorporation into the existing radiation hydrodynamics code. A new numerical method is calculated for the formation of carbon dust in stationary stellar winds around cool C-rich stars to compare these results with models available in the literature.

  12. A REVISED METHOD FOR ESTIMATING OXIDE BASICITY PER THE SMITH SCALE WITH EXAMPLE APPLICATION TO GLASS DURABILITY

    SciTech Connect

    REYNOLDS JG

    2011-07-27

    Previous researchers have developed correlations between oxide electronegativity and oxide basicity. The present paper revises those correlations using a newer method of calculating electronegativity of the oxygen anion. Basicity is expressed using the Smith {alpha} parameter scale. A linear relation was found between the oxide electronegativity and the Smith {alpha} parameter, with an R{sup 2} of 0.92. An example application of this new correlation to the durability of high-level nuclear waste glass is demonstrated. The durability of waste glass was found to be directly proportional to the quantity and basicity of the oxides of tetrahedrally coordinated network forming ions.

  13. Using new luminescence methods to date the Palaeolithic: the example of Kalambo Falls

    NASA Astrophysics Data System (ADS)

    Duller, Geoff; Tooth, Stephen; Barham, Larry

    2013-04-01

    The Palaeolithic site of Kalambo Falls in the north of Zambia was the subject of detailed study by J.D. Clark in the 1950s with 4 excavations being located within 1 km of each other in a basin upstream of the falls. A rich palaeolithic tool record was recovered, but the value of this record was limited by the lack of chronological information available. In 2006, one of the excavation sites was re-investigated (Barham et al., 2009), including examination of the stratigraphic context and collection of samples for luminescence dating. Many of the sediments in the Kalambo basin were deposited by fluvial activity. Dose distributions in the single grain quartz optically stimulated luminescence (OSL) measurements of the youngest sediments are consistent with incomplete bleaching. However, the residual doses obtained are typically less than 10 Gy, and so for older sediments the impact of incomplete bleaching becomes insignificant. The oldest samples are affected by a different problem, namely saturation of the OSL signal, and many grains are saturated. However in all cases some grains give finite equivalent dose values, making it feasible to calculate single grain quartz OSL ages, but it is difficult to assess whether these ages are reliable or not. Thermally transferred OSL (TT-OSL) from quartz is able to date much older samples due to the high saturation dose of this signal (Duller and Wintle, 2012). Comparison of the TT-OSL and OSL demonstrates that the OSL signal yields age underestimates as samples near saturation. Only by using the two luminescence methods is it possible to create an absolute chronology for this key site stretching back over half a million years. This study demonstrates the potential of using these two luminescence signals together for dating Palaeolithic sites throughout Africa and beyond. Barham, L., Duller, G. A. T., Plater, A. J., Tooth, S. and Turner, S. (2009). Recent excavations at Kalambo Falls, Zambia. Antiquity 83(322). Duller, G. A. T. and Wintle, A. G. (2012). The potential of the thermally transferred optically stimulated luminescence signal from quartz for dating sediments. Quaternary Geochronology 7: 6-20.

  14. Raman spectroscopic analysis of human tissue engineered oral mucosa constructs (EVPOME) perturbed by physical and biochemical methods

    NASA Astrophysics Data System (ADS)

    Khmaladze, Alexander; Ganguly, Arindam; Raghavan, Mekhala; Kuo, Shiuhyang; Cole, Jacqueline H.; Marcelo, Cynthia L.; Feinberg, Stephen E.; Izumi, Kenji; Morris, Michael D.

    2012-01-01

    We show the application of near-infrared Raman Spectroscopy to in-vitro monitoring of the viability of tissue constructs (EVPOMEs). During their two week production period EVPOME may encounter thermal, chemical or biochemical stresses that could cause development to cease, rendering the affected constructs useless. We discuss the development of a Raman spectroscopic technique to study EVPOMEs noninvasively, with the ultimate goal of applying it in-vivo. We identify Raman spectroscopic failure indicators for EVPOMEs, which are stressed by temperature, and discuss the implications of varying calcium concentration and pre-treatment of the human keratinocytes with Rapamycin. In particular, Raman spectra show correlation of the peak height ratios of CH2 deformation to phenylalanine ring breathing, providing a Raman metric to distinguish between viable and nonviable constructs. We also show the results of singular value decomposition analysis, demonstrating the applicability of Raman spectroscopic technique to both distinguish between stressed and non-stressed EVPOME constructs, as well as between EVPOMEs and bare AlloDerm® substrates, on which the oral keratinocytes have been cultured. We also discuss complications arising from non-uniform thickness of the AlloDerm® substrate and the cultured constructs, as well as sampling protocols used to detect local stress and other problems that may be encountered in the constructs.

  15. Nd3+-doped Lu2O3 transparent sesquioxide ceramics elaborated by the Spark Plasma Sintering (SPS) method. Part 1: Structural, thermal conductivity and spectroscopic characterization

    NASA Astrophysics Data System (ADS)

    Alombert-Goget, G.; Guyot, Y.; Guzik, M.; Boulon, G.; Ito, A.; Goto, T.; Yoshikawa, A.; Kikuchi, M.

    2015-03-01

    We report the detailed analysis of both structural characterization by SEM, thermal conductivity of high value and high resolution spectroscopic properties of Nd3+-doped Lu2O3 transparent ceramics fabricated by the non-conventional SPS method. The emission spectra of the main C2 site shows two close 4F3/2 ? 4I11/2 laser lines at 1076.3 and 1080.5 nm, respectively. The optical properties of the two C2 and C3i sites and of C2-C3i and C2-C2 Nd3+ pairs have especially been analyzed.

  16. Spectroscopic detection

    DOEpatents

    Woskov, Paul P. (Bedford, MA); Hadidi, Kamal (Cambridge, MA)

    2003-01-01

    In embodiments, spectroscopic monitor monitors modulated light signals to detect low levels of contaminants and other compounds in the presence of background interference. The monitor uses a spectrometer that includes a transmissive modulator capable of causing different frequency ranges to move onto and off of the detector. The different ranges can include those with the desired signal and those selected to subtract background contributions from those with the desired signal. Embodiments of the system are particularly useful for monitoring metal concentrations in combustion effluent.

  17. Recent advances in time-frequency analysis methods for machinery fault diagnosis: A review with application examples

    NASA Astrophysics Data System (ADS)

    Feng, Zhipeng; Liang, Ming; Chu, Fulei

    2013-07-01

    Nonstationary signal analysis is one of the main topics in the field of machinery fault diagnosis. Time-frequency analysis can identify the signal frequency components, reveals their time variant features, and is an effective tool to extract machinery health information contained in nonstationary signals. Various time-frequency analysis methods have been proposed and applied to machinery fault diagnosis. These include linear and bilinear time-frequency representations (e.g., wavelet transform, Cohen and affine class distributions), adaptive parametric time-frequency analysis (based on atomic decomposition and time-frequency auto-regressive moving average models), adaptive non-parametric time-frequency analysis (e.g., Hilbert-Huang transform, local mean decomposition, and energy separation), and time varying higher order spectra. This paper presents a systematic review of over 20 major such methods reported in more than 100 representative articles published since 1990. Their fundamental principles, advantages and disadvantages, and applications to fault diagnosis of machinery have been examined. Some examples have also been provided to illustrate their performance.

  18. Empirical evaluation of decision support systems: Needs, definitions, potential methods, and an example pertaining to waterfowl management

    USGS Publications Warehouse

    Sojda, R.S.

    2007-01-01

    Decision support systems are often not empirically evaluated, especially the underlying modelling components. This can be attributed to such systems necessarily being designed to handle complex and poorly structured problems and decision making. Nonetheless, evaluation is critical and should be focused on empirical testing whenever possible. Verification and validation, in combination, comprise such evaluation. Verification is ensuring that the system is internally complete, coherent, and logical from a modelling and programming perspective. Validation is examining whether the system is realistic and useful to the user or decision maker, and should answer the question: “Was the system successful at addressing its intended purpose?” A rich literature exists on verification and validation of expert systems and other artificial intelligence methods; however, no single evaluation methodology has emerged as preeminent. At least five approaches to validation are feasible. First, under some conditions, decision support system performance can be tested against a preselected gold standard. Second, real-time and historic data sets can be used for comparison with simulated output. Third, panels of experts can be judiciously used, but often are not an option in some ecological domains. Fourth, sensitivity analysis of system outputs in relation to inputs can be informative. Fifth, when validation of a complete system is impossible, examining major components can be substituted, recognizing the potential pitfalls. I provide an example of evaluation of a decision support system for trumpeter swan (Cygnus buccinator) management that I developed using interacting intelligent agents, expert systems, and a queuing system. Predicted swan distributions over a 13-year period were assessed against observed numbers. Population survey numbers and banding (ringing) studies may provide long term data useful in empirical evaluation of decision support.

  19. Extraction of weak PcP phases using the slant-stacklet transform - I: method and examples

    NASA Astrophysics Data System (ADS)

    Ventosa, Sergi; Romanowicz, Barbara

    2015-04-01

    In order to study fine scale structure of the Earth's deep interior, it is necessary to extract generally weak body wave phases from seismograms that interact with various discontinuities and heterogeneities. The recent deployment of large-scale dense arrays providing high-quality data, in combination with efficient seismic data processing techniques, may provide important and accurate observations over large portions of the globe poorly sampled until now. Major challenges are low signal-to-noise ratios (SNR) and interference with unwanted neighbouring phases. We address these problems by introducing scale-dependent slowness filters that preserve time-space resolution. We combine complex wavelet and slant-stack transforms to obtain the slant-stacklet transform. This is a redundant high-resolution directional wavelet transform with a direction (here slowness) resolution that can be adapted to the signal requirements. To illustrate this approach, we use this expansion to design coherence-driven filters that allow us to obtain clean PcP observations (a weak phase often hidden in the coda of the P wave), for events with magnitude Mw > 5.4 and distances up to 80°. In this context, we then minimize a linear misfit between P and PcP waveforms to improve the quality of PcP-P traveltime measurements as compared to a standard cross-correlation method. This significantly increases both the quantity and the quality of PcP-P differential traveltime measurements available for the modelling of structure near the core-mantle boundary. The accuracy of our measurements is limited mainly by the highest frequencies of the signals used and the level of noise. We apply this methodology to two examples of high-quality data from dense arrays located in north America. While focusing here on body-wave separation, the tools we propose are more general and may contribute to enhancing seismic signal observations in global seismology in situations of low SNR and high signal interference.

  20. Analysis of well test data from gas condensate reservoirs using single-phase dry gas methods: guidelines and examples 

    E-print Network

    Bonilla Kalil, Jose Ricardo

    1998-01-01

    -phase solution is much easier, we need not account for saturation with this approach. This thesis will provide example analyses and establish practical guidelines for the analysis and interpretation of well test data in gas condensate reservoirs, using the single...

  1. Mid-Infrared Spectroscopic Method for the Identification and Quantification of Dissolved Oil Components in Marine Environments.

    PubMed

    Stach, Robert; Pejcic, Bobby; Crooke, Emma; Myers, Matthew; Mizaikoff, Boris

    2015-12-15

    The use of mid-infrared sensors based on conventional spectroscopic equipment for oil spill monitoring and fingerprinting in aqueous systems has to date been mainly confined to laboratory environments. This paper presents a portable-based mid-infrared attenuated total reflectance (MIR-ATR) sensor system that was used to quantify a number of environmentally relevant hydrocarbon contaminants in marine water. The sensor comprises a polymer-coated diamond waveguide in combination with a room-temperature operated pyroelectric detector, and the analytical performance was optimized by evaluating the influence of polymer composition, polymer film thickness, and solution flow rate on the sensor response. Uncertainties regarding the analytical performance and instrument specifications for dissolved oil detection were investigated using real-world seawater matrices. The reliability of the sensor was tested by exposition to known volumes of different oils; crude oil and diesel samples were equilibrated with seawater and then analyzed using the developed MIR-ATR sensor system. For validation, gas chromatographic measurements were performed revealing that the MIR-ATR sensor is a promising on-site monitoring tool for determining the concentration of a range of dissolved oil components in seawater at ppb to ppm levels. PMID:26599809

  2. Characterization of the binding of shikonin to human immunoglobulin using scanning electron microscope, molecular modeling and multi-spectroscopic methods.

    PubMed

    He, Wenying; Ye, Xinyu; Yao, Xiaojun; Wu, Xiuli; Lin, Qiang; Huang, Guolei; Hua, Yingjie; Hui, Yang

    2015-11-01

    Shikonin, one of the active components isolated from the root of Arnebia euchroma (Royle) Johnst, have anti-tumor, anti-bacterial and anti-inflammatory activities and has been used clinically in phlebitis and vascular purpura. In the present work, the interaction of human immunoglobulin (HIg) with shikonin has been investigated by using scanning electron microscope (SEM), Fourier transform infrared (FT-IR) spectroscopy, fluorescence polarization, synchronous and 3D fluorescence spectroscopy in combination with molecular modeling techniques under physiological conditions with drug concentrations of 3.33-36.67 ?M. The results of SEM exhibited visually the special effect on aggregation behavior of the complex formed between HIg and shikonin. The fluorescence polarization values indicated that shikonin molecules were found in a motionally unrestricted environment introduced by HIg. Molecular docking showed the shikonin moiety bound to the hydrophobic cavity of HIg, and there are four hydrogen-bonding interactions between shikonin and the residues of protein. The synchronous and 3D fluorescence spectra confirmed that shikonin could quench the intrinsic fluorescence of HIg and has an effect on the microenvironment around HIg in aqueous solution. The changes in the secondary structure of HIg were estimated by qualitative and quantitative FT-IR spectroscopic analysis. The binding constants and thermodynamic parameters for shikonin-HIg systems were obtained under different temperatures (300 K, 310 K and 320 K). The above results revealed the binding mechanism of shikonin and HIg at the ultrastructure and molecular level. PMID:26073597

  3. Spectroscopic evaluation of thymol dissolved by different methods and influence on acaricidal activity against larvae of Rhipicephalus microplus (Acari: Ixodidae).

    PubMed

    Daemon, Erik; Monteiro, Caio Márcio Oliveira; Maturano, Ralph; Senra, Tatiane Oliveira Souza; Calmon, Fernanda; Faza, Aline; de Azevedo Prata, Márcia Cristina; Georgopoulos, Stéfanos Leite; de Oliveira, Luiz Fernando Cappa

    2012-11-01

    The acaricidal activity of three thymol formulations was investigated at five concentrations (1.25, 2.5, 5.0, 7.5, and 10.0 mg/ml) on Rhipicephalus microplus larvae, and the behavior of its solubility in these formulations was analyzed. The thymol was dissolved in distilled water plus 1 % dimethylsulfoxide as adjuvant under two heating regimes (water bath in formulation 1 and hot plate in formulation 2) as well as without heating in 50 % ethanol and 50 % water (v/v). The acaricidal activity was assessed by the modified larval packet test, and the solubilization behavior was investigated by ultraviolet-visible spectroscopy, based on the Beer-Lambert law. With formulations 1 and 2, the mortality was greater than 95 % starting at the thymol concentrations of 5.0 and 7.5 mg/ml, respectively, while with formulation 3, this mortality level was reached starting at a concentration of 2.5 mg/ml, showing that the addition of ethanol in the solution enhanced the acaricidal action of thymol. This result was supported by the LC 90 values, which were 3.3, 2.4, and 1.6 mg/ml of thymol for formulations 1, 2, and 3, respectively. This result is related to the better solubility of thymol in the hydroethanolic formulation, since the spectroscopic analysis revealed that the thymol dissolved more completely in this formulation. This fact was evident once the R (2) obtained from the linear regression analysis of the relation absorbance × concentration of the formulations 1, 2, and 3 approached the optimal value (R (2)?=?1) in the following sequence: 1, 2, and 3 (0.717, 0.901, and 0.968, respectively). PMID:22797607

  4. The Assisi Chartula by the hand of Saint Francis: non-destructive characterization by spectroscopic spectrometric and optical methods.

    PubMed

    Bicchieri, Marina; Di Majo, Anna; Martinelli, Giovanni; Mita, Lucia; Palazzi, Daniela; Pappalardo, Lighea; Romano, Francesco Paolo; Ronconi, Silvia

    2003-11-01

    Just two examples of writings by the hand of S. Francesco are known to exist: a letter to Brother Leone, kept in the archives of Spoleto cathedral and the Chartula, displayed in the Hall of Reliquaries at Assisi's Sacro Convento. For the first time in its history the Chartula has undergone a series of non-destructive analyses, with the object of establishing its current state of conservation and the types of inks used in its making. A new display case has been designed and built for the improved conservation of this precious document. The new housing substitutes an ancient case, which was located inside the original reliquary. PMID:14703855

  5. NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO-LUMO and NBO analysis of cumene by quantum computational methods

    NASA Astrophysics Data System (ADS)

    Sivaranjani, T.; Xavier, S.; Periandy, S.

    2015-03-01

    This work presents the investigation of cumene using the FT-IR, FT-Raman, NMR and UV spectra obtained through various spectroscopic techniques. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been scaled and compared with the corresponding experimental data. 1H and 13C NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, and potential energy surface (PES) is performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. NLO properties related to polarizability and hyperpolarizability are also discussed.

  6. An efficient, maintenance free and approved method for spectroscopic control and monitoring of blend uniformity: The moving F-test.

    PubMed

    Besseling, Rut; Damen, Michiel; Tran, Thanh; Nguyen, Thanh; van den Dries, Kaspar; Oostra, Wim; Gerich, Ad

    2015-10-10

    Dry powder mixing is a wide spread Unit Operation in the Pharmaceutical industry. With the advent of in-line Near Infrared (NIR) Spectroscopy and Quality by Design principles, application of Process Analytical Technology to monitor Blend Uniformity (BU) is taking a more prominent role. Yet routine use of NIR for monitoring, let alone control of blending processes is not common in the industry, despite the improved process understanding and (cost) efficiency that it may offer. Method maintenance, robustness and translation to regulatory requirements have been important barriers to implement the method. This paper presents a qualitative NIR-BU method offering a convenient and compliant approach to apply BU control for routine operation and process understanding, without extensive calibration and method maintenance requirements. The method employs a moving F-test to detect the steady state of measured spectral variances and the endpoint of mixing. The fundamentals and performance characteristics of the method are first presented, followed by a description of the link to regulatory BU criteria, the method sensitivity and practical considerations. Applications in upscaling, tech transfer and commercial production are described, along with evaluation of the method performance by comparison with results from quantitative calibration models. A full application, in which end-point detection via the F-test controls the blending process of a low dose product, was successfully filed in Europe and Australia, implemented in commercial production and routinely used for about five years and more than 100 batches. PMID:26257268

  7. Multivariate methods on the excitation emission matrix fluorescence spectroscopic data of diesel-kerosene mixtures: a comparative study.

    PubMed

    Divya, O; Mishra, Ashok K

    2007-05-29

    Quantitative determination of kerosene fraction present in diesel has been carried out based on excitation emission matrix fluorescence (EEMF) along with parallel factor analysis (PARAFAC) and N-way partial least squares regression (N-PLS). EEMF is a simple, sensitive and nondestructive method suitable for the analysis of multifluorophoric mixtures. Calibration models consisting of varying compositions of diesel and kerosene were constructed and their validation was carried out using leave-one-out cross validation method. The accuracy of the model was evaluated through the root mean square error of prediction (RMSEP) for the PARAFAC, N-PLS and unfold PLS methods. N-PLS was found to be a better method compared to PARAFAC and unfold PLS method because of its low RMSEP values. PMID:17499074

  8. A theoretical vibrational spectroscopic study with density functional theory and force field refinement calculation methods on free 4-aminopyrimidine molecule

    NASA Astrophysics Data System (ADS)

    Balci, K.; Akyuz, S.

    2005-06-01

    A detailed investigation of the geometric structure, force field, electro-optical parameters, relative IR intensities and harmonic vibrational wavenumbers of free 4-aminopyrimidine molecule (4APM) in the electronically ground state has been carried out by using both the DFT-B3LYP (with 6-31++G(d,p) double and 6-311++G(d,p) triple basis sets) and force field refinement calculation methods. The vibrational wavenumbers calculated with DFT method were scaled by using two different methods: (1) scaling with dual scaling factors, (2) deriving the scaling factors from the graph of observed versus calculated wavenumbers. In the case of force field refinement method, the force constants of the pyrimidine were slightly refined so as to fit the calculated wavenumbers to the experimental ones. In order to define the contributions of the internal coordinates of the molecule on its each normal vibrational mode, P.E.D. calculations were performed. In wavenumber and PED calculations, both methods have yield results in agreement with the experimental assignment and also with each other, particularly for ring vibrations. The relative IR intensities calculated by the force field refinement method are considerably in good agreement with experimental ones, however, the results of the IR intensities, obtained from the DFT method are found to be significantly different from the experimental values.

  9. Testing Examples: A Guide.

    ERIC Educational Resources Information Center

    Bist, Gary

    1995-01-01

    Shows how and why errors get introduced into examples in computer software documentation and what actions technical communicators can take to minimize this occurrence. Proposes a method to test examples. Suggests that technical writers can avoid these sources of error by creating and implementing a good test plan, maintaining and updating the…

  10. Biophysical studies on the interactions of a classic mitochondrial uncoupler with bovine serum albumin by spectroscopic, isothermal titration calorimetric and molecular modeling methods.

    PubMed

    Zhang, Yue; Li, Jia-Han; Ge, Yu-Shu; Liu, Xiao-Rong; Jiang, Feng-Lei; Liu, Yi

    2011-03-01

    The interaction between a classic uncoupler (2,4-dinitrophenol, DNP) and bovine serum albumin (BSA) was investigated by fluorescence spectroscopy under the physiological conditions. The fluorescence quenching constants were calculated by the Stern-Volmer equation, and based upon the temperature dependence of quenching constants, it was proved that DNP caused a static quenching of the intrinsic fluorescence of BSA. Owing to the static quenching mechanism, different associative binding constants at various temperatures were determined and thus the thermodynamic parameters, namely enthalpy (?H=-21.12 kJ mol(-1)) and entropy changes (?S=23.51 J mol(-1) K(-1)) could be calculated based on the binding constants. Moreover, the enthalpy and entropy changes are consistent with the "Enthalpy-Entropy Compensation" equation obtained from our previous work. The negative enthalpy and positive entropy indicated that the electrostatic interactions played a major role in DNP-BSA binding process. Site marker competitive displacement experiments were carried out by using fluorescence and isothermal titration calorimetry (ITC) methods. These results showed that DNP bound with high affinity to Sudlow's site I (subdomain IIA) of BSA. The distance (r=3.78 nm) between donor (BSA) and acceptor (DNP) was obtained according to the mechanism of fluorescence resonance energy transfer (FRET). Furthermore, the results of synchronous fluorescence and circular dichroism (CD) spectroscopic studies indicated that the microenvironment and the secondary conformation of BSA were altered. The above results were supported by theoretical molecular modeling methods. PMID:20936333

  11. Study on photophysical and aggregation induced emission recognition of 1,8-naphthalimide probe for casein by spectroscopic method

    NASA Astrophysics Data System (ADS)

    Sun, Yang; Liu, Zhen; Liang, Xuhua; Fan, Jun; Han, Quan

    2013-05-01

    A novel water-soluble 1,8-naphthalimide derivative 1, bearing two acetic carboxylic groups, exhibited fluorescent turn-on recognition for casein based on the aggregation induced emission (AIE) character. The photophysical properties of 1 consisting of donor and acceptor units were investigated in different solutions. The fluorescence intensity decreased through taking advantage of twisted intramolecular charge transfer (TICT) and self-association emission with increasing solvent polarity. Moreover, the spectral red-shift and intensity quench in protic solvents were caused by the excited-state hydrogen bond strengthening effect. Density Functional Theory (DFT) calculations revealed that 1 exhibited a strong TICT character. The AIE mechanism of 1 with casein was due to 1 docked in the hydrophobic cavity between sub-micelles and bound with Tyr and Trp residues, resulting in the aggregation of 1 on the casein surface and emission enhancement. Based on this, a novel casein assay method was developed. The proposed exhibited a good linear range from 0.1 to 22 ?g mL-1, with the detection limit of 2.8 ng mL-1. Satisfactory reproducibility, reversibility and a short response time were realized. This method was applied to the determination of casein in milk powder samples and the results were in good agreement with the result of Biuret method.

  12. Reexamination of Statistical Methods for Comparative Anatomy: Examples of Its Application and Comparisons with Other Parametric and Nonparametric Statistics

    PubMed Central

    Aversi-Ferreira, Roqueline A. G. M. F.; Nishijo, Hisao; Aversi-Ferreira, Tales Alexandre

    2015-01-01

    Various statistical methods have been published for comparative anatomy. However, few studies compared parametric and nonparametric statistical methods. Moreover, some previous studies using statistical method for comparative anatomy (SMCA) proposed the formula for comparison of groups of anatomical structures (multiple structures) among different species. The present paper described the usage of SMCA and compared the results by SMCA with those by parametric test (t-test) and nonparametric analyses (cladistics) of anatomical data. In conclusion, the SMCA can offer a more exact and precise way to compare single and multiple anatomical structures across different species, which requires analyses of nominal features in comparative anatomy. PMID:26413553

  13. Reexamination of Statistical Methods for Comparative Anatomy: Examples of Its Application and Comparisons with Other Parametric and Nonparametric Statistics.

    PubMed

    Aversi-Ferreira, Roqueline A G M F; Nishijo, Hisao; Aversi-Ferreira, Tales Alexandre

    2015-01-01

    Various statistical methods have been published for comparative anatomy. However, few studies compared parametric and nonparametric statistical methods. Moreover, some previous studies using statistical method for comparative anatomy (SMCA) proposed the formula for comparison of groups of anatomical structures (multiple structures) among different species. The present paper described the usage of SMCA and compared the results by SMCA with those by parametric test (t-test) and nonparametric analyses (cladistics) of anatomical data. In conclusion, the SMCA can offer a more exact and precise way to compare single and multiple anatomical structures across different species, which requires analyses of nominal features in comparative anatomy. PMID:26413553

  14. A mass spectroscopic method for analysis of AHH-inducing and other polychlorinated biphenyl congeners and selected pesticides in fish

    USGS Publications Warehouse

    Schmidt, Larry J.; Hesselberg, Robert J.

    1992-01-01

    The 209 polychlorinated biphenyl (PCB) congeners exhibit a wide range in toxicity to fish, birds, and mammals. This paper discusses the use of gas chromatography/mass spectrometry negative chemical ionization (GC/MS-NCI) to quantify congeners of highly suspected toxicity such as IUPAC #77 (3,3',4,4'-tetrachlorobiphenyl) and #126 (3,3',4,4',5-pentachlorobiphenyl). GC/MS analysis time needed to produce the necessary resolution was reduced to 1 h per sample or standard, allowing an autosampler to inject 12 samples in 24 hours, plus 12 standards/QC samples. Identification and quantification of some 60+ congeners and several selected pesticides and estimation of total PCBs are also possible within the 1 h analysis. For congeners of high chlorination (penta through octa), the method exhibited excellent sensitivity, such that we could not locate a fish which exhibited PCB levels below our calibrated quantitation range. NCI was not as sensitive for mono through tri and for some tetrachlorinated PCB congeners, an exception being PCB #77, for which sensitivity was of the same order as for the more highly chlorinated biphenyls. Long term stability was excellent. Over a 6-mo period, results of replicate analyses for PCB congeners and pesticides in a composited sample of lake trout (Salvelinus namaycush) from Lake Michigan had a relative standard deviation of 12% of the mean. Over the same time period, mean recoveries for samples spiked at concentrations similar to those in Lake Michigan lake trout were 90-102%. Response was linear over a wide range of concentrations for each of the analyzed compounds. This method is now being used for routine analysis of PCB congeners and selected pesticides in our laboratory.

  15. Using Visualized Matrix Effects to Develop and Improve LC-MS/MS Bioanalytical Methods, Taking TRAM-34 as an Example

    PubMed Central

    Ye, Jia-Hung; Pao, Li-Heng

    2015-01-01

    Matrix effects (MEs) continue to be an obstacle in the development of the LC-MS/MS method, with phospholipids being the major cause of MEs. Changing the mobile phase has been a common strategy to reduce MEs; however, the underlying mechanism is unclear. "In-source multiple-reaction monitoring" (IS-MRM) for glycerophosphocholines (PCs) has been commonly applied in many bioanalytical methods. "Visualized MEs" is a suitable term to describe the application of IS-MRM to visualize the elution pattern of phospholipids. We selected a real case to discuss the relationship of MEs and phospholipids in different mobile phases by quantitative, qualitative, and visualized MEs in LC-MS/MS bioanalysis. The application of visualized MEs not only predicts the ion-suppression zone but also helps in selecting an appropriate (1) mobile phase, (2) column, (3) needle wash solvent for the residue of analyte and phospholipids, and (4) evaluates the clean-up efficiency of sample preparation. The TRAM-34 LC-MS/MS method, improved by using visualized MEs, was shown to be a precise and accurate analytical method. All data indicated that the use of visualized MEs indeed provided useful information about the LC-MS/MS method development and improvement. In this study, an integrative approach for the qualitative, quantitative, and visualized MEs was used to decipher the complexity of MEs. PMID:25909956

  16. A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration

    NASA Astrophysics Data System (ADS)

    Aoun, Bachir; Yu, Cun; Fan, Longlong; Chen, Zonghai; Amine, Khalil; Ren, Yang

    2015-04-01

    A generalized method is introduced to extract critical information from series of ranked correlated data. The method is generally applicable to all types of spectra evolving as a function of any arbitrary parameter. This approach is based on correlation functions and statistical scedasticity formalism. Numerous challenges in analyzing high throughput experimental data can be tackled using the herein proposed method. We applied this method to understand the reactivity pathway and formation mechanism of a Li-ion battery cathode material during high temperature synthesis using in-situ high-energy X-ray diffraction. We demonstrate that Pearson's correlation function can easily unravel all major phase transition and, more importantly, the minor structural changes which cannot be revealed by conventionally inspecting the series of diffraction patterns. Furthermore, a two-dimensional (2D) reactivity pattern calculated as the scedasticity along all measured reciprocal space of all successive diffraction pattern pairs unveils clearly the structural evolution path and the active areas of interest during the synthesis. The methods described here can be readily used for on-the-fly data analysis during various in-situ operando experiments in order to quickly evaluate and optimize experimental conditions, as well as for post data analysis and large data mining where considerable amount of data hinders the feasibility of the investigation through point-by-point inspection.

  17. Exploration of binding of C.I. Food Red 9 with pepsin by optical spectroscopic and molecular docking methods.

    PubMed

    Wang, Yan-Qing; Zhang, Hong-Mei

    2015-10-01

    A comprehensive study of the effects of C.I. Food Red 9 on the conformation and activity of pepsin was performed using multi-spectral methods and molecular docking technique. Fluorescence and circular dichroism spectral analyzes showed that C.I. Food Red 9 binding induced the changes of secondary and tertiary structure of pepsin. The activity experimental results indicated that the activity of pepsin decreased remarkably with the increasing concentration of C.I. Food Red 9. Multi non-covalent interactions including hydrogen bonds, hydrophobic, and electrostatic forces played important roles in the complex formation between C.I. Food Red 9 and pepsin. The binding constants of pepsin with C.I. Food Red 9 were (1.21±0.036)×10(4) L mol(-1) (298 K) and (1.05±0.043)×10(4) L mol(-1) (310 K). Moreover, the putative binding site of C.I. Food Red 9 on pepsin was near to activity pocket. This study demonstrates that C.I. Food Red 9 could cause some negative effects on pepsin. PMID:26001101

  18. Investigation of trypsin-CdSe quantum dot interactions via spectroscopic methods and effects on enzymatic activity

    NASA Astrophysics Data System (ADS)

    Kaur, Gurvir; Tripathi, S. K.

    2015-01-01

    The paper presents the interactions between trypsin and water soluble cadmium selenide (CdSe) quantum dots investigated by spectrophotometric methods. CdSe quantum dots have strong ability to quench the intrinsic fluorescence of trypsin by a static quenching mechanism. The quenching has been studied at three different temperatures where the results revealed that electrostatic interactions exist between CdSe quantum dots and trypsin and are responsible to stabilize the complex. The Scatchard plot from quenching revealed 1 binding site for quantum dots by trypsin, the same has been confirmed by making isothermal titrations of quantum dots against trypsin. The distance between donor and acceptor for trypsin-CdSe quantum dot complexes is calculated to be 2.8 nm by energy transfer mechanisms. The intrinsic fluorescence of CdSe quantum dots has also been enhanced by the trypsin, and is linear for concentration of trypsin ranging 1-80 ?l. All the observations evidence the formation of trypsin-CdSe quantum dot conjugates, where trypsin retains the enzymatic activity which in turn is temperature and pH dependent.

  19. Combining microscopy with spectroscopic and chemical methods for tracing the origin of atmospheric fallouts from mining sites.

    PubMed

    Navel, Aline; Uzu, Gaëlle; Spadini, Lorenzo; Sobanska, Sophie; Martins, Jean M F

    2015-12-30

    Populations living close to mining sites are often exposed to important heavy metal concentrations, especially through atmospheric fallouts. Identifying the main sources of metal-rich particles remains a challenge because of the similarity of the particle signatures from the polluted sites. This work provides an original combination of physical and chemical methods to determine the main sources of airborne particles impacting inhabited zones. Raman microspectrometry (RMS), X-ray diffraction (DRX), morphology analyses by microscopy and chemical composition were assessed. Geochemical analysis allowed the identification of target and source areas; XRD and RMS analysis identified the main mineral phases in association with their metal content and speciation. The characterization of the dominant minerals was combined with particle morphology analysis to identify fallout sources. The complete description of dust morphologies permitted the successful determination of a fingerprint of each source site. The analysis of these chemical and morphological fingerprints allowed identification of the mine area as the main contributor of metal-rich particles impacting the inhabited zone. In addition to the identification of the main sources of airborne particles, this study will also permit to better define the extent of polluted zones requiring remediation or protection from eolian erosion inducing metal-rich atmospheric fallouts. PMID:26253233

  20. Correlation mapping: rapid method for identification of histological features and pathological classification in mid infrared spectroscopic images of lymph nodes

    NASA Astrophysics Data System (ADS)

    Isabelle, Martin; Rogers, Keith; Stone, Nicholas

    2010-03-01

    In this work, a novel technique for rapid image analysis of Fourier transform infrared (FTIR) data obtained from human lymph nodes is explored. It uses the mathematical principle of orthogonality as a method to quickly and efficiently obtain tissue and pathology information from a spectral image cube. It requires less computational power and time compared to most forms of cluster analysis. The values obtained from different tissue and pathology types allows for discrimination of noncancerous from cancerous lymph nodes. It involves the calculation of the dot product between reference spectra and individual spectra from across the tissue image. These provide a measure of the correlation between individual spectra and the reference spectra, and each spectrum or pixel in the image is given a color representing the reference most closely correlating with it. The correlation maps are validated with the tissue and pathology features identified by an expert pathologist from corresponding hematoxylin and eosin stained tissue sections. Although this novel technique requires further study to properly test and validate this tool, with inclusion of more lymph node hyperspectral datasets (containing a greater variety of tissue states), it demonstrates significant clinical potential for pathology diagnosis.

  1. AquaFuel: An example of the emerging new energies and the new methods for their scientific study

    E-print Network

    Ruggero Maria Santilli

    1998-05-23

    In this paper we initiate studies of the emerging new forms of energy by using as a representative example the new combustible gas called AquaFuel, discovered and patented by William H. Richardson, jr., whose rights are now owned by Toups Technology Licensing, Inc. (TTL), of Largo, Florida. In essence, AquaFuel is a new energy converter capable of transforming Carbon and water into a new combustible gas via an electric discharge. We show that AquaFuel can be produced easily, safely and rapidly in large amounts, and exhibits greatly reduced emission pollutants as compared to fossil fuels of current use. Despite its simplicity, the chemical and physical characteristics of AquaFuel are largely unknown at this writing. We then review nine basic experimental measurements which are necessary for a scientific appraisal of AquaFuel. We outline the limitations of quantum mechanics and chemistry for the treatment of {\\it new} forms of energy, namely, energies which by definition should be {\\it beyond} said theories. We finally point out the availability of broader theories specifically constructed for the study of new energies and point out available applications.

  2. Chloride mass-balance method for estimating ground water recharge in arid areas: Examples from western Saudi Arabia

    USGS Publications Warehouse

    Bazuhair, A.S.; Wood, W.W.

    1996-01-01

    The chloride mass-balance method, which integrates time and aerial distribution of ground water recharge, was applied to small alluvial aquifers in the wadi systems of the Asir and Hijaz mountains in western Saudi Arabia. This application is an extension of the method shown to be suitable for estimating recharge in regional aquifers in semi-arid areas. Because the method integrates recharge in time and space it appears to be, with certain assumptions, particularly well suited for and areas with large temporal and spatial variation in recharge. In general, recharge was found to be between 3 to 4% of precipitation - a range consistent with recharge rates found in other arid and semi-arid areas of the earth.

  3. Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example

    NASA Astrophysics Data System (ADS)

    Carbonniere, Philippe; Pouchan, Claude

    Computed anharmonic transitions and intensities of H2CN are reported in a spectral range ranging from 900 to 2,900 cm-1. Four vibrational treatments were considered from a B3LYP/6-31+G(d,p) potential electronic surface: The second order perturbational method, the full configuration interaction, the discrete variable representation method and the vibrational analysis arising from a molecular dynamics trajectory. The four approaches yield basically the same results since the convergence of the values is achieved by about 15-20 cm-1.

  4. Method of Determining the Filtration Properties of oil-Bearing Crops in the Process of Their Pressing by the Example of Rape-oil Extrusion

    NASA Astrophysics Data System (ADS)

    Slavnov, E. V.; Petrov, I. A.

    2014-07-01

    A method of determining the change in the fi ltration properties of oil-bearing crops in the process of their pressing by repeated dynamic loading is proposed. The use of this method is demonstrated by the example of rape-oil extrusion. It was established that the change in the mass concentration of the oil in a rape mix from 0.45 to 0.23 leads to a decrease in the permeability of the mix by 101.5-102 times depending on the pressure applied to it. It is shown that the dependence of the permeability of this mix on the pressure applied to it is nonmonotone in character.

  5. A Simple Method to Predict Regional Fish Abundance: An Example in the McKenzie River Basin, Oregon

    EPA Science Inventory

    Regional assessments of fisheries resources are increasingly called for, but tools with which to perform them are limited. We present a simple method that can be used to estimate regional carrying capacity and apply it to the McKenzie River Basin, Oregon. First, we use a macroeco...

  6. Adsorption and conformation of serum albumin protein on gold nanoparticles investigated using dimensional measurements and in situ spectroscopic methods.

    PubMed

    Tsai, De-Hao; DelRio, Frank W; Keene, Athena M; Tyner, Katherine M; MacCuspie, Robert I; Cho, Tae Joon; Zachariah, Michael R; Hackley, Vincent A

    2011-03-15

    The adsorption and conformation of bovine serum albumin (BSA) on gold nanoparticles (AuNPs) were interrogated both qualitatively and quantitatively via complementary physicochemical characterization methods. Dynamic light scattering (DLS), asymmetric-flow field flow fractionation (AFFF), fluorescence spectrometry, and attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy were combined to characterize BSA-AuNP conjugates under fluid conditions, while conjugates in the aerosol state were characterized by electrospray-differential mobility analysis (ES-DMA). The presence of unbound BSA molecules interferes with DLS analysis of the conjugates, particularly as the AuNP size decreases (i.e., below 30 nm in diameter). Under conditions where the ? value is high, where ? is defined as the ratio of scattering intensity by AuNPs to the scattering intensity by unbound BSA, DLS size results are consistent with results obtained after fractionation by AFFF. Additionally, the AuNP hydrodynamic size exhibits a greater proportional increase due to BSA conjugation at pH values below 2.5 compared with less acidic pH values (3.4-7.3), corresponding with the reversibly denatured (E or F form) conformation of BSA below pH 2.5. Over the pH range from 3.4 to 7.3, the hydrodynamic size of the conjugate is nearly constant, suggesting conformational stability over this range. Because of the difference in the measurement environment, a larger increase of AuNP size is observed following BSA conjugation when measured in the wet state (i.e., by DLS and AFFF) compared to the dry state (by ES-DMA). Molecular surface density for BSA is estimated based on ES-DMA and fluorescence measurements. Results from the two techniques are consistent and similar, but slightly higher for ES-DMA, with an average adsorbate density of 0.015 nm(-2). Moreover, from the change of particle size, we determine the extent of adsorption for BSA on AuNPs using DLS and ES-DMA at 21 °C, which show that increasing the concentration of BSA increases the measured change in AuNP size. Using ES-DMA, we observe that the BSA surface density reaches 90% of saturation at a solution phase concentration between 10 and 30 ?mol/L, which is roughly consistent with fluorescence and ATR-FTIR results. The equilibrium binding constant for BSA on AuNPs is calculated by applying the Langmuir equation, with resulting values ranging from 0.51 × 10(6) to 1.65 × 10(6) L/mol, suggesting a strong affinity due to bonding between the single free exterior thiol on N-form BSA (associated with a cysteine residue) and the AuNP surface. Moreover, the adsorption interaction induces a conformational change in BSA secondary structure, resulting in less ?-helix content and more open structures (?-sheet, random, or expanded). PMID:21341776

  7. Direct method for magnetostriction coefficient measurement based on atomic force microscope, illustrated by the example of Tb-Co film

    NASA Astrophysics Data System (ADS)

    Lima, B. L. S.; Maximino, F. L.; Santos, J. C.; Santos, A. D.

    2015-12-01

    This paper presents a method based on the Atomic Force Microscopy technique for direct measurement of magnetostriction coefficient of amorphous Tb-Co films deposited on Si(100) substrate. The magnetostriction coefficient of the film is determined by AFM measuring the deflection of the sample when applying a magnetic field. In order to maximize the deflection of the sample, in-plane magnetic anisotropy was induced by heat treatment under a magnetic field of 5 kOe. The value obtained for the saturation magnetostriction is 204×10-6 for the Tb23Co77 film.

  8. Novel Method To Identify the Optimal Antimicrobial Peptide in a Combination Matrix, Using Anoplin as an Example

    PubMed Central

    Ritz, C.; Fliedner, F. P.; Frimodt-Møller, N.

    2014-01-01

    Microbial resistance is an increasing health concern and a true danger to human well-being. A worldwide search for new compounds is ongoing, and antimicrobial peptides are promising lead candidates for tomorrow's antibiotics. The decapeptide anoplin (GLLKRIKTLL-NH2) is an especially interesting candidate because of its small size as well as its antimicrobial and nonhemolytic properties. Optimization of the properties of an antimicrobial peptide such as anoplin requires multidimensional searching in a complex chemical space. Typically, such optimization is performed by labor-intensive and costly trial-and-error methods. In this study, we show the benefit of fractional factorial design for identification of the optimal antimicrobial peptide in a combination matrix. We synthesized and analyzed a training set of 12 anoplin analogs, representative of 64 analogs in total. Using MIC, hemolysis, and high-performance liquid chromatography retention time data, we constructed analysis-of-variance models that describe the relationship between these properties and the structural characteristics of the analogs. We show that the mathematical models derived from the training set data can be used to predict the properties of other analogs in the chemical space. Hence, this method provides an efficient means of identification of the optimal peptide in the searched chemical space. PMID:24277042

  9. An Efficient Method of Modeling Material Properties Using a Thermal Diffusion Analogy: An Example Based on Craniofacial Bone

    PubMed Central

    Davis, Julian L.; Dumont, Elizabeth R.; Strait, David S.; Grosse, Ian R.

    2011-01-01

    The ability to incorporate detailed geometry into finite element models has allowed researchers to investigate the influence of morphology on performance aspects of skeletal components. This advance has also allowed researchers to explore the effect of different material models, ranging from simple (e.g., isotropic) to complex (e.g., orthotropic), on the response of bone. However, bone's complicated geometry makes it difficult to incorporate complex material models into finite element models of bone. This difficulty is due to variation in the spatial orientation of material properties throughout bone. Our analysis addresses this problem by taking full advantage of a finite element program's ability to solve thermal-structural problems. Using a linear relationship between temperature and modulus, we seeded specific nodes of the finite element model with temperatures. We then used thermal diffusion to propagate the modulus throughout the finite element model. Finally, we solved for the mechanical response of the finite element model to the applied loads and constraints. We found that using the thermal diffusion analogy to control the modulus of bone throughout its structure provides a simple and effective method of spatially varying modulus. Results compare favorably against both experimental data and results from an FE model that incorporated a complex (orthotropic) material model. This method presented will allow researchers the ability to easily incorporate more material property data into their finite element models in an effort to improve the model's accuracy. PMID:21347288

  10. A simple method for determination of dissolved Mn(III) at pelagic redoxclines: Examples from the Black and Baltic Seas

    NASA Astrophysics Data System (ADS)

    Schnetger, B.; Dellwig, O.

    2009-04-01

    In the suboxic environment of the Black Sea water column, dissolved Mn(III) was recently discovered by Trouwborst et al. (2006) using an electrochemical method. During Meteor cruise M72/5 into the Black Sea a much more simple analytical method for dissolved Mn(III) quantification was developed. We could demonstrate that within 48 h at laboratory conditions (ambient temperature and oxygen atmosphere) dissolved Mn(III) is completely oxidized to particulate MnOx. The disproportionation of dissolved Mn(III) into dissolved Mn(II) and solid Mn(IV) was not observed and autocatalytic oxidation of Mn(II) by MnOx is insignificant within the applied oxidation period. Based on these observations dissolved Mn(III) concentration is calculated from the difference between total dissolved Mn(II+III) passing a 0.45 µm filter immediately after sampling and the dissolved Mn(II) remaining after oxidation of dissolved Mn(III) within 48 h. This simple method has the advantage that sample preparation may easily be done onboard followed by total dissolved Mn determination with common methods in the home lab. In water samples from the suboxic redoxcline of the Black Sea dissolved Mn(III) profiles comparable to those described in Trouwborst et al (2006) were determined. In the upper suboxic part of the redoxcline dissolved Mn(III) partly amounts to almost 100% of the total dissolved Mn pool and decreases rapidly when H2S concentrations increase. For comparison, water samples from the redoxclines of the Landsort Deep and Gotland Deep (Baltic Sea) were analysed by the same method. Although less pronounced, dissolved Mn(III) is present in the Landsort Deep with values distinctly increasing from the margins towards the central basin. In contrast, no dissolved Mn(III) could be detected within the redoxcline of the Gotland Deep. However, at all sites MnOx particles were found which evidence ongoing oxidation of dissolved Mn. As a completely different process of Mn oxidation seems to be rather unlikely in the Gotland Deep, we suggest that oceanographic properties are responsible for these differences. While the redoxcline of the Black Sea is established since several millennia, the Baltic Sea is frequently influenced by intrusions of salty water pulses from the North Sea leading to partial oxygenation of the deeper basins. Due to its geographical position, the Gotland Deep is more often subjected to oxygenation events than the Landsort Deep. Additionally, temperature-salinity diagrams demonstrate that pronounced lateral currents and turbulences in the Gotland Deep are supplying small amounts of oxygen even into the suboxic layer of the water column. Such oxygen supply possibly causes immediate oxidation of dissolved Mn(III) and prevents its accumulation. References: Trouwborst R.E. et al. (2006): Soluble Mn (III) in suboxic zones. Science 313, 1955-1957.

  11. Development and validation of a laser-induced breakdown spectroscopic method for ultra-trace determination of Cu, Mn, Cd and Pb metals in aqueous droplets after drying.

    PubMed

    Aras, Nadir; Yalç?n, ?erife

    2016-03-01

    The present study reports a fast and accurate methodology for laser-induced breakdown spectroscopic, LIBS, analysis of aqueous samples for environmental monitoring purposes. This methodology has two important attributes: one is the use of a 300nm oxide coated silicon wafer substrate (Si+SiO2) for the first time for manual injection of 0.5 microliter aqueous metal solutions, and two is the use of high energy laser pulses focused outside the minimum focus position of a plano convex lens at which relatively large laser beam spot covers the entire droplet area for plasma formation. Optimization of instrumental LIBS parameters like detector delay time, gate width and laser energy has been performed to maximize atomic emission signal of target analytes; Cu, Mn, Cd and Pb. Under the optimal conditions, calibration curves were constructed and enhancements in the LIBS emission signal were obtained compared to the results of similar studies given in the literature. The analytical capability of the LIBS technique in liquid analysis has been improved. Absolute detection limits of 1.3pg Cu, 3.3pg Mn, 79pg Cd and 48pg Pb in 0.5 microliter volume of droplets were obtained from single shot analysis of five sequential droplets. The applicability of the proposed methodology to real water samples was tested on the Certified Reference Material, Trace Metals in Drinking Water, CRM-TMDW and on ICP multi-element standard samples. The accuracy of the method was found at a level of minimum 92% with relative standard deviations of at most 20%. Results suggest that 300nm oxide coated silicon wafer has an excellent potential to be used as a substrate for direct analysis of contaminants in water supplies by LIBS and further research, development and engineering will increase the performance and applicability of the methodology. PMID:26717813

  12. An exploratory method to detect tephras from quantitative XRD scans: Examples from Iceland and east Greenland marine sediments

    USGS Publications Warehouse

    Andrews, John T.; Eberl, D.D.; Kristjansdottir, G.B.

    2006-01-01

    Tephras, mainly from Iceland, are becoming increasingly important in interpreting leads and lags in the Holocene climate system across NW Europe. Here we demonstrate that Quantitative Phase Analysis of x-ray diffractograms of the 150 um fraction and identify these same peaks in XRD scans - two of these correlate geochemically and chronologically with Hekla 1104 and 3. At a distal site to the WNW of Iceland, on the East Greenland margin (core MD99-2317), the weight% of volcanic glass reaches values of 11% at about the time of the Saksunarvatn tephra. The XRD method identifies the presence of volcanic glass but not its elemental composition; hence it will assist in focusing attention on specific sections of sediment cores for subsequent geochemical fingerprinting of tephras. ?? 2006 SAGE Publications.

  13. A comparison of bivariate statistical model and deterministic model-based landslide susceptibility mapping methods: An example from North Turkey

    NASA Astrophysics Data System (ADS)

    Akgun, Aykut; Erkan, Oguzhan

    2015-04-01

    In Turkey, landslide is one of the most important natural hazards. Due to landslide occurrence, several landforms and man made structures are adversely affected, and may cause many injuries and loss of life. In this context, landslide susceptibility assessment is important task to determine susceptible areas to landslide occurrence. Especially, several dam reservoir areas in Turkey are threated by landslide phenomena. For this reason, in this study, a dam reservoir area located in North Turkey was selected, and investigated in point of landslide susceptibility assessment. A landslide susceptibility assessment for the Kurtun dam reservoir area (Gumushane, North Turkey) was carried out by geographical information systems (GIS)-based statistical and deterministic models. For this purpose, frequency ratio (FR) and stability index mapping (SINMAP) methodologies were applied. In this context, eight conditioning parameters such as altitude, lithology, slope gradient, slope aspect, distance to drainage, distance to lineament, stream power index (SPI) and topographical wetness index (TWI) were considered. After assessment of these parameters by FR and SINMAP methods in a GIS environment, two landslide susceptibility maps were obtained. Then, the maps obtained were analyzed for verification purpose. For this purpose, area under curvature (AUC) approach was used. At the end of this process, the AUC values of 0.73 and 0.70 were found for FR and SINMAP methods, respectively. Additionally, the SINMAP statistical results showed that the 93.8% of the observed landslides in the area falls into the lower and upper threshold showing the stability index classes. These values indicate that the accuracies of landslide susceptibility maps are acceptable, and the maps are feasible for further natural hazard management affairs in the area.

  14. On the methods for the construction of seabed digital elevation models (using the example of the White Sea)

    NASA Astrophysics Data System (ADS)

    Nikiforov, S. L.; Koshel, S. M.; Frol, V. V.; Popov, O. E.; Levchenko, O. V.

    2015-03-01

    A digital elevation model (DEM) of the White Sea has been constructed based on navigational maps on different scales. The maps have been scanned, and their raster images have been processed. The isobaths have been vectorized, and attribute tables have been created. The vector layers have been transformed from map projections to geographical coordinates. The sheets have been edited and stapled. The geometry and attributes have been corrected. When constructing a DEM, it is important to choose an algorithm that will make it possible to maintain the bed forms expressed in the raw isobaths with maximum detail in the model. An original algorithm developed and implemented by the authors is used. It is based on the fast computation of the distances to the two nearest isobaths at different levels. Its main feature is the interpretation of the contour lines as linear vector objects. The comparison of the depths based on the constructed seabed DEM with depths measured during echo sounding in natural conditions shows their good agreement. Currently, not only the constructed seabed digital elevation model but also methodical and methodological bases of numerical simulations, including the new classification approaches to the terrain description, are relevant.

  15. Methods and approaches to support Indigenous water planning: An example from the Tiwi Islands, Northern Territory, Australia

    NASA Astrophysics Data System (ADS)

    Hoverman, Suzanne; Ayre, Margaret

    2012-12-01

    SummaryIndigenous land owners of the Tiwi Islands, Northern Territory Australia have begun the first formal freshwater allocation planning process in Australia entirely within Indigenous lands and waterways. The process is managed by the Northern Territory government agency responsible for water planning, the Department of Natural Resources, Environment, The Arts and Sport, in partnership with the Tiwi Land Council, the principal representative body for Tiwi Islanders on matters of land and water management and governance. Participatory planning methods ('tools') were developed to facilitate community participation in Tiwi water planning. The tools, selected for their potential to generate involvement in the planning process needed both to incorporate Indigenous knowledge of water use and management and raise awareness in the Indigenous community of Western science and water resources management. In consultation with the water planner and Tiwi Land Council officers, the researchers selected four main tools to develop, trial and evaluate. Results demonstrate that the tools provided mechanisms which acknowledge traditional management systems, improve community engagement, and build confidence in the water planning process. The researchers found that participatory planning approaches supported Tiwi natural resource management institutions both in determining appropriate institutional arrangements and clarifying roles and responsibilities in the Islands' Water Management Strategy.

  16. A formal method for identifying distinct states of variability in time-varying sources: SGR A* as an example

    SciTech Connect

    Meyer, L.; Witzel, G.; Ghez, A. M.; Longstaff, F. A.

    2014-08-10

    Continuously time variable sources are often characterized by their power spectral density and flux distribution. These quantities can undergo dramatic changes over time if the underlying physical processes change. However, some changes can be subtle and not distinguishable using standard statistical approaches. Here, we report a methodology that aims to identify distinct but similar states of time variability. We apply this method to the Galactic supermassive black hole, where 2.2 ?m flux is observed from a source associated with Sgr A* and where two distinct states have recently been suggested. Our approach is taken from mathematical finance and works with conditional flux density distributions that depend on the previous flux value. The discrete, unobserved (hidden) state variable is modeled as a stochastic process and the transition probabilities are inferred from the flux density time series. Using the most comprehensive data set to date, in which all Keck and a majority of the publicly available Very Large Telescope data have been merged, we show that Sgr A* is sufficiently described by a single intrinsic state. However, the observed flux densities exhibit two states: noise dominated and source dominated. Our methodology reported here will prove extremely useful to assess the effects of the putative gas cloud G2 that is on its way toward the black hole and might create a new state of variability.

  17. Enhancing the signal-to-noise ratio in ophthalmic optical coherence tomography by image registration--method and clinical examples.

    PubMed

    Jørgensen, Thomas Martini; Thomadsen, Jakob; Christensen, Ulrik; Soliman, Wael; Sander, Birgit

    2007-01-01

    Optical coherence tomography (OCT) has already proven an important clinical tool for imaging and diagnosing retinal diseases. Concerning the standard commercial ophthalmic OCT systems, speckle noise is a limiting factor with respect to resolving relevant retinal features. We demonstrate successful suppression of speckle noise from mutually aligning a series of in vivo OCT recordings obtained from the same retinal target using the Stratus system from Humphrey-Zeiss. Our registration technique is able to account for the axial movements experienced during recording as well as small transverse movements of the scan line from one scan to the next. The algorithm is based on a regularized shortest path formulation for a directed graph on a map formed by interimage (B-scan) correlations. The resulting image enhancement typically increases the contrast-to-noise ratio (CNR) with a factor of three or more and facilitates segmentation and quantitative characterization of pathologies. The method is currently successfully being applied by medical doctors in a number of specific retinal case studies. PMID:17867797

  18. Thermodynamic evaluation and restoration of volcanic gas analyses: an example based on modern collection and analytical methods

    USGS Publications Warehouse

    Gerlach, T.M.

    1993-01-01

    Thermodynamic evaluation and restoration procedures are applied to a set of 10 volcanic gas analyses obtained by modern collection and analytical methods. The samples were collected from a vigorously fuming fissure during episode 1 of the Puu Oo eruption of Kilauea Volcano in 1983. A variety of analytical techniques were used to determine the gas compositions. In most samples, the combined amounts of N2 + Ar + O2 are far less abundant than H2, CO, or H2S, suggesting little or no contamination or reaction with atmospheric gases. Thermodynamic evaluation shows that 6 of the 10 analyses are equilibrium compositions, and 4 analyses are disequilibrium compositions. Three of the disequilibrium analyses involve samples affected by minor spilling of NaOH solution from the sample bottles during collection. The deviation of these analyses from equilibrium is dominated by the effects of disequilibrium water-loss. The fourth disequilibrium analysis is contaminated with meteoric water. In all 4 cases, the restoration procedures retrieve the original equilibrium compositions. -from Author

  19. Method for Finding Metabolic Properties Based on the General Growth Law. Liver Examples. A General Framework for Biological Modeling

    PubMed Central

    Shestopaloff, Yuri K.

    2014-01-01

    We propose a method for finding metabolic parameters of cells, organs and whole organisms, which is based on the earlier discovered general growth law. Based on the obtained results and analysis of available biological models, we propose a general framework for modeling biological phenomena and discuss how it can be used in Virtual Liver Network project. The foundational idea of the study is that growth of cells, organs, systems and whole organisms, besides biomolecular machinery, is influenced by biophysical mechanisms acting at different scale levels. In particular, the general growth law uniquely defines distribution of nutritional resources between maintenance needs and biomass synthesis at each phase of growth and at each scale level. We exemplify the approach considering metabolic properties of growing human and dog livers and liver transplants. A procedure for verification of obtained results has been introduced too. We found that two examined dogs have high metabolic rates consuming about 0.62 and 1 gram of nutrients per cubic centimeter of liver per day, and verified this using the proposed verification procedure. We also evaluated consumption rate of nutrients in human livers, determining it to be about 0.088 gram of nutrients per cubic centimeter of liver per day for males, and about 0.098 for females. This noticeable difference can be explained by evolutionary development, which required females to have greater liver processing capacity to support pregnancy. We also found how much nutrients go to biomass synthesis and maintenance at each phase of liver and liver transplant growth. Obtained results demonstrate that the proposed approach can be used for finding metabolic characteristics of cells, organs, and whole organisms, which can further serve as important inputs and constraints for many applications in biology (such as protein expression), biotechnology (synthesis of substances), and medicine. PMID:24940740

  20. USING AN INTENSIVE ASSESSMENT METHOD TO CALIBRATE A RAPID WETLAND ASSESSMENT METHOD: AN EXAMPLE FROM NANTICOKE BASIN, DELAWARE AND MARYLAND, USA

    EPA Science Inventory

    The development of rapid assessment methods has become a priority for many organizations that want to report on the condition of wetlands at larger scales requiring many sampling sites. To have faith in these rapid methods, however, requires that they be verified with more compr...

  1. Spatially Resolved Chemical Imaging for Biosignature Analysis: Terrestrial and Extraterrestrial Examples

    NASA Astrophysics Data System (ADS)

    Bhartia, R.; Wanger, G.; Orphan, V. J.; Fries, M.; Rowe, A. R.; Nealson, K. H.; Abbey, W. J.; DeFlores, L. P.; Beegle, L. W.

    2014-12-01

    Detection of in situ biosignatures on terrestrial and planetary missions is becoming increasingly more important. Missions that target the Earth's deep biosphere, Mars, moons of Jupiter (including Europa), moons of Saturn (Titan and Enceladus), and small bodies such as asteroids or comets require methods that enable detection of materials for both in-situ analysis that preserve context and as a means to select high priority sample for return to Earth. In situ instrumentation for biosignature detection spans a wide range of analytical and spectroscopic methods that capitalize on amino acid distribution, chirality, lipid composition, isotopic fractionation, or textures that persist in the environment. Many of the existing analytical instruments are bulk analysis methods and while highly sensitive, these require sample acquisition and sample processing. However, by combining with triaging spectroscopic methods, biosignatures can be targeted on a surface and preserve spatial context (including mineralogy, textures, and organic distribution). To provide spatially correlated chemical analysis at multiple spatial scales (meters to microns) we have employed a dual spectroscopic approach that capitalizes on high sensitivity deep UV native fluorescence detection and high specificity deep UV Raman analysis.. Recently selected as a payload on the Mars 2020 mission, SHERLOC incorporates these optical methods for potential biosignatures detection on Mars. We present data from both Earth analogs that operate as our only examples known biosignatures and meteorite samples that provide an example of abiotic organic formation, and demonstrate how provenance effects the spatial distribution and composition of organics.

  2. Spectroscopic Detection of Pathogens

    SciTech Connect

    ALAM,M. KATHLEEN; TIMLIN,JERILYN A.; MARTIN,LAURA E.; HJELLE,DRIAN; LYONS,RICK; GARRISON,KRISTIN

    2000-11-01

    The goal of this LDRD Research project was to provide a preliminary examination of the use of infrared spectroscopy as a tool to detect the changes in cell cultures upon activation by an infectious agent. Due to a late arrival of funding, only 5 months were available to transfer and setup equipment at UTTM,develop cell culture lines, test methods of in-situ activation and collect kinetic data from activated cells. Using attenuated total reflectance (ATR) as a sampling method, live cell cultures were examined prior to and after activation. Spectroscopic data were collected from cells immediately after activation in situ and, in many cases for five successive hours. Additional data were collected from cells activated within a test tube (pre-activated), in both transmission mode as well as in ATR mode. Changes in the infrared data were apparent in the transmission data collected from the pre-activated cells as well in some of the pre-activated ATR data. Changes in the in-situ activated spectral data were only occasionally present due to (1) the limited time cells were studied and (2) incomplete activation. Comparison of preliminary data to infrared bands reported in the literature suggests the primary changes seen are due an increase in ribonucleic acid (RNA) production. This work will be continued as part of a 3 year DARPA grant.

  3. Geodynamic framework of large volcanic fields highlighted by SRTM DEMs: Method evaluation and perspectives exampled on three areas from the Cameroon Volcanic Line

    NASA Astrophysics Data System (ADS)

    Nkono, Collin; Féménias, Olivier; Demaiffe, Daniel

    2009-10-01

    This study is a part of a wider investigation to evaluate how much can be learnt by using low-cost methods such as systematic moderate-resolution remote sensing to map and quantify geological structures at the regional scale on very large volcanic provinces only partly studied in the field. Volcanic-centre and cinder-cone distribution, faults and structural lineaments are mapped combining Shuttle Radar Topography Mission (SRTM), Digital Elevation Models (DEMs) and Landsat satellite images. As an example of the method, we present the interpretation of structural data and morphological features of three contrasted areas from the Cameroon Volcanic Line (Tombel graben, Upper Benue valley, and Ngaoundéré area) for which local field studies are available for comparison. At a local scale, this remote-sensing method of mapping displays good to excellent correlations with previously published data and, by itself, it allows one to constrain the structural setting of each area. Numerical treatment of vent and cinder-cone localisation can be related to tension fractures ( T direction), whereas numerical treatment of the lineaments constrains the associated fault system to a single transtensional (strike-slip + extension) Riedel type fracture network. The first results on the Cameroon Volcanic Line are promising and could be used at a larger scale on numerous volcanic provinces for which field data are not yet available.

  4. Spectroscopic signatures of isomnerization

    E-print Network

    Baraban, Joshua Herschel Goldblum

    2013-01-01

    This thesis explores spectroscopic signatures of isomerization, especially new patterns that emerge and report on chemically relevant portions of the potential energy surface, such as the transition state. The most important ...

  5. Evaluation of Polycyclic Aromatic Hydrocarbons Using Analytical Methods, Toxicology, and Risk Assessment Research: Seafood Safety after a Petroleum Spill as an Example

    PubMed Central

    Overton, Edward; Frickel, Scott; Howard, Jessi; Wilson, Mark; Simon, Bridget; Echsner, Stephen; Nguyen, Daniel; Gauthe, David; Blake, Diane; Miller, Charles; Elferink, Cornelis; Ansari, Shakeel; Fernando, Harshica; Trapido, Edward; Kane, Andrew

    2013-01-01

    Background: Polycyclic aromatic hydrocarbons (PAHs) are abundant and widespread environmental chemicals. They are produced naturally and through man-made processes, and they are common in organic media, including petroleum. Several PAHs are toxic, and a subset exhibit carcinogenic activity. PAHs represent a range of chemical structures based on two or more benzene rings and, depending on their source, can exhibit a variety of side modifications resulting from oxygenation, nitrogenation, and alkylation. Objectives: Here we discuss the increasing ability of contemporary analytical methods to distinguish not only different chemical structures among PAHs but also their concentrations in environmental media. Using seafood contamination following the Deepwater Horizon accident as an example, we identify issues that are emerging in the PAH risk assessment process because of increasing analytical sensitivity for individual PAHs, and we describe the paucity of toxicological literature for many of these compounds. Discussion: PAHs, including the large variety of chemically modified or substituted PAHs, are naturally occurring and may constitute health risks if human populations are exposed to hazardous levels. However, toxicity evaluations have not kept pace with modern analytic methods and their increased ability to detect substituted PAHs. Therefore, although it is possible to measure these compounds in seafood and other media, we do not have sufficient information on the potential toxicity of these compounds to incorporate them into human health risk assessments and characterizations. Conclusions: Future research efforts should strategically attempt to fill this toxicological knowledge gap so human health risk assessments of PAHs in environmental media or food can be better determined. This is especially important in the aftermath of petroleum spills. Citation: Wickliffe J, Overton E, Frickel S, Howard J, Wilson M, Simon B, Echsner S, Nguyen D, Gauthe D, Blake D, Miller C, Elferink C, Ansari S, Fernando H, Trapido E, Kane A. 2014. Evaluation of polycyclic aromatic hydrocarbons using analytical methods, toxicology, and risk assessment research: seafood safety after a petroleum spill as an example. Environ Health Perspect 122:6–9;?http://dx.doi.org/10.1289/ehp.1306724 PMID:24213154

  6. Using data mining techniques to explore physicians' therapeutic decisions when clinical guidelines do not provide recommendations: methods and example for type 2 diabetes

    PubMed Central

    2009-01-01

    Background Clinical guidelines carry medical evidence to the point of practice. As evidence is not always available, many guidelines do not provide recommendations for all clinical situations encountered in practice. We propose an approach for identifying knowledge gaps in guidelines and for exploring physicians' therapeutic decisions with data mining techniques to fill these knowledge gaps. We demonstrate our method by an example in the domain of type 2 diabetes. Methods We analyzed the French national guidelines for the management of type 2 diabetes to identify clinical conditions that are not covered or those for which the guidelines do not provide recommendations. We extracted patient records corresponding to each clinical condition from a database of type 2 diabetic patients treated at Avicenne University Hospital of Bobigny, France. We explored physicians' prescriptions for each of these profiles using C5.0 decision-tree learning algorithm. We developed decision-trees for different levels of detail of the therapeutic decision, namely the type of treatment, the pharmaco-therapeutic class, the international non proprietary name, and the dose of each medication. We compared the rules generated with those added to the guidelines in a newer version, to examine their similarity. Results We extracted 27 rules from the analysis of a database of 463 patient records. Eleven rules were about the choice of the type of treatment and thirteen rules about the choice of the pharmaco-therapeutic class of each drug. For the choice of the international non proprietary name and the dose, we could extract only a few rules because the number of patient records was too low for these factors. The extracted rules showed similarities with those added to the newer version of the guidelines. Conclusion Our method showed its usefulness for completing guidelines recommendations with rules learnt automatically from physicians' prescriptions. It could be used during the development of guidelines as a complementary source from practice-based knowledge. It can also be used as an evaluation tool for comparing a physician's therapeutic decisions with those recommended by a given set of clinical guidelines. The example we described showed that physician practice was in some ways ahead of the guideline. PMID:19515252

  7. Potential and limitations of the ESR dating method applied to Lower Pleistocene epoch: some examples from Orce (Guadix-Baza basin, Andalusia, Spain)

    NASA Astrophysics Data System (ADS)

    Duval, Mathieu; Falguères, Christophe; Bahain, Jean-Jacques; Voinchet, Pierre; Grün, Rainer

    2010-05-01

    The range of absolute dating methods potentially applicable in archaeological and/or geological context appears quite limited for the Lower Pleistocene epoch. Indeed, their use is constrained by several factors such as the sedimentary context, the kind of material in situ available or the studied time range. Among these methods, Electron Spin Resonance (ESR) is undoubtedly the most commonly used for ancient archaeological sites, mainly because it can be applied to a large range of material: flowstone, sedimentary quartz and fossil teeth for example. The development of this method is therefore really crucial in order to complete the chronostratigraphical framework of the first human settlement in Europe. To illustrate this, we worked on several sites in the Guadix-Baza basin (Andalusia, Spain), one of the foremost places in Europe with evidence of early human occupation. The basin has accumulated a massive sequence of Neogen-Quaternary sediments which contains a detailed archive of palaeoenvironmental and palaeoclimatic changes since the Miocene. The numerous palaeontological remains discovered from more than a hundred sites, together with a well-defined magnetostratigraphical framework, have established the basin as a reference sequence for the European Pliocene-Quaternary period. The most famous Plio-Pleistocene localities are located in the eastern part of the basin, near the village of Orce. The sites of Fuente Nueva III and Barranco León have delivered an archaic lithic industry associated with Early Pleistocene fauna, indicating one of the oldest occupations of Western Europe. A third site, Venta Micena, which contained large and detailed palaeontological assemblages (several thousands of remains), has become a reference locality for the Early Pleistocene biochronology. The chronostratigraphical framework of these sites was established mainly by the combination of several methods: biochronology (small and large-mammals) and palaeomagnetism. In order to complement this framework and to test the reliability of the ESR dating method, fossil teeth and sedimentary quartz recovered from these three localities were analysed. Our results unambiguously demonstrate the antiquity of the sites and their Early Pleistocene ages, but show also some methodological limits of the ESR method for such ancient periods in fluvio-lacustrine sedimentary environments.

  8. Spectroscopic analysis of coal liquids

    SciTech Connect

    Kershaw, J.R. )

    1989-01-01

    This book reviews the analysis of coal-derived liquids by modern spectroscopic techniques. All the major techniques used in the analysis of coal liquids are included with detailed chapters on mass, infrared, ultraviolet and luminescence, nuclear magnetic resonance, and electron spin resonance spectroscopy. Each method is critically evaluated and the limitations and problems that the complexity of typical coal liquids impose on each technique are discussed. The book also includes a discussion of solvent fractionation, chromatographic separations, and the pyrolysis and hydropyrolysis of coal liquids. A detailed review of the composition of coal liquids from various coal liquefaction processes and a brief introduction to coal science are also included.

  9. Use of new field methods of semen analysis in the study of occupational hazards to reproduction: the example of ethylene dibromide

    SciTech Connect

    Schrader, S.M.; Ratcliffe, J.M.; Turner, T.W.; Hornung, R.W.

    1987-12-01

    Increasing attention has been paid to the use of semen analysis as an indicator of exposure to potential mutagenic and reproductive hazards. In the infertility clinic setting, semen evaluations include the measurement of sperm concentration, volume, pH, motility, velocity and morphology, the analysis of seminal plasma to evaluate accessory sex gland function and, in some cases, the in vitro evaluation of fertilization capacity and sperm-cervical mucus interaction. To date, however, the study of semen characteristics of occupationally exposed populations has been confined principally to the measurement of sperm concentration and sperm morphology. This has been largely due to the unavailability of portable equipment suitable for the measurement of other semen characteristics and the difficulty of obtaining fresh semen samples in the field setting. National Institute for Occupational Safety and Health researchers have developed mobile laboratory facilities which enable us to evaluate fresh samples, in the field, for semen characteristics in addition to concentration and morphology. This paper describes the application of these methods using the example of our recent cross-sectional study of workers occupationally exposed to ethylene dibromide in the papaya fumigation industry. We discuss our findings in the context of the usefulness of semen analysis as an indicator of occupational hazards to male reproduction.

  10. Research on the calculation method of shale and tuff content: taking tuffaceous reservoirs of X depression in the Hailar-Tamtsag Basin as an example

    NASA Astrophysics Data System (ADS)

    Liu, Sihui; Huang, Buzhou; Pan, Baozhi; Wang, Guiping; Sun, Fengxian; Qiu, Haibo; Guo, Yuhang; Fang, Chunhui; Jiang, Bici

    2015-10-01

    Shale content is known in reservoir evaluation as an important parameter in well logging. However, the log response characteristics are simultaneously affected by shale and tuff existing in tuffaceous sandstone reservoirs. Due to the fact that tuff content exerts an influence on the calculation of shale content, the former is equally important as the latter. Owing to the differences in the source and composition between shale and tuff, the calculation of tuff content using the same methods for shale content cannot meet the accuracy requirements of logging evaluation. The present study takes the tuffaceous reservoirs in the X depression of the Hailar-Tamtsag Basin as an example. The differences in the log response characteristics between shale and tuff are theoretically analyzed and verified using core analysis data. The tuff is then divided into fine- and coarse-grained fractions, according to the differences in the distribution of the radioactive elements, uranium, thorium and potassium. Next, a volume model suitable for tuffaceous sandstone reservoirs is established to include a sandstone matrix, shale, fine-grained tuff, coarse-grained tuff and pore. A comparison of three optimization algorithms shows that the particle swarm optimization (PSO) yields better calculation results with small mean errors. The resistivity differences among shale, fine-grained tuff and coarse-grained tuff are considered in the calculation of saturation. The water saturation of tuffaceous reservoirs is computed using the improved Poupon’s equation, which is suitable for tuffaceous sandstone reservoirs with low water salinity. The method is used in well Y, and is shown to have a good application effect.

  11. A Spectroscopic-Based Laboratory Experiment for Protein Conformational Studies

    ERIC Educational Resources Information Center

    Ramos, Carlos Henrique I.

    2004-01-01

    This article describes a practical experiment for teaching basic spectroscopic techniques to introduce the topic of protein conformational change to students in the field of molecular biology, biochemistry, or structural biology. The spectroscopic methods employed in the experiment are absorbance, for protein concentration measurements, and…

  12. X-Ray Absorption And EPR Spectroscopic Studies of the Biotransformations of Chromium(Vi) in Mammalian Cells. Is Chromodulin An Artifact of Isolation Methods?

    SciTech Connect

    Levina, A.; Harris, H.H.; Lay, P.A.; /Sydney U.

    2007-07-10

    Very different biological activities are usually ascribed to Cr(VI) (a toxin and carcinogen) and Cr(III) (an antidiabetic agent), although recent evidence suggests that both these types of actions are likely to arise from cellular uptake of varying concentrations of Cr(VI). The first systematic study of XANES spectra of Cr(III) complexes formed in Cr(VI)-treated mammalian cells (A549, HepG2, V79, and C2C12 cell lines), and in subcellular fractions of A549 cells, has been performed using a library of XANES spectra of model Cr(III) complexes. The results of multiple linear regression analyses of XANES spectra, in combination with multiple-scattering fits of XAFS spectra, indicate that Cr(III) formed in Cr(VI)-treated cells is most likely to bind to carboxylato, amine, and imidazole residues of amino acids, and to a lesser extent to hydroxo or aqua ligands. A combination of XANES and EPR spectroscopic data for Cr(VI)-treated cells indicates that the main component of Cr(III) formed in such cells is bound to high-molecular-mass ligands (>30 kDa, probably proteins), but significant redistribution of Cr(III) occurs during the cell lysis, which leads to the formation of a low-molecular-mass (<30 kDa) Cr(III)-containing fraction. The spectroscopic (XANES, XAFS, and EPR) properties of this fraction were strikingly similar to those of the purported natural Cr(III)-containing factor, chromodulin, that was reported to be isolated from the reaction of Cr(VI) with liver. These data support the hypothesis that a chromodulin-like species, which is formed from such a reaction, is an artifact of the reported isolation procedure.

  13. Spectroscopic wear detector

    NASA Technical Reports Server (NTRS)

    Madzsar, George C. (inventor)

    1993-01-01

    The elemental composition of a material exposed to hot gases and subjected to wear is determined. Atoms of an elemental species not appearing in this material are implanted in a surface at a depth based on the maximum allowable wear. The exhaust gases are spectroscopically monitored to determine the exposure of these atoms when the maximum allowable wear is reached.

  14. Spectroscopic measurements of solar wind generation

    NASA Technical Reports Server (NTRS)

    Kohl, J. L.; Withbroe, G. L.; Zapata, C. A.; Noci, G.

    1983-01-01

    Spectroscopically observable quantities are described which are sensitive to the primary plasma parameters of the solar wind's source region. The method is discussed in which those observable quantities are used as constraints in the construction of empirical models of various coronal structures. Simulated observations are used to examine the fractional contributions to observed spectral intensities from coronal structures of interest which co-exist with other coronal structures along simulated lines-of-sight. The sensitivity of spectroscopic observables to the physical parameters within each of those structures is discussed.

  15. How specific Raman spectroscopic models are: a comparative study between different cancers

    NASA Astrophysics Data System (ADS)

    Singh, S. P.; Kumar, K. Kalyan; Chowdary, M. V. P.; Maheedhar, K.; Krishna, C. Murali

    2010-02-01

    Optical spectroscopic methods are being contemplated as adjunct/ alternative to existing 'Gold standard' of cancer diagnosis, histopathological examination. Several groups are actively pursuing diagnostic applications of Ramanspectroscopy in cancers. We have developed Raman spectroscopic models for diagnosis of breast, oral, stomach, colon and larynx cancers. So far, specificity and applicability of spectral- models has been limited to particular tissue origin. In this study we have evaluated explicitly of spectroscopic-models by analyzing spectra from already developed spectralmodels representing normal and malignant tissues of breast (46), cervix (52), colon (25), larynx (53), and oral (47). Spectral data was analyzed by Principal Component Analysis (PCA) using scores of factor, Mahalanobis distance and Spectral residuals as discriminating parameters. Multiparametric limit test approach was also explored. The preliminary unsupervised PCA of pooled data indicates that normal tissue types were always exclusive from their malignant counterparts. But when we consider tissue of different origin, large overlap among clusters was found. Supervised analysis by Mahalanobis distance and spectral residuals gave similar results. The 'limit test' approach where classification is based on match / mis-match of the given spectrum against all the available spectra has revealed that spectral models are very exclusive and specific. For example breast normal spectral model show matches only with breast normal spectra and mismatch to rest of the spectra. Same pattern was seen for most of spectral models. Therefore, results of the study indicate the exclusiveness and efficacy of Raman spectroscopic-models. Prospectively, these findings might open new application of Raman spectroscopic models in identifying a tumor as primary or metastatic.

  16. Study on the interaction between methyl jasmonate and the coiled-coil domain of rice blast resistance protein Pi36 by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Liu, Xin Q.; Zhang, Dan; Zhang, Xiang M.; Wang, Chun T.; Liu, Xue Q.; Tan, Yan P.; Wu, Yun H.

    2012-03-01

    Interaction between the coiled-coil domain of rice blast resistance protein Pi36 and methyl-jasmonate (MeJA) was studied by fluorescence and UV-vis spectroscopic techniques. The quenching mechanism of fluorescence of MeJA by this domain was discussed to be a static quenching procedure. Fluorescence quenching was explored to measure the number of binding sites n and apparent binding constants K. The thermodynamics parameters ?H, ?G, ?S were also calculated. The results indicate the binding reaction was not entropy-driven but enthalpy-driven, and hydrophobic binding played major role in the interaction. The binding sites of MeJA with the coiled-coil structural domain of rice blast resistance protein Pi36 were found to approach the microenvironment of both Tyr and Trp by the synchronous fluorescence spectrometry. The distance r between donor (the coiled-coil domain of rice blast resistance protein Pi36) and acceptor (MeJA) was obtained according to Förster theory of non-radioactive energy transfer.

  17. Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push-pull styryl-benzimidazole dyes.

    PubMed

    J?drzejewska, B; O?mia?owski, B; Zale?ny, R

    2016-01-01

    The synthesis and spectroscopic properties of a series of substituted 1,3-dimethyl-2-aminostyrylbenzimidazolium iodides are described and discussed. The products were identified by NMR, IR and UV-Vis spectroscopy and elemental analysis. Their electronic absorption and fluorescence band positions are affected by the character of the substituent and by the solvent polarity. The fluorescence decay of the dyes shows two lifetimes interpreted in terms of emission from two forms of the dye in the excited state. Moreover, the photochemical trans?cis isomerization is reported for these compounds. It occurs from the first excited singlet state of the trans isomer to the cis isomer following a trans-S0? S1 excitation. The electron-donating character of the substituent in a styrene moiety is one of the crucial factors influencing the photoisomerization process. The structure of the cis isomer was established by (1)H and (15)N NMR. Experimental studies are supported by the results of quantum chemical calculations. PMID:26692103

  18. FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

    NASA Astrophysics Data System (ADS)

    Sas, E. B.; Kurt, M.; Karabacak, M.; Poiyamozhi, A.; Sundaraganesan, N.

    2015-02-01

    In this study, geometrical optimization, FT-IR (4000-400 cm-1), FT-Raman (4000-40 cm-1), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and 1H and 13C nuclear magnetic resonance (NMR) studies of 2-Bromo-1H-Benzimidazol (abbreviated as 2Br1HB) were undertaken by utilizing DFT/B3LYP with 6-311+G(d,p) basis set. The results of the calculations were applied to simulate spectra of the title compound, which show good agreement with observed spectra. Complete vibrational assignments, analysis and correlations of the fundamental modes for 2Br1HB compound were carried out. Stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions were studied by using the total density of states (TDOS), partial density of states (PDOS), and overlap population density of states (OPDOS). The electronic properties like HOMO-LUMO energies and molecular electrostatic potential (MEP) analysis were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions take place within the molecule. Mulliken population analysis on atomic charges was also calculated. Good correlation between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated gauge-including atomic orbital (GIAO) shielding tensors were found.

  19. A Comparison of Near- and Mid-Infrared Spectroscopic Methods for the Analysis of Several Nutritionally Important Chemical Substances in the Chinese Yam (Dioscorea opposita): Total Sugar, Polysaccharides, and Flavonoids.

    PubMed

    Zhuang, Hua; Ni, Yongnian; Kokot, Serge

    2015-04-01

    The Chinese yam (Dioscorea opposita) is a basic food in Asia and especially China. Consequently, an uncomplicated, reliable method should be available for the analysis of the quality and origin of the yams. Thus, near-infrared (NIR) and mid-infrared (mid-IR) spectroscopic methods were developed to discriminate among Chinese yam samples collected from four geographical regions. The yam samples were analyzed also for total sugar, polysaccharides, and flavonoids. These three analytes were used to compare the performance of the analytical methods. Overlapping spectra were resolved using chemometrics methods. Such spectra were compared qualitatively using principal component analysis (PCA) and quantitatively using partial least squares (PLS) and least squares-support vector machine (LS-SVM) models. We discriminated among the four sets of yam data using PCA, and the NIR data performed somewhat better than the mid-IR data. We constructed the PLS and LS-SVM calibration models for the prediction of the three key variables, and the LS-SVM model produced better results. Also, the NIR prediction model produced better outcomes than the mid-IR prediction model. Thus, both infrared (IR) techniques performed well for the analysis of the three key analytes, and the samples were qualitatively discriminated according to their provinces of origin. Both techniques may be recommended for the analysis of Chinese yams, although the NIR technique would be preferred. PMID:25742643

  20. Comparative investigation of methods for the numerical prediction of motion of asteroids that approach the Earth: Example of the 99942 Apophis asteroid

    NASA Astrophysics Data System (ADS)

    Smirnov, E. A.; Timoshkova, E. I.

    2014-03-01

    Using the 99942 Apophis asteroid (currently known as one of the most dangerous asteroids that is approaching the Earth) as an example, we estimate the error of predicting its motion with the use of several integrators over the time interval from 2012 to 2029. The minimum distance (and its error) between the Earth's center and Apophis was estimated for the rendezvous moment on April 13, 2029. It is shown that this error for various integrators is comparable in the order of magnitude with the influence of certain components of the dynamic model of motion, such as, for example, the influence of harmonics of the Earth's gravitational filed, solar-light pressure, the Jarkowski effect, etc.

  1. Example based lesion segmentation

    NASA Astrophysics Data System (ADS)

    Roy, Snehashis; He, Qing; Carass, Aaron; Jog, Amod; Cuzzocreo, Jennifer L.; Reich, Daniel S.; Prince, Jerry; Pham, Dzung

    2014-03-01

    Automatic and accurate detection of white matter lesions is a significant step toward understanding the progression of many diseases, like Alzheimer's disease or multiple sclerosis. Multi-modal MR images are often used to segment T2 white matter lesions that can represent regions of demyelination or ischemia. Some automated lesion segmentation methods describe the lesion intensities using generative models, and then classify the lesions with some combination of heuristics and cost minimization. In contrast, we propose a patch-based method, in which lesions are found using examples from an atlas containing multi-modal MR images and corresponding manual delineations of lesions. Patches from subject MR images are matched to patches from the atlas and lesion memberships are found based on patch similarity weights. We experiment on 43 subjects with MS, whose scans show various levels of lesion-load. We demonstrate significant improvement in Dice coefficient and total lesion volume compared to a state of the art model-based lesion segmentation method, indicating more accurate delineation of lesions.

  2. ¹?C(n,?) ¹?C as a Test Case in the Evaluation of a New Method to Determine Spectroscopic Factors Using Asymptotic Normalization Coefficients 

    E-print Network

    McCleskey, Matthew Edgar

    2012-02-14

    With new radioactive isotope accelerators coming online in the next decade, the problem of extracting reliable nuclear structure information from reactions with unstable nuclei deserves considerable attention. A method has been proposed to determine...

  3. MARSAME Illustrative Examples 8 ILLUSTRATIVE EXAMPLES

    E-print Network

    an example of a disposition survey for a large quantity of bulk material at a mineral processing facility 8.4 are based on the same mineral processing facility that serves as the basis for Section 8 information are presented in Section 8.3 only and are omitted from Section 8.4. 8.2 Mineral Processing

  4. Validating Raman spectroscopic calibrations of phonon deformation potentials in silicon single crystals: A comparison between ball-on-ring and micro-indentation methods

    NASA Astrophysics Data System (ADS)

    Miyatake, Takahiro; Pezzotti, Giuseppe

    2011-11-01

    Of main interest in the present work is a quantitative comparison between the phonon deformation potential (PDP) values determined for silicon single crystals by two different calibration methods: (i) a macroscopic method exploiting the stress field developed in a ball-on-ring (biaxial) bending configuration; and (ii) a microscopic method using the residual stress field stored around an indentation print. A comparison between the two methods helps to establish the reliability limits for experimental stress analyses in the (001), (011), and (111) planes of silicon devices by means of polarized Raman spectroscopy. Emphasis is also placed on evaluating the degree of precision involved with using a closed-form equation (i.e., as proposed by other authors), which describes the stress state when different crystallographic planes of the Si sample are loaded in the ball-on- ring jig. A comparison between stress profiles obtained by such equations and those computed by the finite element method (FEM) in the loaded disk reveals a clear discrepancy for the (011) plane. Such a discrepancy could be attributed to elastic coupling and anisotropic effects (particularly relevant along the <011> direction), which can lead to errors up to 15% in computing the stress field stored in the silicon lattice.

  5. Nonconventional tight-binding method for the calculation of the total energy and spectroscopic energies of atomic clusters: Transferable parameters for silicon

    E-print Network

    Swihart, Mark T.

    . Sulaymanov, and F. T. Umarova Institute of Nuclear Physics of Uzbekistan Academy of Sciences, Tashkent 702132 of the above properties with accuracy comparable to state-of-the-art ab initio methods. This dem- onstrates and Eee inter are nuclear-nuclear and interatomic electron-electron interaction energies, respectively

  6. EMERGING INFRARED LASER ABSORPTION SPECTROSCOPIC

    E-print Network

    -reflector), such as light detection and ranging (LIDAR), differential optical ab- sorption spectroscopy (DOAS), laserCHAPTER 4 EMERGING INFRARED LASER ABSORPTION SPECTROSCOPIC TECHNIQUES FOR GAS ANALYSIS Frank K, Aiken, SC 4.1 Introduction Laser based spectroscopic techniques are useful for the quantitative

  7. Adjusted blank correction method for UV-vis spectroscopic analysis of PTIO-coated filters used in nitrogen oxide passive samplers

    NASA Astrophysics Data System (ADS)

    DeForest Hauser, Cindy; Battle, Paul; Mace, Nina

    Passive sampling devices are popular in applications which do not require the monitoring of hourly concentrations. Nitrogen oxides are often collected using filters coated with 2-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide (PTIO). The filter extract can then be analyzed using flow injection analysis ion chromatography fitted with a copper/cadmium reduction column or UV-vis spectroscopy. When the latter is used to measure low concentrations of nitrogen oxides, absorbance by PTIO at the analytical wavelength of 545 nm contributes significantly. PTIO concentration on the filter also shows variation with filter storage and exposure time not accounted for in a single point blank subtraction at the analytical wavelength. A method is presented that uses a scaling factor to account for variations in concentration of PTIO on the field blank and provides a more accurate method for determining and correcting for the PTIO contribution to absorption when measuring ambient nitrogen oxide concentrations.

  8. Raman spectroscopic analysis of cyanogenic glucosides in plants: development of a flow injection surface-enhanced Raman scatter (FI-SERS) method for determination of cyanide.

    PubMed

    Thygesen, Lisbeth Garbrecht; Jørgensen, Kirsten; Møller, Birger Lindberg; Engelsen, Søren Balling

    2004-02-01

    Cyanogenic glucosides were studied using Raman spectroscopy. Spectra of the crystal forms of linamarin, linustatin, neolinustatin, amygdalin, sambunigrin, and dhurrin were obtained using a Raman spectrograph microscope equipped with a 532 nm laser. The position of the signal from the C identical with N triple bond of the cyanohydrin group was influenced by the nature of the side group and was above 2240 cm(-1) for the three cyanogenic glucosides that contain a neighboring aromatic ring, and below or partially below 2240 cm(-1) for the non-aromatic cyanoglucosides. Signals from the CN bond of linamarin/lotaustralin in leaves and roots from a medium cyanogenic cassava variety were obtained in situ using a Fourier transform near-infrared (FT-NIR) Raman interferometer with a 1064 nm laser, but the signal was very weak and difficult to obtain. A spectrum containing a signal from the CN bond of dhurrin in a freeze-dried sorghum leaf was also obtained using this instrument. Surface-enhanced Raman Spectroscopy (SERS) was demonstrated to be a more sensitive method that enabled determination of the cyanogenic potential of plant tissue. The SERS method was optimized by flow injection (FI) using a colloidal gold dispersion as effluent. Potential problems and pitfalls of the method are discussed. PMID:15000716

  9. New validated liquid chromatographic and chemometrics-assisted UV spectroscopic methods for the determination of two multicomponent cough mixtures in syrup.

    PubMed

    Hadad, Ghada M; El-Gindy, Alaa; Mahmoud, Waleed M M

    2008-01-01

    Multivariate spectrophotometric calibration and liquid chromatographic (LC) methods were applied to the determination of 2 multicomponent mixtures containing diprophylline, guaiphenesin, methylparaben, and propylparaben (Mixture 1), or clobutinol, orciprenaline, saccharin sodium, and sodium benzoate (Mixture 2). For the multivariate spectrophotometric calibration methods, principal component regression (PCR) and partial least-squares regression (PLS-1), a calibration set of the mixtures consisting of the components of each mixture was prepared in 0.1 M HCl. Analytical figures of merit such as sensitivity, selectivity, limit of quantitation, and limit of detection were determined for both PLS-1 and PCR. The LC separation was achieved on a reversed-phase C18 analytical column by using isocratic elution with 20 mM potassium dihydrogen phosphate, pH 3.3-acetonitrile (55 + 45, v/v) as the mobile phase and UV detection at 260 and 220 nm for Mixture 1 and Mixture 2, respectively. The proposed methods were validated and successfully applied to the analysis of pharmaceutical formulations and laboratory-prepared mixtures containing the 2 multicomponent combinations. PMID:18376584

  10. Exploring supervised neighborhood preserving embedding (SNPE) as a nonlinear feature extraction method for vibrational spectroscopic discrimination of agricultural samples according to geographical origins.

    PubMed

    Lee, Sanguk; Hwang, Jinyoung; Lee, Hyeseon; Chung, Hoeil

    2015-11-01

    Supervised neighborhood preserving embedding (SNPE), a nonlinear dimensionality reduction method, was employed to represent near-infrared (NIR) and Raman spectral features of agricultural samples (Angelica gigas, sesame, and red pepper), and the newly constructed variables were used to discriminate their geographical origins. This study was done to evaluate the potential of SNPE for recognizing minute spectral differences between classes by preserving local relationships, in comparison with widely adopted linear feature representation methods such as principal component analysis (PCA) and partial least squares (PLS). For this purpose, diffuse reflectance NIR spectral datasets of Angelica gigas, sesame, and red pepper, and a Raman spectral dataset of the same red pepper were prepared. The spectra were represented into new variables in reduced dimensions by PCA, PLS, neighborhood preserving embedding (NPE), and SNPE, and the represented variables were used to determine the geographical origins of samples by using the k-nearest neighbor (k-NN) and support vector machine (SVM). The combination of SNPE and SVM differentiated the geographical origins with improved accuracy. Overall results demonstrate that SNPE is a valuable alternative feature representation method, especially when complex and highly overlapping vibrational spectra are used for analysis. PMID:26452914

  11. Electromagnetic and geochemical methods applied to investigations of hydrothermal/volcanic unrests: Examples of Taal (Philippines) and Miyake-jima (Japan) volcanoes

    NASA Astrophysics Data System (ADS)

    Zlotnicki, Jacques; Sasai, Y.; Toutain, J. P.; Villacorte, E.; Harada, M.; Yvetot, P.; Fauquet, F.; Bernard, A.; Nagao, T.; Phivolcs Team

    Magnetic, -electric and -electromagnetic phenomena (EM) are almost always observed on volcanoes before and during volcanic eruptions, if EM methods are well-designed and applied on the field. But unfortunately these methods are, most often, still used independently. They also do not benefit of dense inter-correlated networks which should allow more accurate results and fine modelling of the volcanic activity. On volcanoes which display hydrothermal/magmatic unrests, EM methods can be combined with geochemical (GC) methods. The integration of these methods allows us to image in detail hydrothermal systems, to find out possible scenarios of volcanic unrest, and to monitor the on-going activity with some knowledge on the sources of heat, gas and fluid transfers. The objectives of this paper is (1) to outline the appearance and the characteristics of EM signals before an eruptive event when multi-EM methods are applied on the field, (2) to sketch out the complementary between EM and GC methods when these methods are jointly applied on volcanic/hydrothermal systems. Two case studies are given in the paper. On Miyake-jima volcano in Japan integrated EM methods started in 1995. Although the seismicity only appeared 13 days before the July 8, 2000 collapse of the summit, changes in the magnetic field, electrical resistivity and electric potential have progressively appeared after 1996. Based on geophysical observations and on continuous magnetotelluric soundings, a synthesis of the EM observations allows proposing a coherent model of the volcano unrest. The second case study is Taal volcano in Philippines on which sporadic, but sometimes intense, seismic crises are observed since 1992. A strong and large scale hydrothermal system stands on the volcano and is periodically re-activated. Commonly applied since 2005, combined EM and GC methods give an accurate description of the hydrothermal activity and heat discharge. EM methods, as magnetic and self-potential, map the hydrothermal system and locate the source of thermal and fluid transfers at depth, while soil degassing and thermal imageries clearly point out the location of the most active areas where thermal discharges take place. GC methods also specify the origin of the gas and fluids escaping from faults, fumaroles, and geothermal areas. Between 2005 and 2007, no large change in the hydrothermal activity took place, in spite of sporadic seismic swarms and surface activities which could lead to sudden phreatic explosions. The heat discharge of the volcano is estimated and monitored with time, based on repeated surveys. Such combined EM and GC methods are now integrated in the monitoring of the slow unrest of the volcano.

  12. Comparison of a new GIS-based technique and a manual method for determining sinkhole density: An example from Illinois' sinkhole plain

    USGS Publications Warehouse

    Angel, J.C.; Nelson, D.O.; Panno, S.V.

    2004-01-01

    A new Geographic Information System (GIS) method was developed as an alternative to the hand-counting of sinkholes on topographic maps for density and distribution studies. Sinkhole counts were prepared by hand and compared to those generated from USGS DLG data using ArcView 3.2 and the ArcInfo Workstation component of ArcGIS 8.1 software. The study area for this investigation, chosen for its great density of sinkholes, included the 42 public land survey sections that reside entirely within the Renault Quadrangle in southwestern Illinois. Differences between the sinkhole counts derived from the two methods for the Renault Quadrangle study area were negligible. Although the initial development and refinement of the GIS method required considerably more time than counting sinkholes by hand, the flexibility of the GIS method is expected to provide significant long-term benefits and time savings when mapping larger areas and expanding research efforts. ?? 2004 by The National Speleological Society.

  13. Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods.

    PubMed

    Shahidha, R; Al-Saadi, Abdulaziz A; Muthu, S

    2015-01-01

    The FTIR (4000-400 cm(-1)), FT-Raman (4000-100 cm(-1)) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (?) and related properties (?, ? and ??) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine. PMID:25011041

  14. Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods

    NASA Astrophysics Data System (ADS)

    Shahidha, R.; Al-Saadi, Abdulaziz A.; Muthu, S.

    2015-01-01

    The FTIR (4000-400 cm-1), FT-Raman (4000-100 cm-1) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (?) and related properties (?, ? and ??) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine.

  15. Standard test method for determination of impurities in plutonium: acid dissolution, ion exchange matrix separation, and inductively coupled plasma-atomic emission spectroscopic (ICP/AES) analysis

    E-print Network

    American Society for Testing and Materials. Philadelphia

    2003-01-01

    1.1 This specification covers blended uranium trioxide (UO3), U3O8, or mixtures of the two, powders that are intended for conversion into a sinterable uranium dioxide (UO2) powder by means of a direct reduction process. The UO2 powder product of the reduction process must meet the requirements of Specification C 753 and be suitable for subsequent UO2 pellet fabrication by pressing and sintering methods. This specification applies to uranium oxides with a 235U enrichment less than 5 %. 1.2 This specification includes chemical, physical, and test method requirements for uranium oxide powders as they relate to the suitability of the powder for storage, transportation, and direct reduction to UO2 powder. This specification is applicable to uranium oxide powders for such use from any source. 1.3 The scope of this specification does not comprehensively cover all provisions for preventing criticality accidents, for health and safety, or for shipping. Observance of this specification does not relieve the user of th...

  16. Spatially resolved energy dispersive x-ray spectroscopic method for in-situ evaluation of mechanical properties during the growth of a C - Pt composite nanowire

    SciTech Connect

    Banerjee, Amit; Banerjee, S. S.

    2014-05-15

    A core-shell type C-Pt composite nanowire is fabricated using focused ion and electron beam induced chemical vapor deposition techniques. Using information from spatially resolved energy dispersive x-ray spectra, we detect the resonance vibration in the C-Pt composite nanowire. We use this method to measure the Young's moduli of the constituents (C, Pt) of the composite nanowire and also estimate the density of the FEB CVD grown Pt shell surrounding the C core. By measuring the resonance characteristics of the composite nanowire we estimate a Pt shell growth rate of ?0.9 nms{sup ?1}. The study is analyzed to suggest that the Pt shell growth mechanism is primarily governed by the sticking coefficient of the organometallic vapor on the C nanowire core.

  17. Improvement of near infrared spectroscopic (NIRS) analysis of caffeine in roasted Arabica coffee by variable selection method of stability competitive adaptive reweighted sampling (SCARS)

    NASA Astrophysics Data System (ADS)

    Zhang, Xuan; Li, Wei; Yin, Bin; Chen, Weizhong; Kelly, Declan P.; Wang, Xiaoxin; Zheng, Kaiyi; Du, Yiping

    2013-10-01

    Coffee is the most heavily consumed beverage in the world after water, for which quality is a key consideration in commercial trade. Therefore, caffeine content which has a significant effect on the final quality of the coffee products requires to be determined fast and reliably by new analytical techniques. The main purpose of this work was to establish a powerful and practical analytical method based on near infrared spectroscopy (NIRS) and chemometrics for quantitative determination of caffeine content in roasted Arabica coffees. Ground coffee samples within a wide range of roasted levels were analyzed by NIR, meanwhile, in which the caffeine contents were quantitative determined by the most commonly used HPLC-UV method as the reference values. Then calibration models based on chemometric analyses of the NIR spectral data and reference concentrations of coffee samples were developed. Partial least squares (PLS) regression was used to construct the models. Furthermore, diverse spectra pretreatment and variable selection techniques were applied in order to obtain robust and reliable reduced-spectrum regression models. Comparing the respective quality of the different models constructed, the application of second derivative pretreatment and stability competitive adaptive reweighted sampling (SCARS) variable selection provided a notably improved regression model, with root mean square error of cross validation (RMSECV) of 0.375 mg/g and correlation coefficient (R) of 0.918 at PLS factor of 7. An independent test set was used to assess the model, with the root mean square error of prediction (RMSEP) of 0.378 mg/g, mean relative error of 1.976% and mean relative standard deviation (RSD) of 1.707%. Thus, the results provided by the high-quality calibration model revealed the feasibility of NIR spectroscopy for at-line application to predict the caffeine content of unknown roasted coffee samples, thanks to the short analysis time of a few seconds and non-destructive advantages of NIRS.

  18. Infrared and Raman spectroscopic methods for characterization of Taxus baccata L.--Improved taxane isolation by accelerated quality control and process surveillance.

    PubMed

    Gudi, Gennadi; Krähmer, Andrea; Koudous, Iraj; Strube, Jochen; Schulz, Hartwig

    2015-10-01

    Different yew species contain poisonous taxane alkaloids which serve as resources for semi-synthesis of anticancer drugs. The highly variable amounts of taxanes demand new methods for fast characterization of the raw plant material and the isolation of the target structures during phyto extraction. For that purpose, applicability of different vibrational spectroscopy methods in goods receipt of raw plant material and in process control was investigated and demonstrated in online tracking isolation and purification of the target taxane 10-deacetylbaccatin III (10-DAB) during solvent extraction. Applying near (NIRS) and mid infrared spectroscopy (IRS) the amount of botanical impurities in mixed samples of two different yew species (R(2)=0.993), the leave-to-wood ratio for Taxus baccata material (R(2)=0.94) and moisture in dried yew needles (R(2)=0.997) can be quantified. By partial least square analysis (PCA) needles of different Coniferales species were successfully discriminated by Attenuated Total Reflectance-Fourier-Transform Infrared Spectroscopy (ATR-FT-IR). The analytical potential of ATR-FT-IR and Fourier Transform-Raman Spectroscopy (FT-RS) in process control of extraction and purification of taxanes is demonstrated for determination of the water content in methanolic yew extracts (R(2)=0.999) and for quantification of 10-DAB (R(2)=0.98) on a highly sophisticated level. The decrease of 10-DAB in the plant tissue during extraction was successfully visualized by FT-IR imaging of thin cross sections providing new perspectives for process control and design. PMID:26078126

  19. [Comparative investigations of practice-oriented methods for the detection of viruses in food with Aujeszky infection in swine as an example].

    PubMed

    Mayr, A

    1997-11-01

    In order to detect contamination in foodstuffs originating from animals, three different diagnostic methods were tested in comparison: cultivation in permissive cell cultures, microparticle antigen capture system per FACS (MAS) and polymerase chain reaction (PCR). Assessment implied relevance for health, sensitivity and specificity. Aujeszky infection in swine served as a model. The blood and organs of healthy, but persistently infected as well as specifically diseased animals were examined. In addition, artificially Aujeszky-contaminated milk, black pudding and minced meat were included in the comparison of methods. Basically, all three methods of detecting contamination in raw foodstuffs originating from animals were useful. The virus detection in cell cultures as well as the efficacy of MAS were inhibited by meat products according to their preparation (e.g., virus protein denaturation). PCR turned out to be the only reliable method to confirm the contamination in foodstuffs. Using PCR, viral contamination in foodstuffs originating from healthy but persistently infected animals could be detected. Each of the three virus detection systems has various advantages and disadvantages. They are listed and discussed in detail. With regard to the relevance of health, virus detection in raw meat via cell culture remains the preferred method. Besides the detection of an individual virus, routine examinations of foodstuffs for unknown zoonotic virus contamination, sets based on permissive cell cultures, primer sets for the PCR as well as sets based on various monoclonal antibodies for MAS have to be developed and made available at the diagnostic laboratories. PMID:9451947

  20. Passive Spectroscopic Diagnostics for Magnetically-confined Fusion Plasmas

    SciTech Connect

    Stratton, B. C.; Biter, M.; Hill, K. W.; Hillis, D. L.; Hogan, J. T.

    2007-07-18

    Spectroscopy of radiation emitted by impurities and hydrogen isotopes plays an important role in the study of magnetically-confined fusion plasmas, both in determining the effects of impurities on plasma behavior and in measurements of plasma parameters such as electron and ion temperatures and densities, particle transport, and particle influx rates. This paper reviews spectroscopic diagnostics of plasma radiation that are excited by collisional processes in the plasma, which are termed 'passive' spectroscopic diagnostics to distinguish them from 'active' spectroscopic diagnostics involving injected particle and laser beams. A brief overview of the ionization balance in hot plasmas and the relevant line and continuum radiation excitation mechanisms is given. Instrumentation in the soft X-ray, vacuum ultraviolet, ultraviolet, visible, and near-infrared regions of the spectrum is described and examples of measurements are given. Paths for further development of these measurements and issues for their implementation in a burning plasma environment are discussed.

  1. Data Acquisition System for Instructional Spectroscopes

    NASA Astrophysics Data System (ADS)

    Almeida, C. B. S. B.; Hetem, A.

    2014-10-01

    This article aims to present the software for data acquisition developed in scientific initiation program - IC, for use in the design of a spectrometer built by students. The program was built in C++, a language in wide use today. The origin of spectra used is a simplified model of rustic spectroscope. This equipment basically consists of a box that does not allow light to enter, except through a slit made in the side of it, a diffraction media and a camera for data acquisition. After the image acquisition, one executes the data processing, followed by the usual steps of reduction and analysis of this type of tool. We have implemented a method for calibrating the spectroscope, through which one can compare the incidence of the photons with characteristic of each monochromatic wave. The final result is a one-dimensional spectrum that can be subsequently analyzed.

  2. A cross-site comparison of methods used for hydrogeologic characterization of the Galena-Platteville aquifer in Illinois and Wisconsin, with examples from selected Superfund sites

    USGS Publications Warehouse

    Kay, Robert T.; Mills, Patrick C.; Dunning, Charles P.; Yeskis, Douglas J.; Ursic, James R.; Vendl, Mark

    2004-01-01

    The effectiveness of 28 methods used to characterize the fractured Galena-Platteville aquifer at eight sites in northern Illinois and Wisconsin is evaluated. Analysis of government databases, previous investigations, topographic maps, aerial photographs, and outcrops was essential to understanding the hydrogeology in the area to be investigated. The effectiveness of surface-geophysical methods depended on site geology. Lithologic logging provided essential information for site characterization. Cores were used for stratigraphy and geotechnical analysis. Natural-gamma logging helped identify the effect of lithology on the location of secondary- permeability features. Caliper logging identified large secondary-permeability features. Neutron logs identified trends in matrix porosity. Acoustic-televiewer logs identified numerous secondary-permeability features and their orientation. Borehole-camera logs also identified a number of secondary-permeability features. Borehole ground-penetrating radar identified lithologic and secondary-permeability features. However, the accuracy and completeness of this method is uncertain. Single-point-resistance, density, and normal resistivity logs were of limited use. Water-level and water-quality data identified flow directions and indicated the horizontal and vertical distribution of aquifer permeability and the depth of the permeable features. Temperature, spontaneous potential, and fluid-resistivity logging identified few secondary-permeability features at some sites and several features at others. Flowmeter logging was the most effective geophysical method for characterizing secondary-permeability features. Aquifer tests provided insight into the permeability distribution, identified hydraulically interconnected features, the presence of heterogeneity and anisotropy, and determined effective porosity. Aquifer heterogeneity prevented calculation of accurate hydraulic properties from some tests. Different methods, such as flowmeter logging and slug testing, occasionally produced different interpretations. Aquifer characterization improved with an increase in the number of data points, the period of data collection, and the number of methods used.

  3. Investigation of the adsorption properties of borazine and characterisation of boron nitride on Rh(1 1 1) by electron spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Farkas, A. P.; Török, P.; Solymosi, F.; Kiss, J.; Kónya, Z.

    2015-11-01

    The adsorption and dissociation of borazine were investigated on Rh(1 1 1) single crystal surface by Auger electron spectroscopy (AES), high resolution electron energy loss spectroscopy (HREELS) and temperature programmed desorption (TPD) methods. Borazine is one of the most frequently applied precursor molecules in the preparation process of boron nitride overlayer on metal single crystal surfaces. On Rh(1 1 1) surface it adsorbs molecularly at 140 K. We did not find any preferred orientation, although there is evidence of "flat" and perpendicular molecular geometry, too. Dehydrogenation starts even below 200 K and finishes until ?7-800 K. No other boron or nitrogen containing products were observed in TPD beyond molecular borazine. Through the hydrogen loss of molecules hexagonal boron nitride layer forms in the 600-1100 K temperature range as it was indicated by AES and the characteristic optical phonon HREEL losses of h-BN overlayer. The adsorption behaviour of the boron nitride covered surface was also studied through the adsorption of methanol at 140 K. HREELS and TPD measurements showed that methanol adsorbed molecularly and a fraction of it dissociated to form surface methoxy and gas phase hydrogen on the h-BN/Rh(1 1 1) surface.

  4. Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods

    NASA Astrophysics Data System (ADS)

    Sherin Percy Prema Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, Abdulaziz A.

    2015-07-01

    Capsicum a hill grown vegetable is also known as red pepper or chili pepper. Capsaicin(8-Methyl-N-vanillyl-6-nonenamide) is the active component in chili peppers, which is currently used in the treatment of osteoarthritis, psoriasis and cancer. Fourier transform infrared (FT-IR) spectrum of Capsaicin in the solid phase were recorded in the region 4000-400 cm-1 and analyzed. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set and were compared with Fourier transform infrared spectrum. Complete vibrational assignment analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intra molecular hydrogen bond-like weak interaction has been analyzed using Natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the ?? and ?? antibonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The dipole moment (?), polarizability (?) and the hyperpolarizability (?) values of the molecule has been computed. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated.

  5. Non-invasive in vivo determination of the carotenoids beta-carotene and lycopene concentrations in the human skin using the Raman spectroscopic method

    NASA Astrophysics Data System (ADS)

    Darvin, M. E.; Gersonde, I.; Meinke, M.; Sterry, W.; Lademann, J.

    2005-08-01

    Resonance Raman spectroscopy was used as a fast and non-invasive optical method of measuring the absolute concentrations of beta-carotene and lycopene in living human skin. Beta-carotene and lycopene have different absorption values at 488 and 514.5 nm and, consequently, the Raman lines for beta-carotene and lycopene have different scattering efficiencies at 488 and 514.5 nm excitations. These differences were used for the determination of the concentrations of beta-carotene and lycopene. Using multiline Ar+ laser excitation, clearly distinguishable carotenoid Raman spectra can be obtained which are superimposed on a large fluorescence background. The Raman signals are characterized by two prominent Stokes lines at 1160 and 1525 cm-1, which have nearly identical relative intensities. Both substances were detected simultaneously. The Raman spectra are obtained rapidly, i.e. within about 10 s, and the required laser light exposure level is well within safety standards. The disturbance of the measurements by non-homogeneous skin pigmentation was avoided by using a relatively large measuring area of 35 mm2. It was shown that beta-carotene and lycopene distribution in human skin strongly depends upon the skin region studied and drastically changed inter-individually. Skin beta-carotene and lycopene concentrations are lower in smokers than in non-smokers and higher in the vegetarian group.

  6. Spectroscopic and molecular modeling methods to investigate the interaction between 5-Hydroxymethyl-2-furfural and calf thymus DNA using ethidium bromide as a probe.

    PubMed

    Zhu, Jinhua; Chen, Lanlan; Dong, Yingying; Li, Jiazhong; Liu, Xiuhua

    2014-04-24

    In this work, the interaction of 5-Hydroxymethyl-2-furfural (5-HMF) with calf thymus DNA (ctDNA) under simulated physiological conditions (Tris-HCl buffer of pH 7.40), was explored by UV absorption spectroscopy, fluorescence spectroscopy and molecular modeling method, using ethidium bromide (EB) as a fluorescence probe of DNA. The fluorescence quenching mechanism of EB-ctDNA by 5-HMF was confirmed to be a static quenching, which derived from the formation of a new complex. The binding constants of 5-HMF with DNA in the presence of EB were calculated to be 2.17×10(3), 4.24×10(3) and 6.95×10(3) L mol(-1) at 300, 305 and 310 K, respectively. The calculated thermodynamic parameters, enthalpy change ?H and entropy change ?S, suggested that both hydrophobic interactions and hydrogen bonds played a predominant role in the binding of 5-HMF to DNA. According to the UV absorption spectroscopy and melting temperature (Tm) curve results, the binding mode of 5-HMF with DNA was indicative of a non-intercalative binding, which was supposed to be a groove binding. The molecular modeling results showed that 5-HMF could bind into the hydrophobic region of ctDNA and supported the conclusions obtained from the above experiments. PMID:24463243

  7. Application of spectroscopic methods for identification (FT-IR, Raman spectroscopy) and determination (UV, EPR) of quercetin-3-O-rutinoside. Experimental and DFT based approach

    NASA Astrophysics Data System (ADS)

    Paczkowska, Magdalena; Lewandowska, Kornelia; Bednarski, Waldemar; Mizera, Miko?aj; Podborska, Agnieszka; Krause, Anna; Cielecka-Piontek, Judyta

    2015-04-01

    Vibrational (FT-IR, Raman) and electronic (UV, EPR) spectral measurements were performed for an analysis of rutin (quercetin-3-O-rutinoside) obtained from Rutaofficinalis. The identification of rutin was done with the use of FT-IR and Raman spectra. Those experimental spectra were determined with the support of theoretical calculations based on a DFT method with the B3LYP hybrid functional and 6-31G(d,p) basis set. The application of UV and EPR spectra was found to be a suitable analytical approach to the evaluation of changes in rutin exposed to certain physicochemical factors. Differences in absorbance observed in direct UV spectra were used to monitor changes in the concentration of rutin in degraded samples. Spectra of electron paramagnetic resonance allowed studying the process of free-radical quenching in rutin following its exposure to light. The molecular electrostatic potential (MEP) and frontier molecular orbitals (LUMO-HOMO) were also determined in order to predict structural changes and reactive sites in rutin.

  8. Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods.

    PubMed

    Leela, J Sherin Percy Prema; Hemamalini, R; Muthu, S; Al-Saadi, Abdulaziz A

    2015-07-01

    Capsicum a hill grown vegetable is also known as red pepper or chili pepper. Capsaicin(8-Methyl-N-vanillyl-6-nonenamide) is the active component in chili peppers, which is currently used in the treatment of osteoarthritis, psoriasis and cancer. Fourier transform infrared (FT-IR) spectrum of Capsaicin in the solid phase were recorded in the region 4000-400 cm(-1) and analyzed. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set and were compared with Fourier transform infrared spectrum. Complete vibrational assignment analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intra molecular hydrogen bond-like weak interaction has been analyzed using Natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the ?? and ?? antibonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The dipole moment (?), polarizability (?) and the hyperpolarizability (?) values of the molecule has been computed. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. PMID:25813174

  9. Application of spectroscopic methods for identification (FT-IR, Raman spectroscopy) and determination (UV, EPR) of quercetin-3-O-rutinoside. Experimental and DFT based approach.

    PubMed

    Paczkowska, Magdalena; Lewandowska, Kornelia; Bednarski, Waldemar; Mizera, Miko?aj; Podborska, Agnieszka; Krause, Anna; Cielecka-Piontek, Judyta

    2015-04-01

    Vibrational (FT-IR, Raman) and electronic (UV, EPR) spectral measurements were performed for an analysis of rutin (quercetin-3-O-rutinoside) obtained from Rutaofficinalis. The identification of rutin was done with the use of FT-IR and Raman spectra. Those experimental spectra were determined with the support of theoretical calculations based on a DFT method with the B3LYP hybrid functional and 6-31G(d,p) basis set. The application of UV and EPR spectra was found to be a suitable analytical approach to the evaluation of changes in rutin exposed to certain physicochemical factors. Differences in absorbance observed in direct UV spectra were used to monitor changes in the concentration of rutin in degraded samples. Spectra of electron paramagnetic resonance allowed studying the process of free-radical quenching in rutin following its exposure to light. The molecular electrostatic potential (MEP) and frontier molecular orbitals (LUMO-HOMO) were also determined in order to predict structural changes and reactive sites in rutin. PMID:25589394

  10. Study of fluorescence interaction and conformational changes of bovine serum albumin with histamine H1 -receptor-drug epinastine hydrochloride by spectroscopic and time-resolved fluorescence methods.

    PubMed

    Ariga, Girish G; Naik, Praveen N; Nandibewoor, Sharanappa T; Chimatadar, Shivamurti A

    2015-11-01

    The fluorescence, ultraviolet (UV) absorption, time resolved techniques, circular dichroism (CD), and infrared spectral methods were explored as tools to investigate the interaction between histamine H1 drug, epinastine hydrochloride (EPN), and bovine serum albumin (BSA) under simulated physiological conditions. The experimental results showed that the quenching of the BSA by EPN was static quenching mechanism and also confirmed by lifetime measurements. The value of n close to unity indicated that one molecule of EPN was bound to protein molecule. The binding constants (K) at three different temperatures were calculated (7.1?×?10(4) , 5.5?×?10(4) , and 3.9?×?10(4) M(-1) ). Based on the thermodynamic parameters (?H(0) , ?G(0) , and ?S(0) ), the nature of binding forces operating between drug and protein was proposed. The site of binding of EPN in the protein was proposed to be Sudlow's site I based on displacement experiments using site markers viz, warfarin, ibuprofen, and digitoxin. Based on the Förster's theory of non-radiation energy transfer, the binding average distance, r between the donor (BSA) and acceptor (EPN) was evaluated and found to be 4.48?nm. The UV-visible, synchronous fluorescence, CD, and three-dimensional fluorescence spectral results revealed the changes in secondary structure of the protein upon its interaction with EPN. © 2015 Wiley Periodicals, Inc. Biopolymers 103: 646-657, 2015. PMID:26215421

  11. Combination of chiroptical, absorption and fluorescence spectroscopic methods reveals multiple, hydrophobicity-driven human serum albumin binding of the antimalarial atovaquone and related hydroxynaphthoquinone compounds.

    PubMed

    Zsila, Ferenc; Fitos, Ilona

    2010-11-01

    High-affinity human serum albumin (HSA) binding of the C3-substituted antimalarial 2-hydroxy-1,4-naphthoquinone derivative atovaquone (ATQ) has been demonstrated and studied by circular dichroism (CD), UV/VIS absorption, fluorescence spectroscopy and affinity chromatography methods. The analysis of induced CD data generated upon HSA binding of ATQ revealed two high-affinity binding sites (K(a) ? 2 × 10(6) M(-1)). CD interaction studies and displacement of specific fluorescent and radioactive marker ligands indicated the contribution of both principal drug binding sites of HSA to complexation of ATQ, and also suggested the possibility of simultaneous binding of ATQ and some other drugs (e.g. warfarin, phenylbutazone, diazepam). Comparison of UV/VIS spectra of ATQ measured in aqueous solutions indicated the prevalence of the anionic species formed by dissociation of the 2-hydroxyl group. HSA binding of related natural hydroxynaphthoquinones, lapachol and lawsone also induces similar CD spectra. The much weaker binding affinity of lawsone (K(a) ? 10(4) M(-1)) bearing no C3 substituent highlights the importance of hydrophobic interactions in the strong HSA binding of ATQ and lapachol. Since neither drug exhibited significant binding to serum ?(1)-acid glycoprotein, HSA must be the principal plasma protein for the binding and transportation of 2-hydroxy-1,4-naphthoquinone-type compounds which are ionized at physiological pH values. PMID:20737064

  12. A grid matrix-based Raman spectroscopic method to characterize different cell milieu in biopsied axillary sentinel lymph nodes of breast cancer patients.

    PubMed

    Som, Dipasree; Tak, Megha; Setia, Mohit; Patil, Asawari; Sengupta, Amit; Chilakapati, C Murali Krishna; Srivastava, Anurag; Parmar, Vani; Nair, Nita; Sarin, Rajiv; Badwe, R

    2016-01-01

    Raman spectroscopy which is based upon inelastic scattering of photons has a potential to emerge as a noninvasive bedside in vivo or ex vivo molecular diagnostic tool. There is a need to improve the sensitivity and predictability of Raman spectroscopy. We developed a grid matrix-based tissue mapping protocol to acquire cellular-specific spectra that also involved digital microscopy for localizing malignant and lymphocytic cells in sentinel lymph node biopsy sample. Biosignals acquired from specific cellular milieu were subjected to an advanced supervised analytical method, i.e., cross-correlation and peak-to-peak ratio in addition to PCA and PC-LDA. We observed decreased spectral intensity as well as shift in the spectral peaks of amides and lipid bands in the completely metastatic (cancer cells) lymph nodes with high cellular density. Spectral library of normal lymphocytes and metastatic cancer cells created using the cellular specific mapping technique can be utilized to create an automated smart diagnostic tool for bench side screening of sampled lymph nodes. Spectral library of normal lymphocytes and metastatic cancer cells created using the cellular specific mapping technique can be utilized to develop an automated smart diagnostic tool for bench side screening of sampled lymph nodes supported by ongoing global research in developing better technology and signal and big data processing algorithms. PMID:26552923

  13. Spectroscopic and electrical studies on Nd(3+), Zr(4+) ions doped nano-sized BaTiO3 ferroelectrics prepared by sol-gel method.

    PubMed

    Sameera Devi, Ch; Kumar, G S; Prasad, G

    2015-02-01

    Lead free ferroelectric ceramics in the form of Ba(1-3x)Nd(2x)Ti(1-y)ZryO3 ((where x=0.025, y=0 (BT1), 0.025 (BT2), 0.05 (BT3)) were prepared using sol-gel method. The surface morphology and the orientation of grains of the present ceramics were examined using Field Emission Scanning Electron Microscope (FESEM) images. The effect of Nd(3+), Zr(4+) ions content on the BaTiO3 was studied using Raman and Fourier Transform Infrared (FTIR) spectroscopies. From the Raman analysis the band observed at ?838 cm(-1) was attributed due to the presence of Nd(3+)-barium vacancy pairs. The FTIR studies suggested that the addition of Nd(3+) ions in A-site of BaTiO3 (ABO3) perovskite create lattice distortion by forming A-site vacancies and Zr(4+) ions in B-site of BaTiO3 induce the lattice distortion by forming ZrO6 octahedra in the place of TiO6 octahedra. Dielectric measurements of the samples were done at different frequencies from RT-150°C. Charge transportation phenomenon is explained using DC conductivity, which is found to increase with temperature. PMID:25448941

  14. Vector image method for the derivation of elastostatic solutions for point sources in a plane layered medium. Part 1: Derivation and simple examples

    NASA Technical Reports Server (NTRS)

    Fares, Nabil; Li, Victor C.

    1986-01-01

    An image method algorithm is presented for the derivation of elastostatic solutions for point sources in bonded halfspaces assuming the infinite space point source is known. Specific cases were worked out and shown to coincide with well known solutions in the literature.

  15. Methods for Estimating Uncertainty in PMF Solutions: Examples with Ambient Air and Water Quality Data and Guidance on Reporting PMF Results

    EPA Science Inventory

    The new version of EPA’s positive matrix factorization (EPA PMF) software, 5.0, includes three error estimation (EE) methods for analyzing factor analytic solutions: classical bootstrap (BS), displacement of factor elements (DISP), and bootstrap enhanced by displacement (BS-DISP)...

  16. Impact of different tillage practices on molecular characteristics of humic acids in a long-term field experiment - an application of three different spectroscopic methods.

    PubMed

    Tatzber, Michael; Stemmer, Michael; Spiegel, Heide; Katzlberger, Christian; Haberhauer, Georg; Gerzabek, Martin H

    2008-11-15

    The present paper describes changes in soil organic carbon (SOC) and extractable humic acids (HAs) in a long-term field experiment with different tillage treatments (minimum tillage (MT), reduced tillage (RT) and conventional tillage (CT)). This field experiment is located in the east of Vienna in a Pannonian climate and it was started in 1988. The methodological approach included elemental analyses, FT-IR, 13C NMR and fluorimetric measurements. Both MT and RT revealed significant depth gradients of yields of extractable HAs. In CT no depth gradient was observable, neither for HA yields nor for observed molecular characteristics. This indicated a destruction of the gradient by mixing of the soil in CT. Especially MT showed an increase of aromatic moieties with depth, suggesting an increased humification of HAs in the lower soil layers. Gradients with similar trends were indicated for the carbonylic, the amidic and probably the hydroxylic groups in HAs extracted from MT and RT samples. The data revealed with FT-IR and solid-state 13C NMR spectroscopy were convincing, plausible and meaningful, the highly sensitive fluorescence spectroscopy was limited because of strong quenching by inner filter effects, compromising data reliability. However, the fluorescence results based on a defined HAs concentration (and comparing soils from the same site) were in line with results from the other methods (13C NMR and FT-IR). As a consequence, the influence of tillage treatments can be followed by absence or presence of depth gradients of the according molecular characteristics in extracted HAs. PMID:18789814

  17. Methods and Tools to Align Curriculum to the Skills and Competencies Needed by the Workforce - an Example from Geospatial Science and Technology

    NASA Astrophysics Data System (ADS)

    Johnson, A. B.

    2012-12-01

    Geospatial science and technology (GST) including geographic information systems, remote sensing, global positioning systems and mobile applications, are valuable tools for geoscientists and students learning to become geoscientists. GST allows the user to analyze data spatially and temporarily and then visualize the data and outcomes in multiple formats (digital, web and paper). GST has evolved rapidly and it has been difficult to create effective curriculum as few guidelines existed to help educators. In 2010, the US Department of Labor (DoL), in collaboration with the National Geospatial Center of Excellence (GeoTech Center), a National Science Foundation supported grant, approved the Geospatial Technology Competency Mode (GTCM). The GTCM was developed and vetted with industry experts and provided the structure and example competencies needed across the industry. While the GTCM was helpful, a more detailed list of skills and competencies needed to be identified in order to build appropriate curriculum. The GeoTech Center carried out multiple DACUM events to identify the skills and competencies needed by entry-level workers. DACUM (Developing a Curriculum) is a job analysis process whereby expert workers are convened to describe what they do for a specific occupation. The outcomes from multiple DACUMs were combined into a MetaDACUM and reviewed by hundreds of GST professionals. This provided a list of more than 320 skills and competencies needed by the workforce. The GeoTech Center then held multiple workshops across the U.S. where more than 100 educators knowledgeable in teaching GST parsed the list into Model Courses and a Model Certificate Program. During this process, tools were developed that helped educators define which competency should be included in a specific course and the depth of instruction for that competency. This presentation will provide details about the process, methodology and tools used to create the Models and suggest how they can be used to create customized curriculum integrating geospatial science and technology into geoscience programs.

  18. Validation of an in-line Raman spectroscopic method for continuous active pharmaceutical ingredient quantification during pharmaceutical hot-melt extrusion.

    PubMed

    Saerens, L; Segher, N; Vervaet, C; Remon, J P; De Beer, T

    2014-01-01

    A calibration model for in-line API determination was developed based on Raman spectra collected during hot-melt extrusion. This predictive model was validated by calculating the accuracy profile based on the analysis results of validation experiments. Furthermore, based on the data of the accuracy profile, the measurement uncertainty was determined. Finally, the robustness of the model was evaluated. A Raman probe was implemented in the die of a twin-screw extruder, to monitor the drug concentration during extrusion of physical mixtures containing 15, 20, 25, 30 and 35% (w/w) metoprolol tartrate (MPT) in Eudragit(®) RS PO, an amorphous copolymer of acrylic and methacrylic acid esters with a low content of quaternary ammonium groups, which are present as salts. Several different calibration models for the prediction of the MPT content were developed, based on the use of single spectra or averaged spectra, and using partial least squares (PLS) regression or multivariate curve resolution (MCR). These predictive models were validated by extruding and monitoring mixtures containing 17.5, 22.5, 25.0, 27.5 and 32.5% (w/w) MPT. Each validated concentration was monitored on three different days, by two different operators. The ?-expectation tolerance intervals were calculated for each model and for each of the validated MPT concentration levels (? was set at 95%), and acceptance limits were set at 10% (relative bias), indicating that at least 95% of future measurements should not deviate more than 10% from the true value. The only model where these acceptance limits were not exceeded was the MCR model based on averaged Raman spectra. The uncertainty measurements for this model showed that the unknown true value can be found at a maximum of ±7.00% around the measured result, with a confidence level of 95%. The robustness of this model was evaluated via an experimental design varying throughput, screw speed and barrel temperature. The robustness designs showed no significant influence of any of the process settings on the predicted concentration values. Raman spectroscopy proved to be a fast, non-destructive and reliable method for the quantification of MPT during hot-melt extrusion. From the accuracy profile of the MCR model based on averaged spectra, it was concluded that for each MPT concentration in the validated concentration range, 95 out 100 future routine measurements will be included within the acceptance limits (10%). PMID:24331054

  19. A novel method to couple electrophysiological measurements and fluorescence imaging of suspended lipid membranes: the example of T5 bacteriophage DNA ejection.

    PubMed

    Chiaruttini, Nicolas; Letellier, Lucienne; Viasnoff, Virgile

    2013-01-01

    We present an innovative method to couple electrophysiological measurements with fluorescence imaging of functionalized suspended bilayers. Our method combines several advantages: it is well suited to study transmembrane proteins that are difficult to incorporate in suspended bilayers, it allows single molecule resolution both in terms of electrophysiological measurements and fluorescence imaging, and it enables mechanical stimulations of the membrane. The approach comprises of two steps: first the reconstitution of membrane proteins in giant unilamellar vesicles; then the formation of a suspended bilayer spanning a 5 to 15 micron-wide aperture that can be visualized by high NA microscope objectives. We exemplified how the technique can be used to detect in real time the translocation of T5 DNA across the bilayer during its ejection from the bacteriophage capsid. PMID:24376806

  20. Methods for estimating uncertainty in PMF solutions: examples with ambient air and water quality data and guidance on reporting PMF results.

    PubMed

    Brown, Steven G; Eberly, Shelly; Paatero, Pentti; Norris, Gary A

    2015-06-15

    The new version of EPA's positive matrix factorization (EPA PMF) software, 5.0, includes three error estimation (EE) methods for analyzing factor analytic solutions: classical bootstrap (BS), displacement of factor elements (DISP), and bootstrap enhanced by displacement (BS-DISP). These methods capture the uncertainty of PMF analyses due to random errors and rotational ambiguity. To demonstrate the utility of the EE methods, results are presented for three data sets: (1) speciated PM2.5 data from a chemical speciation network (CSN) site in Sacramento, California (2003-2009); (2) trace metal, ammonia, and other species in water quality samples taken at an inline storage system (ISS) in Milwaukee, Wisconsin (2006); and (3) an organic aerosol data set from high-resolution aerosol mass spectrometer (HR-AMS) measurements in Las Vegas, Nevada (January 2008). We present an interpretation of EE diagnostics for these data sets, results from sensitivity tests of EE diagnostics using additional and fewer factors, and recommendations for reporting PMF results. BS-DISP and BS are found useful in understanding the uncertainty of factor profiles; they also suggest if the data are over-fitted by specifying too many factors. DISP diagnostics were consistently robust, indicating its use for understanding rotational uncertainty and as a first step in assessing a solution's viability. The uncertainty of each factor's identifying species is shown to be a useful gauge for evaluating multiple solutions, e.g., with a different number of factors. PMID:25776202

  1. Analysis of the Growth of Active Detachment Folds Applying the new Thickness Relief Method, With Examples From the Tien-Shan and Nankai Trough

    NASA Astrophysics Data System (ADS)

    Gonzalez-Mieres, R. A.; Suppe, J.

    2004-12-01

    Active folds develop distinctive stratigraphic geometries resulting from the interactions of sedimentation and deformation, which provides a quantitative record of deformation history. Modern seismic with excellent images of growth deposits, allow us to extract this record of deformation in a detailed and quantitative way applying the new thickness-relief method. We apply the thickness relief method to growth strata of two actives detachment folds, one in Yakeng anticline of the southern Tien-Shan China and another at the front of the Nankai Trough Japan (ODP legs 190, 196). The method involves determination of areas of structural relief as a function of height based on thickness variations of all imaged horizons. This yields a high-resolution profile of shortening, as a function of height since shortening is the derivative of the area-height curve. The thickness-relief method has been successfully applied to pre-growth sequences in a number of structures. Here we extend the method to growth strata. The onset of growth is represented in the area-height plot as an upward decrease rate of growth of fold area, which is most easily analyzed through modeling. A wide variety of distinctive behaviors are expected for various ratios of sedimentation to deformation rate, depending also on the depth to detachment. Amplitude obtaining valuable information about the shortening and how this is accommodated into detachment folds. The slope of best-fit line represents shortening or displacement in the area relief graph. So, as deformation and sedimentation starts to interact the geometry of deposits change and area-relief, height, and shortening relationship is affected. Deviation from the linear trend, negative or a decrease in slope, are signatures of the growth in area relief graph, however data are restricted and theoretical models are necessary to understand the behavior of the graph. We use these models to fit real data on growth strata of Nankai and Yakeng detachment folds, which show substantially different behavior. We found that the very young and rapidly growing Nankai fold at a fast-moving plate boundary displays a sedimentation rate that is no more than 25 to 30 % of shortening rate. In contrast the Yakeng anticline in the more slowly deforming Tien-Shan of central Asia shows a sedimentation rate that is 167 % the shortening rate. We make use of available age control to transform these observations into sedimentation and deformation rates.

  2. Tuberculosis - A global emergency: Tools and methods to monitor, understand, and control the epidemic with specific example of the Beijing lineage.

    PubMed

    Couvin, David; Rastogi, Nalin

    2015-06-01

    We argue in favor of a concerted and coordinated response to stop tuberculosis (TB) by monitoring global TB spread, drug-resistance surveillance and populations at risk using available molecular and web tools to identify circulating clones of Mycobacterium tuberculosis complex (MTBC). We took specific example of the Beijing lineage associated with worldwide emergence of both multiple, and extensively drug resistant (MDR/XDR)-TB. The study dataset (n=10,850 isolates, 92 countries of patient origin) was extracted from our multimarker SITVIT2 database on MTBC genotyping (n=111,635 isolates, 169 countries of patient origin). Epidemiological and demographic information in conjunction with spoligotyping (n=10,850), MIRU-VNTR minisatellites (n=2896), and drug resistance (n=2846) data was mapped at macro-geographical (United Nations subregions) and country level, followed by statistical, bioinformatical, and phylogenetical analysis. The global male/female sex ratio was 1.96, the highest being 4.93 in Russia vs. range of 0.8-1.13 observed in Central America, Caribbean, Eastern Africa and Northern Europe (p < 0.0001). The major patient age-group was 21-40 yrs worldwide except Japan (with majority of patients >60 yrs). Younger patients were more common in South America, South Asia, and Western Africa since 25-33% of TB cases due to Beijing genotype occurred in the age group 0-20 yrs. A continuous progression in the proportion of MDR and XDR strains is visible worldwide since 2003 and 2009 respectively. Pansusceptible TB mainly concerned older patients >60 yrs (44%) whereas Drug resistant, MDR and XDR-TB concerned patients preferentially aged 21-40 yrs (between 52 and 58%). Although the proportion of SIT1 pattern vs. other patterns was very high (93%); the proportion of MDR was highest for an emerging genotype SIT190 (p < 0.0001). Lastly, proportion of pansusceptible strains was highest in Japan, while MDR/XDR strains were most common in Russia and Northern Europe. We underline remarkable macro/micro-geographical cleavages in phylogenetic and epidemiologic diversity of Beijing genotype, with phylogeographical specificity of certain genotypes. PMID:25797613

  3. Spectroscopic classification of supernova candidates

    NASA Astrophysics Data System (ADS)

    Hodgkin, S. T.; Hall, A.; Fraser, M.; Campbell, H.; Wyrzykowski, L.; Kostrzewa-Rutkowska, Z.; Pietro, N.

    2014-09-01

    We report the spectroscopic classification of four supernovae at the 2.5m Isaac Newton Telescope on La Palma, using the Intermediate Dispersion Spectrograph and the R300V grating (3500-8000 Ang; ~6 Ang resolution).

  4. SDSS spectroscopic survey of stars

    E-print Network

    Z. Ivezic; D. Schlegel; A. Uomoto; N. Bond; T. Beers; C. Allende Prieto; R. Wilhelm; Y. Sun Lee; T. Sivarani; M. Juric; R. Lupton; C. Rockosi; G. Knapp; J. Gunn; B. Yanny; S. Jester; S. Kent; J. Pier; J. Munn; G. Richards; H. Newberg; M. Blanton; D. Eisenstein; S. Hawley; S. Anderson; H. Harris; F. Kiuchi; A. Chen; J. Bushong; H. Sohi; D. Haggard; A. Kimball; J. Barentine; H. Brewington; M. Harvanek; S. Kleinman; J. Krzesinski; D. Long; A. Nitta; S. Snedden; for the SDSS Collaboration

    2007-01-17

    In addition to optical photometry of unprecedented quality, the Sloan Digital Sky Survey (SDSS) is also producing a massive spectroscopic database. We discuss determination of stellar parameters, such as effective temperature, gravity and metallicity from SDSS spectra, describe correlations between kinematics and metallicity, and study their variation as a function of the position in the Galaxy. We show that stellar parameter estimates by Beers et al. show a good correlation with the position of a star in the g-r vs. u-g color-color diagram, thereby demonstrating their robustness as well as a potential for photometric parameter estimation methods. Using Beers et al. parameters, we find that the metallicity distribution of the Milky Way stars at a few kpc from the galactic plane is bimodal with a local minimum at [Z/Zo]~ -1.3. The median metallicity for the low-metallicity [Z/Zo] -1.3 sample. We also find that the low-metallicity sample has ~2.5 times larger velocity dispersion and that it does not rotate (at the ~10 km/s level), while the rotational velocity of the high-metallicity sample decreases smoothly with the height above the galactic plane.

  5. Linking geophysics and soil function modelling - two examples

    NASA Astrophysics Data System (ADS)

    Krüger, J.; Franko, U.; Werban, U.; Dietrich, P.; Behrens, T.; Schmidt, K.; Fank, J.; Kroulik, M.

    2011-12-01

    iSOIL - "Interactions between soil related sciences - Linking geophysics, soil science and digital soil mapping" is a Collaborative Project (Grant Agreement number 211386) co-funded by the Research DG of the European Commission within the RTD activities of the FP7 Thematic Priority Environment. The iSOIL project aims at reliable mapping of soil properties and soil functions with various methods including geophysical, spectroscopic and monitoring techniques. The general procedure contains three steps (i) geophysical monitoring, (ii) generation of soil property maps and (iii) process modelling. The objective of this work is to demonstrate the methodological procedure on two different examples. Example A focuses on the turnover conditions for soil organic matter (SOM) since many soil functions in a direct or indirect way depend on SOM and SOM depletion is amongst the worst soil threats. Example B deals with the dynamics of soil water and the direct influence on crop biomass production. The applied CANDY model (Franko et al. 1995) was developed to describe dynamics of soil organic matter and mineral nitrogen as well as soil water and temperature. The new module PLUS extends CANDY to simulate crop biomass production based on environmental influences (Krüger et al. 2011). The methodological procedure of example A illustrates a model application for a field site in the Czech Republic using generated soil maps from combined geophysical data. Modelling requires a complete set of soil parameters. Combining measured soil properties and data of geophysical measurements (electrical conductivity and gamma spectrometry) is the basis for digital soil mapping which provided data about clay, silt and sand as well as SOC content. With these data pedotransfer functions produce detailed soil input data (e.g. bulk and particle density, field capacity, wilting point, saturated conductivity) for the rooted soil profile. CANDY calculated different indicators for SOM and gave hints about potential hot spots where local adaptations of agricultural management would be required to improve soil functions. Example B realizes a soil function modelling with an adapted model parameterization based on data of ground penetration radar (GPR). This work shows an approach to handle heterogeneity of soil properties with geophysical data used for modelling. The field site in Austria is characterised by highly heterogenic soil with fluvioglacial gravel sediments. The variation of thickness of topsoil above a sandy subsoil with gravels strongly influences the soil water balance. GPR detected exact soil horizon depth between topsoil and subsoil. The extension of the input data improves the model performance of CANDY PLUS for plant biomass production. Both examples demonstrate how geophysics provide a surplus of data for agroecosystem modelling which identifies and contributes alternative options for agricultural management decisions.

  6. Spectroscopic studies of glass structure

    SciTech Connect

    Brow, R.K.

    1994-08-01

    Today`s understanding of the molecular-level structure of inorganic glasses has been transformed by the availability of a wide range of sensitive spectroscopic probes. Today we can relate glass composition to quantitative distributions of glass-forming cations and to changes in oxygen bonding and modifying cation geometries. Future spectroscopic studies will result in improved descriptions of anion and cation geometries and should provide glass scientists with the capability to optimize atomic arrangements for specific optical, electrical, and thermal properties.

  7. Enhancing forensic science with spectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Ricci, Camilla; Kazarian, Sergei G.

    2006-09-01

    This presentation outlines the research we are developing in the area of Fourier Transform Infrared (FTIR) spectroscopic imaging with the focus on materials of forensic interest. FTIR spectroscopic imaging has recently emerged as a powerful tool for characterisation of heterogeneous materials. FTIR imaging relies on the ability of the military-developed infrared array detector to simultaneously measure spectra from thousands of different locations in a sample. Recently developed application of FTIR imaging using an ATR (Attenuated Total Reflection) mode has demonstrated the ability of this method to achieve spatial resolution beyond the diffraction limit of infrared light in air. Chemical visualisation with enhanced spatial resolution in micro-ATR mode broadens the range of materials studied with FTIR imaging with applications to pharmaceutical formulations or biological samples. Macro-ATR imaging has also been developed for chemical imaging analysis of large surface area samples and was applied to analyse the surface of human skin (e.g. finger), counterfeit tablets, textile materials (clothing), etc. This approach demonstrated the ability of this imaging method to detect trace materials attached to the surface of the skin. This may also prove as a valuable tool in detection of traces of explosives left or trapped on the surfaces of different materials. This FTIR imaging method is substantially superior to many of the other imaging methods due to inherent chemical specificity of infrared spectroscopy and fast acquisition times of this technique. Our preliminary data demonstrated that this methodology will provide the means to non-destructive detection method that could relate evidence to its source. This will be important in a wider crime prevention programme. In summary, intrinsic chemical specificity and enhanced visualising capability of FTIR spectroscopic imaging open a window of opportunities for counter-terrorism and crime-fighting, with applications ranging from analysis of trace evidence (e.g. in soil), tablets, drugs, fibres, tape explosives, biological samples to detection of gunshot residues and imaging of fingerprints.

  8. Examples in Category Theory

    E-print Network

    Cãlugãreanu, Grigore

    Examples in Category Theory by Grigore CALUGAREANU "Babe¸s-Bolyai" University Cluj-Napoca, Romania and Ioan PURDEA "Babe¸s-Bolyai" University Cluj-Napoca, Romania 2011 #12;ii #12;Contents Preface vii List

  9. A numerical method for retrieving high oxygen isotope temperatures from plutonic igneous rocks: An example from the Laramie Anorthosite Complex, Wyoming, USA

    SciTech Connect

    Farquhar, J.; Chacko, T. . Dept. of Geology); Frost, B.R. )

    1992-01-01

    The Sybille Pit is a late-stage magnetite-ilmenite-plagioclase-bearing differentiate of the Laramie Anorthosite with a wide range of grain sizes and modal mineralogy. This variability makes Sybille an ideal locality in which to study the factors that affect isotopic thermometry in plutonic environments. The authors have developed a numerical model based on isotope exchange trajectories that retrieves close to magmatic temperatures for samples from Sybille. This method is based on the premise that hand sample-scale sub-systems close to exchange with each other at temperatures that exceed those of the constituent minerals. The temperature of hand-sample scale closure is retrieved by back calculating the isotope exchange trajectories to the temperature at which two samples with widely different model compositions are in isotopic equilibrium. Application of these methods to samples from Sybille provides promising results. Whereas conventional isotopic thermometry of individual samples yields a wide range of temperatures ([approximately]600 to > 1000 C) depending on the mineral-pair chosen, application of this numerical model to multiple samples yields temperatures of 1,070 [+-] 100 C which corresponds closely to the inferred solidus for these rocks.

  10. Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples

    SciTech Connect

    Bravaya, Ksenia B.; Zuev, Dmitry; Epifanovsky, Evgeny; Krylov, Anna I.

    2013-03-28

    Theory and implementation of complex-scaled variant of equation-of-motion coupled-cluster method for excitation energies with single and double substitutions (EOM-EE-CCSD) is presented. The complex-scaling formalism extends the EOM-EE-CCSD model to resonance states, i.e., excited states that are metastable with respect to electron ejection. The method is applied to Feshbach resonances in atomic systems (He, H{sup -}, and Be). The dependence of the results on one-electron basis set is quantified and analyzed. Energy decomposition and wave function analysis reveal that the origin of the dependence is in electron correlation, which is essential for the lifetime of Feshbach resonances. It is found that one-electron basis should be sufficiently flexible to describe radial and angular electron correlation in a balanced fashion and at different values of the scaling parameter, {theta}. Standard basis sets that are optimized for not-complex-scaled calculations ({theta} = 0) are not sufficiently flexible to describe the {theta}-dependence of the wave functions even when heavily augmented by additional sets.

  11. Utilization of the limit equilibrium and finite element methods for the stability analysis of the slope debris: An example of the Kalebasi District (NE Turkey)

    NASA Astrophysics Data System (ADS)

    Alemdag, Selcuk; Kaya, Ayberk; Karadag, Mustafa; Gurocak, Zulfu; Bulut, Fikri

    2015-06-01

    The stability of the slope debris in residential area of the Kalebasi District (Ozkurtun-Gumushane) was investigated using the Limit Equilibrium (LE) and Finite Element Shear-Strength Reduction (FE-SSR) methods. Along the survey lines, four trial pits were dug and fourteen boreholes having a total length of 345 m were drilled. Also, seismic refraction studies were conducted along the five lines. According to the field studies, thickness of the slope debris covering the 98 ha of the study area varies between 1 and 36 m. To determine the physical and shear strength properties of the slope debris, undisturbed samples were taken from the trial pits. As a result of the laboratory tests, soil categories of the debris were found to be as Clayey Sand (SC), Silty Sand (SM) and Low Plasticity Clay (CL). The deformation-controlled shear box tests were carried out to determine the shear strength parameters of the slope debris. According to these tests it was found that the peak cohesion and peak friction angle varies between 2.63-16.35 kN/m2 and 20-27°, respectively. Stability analyses were performed using the obtained data from field and laboratory investigations in the Slide v5.0 and Phase2 v6.0 software programs and results were compared. In LE stability analyses, the factor of safety (FOS) of survey lines were found to be as 1.44, 1.80, 1.96, and 1.72; however for the FE-SSR method they were determined as 1.39, 1.72, 1.59, and 1.58, respectively.

  12. A comparison between univariate probabilistic and multivariate (logistic regression) methods for landslide susceptibility analysis: the example of the Febbraro valley (Northern Alps, Italy)

    NASA Astrophysics Data System (ADS)

    Rossi, M.; Apuani, T.; Felletti, F.

    2009-04-01

    The aim of this paper is to compare the results of two statistical methods for landslide susceptibility analysis: 1) univariate probabilistic method based on landslide susceptibility index, 2) multivariate method (logistic regression). The study area is the Febbraro valley, located in the central Italian Alps, where different types of metamorphic rocks croup out. On the eastern part of the studied basin a quaternary cover represented by colluvial and secondarily, by glacial deposits, is dominant. In this study 110 earth flows, mainly located toward NE portion of the catchment, were analyzed. They involve only the colluvial deposits and their extension mainly ranges from 36 to 3173 m2. Both statistical methods require to establish a spatial database, in which each landslide is described by several parameters that can be assigned using a main scarp central point of landslide. The spatial database is constructed using a Geographical Information System (GIS). Each landslide is described by several parameters corresponding to the value of main scarp central point of the landslide. Based on bibliographic review a total of 15 predisposing factors were utilized. The width of the intervals, in which the maps of the predisposing factors have to be reclassified, has been defined assuming constant intervals to: elevation (100 m), slope (5 °), solar radiation (0.1 MJ/cm2/year), profile curvature (1.2 1/m), tangential curvature (2.2 1/m), drainage density (0.5), lineament density (0.00126). For the other parameters have been used the results of the probability-probability plots analysis and the statistical indexes of landslides site. In particular slope length (0 ÷ 2, 2 ÷ 5, 5 ÷ 10, 10 ÷ 20, 20 ÷ 35, 35 ÷ 260), accumulation flow (0 ÷ 1, 1 ÷ 2, 2 ÷ 5, 5 ÷ 12, 12 ÷ 60, 60 ÷27265), Topographic Wetness Index 0 ÷ 0.74, 0.74 ÷ 1.94, 1.94 ÷ 2.62, 2.62 ÷ 3.48, 3.48 ÷ 6,00, 6.00 ÷ 9.44), Stream Power Index (0 ÷ 0.64, 0.64 ÷ 1.28, 1.28 ÷ 1.81, 1.81 ÷ 4.20, 4.20 ÷ 9.40). Geological map and land use map were also used, considering geological and land use properties as categorical variables. Appling the univariate probabilistic method the Landslide Susceptibility Index (LSI) is defined as the sum of the ratio Ra/Rb calculated for each predisposing factor, where Ra is the ratio between number of pixel of class and the total number of pixel of the study area, and Rb is the ratio between number of landslides respect to the pixel number of the interval area. From the analysis of the Ra/Rb ratio the relationship between landslide occurrence and predisposing factors were defined. Then the equation of LSI was used in GIS to trace the landslide susceptibility maps. The multivariate method for landslide susceptibility analysis, based on logistic regression, was performed starting from the density maps of the predisposing factors, calculated with the intervals defined above using the equation Rb/Rbtot, where Rbtot is a sum of all Rb values. Using stepwise forward algorithms the logistic regression was performed in two successive steps: first a univariate logistic regression is used to choose the most significant predisposing factors, then the multivariate logistic regression can be performed. The univariate regression highlighted the importance of the following factors: elevation, accumulation flow, drainage density, lineament density, geology and land use. When the multivariate regression was applied the number of controlling factors was reduced neglecting the geological properties. The resulting final susceptibility equation is: P = 1 / (1 + exp-(6.46-22.34*elevation-5.33*accumulation flow-7.99* drainage density-4.47*lineament density-17.31*land use)) and using this equation the susceptibility maps were obtained. To easy compare the results of the two methodologies, the susceptibility maps were reclassified in five susceptibility intervals (very high, high, moderate, low and very low) using natural breaks. Then the maps were validated using two cumulative distribution curves, one related to the landslides (number of landslides in e

  13. Active Learning with Irrelevant Examples

    NASA Technical Reports Server (NTRS)

    Wagstaff, Kiri; Mazzoni, Dominic

    2009-01-01

    An improved active learning method has been devised for training data classifiers. One example of a data classifier is the algorithm used by the United States Postal Service since the 1960s to recognize scans of handwritten digits for processing zip codes. Active learning algorithms enable rapid training with minimal investment of time on the part of human experts to provide training examples consisting of correctly classified (labeled) input data. They function by identifying which examples would be most profitable for a human expert to label. The goal is to maximize classifier accuracy while minimizing the number of examples the expert must label. Although there are several well-established methods for active learning, they may not operate well when irrelevant examples are present in the data set. That is, they may select an item for labeling that the expert simply cannot assign to any of the valid classes. In the context of classifying handwritten digits, the irrelevant items may include stray marks, smudges, and mis-scans. Querying the expert about these items results in wasted time or erroneous labels, if the expert is forced to assign the item to one of the valid classes. In contrast, the new algorithm provides a specific mechanism for avoiding querying the irrelevant items. This algorithm has two components: an active learner (which could be a conventional active learning algorithm) and a relevance classifier. The combination of these components yields a method, denoted Relevance Bias, that enables the active learner to avoid querying irrelevant data so as to increase its learning rate and efficiency when irrelevant items are present. The algorithm collects irrelevant data in a set of rejected examples, then trains the relevance classifier to distinguish between labeled (relevant) training examples and the rejected ones. The active learner combines its ranking of the items with the probability that they are relevant to yield a final decision about which item to present to the expert for labeling. Experiments on several data sets have demonstrated that the Relevance Bias approach significantly decreases the number of irrelevant items queried and also accelerates learning speed.

  14. Examples of sackungen in the French Western Alps and their geochronology based on the 10Be cosmic ray exposure dating method (Invited)

    NASA Astrophysics Data System (ADS)

    Hippolyte, J.; Bourles, D. L.; Braucher, R.; Léanni, L.; Chauvet, F.; Lebatard, A.; Arnold, M.; Aumaître, G.; Keddadouche, K.

    2013-12-01

    In the French Alps, sackung scarps were often interpreted as surface traces of active faults. A detailed mapping of the Arc and Rognier mountains shows that these scarps result from deep-seated gravitational slope deformation (DSGSD). They are short (less than 2.1 km long), numerous and organized in swarms (5.3 km long at the Arc; 9 km long at Rognier). There are mainly uphill facing scarps developed on steep slopes. Open tension cracks are present at ridge tops. These sackung fractures created ridge-top troughs, closed depressions and multiple-crests landforms. That the sackung scarps are parallel to the contour lines, and that they result from opening of fractures or from normal slips, indicates that they are controlled by topography and gravity. In the Western Alps, glacial erosion and subsequent debuttressing of oversteepened slopes seem to be the main factors for the occurrence of sackungen. However, gradual loss of rock strength, groundwater fluctuations, subsidence due to evaporite dissolution and earthquake shaking, may contribute to their formation. For a better understanding of the origin of sackungen, chronological data are crucial. We used the cosmic ray exposure (CRE) dating method for deciphering the activity of the Arc and Rognier sackungen. This method allows quantification of the exposure duration of a surface to cosmic rays, by measuring the amount of accumulated cosmogenic nuclides in surficial rocks. Because sackung scarps usually form in hard rocks containing quartz, we used the 10Be cosmogenic nuclide which is produced in situ by spallation reactions on Si and O (36Cl can be used for limestone). The measurements were performed at ASTER, the French accelerator mass spectrometry facility located at the CEREGE laboratory in Aix-en-Provence. The CRE dating method allows direct dating of most of the geomorphologic structures involved in sackungen: sackung fault scarps, rock slopes, debris slopes, screes, rock glaciers, glacier-polished rock surface... In the Alps, the sackung faults are frequently found cutting relict rock glaciers. Our five samples of these periglacial landforms provide similar ages for the two studied areas (Arcs and Rognier) clustered between 11.5 and 9.4 ka BP. Sampling a single fault scarp at different heights allowed us to determine average slip rates (between 0.3 and 3.2 mm yr-1 at Rognier) and to estimate when the scarps initiated. The age of a scarp could also be accessed by sampling faulted debris slopes. Because sampling multiples scarps for CRE dating is relatively easy, we can access the geochronology of a whole sackung structure (22 CRE ages at Rognier). We found that the Arcs sackung and the Rognier sackung had contrasting behaviors and mechanisms. At the Arcs, DSGSD occurred through flexural toppling, with an upslope migration of the activity that stopped after a few thousand years (activity between 12 ka and 8 ka BP). At the Rognier Mountain, DSGSD occurred through deep conjugate faults. The fault slips are concomitant. Gravitational speading started before 12 ka and is probably still active at the same rate.

  15. A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples

    NASA Astrophysics Data System (ADS)

    Dutta, Achintya Kumar; Vaval, Nayana; Pal, Sourav

    2015-01-01

    We propose a new elegant strategy to implement third order triples correction in the light of many-body perturbation theory to the Fock space multi-reference coupled cluster method for the ionization problem. The computational scaling as well as the storage requirement is of key concerns in any many-body calculations. Our proposed approach scales as N6 does not require the storage of triples amplitudes and gives superior agreement over all the previous attempts made. This approach is capable of calculating multiple roots in a single calculation in contrast to the inclusion of perturbative triples in the equation of motion variant of the coupled cluster theory, where each root needs to be computed in a state-specific way and requires both the left and right state vectors together. The performance of the newly implemented scheme is tested by applying to methylene, boron nitride (B2N) anion, nitrogen, water, carbon monoxide, acetylene, formaldehyde, and thymine monomer, a DNA base.

  16. Reconstructing seawater ?18O from paired coral ?18O and Sr/Ca ratios: Methods, error analysis and problems, with examples from Tahiti (French Polynesia) and Timor (Indonesia)

    NASA Astrophysics Data System (ADS)

    Cahyarini, Sri Yudawati; Pfeiffer, Miriam; Timm, Oliver; Dullo, Wolf-Christian; Schönberg, Dieter Garbe

    2008-06-01

    We compare several statistical routines that may be used to calculate ?18Osw and SSS from paired coral Sr/Ca and ?18O measurements. Typically, the ?18Ocoral-SST relationship is estimated by linear regression of coral ?18O vs. SST. If this method is applied, evidence should be given that at a particular site SST and SSS do not co-vary. In the tropical oceans, SST and ?18Osw (SSS) often co-vary, and this will bias the estimate of the regression slope of ?18Ocoral-SST. Using a stochastic model, we show that covariance leads to a bias in the coefficients of the univariate regression equations. As the slope of the ?18Ocoral-SST relationship has known, we propose to insert this value for ?1 in the regression models. This requires that the constants of the regression equations are removed. To omit the constants, we propose to center the regression equations (i.e., to remove the mean values from the variables). The statistical error propagation is calculated to assess our ability to resolve past variations in ?18Osw (SSS). At Tahiti, we find that the combined analytical uncertainties of coral ?18O and Sr/Ca equal the amplitude of the seasonal cycle of ?18Osw (SSS). Therefore, we cannot resolve the seasonal cycle of SSS at Tahiti. At Timor, the error of reconstructed ?18Osw (SSS) is lower than the magnitude of seasonal variations of ?18Osw (SSS), and the seasonal cycle of ?18Osw (SSS) can be resolved.

  17. Reconstructing seawater ? 18O from paired coral ? 18O and Sr/Ca ratios: Methods, error analysis and problems, with examples from Tahiti (French Polynesia) and Timor (Indonesia)

    NASA Astrophysics Data System (ADS)

    Yudawati Cahyarini, Sri; Pfeiffer, Miriam; Timm, Oliver; Dullo, Wolf-Christian; Schönberg, Dieter Garbe

    2008-06-01

    We compare several statistical routines that may be used to calculate ? 18O sw and SSS from paired coral Sr/Ca and ? 18O measurements. Typically, the ? 18O coral-SST relationship is estimated by linear regression of coral ? 18O vs. SST. If this method is applied, evidence should be given that at a particular site SST and SSS do not co-vary. In the tropical oceans, SST and ? 18O sw (SSS) often co-vary, and this will bias the estimate of the regression slope of ? 18O coral-SST. Using a stochastic model, we show that covariance leads to a bias in the coefficients of the univariate regression equations. As the slope of the ? 18O coral-SST relationship has known, we propose to insert this value for ?1 in the regression models. This requires that the constants of the regression equations are removed. To omit the constants, we propose to center the regression equations (i.e., to remove the mean values from the variables). The statistical error propagation is calculated to assess our ability to resolve past variations in ? 18O sw (SSS). At Tahiti, we find that the combined analytical uncertainties of coral ? 18O and Sr/Ca equal the amplitude of the seasonal cycle of ? 18O sw (SSS). Therefore, we cannot resolve the seasonal cycle of SSS at Tahiti. At Timor, the error of reconstructed ? 18O sw (SSS) is lower than the magnitude of seasonal variations of ? 18O sw (SSS), and the seasonal cycle of ? 18O sw (SSS) can be resolved.

  18. Utility of telephone survey methods in population-based health studies of older adults: an example from the Alberta Older Adult Health Behavior (ALERT) study

    PubMed Central

    2014-01-01

    Background Random digit dialing is often used in public health research initiatives to accrue and establish a study sample; however few studies have fully described the utility of this approach. The primary objective of this paper was to describe the implementation and utility of using random digit dialing and Computer Assisted Telephone Interviewing (CATI) for sampling, recruitment and data collection in a large population-based study of older adults [Alberta Older Adult Health Behavior (ALERT) study]. Methods Using random digit dialing, older adults (>?=?55?years) completed health behavior and outcome and demographic measures via CATI. After completing the CATI, participants were invited to receive a step pedometer and waist circumference tape measure via mail to gather objectively derived ambulatory activity and waist circumference assessments. Results Overall, 36,000 telephone numbers were called of which 7,013 were deemed eligible for the study. Of those, 4,913 (70.1%) refused to participate in the study and 804 (11.4%) participants were not included due to a variety of call dispositions (e.g., difficult to reach, full quota for region). A total of 1,296 participants completed telephone interviews (18.5% of those eligible and 3.6% of all individuals approached). Overall, 22.8% of households did not have an age 55+ resident and 13.6% of individuals refused to participate, Average age was 66.5?years, and 43% were male. A total of 1,081 participants (83.4%) also submitted self-measured ambulatory activity (i.e., via step pedometer) and anthropometric data (i.e., waist circumference). With the exception of income (18.7%), the rate of missing data for demographics, health behaviors, and health measures was minimal (<1%). Conclusions Older adults are willing to participate in telephone-based health surveys when randomly contacted. Researchers can use this information to evaluate the feasibility and the logistics of planned studies using a similar population and study design. PMID:24884997

  19. Time-resolved infrared spectroscopic techniques as applied to channelrhodopsin

    PubMed Central

    Ritter, Eglof; Puskar, Ljiljana; Bartl, Franz J.; Aziz, Emad F.; Hegemann, Peter; Schade, Ulrich

    2015-01-01

    Among optogenetic tools, channelrhodopsins, the light gated ion channels of the plasma membrane from green algae, play the most important role. Properties like channel selectivity, timing parameters or color can be influenced by the exchange of selected amino acids. Although widely used, in the field of neurosciences for example, there is still little known about their photocycles and the mechanism of ion channel gating and conductance. One of the preferred methods for these studies is infrared spectroscopy since it allows observation of proteins and their function at a molecular level and in near-native environment. The absorption of a photon in channelrhodopsin leads to retinal isomerization within femtoseconds, the conductive states are reached in the microsecond time scale and the return into the fully dark-adapted state may take more than minutes. To be able to cover all these time regimes, a range of different spectroscopical approaches are necessary. This mini-review focuses on time-resolved applications of the infrared technique to study channelrhodopsins and other light triggered proteins. We will discuss the approaches with respect to their suitability to the investigation of channelrhodopsin and related proteins. PMID:26217670

  20. An investigation using Spectroscopic Ellipsometery in Bio-Physical

    NASA Astrophysics Data System (ADS)

    Pfeiffer, Galen; Thompson, Daniel; Berberov, Emil; Woollam, John; Bleiweiss, Michael; Datta, Timir

    2001-03-01

    The present work is an investigation of bio-physical systems using spectroscopic ellipsometry (SE), with wavelengths ranging from deep-ultraviolet to the far infrared. Recent advances in SE hardware, software and data analysis permit rapid, non-contact investigation of physical properties of nano-dimensional soft-material films and interfaces such as bio-films under liquids. The kinetics of attachment, layer thickness, density of coverage, and identification of interfacial chemistry of proteins, for example, on surfaces is of practical and fundamental importance in biology and medicine, and are potentially measurable by SE. Our initial findings determine adsorption rates of Bovine Serum Albumin (BSA) and other bio-films on gold and polystyrene substrates, as well as their spatial distributions. We were also able to identify attachment of a 2.5 nm layer of the diarrhea causing E. coli enterotoxin (LT) to ganglioside (GM1) receptor, potentially simplifying and providing more information to standard enzyme linked immuno sorbent assay (ELISA) methods. Results of studies of several different bio-physical systems using SE will be discussed.

  1. Polarization sensitive spectroscopic optical coherence tomography for multimodal imaging

    NASA Astrophysics Data System (ADS)

    Str?kowski, Marcin R.; Kraszewski, Maciej; Str?kowska, Paulina; Trojanowski, Micha?

    2015-03-01

    Optical coherence tomography (OCT) is a non-invasive method for 3D and cross-sectional imaging of biological and non-biological objects. The OCT measurements are provided in non-contact and absolutely safe way for the tested sample. Nowadays, the OCT is widely applied in medical diagnosis especially in ophthalmology, as well as dermatology, oncology and many more. Despite of great progress in OCT measurements there are still a vast number of issues like tissue recognition or imaging contrast enhancement that have not been solved yet. Here we are going to present the polarization sensitive spectroscopic OCT system (PS-SOCT). The PS-SOCT combines the polarization sensitive analysis with time-frequency analysis. Unlike standard polarization sensitive OCT the PS-SOCT delivers spectral information about measured quantities e.g. tested object birefringence changes over the light spectra. This solution overcomes the limits of polarization sensitive analysis applied in standard PS-OCT. Based on spectral data obtained from PS-SOCT the exact value of birefringence can be calculated even for the objects that provide higher order of retardation. In this contribution the benefits of using the combination of time-frequency and polarization sensitive analysis are being expressed. Moreover, the PS-SOCT system features, as well as OCT measurement examples are presented.

  2. Time-resolved infrared spectroscopic techniques as applied to channelrhodopsin.

    PubMed

    Ritter, Eglof; Puskar, Ljiljana; Bartl, Franz J; Aziz, Emad F; Hegemann, Peter; Schade, Ulrich

    2015-01-01

    Among optogenetic tools, channelrhodopsins, the light gated ion channels of the plasma membrane from green algae, play the most important role. Properties like channel selectivity, timing parameters or color can be influenced by the exchange of selected amino acids. Although widely used, in the field of neurosciences for example, there is still little known about their photocycles and the mechanism of ion channel gating and conductance. One of the preferred methods for these studies is infrared spectroscopy since it allows observation of proteins and their function at a molecular level and in near-native environment. The absorption of a photon in channelrhodopsin leads to retinal isomerization within femtoseconds, the conductive states are reached in the microsecond time scale and the return into the fully dark-adapted state may take more than minutes. To be able to cover all these time regimes, a range of different spectroscopical approaches are necessary. This mini-review focuses on time-resolved applications of the infrared technique to study channelrhodopsins and other light triggered proteins. We will discuss the approaches with respect to their suitability to the investigation of channelrhodopsin and related proteins. PMID:26217670

  3. [Application of Raman spectroscopic technique to the identification and investigation of Chinese ancient jades and jade artifacts].

    PubMed

    Zhao, Hong-Xia; Gan, Fu-Xi

    2009-11-01

    Laser Raman spectroscopic technique is one of the essential methods in scientific archaeological research, which belongs to the nondestructive analysis. As a very good nondestructive analysis approach, it has not been widely applied in the research of the Chinese ancient jade artifacts. First of all in the present paper the fundamentals of laser Raman spectroscopic technique and the new research progress in this field were reviewed. Secondly, the Raman spectra of five familiar jades including nephrite (mainly composed of tremolite), Xiuyan Jade (mainly composed of serpentine), Dushan Jade (mainly composed of anorthite and Zoisite), turquoise and lapis lazuli were summarized respectively. As for an example, the Raman spectra of the four Chinese ancient jade artifacts excavated from Liangzhu Site of Zhejiang Province and Yinxu Site of Anyang in Henan Province were compared with that of the nephrite sample in Hetian of Xinjiang Province. It was shown that the Raman spectroscopic technique is a good nondestructive approach to the identification and investigation of the structures and mineral composition of Chinese ancient jade artifacts. Finally, the limitations and the foreground of this technique were discussed. PMID:20101970

  4. Spectroscopic analysis of insulating crystal fibers

    NASA Technical Reports Server (NTRS)

    Buoncristiani, A. M.; Byvik, C. E.; Albin, S.

    1988-01-01

    A new technique is described for investigating the optical properties of solid-state laser materials using single-crystal fibers grown by a laser-heated pedestal-growth technique. Single-crystal fiber samples can be prepared more rapidly and less expensively than crystals grown by more conventional methods; however, they are smaller and less uniform, making spectroscopic measurements difficult. A simple procedure for extracting the optical absorption and emission spectra of insulating crystal fibers is demonstrated with a titanium-doped sapphire fiber sample; results are comparable to those from Czochralski-grown material.

  5. Social Psychology Syllabus Example

    E-print Network

    Hopfinger, Joseph B.

    Social Psychology Syllabus Example We are all social animals. We all realize that much of what we do stems from our interactions with other people, but we often fail to appreciate the power on and on. Social psychology is the study of human interaction and the way it affects behavior. To put

  6. Spectroscopic investigation of protein corona

    NASA Astrophysics Data System (ADS)

    Choudhary, Poonam

    Nanotechnology has revolutionalized the landscape of modern science and technology, including materials, electronics, therapeutics, bioimaging, sensing, and the environment. Research in the past decade has examined the fate of nanomaterials in vitro and in vivo, as well as the interactions between nanoparticles and biological and ecosystems using primarily toxicological and ecotoxicological approaches. However, due to the versatility in the physical and physicochemical properties of nanoparticles, and due to the vast complexity of their hosting systems, the solubility, transformation, and biocompatibility of nanomaterials are still poorly understood. Nanotechnology has been undergoing tremendous development in recent decades, driven by realized perceived applications of nanomaterials in electronics, therapeutics, imaging, sensing, environmental remediation, and consumer products. Nanoparticles on entering the blood stream undergo an identity change, they become coated with proteins. There are different kind of proteins present in blood. Proteins compete for getting coated over the surface of nanoparticle and this whole entity of proteins coated over nanoparticle surface is called Protein Corona. Proteins tightly bound to the surface of nanoparticle form hard corona and the ones loosely bound on the outer surface form soft corona. This dissertation is aimed at spectroscopic investigation of Protein Corona. Chapter I of this dissertation offers a comprehensive review of the literature based on nanomaterials with the focus on carbon based nanomaterilas and introduction to Protein Corona. Chapter II is based different methods used for Graphene Synthesis,different types of defects and doping. In Chapter III influence of defects on Graphene Protein Corona was investigated. Chapter IV is based on the study of Apoptosis induced cell death by Gold and silver nanoparticles. In vitro study of effect of Protein Corona on toxicity of cells was done.

  7. Spectroscopic Characterization and Reactivity Studies of a Mononuclear Nonheme Mn(III)–Hydroperoxo Complex

    PubMed Central

    2015-01-01

    We report the first example of a mononuclear nonheme manganese(III)–hydroperoxo complex derived from protonation of an isolated manganese(III)–peroxo complex bearing an N-tetramethylated cyclam (TMC) ligand, [MnIII(TMC)(OOH)]2+. The MnIII-hydroperoxo intermediate is characterized with various spectroscopic methods as well as with density functional theory (DFT) calculations, showing the binding of a hydroperoxide ligand in an end-on fashion. The MnIII–hydroperoxo species is a competent oxidant in oxygen atom transfer (OAT) reactions, such as the oxidation of sulfides. The electrophilic character of the MnIII–hydroperoxo complex is demonstrated unambiguously in the sulfoxidation of para-substituted thioanisoles. PMID:25116698

  8. Reconstruction of Detached Divertor Plasma Conditions in DIII-D Using Spectroscopic and Probe Data

    SciTech Connect

    Stangeby, P; Fenstermacher, M

    2004-12-03

    For some divertor aspects, such as detached plasmas or the private flux zone, it is not clear that the controlling physics has been fully identified. This is a particular concern when the details of the plasma are likely to be important in modeling the problem--for example, modeling co-deposition in detached inner divertors. An empirical method of ''reconstructing'' the plasma based on direct experimental measurements may be useful in such situations. It is shown that a detached plasma in the outer divertor leg of DIII-D can be reconstructed reasonably well using spectroscopic and probe data as input to a simple onion-skin model and the Monte Carlo hydrogenic code, EIRENE. The calculated 2D distributions of n{sub e} and T{sub e} in the detached divertor were compared with direct measurements from the divertor Thomson scattering system, a diagnostic capability unique to DIII-D.

  9. EXAMPLES OF MACHINE LEARNING METHODS AND APPLICATIONS

    E-print Network

    Fleuret, François

    ;CONNECTIONNIST MODELS CONVOLUTIONAL NETWORKS Convolutional networks are multi-layer neural networks with shared CONVOLUTIONAL NETWORKS Performance on the MNIST database Convolutional net LeNet-4 1.1% Convolutional net Le-entropy [elastic distortions] 0.4% 15 / 1 CONNECTIONNIST MODELS CONVOLUTIONAL NETWORKS A similar network can pilot

  10. Paleomagnetic dating: Methods, MATLAB software, example

    NASA Astrophysics Data System (ADS)

    Hnatyshin, Danny; Kravchinsky, Vadim A.

    2014-09-01

    A MATLAB software tool has been developed to provide an easy to use graphical interface for the plotting and interpretation of paleomagnetic data. The tool takes either paleomagnetic directions or paleopoles and compares them to a user defined apparent polar wander path or secular variation curve to determine the age of a paleomagnetic sample. Ages can be determined in two ways, either by translating the data onto the reference curve, or by rotating it about a set location (e.g. sampling location). The results are then compiled in data tables which can be exported as an excel file. This data can also be plotted using variety of built-in stereographic projections, which can then be exported as an image file. This software was used to date the giant Sukhoi Log gold deposit in Russia. Sukhoi Log has undergone a complicated history of faulting, folding, metamorphism, and is the vicinity of many granitic bodies. Paleomagnetic analysis of Sukhoi Log allowed for the timing of large scale thermal or chemical events to be determined. Paleomagnetic analysis from gold mineralized black shales was used to define the natural remanent magnetization recorded at Sukhoi Log. The obtained paleomagnetic direction from thermal demagnetization produced a paleopole at 61.3°N, 155.9°E, with the semi-major axis and semi-minor axis of the 95% confidence ellipse being 16.6° and 15.9° respectively. This paleopole is compared to the Siberian apparent polar wander path (APWP) by translating the paleopole to the nearest location on the APWP. This produced an age of 255.2- 31.0+ 32.0Ma and is the youngest well defined age known for Sukhoi Log. We propose that this is the last major stage of activity at Sukhoi Log, and likely had a role in determining the present day state of mineralization seen at the deposit.

  11. Soft tissue imaging with photon counting spectroscopic CT.

    PubMed

    Shikhaliev, Polad M

    2015-03-21

    The purpose of this work was experimental investigation of photon counting spectroscopic CT (PCS-CT) imaging of anatomical soft tissue with clinically relevant size. The imaging experiments were performed using a spectroscopic CT system based on CdZnTe photon counting detector with two rows of pixels, 256 pixels in each row, 1? × ?1?mm(2)?pixel size, and 25.6?cm detector length. The detector could split the x-ray energy spectrum to 5 regions (energy bins), and acquire 5 multi-energy (spectroscopic) CT images in a single CT scan. A sample of round shaped anatomical soft tissue of 14?cm diameter including lean and fat was used for imaging. To avoid the negative effect of anatomical noise on quantitative analysis, a spectroscopic CT phantom with tissue equivalent solid materials was used. The images were acquired at 60, 90, and 120?kVp tube voltages, and spectroscopic image series were acquired with 3 and 5 energy bins. Spectroscopic CT numbers were introduced and used to evaluate an energy selective image series. The anatomical soft tissue with 14?cm diameter was visualized with good quality and without substantial artifacts by the photon counting spectroscopic CT system. The effects of the energy bin crosstalk on spectroscopic CT numbers were quantified and analyzed. The single and double slice PCS-CT images were acquired and compared. Several new findings were observed, including the effect of soft tissue non-uniformity on image artifacts, unique status of highest energy bin, and material dependent visualization in spectroscopic image series. Fat-lean decomposition was performed using dual energy subtraction and threshold segmentation methods, and compared. Using K-edge filtered x-rays improved fat-lean decomposition as compared to conventional x-rays. Several new and important aspects of the PCS-CT were investigated. These include imaging soft tissue with clinically relevant size, single- and double-slice PCS-CT imaging, using spectroscopic CT numbers to quantify multi-energy PCS-CT images, application of K-edge filtered x-rays for improved soft tissue decomposition, and several others. The study suggests that the presented PCS-CT technology meets the requirements of a particular clinical application, i.e. dedicated breast CT. PMID:25739788

  12. Soft tissue imaging with photon counting spectroscopic CT

    NASA Astrophysics Data System (ADS)

    Shikhaliev, Polad M.

    2015-03-01

    The purpose of this work was experimental investigation of photon counting spectroscopic CT (PCS-CT) imaging of anatomical soft tissue with clinically relevant size. The imaging experiments were performed using a spectroscopic CT system based on CdZnTe photon counting detector with two rows of pixels, 256 pixels in each row, 1? × ?1?mm2?pixel size, and 25.6?cm detector length. The detector could split the x-ray energy spectrum to 5 regions (energy bins), and acquire 5 multi-energy (spectroscopic) CT images in a single CT scan. A sample of round shaped anatomical soft tissue of 14?cm diameter including lean and fat was used for imaging. To avoid the negative effect of anatomical noise on quantitative analysis, a spectroscopic CT phantom with tissue equivalent solid materials was used. The images were acquired at 60, 90, and 120?kVp tube voltages, and spectroscopic image series were acquired with 3 and 5 energy bins. Spectroscopic CT numbers were introduced and used to evaluate an energy selective image series. The anatomical soft tissue with 14?cm diameter was visualized with good quality and without substantial artifacts by the photon counting spectroscopic CT system. The effects of the energy bin crosstalk on spectroscopic CT numbers were quantified and analyzed. The single and double slice PCS-CT images were acquired and compared. Several new findings were observed, including the effect of soft tissue non-uniformity on image artifacts, unique status of highest energy bin, and material dependent visualization in spectroscopic image series. Fat-lean decomposition was performed using dual energy subtraction and threshold segmentation methods, and compared. Using K-edge filtered x-rays improved fat-lean decomposition as compared to conventional x-rays. Several new and important aspects of the PCS-CT were investigated. These include imaging soft tissue with clinically relevant size, single- and double-slice PCS-CT imaging, using spectroscopic CT numbers to quantify multi-energy PCS-CT images, application of K-edge filtered x-rays for improved soft tissue decomposition, and several others. The study suggests that the presented PCS-CT technology meets the requirements of a particular clinical application, i.e. dedicated breast CT.

  13. Systematic reviews. Some examples.

    PubMed Central

    Knipschild, P.

    1994-01-01

    Reviewing the literature is a scientific inquiry that needs a clear design to preclude bias. It is a real enterprise if one aims at completeness of the literature on a certain subject. Going through refereed English language journals is not enough. On line databases are helpful, but mainly as a starting point. This article gives examples of systematic reviews on vitamin C and the common cold, pyridoxine against the premenstrual syndrome, homeopathy, and physiotherapy. Images p720-a PMID:7950526

  14. Fourier transform infared spectroscopic imaging for the identification of concealed drug residue particles and fingerprints

    NASA Astrophysics Data System (ADS)

    Ricci, Camilla; Chan, K. L. Andrew; Kazarian, Sergei G.

    2006-09-01

    Conventional FTIR spectroscopy and microscopy has been widely used in forensic science. New opportunities exist to obtain rapid chemical images and to enhance the sensitivity of detection of trace materials using attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopy coupled with a focal-plane array (FPA) detector. In this work, the sensitivity of ATR-FTIR spectroscopic imaging using three different kinds of ATR crystals (Ge coupled with an infrared microscope, ZnSe and diamond) and resulting in three different optical arrangements for the detection of model drug particles is discussed. Model systems of ibuprofen and paracetamol particles having a size below 32 micrometers have been prepared by sieving. The sensitivity level in the three different approaches has been compared and it has been found that both micro and macro-ATR imaging methods have proven to be a promising techniques for the identification of concealed drug particles. To demonstrate the power and applicability of FTIR chemical imaging to forensic research, various examples are discussed. This includes investigation of the changes of chemical nature of latent fingerprint residue under controlled conditions of humidity and temperature studied by ATR-FTIR imaging. This study demonstrates the potential of spectroscopic imaging for visualizing the chemical changes of fingerprints.

  15. Learning from examples: from theory to practice

    SciTech Connect

    Hush, D. R.; Scovel, James C.; Kelly, P. M.; Howse, J. W.; Fugate, M. L.; Cannon, A.

    2001-01-01

    This tutorial provides an overview of the problem of learning from examples. Emphasis is placed on fundamental limitations in three areas: approximation, estimation and computation. Each of these is compared and contrasted in situations where the problem is one of regression verses pattern classification, parametric versus nonparametric, and linear versus nonlinear. General methods for improving generalization and computation speed are discussed, and practical examples are used to illustrate these methods.

  16. FLAPS (Fatigue Life Analysis Programs): Computer Programs to Predict Cyclic Life Using the Total Strain Version of Strainrange Partitioning and Other Life Prediction Methods. Users' Manual and Example Problems, Version 1.0

    NASA Technical Reports Server (NTRS)

    Arya, Vinod K.; Halford, Gary R. (Technical Monitor)

    2003-01-01

    This manual presents computer programs FLAPS for characterizing and predicting fatigue and creep-fatigue resistance of metallic materials in the high-temperature, long-life regime for isothermal and nonisothermal fatigue. The programs use the Total Strain version of Strainrange Partitioning (TS-SRP), and several other life prediction methods described in this manual. The user should be thoroughly familiar with the TS-SRP and these life prediction methods before attempting to use any of these programs. Improper understanding can lead to incorrect use of the method and erroneous life predictions. An extensive database has also been developed in a parallel effort. The database is probably the largest source of high-temperature, creep-fatigue test data available in the public domain and can be used with other life-prediction methods as well. This users' manual, software, and database are all in the public domain and can be obtained by contacting the author. The Compact Disk (CD) accompanying this manual contains an executable file for the FLAPS program, two datasets required for the example problems in the manual, and the creep-fatigue data in a format compatible with these programs.

  17. Working towards accreditation by the International Standards Organization 15189 Standard: how to validate an in-house developed method an example of lead determination in whole blood by electrothermal atomic absorption spectrometry.

    PubMed

    Garcia Hejl, Carine; Ramirez, Jose Manuel; Vest, Philippe; Chianea, Denis; Renard, Christophe

    2014-09-01

    Laboratories working towards accreditation by the International Standards Organization (ISO) 15189 standard are required to demonstrate the validity of their analytical methods. The different guidelines set by various accreditation organizations make it difficult to provide objective evidence that an in-house method is fit for the intended purpose. Besides, the required performance characteristics tests and acceptance criteria are not always detailed. The laboratory must choose the most suitable validation protocol and set the acceptance criteria. Therefore, we propose a validation protocol to evaluate the performance of an in-house method. As an example, we validated the process for the detection and quantification of lead in whole blood by electrothermal absorption spectrometry. The fundamental parameters tested were, selectivity, calibration model, precision, accuracy (and uncertainty of measurement), contamination, stability of the sample, reference interval, and analytical interference. We have developed a protocol that has been applied successfully to quantify lead in whole blood by electrothermal atomic absorption spectrometry (ETAAS). In particular, our method is selective, linear, accurate, and precise, making it suitable for use in routine diagnostics. PMID:25187889

  18. Spectroscopic study of solar twins and analogues

    NASA Astrophysics Data System (ADS)

    Datson, Juliet; Flynn, Chris; Portinari, Laura

    2015-02-01

    Context. Many large stellar surveys have been and are still being carried out, providing huge amounts of data, for which stellar physical parameters will be derived. Solar twins and analogues provide a means to test the calibration of these stellar catalogues because the Sun is the best-studied star and provides precise fundamental parameters. Solar twins should be centred on the solar values. Aims: This spectroscopic study of solar analogues selected from the Geneva-Copenhagen Survey (GCS) at a resolution of 48 000 provides effective temperatures and metallicities for these stars. We test whether our spectroscopic parameters, as well as the previous photometric calibrations, are properly centred on the Sun. In addition, we search for more solar twins in our sample. Methods: The methods used in this work are based on literature methods for solar twin searches and on methods we developed in previous work to distinguish the metallicity-temperature degeneracies in the differential comparison of spectra of solar analogues versus a reference solar reflection spectrum. Results: We derive spectroscopic parameters for 148 solar analogues (about 70 are new entries to the literature) and verify with a-posteriori differential tests that our values are well-centred on the solar values. We use our dataset to assess the two alternative calibrations of the GCS parameters; our methods favour the latest revision. We show that the choice of spectral line list or the choice of asteroid or time of observation does not affect the results. We also identify seven solar twins in our sample, three of which are published here for the first time. Conclusions: Our methods provide an independent means to differentially test the calibration of stellar catalogues around the values of a well-known benchmark star, which makes our work interesting for calibration tests of upcoming Galactic surveys. Based on observations made with ESO Telescopes at the La Silla Observatory under programme ID 077.D-0525 and 090.D-0133.Table 1 is also available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/574/A124Full Table 5 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/574/A124

  19. Backscattering spectroscopic contrast with angle-resolved optical coherence tomography.

    PubMed

    Desjardins, Adrien E; Vakoc, Benjamin J; Tearney, Guillermo J; Bouma, Brett E

    2007-11-01

    Backscattering spectroscopic contrast using angle-resolved optical coherence tomography is demonstrated as a powerful method for determining scatterer diameter with subwavelength resolution. By applying spectroscopic digital processing algorithms to interferograms acquired in the frequency domain with a wavelength-swept laser centered at 1295 nm, it was shown that differences in wavelength-dependent backscattering from 0.3 and 1 microm diameter microspheres can be clearly resolved. The observed backscattering spectra were found to be consistent with Mie theory. High levels of speckle noise reduction achieved by angular compounding increased the spatial resolution at which backscattering spectra could be accurately differentiated. PMID:17975629

  20. Arsenate Adsorption On Ruthenium Oxides: A Spectroscopic And Kinetic Investigation

    EPA Science Inventory

    Arsenate adsorption on amorphous (RuO2•1.1H2O) and crystalline (RuO2) ruthenium oxides was evaluated using spectroscopic and kinetic methods to elucidate the adsorption mechanism. Extended X-ray absorption fine structure spectroscopy (EXAFS) was ...

  1. Extracting spectroscopic factors from direct reactions

    NASA Astrophysics Data System (ADS)

    Jones, Kate

    2009-10-01

    Direct reactions have been used to probe the structure of the nucleus for decades. After some decline in the 80's and 90's these methods have more recently had a surge in popularity, and new techniques have been added to the experimentalists toolbox. One goal of direct reaction experiments is to extract spectroscopic factors (SFs), related to the shell occupancy. SFs extracted from neutron knockout reactions show reductions, compared to the theoretical value, that are related to the neutron separation energy [1], whereas SFs from the well-established (e,e'p) reaction on stable nuclei are consistently 50% - 60% lower than those expected from the independent-particle shell model [2] over a wide range of masses. pardAs the extraction of spectroscopic factors from direct reaction measurements requires the comparison of data with calculated differential cross sections, the results are by nature model dependent. The influence of different scattering (commonly optical), and bound state potentials, should not be over-looked. Recent attempts to reanalyze single-neutron transfer data using a consistent approach have shown agreement with large basis shell model calculations [3], clearly conflicting with both the (e,e'p) and the knockout data. It has been suggested that the Asymptotic Normalization Coefficient (ANC) is a more valid quantity to extract when the reaction is peripheral [4]. spectroscopic factors are, how they are extracted and what they really mean will be discussed in this talk.[4pt] [1] Alexandra Gade, and Thomas Glasmacher, Prog Part. Nucl. Phys. 60 (2008) 161-224.[0pt] [2] G.J. Kramer, H.P. Blok, and L. Lapik'as, Nucl. Phys. A679 (2001) 267-286.[0pt] [3] Jenny Lee, M.B. Tsang, and W.G. Lynch, Phys. Rev C 75, (2007), 064320.[0pt] [4] D.Y. Pan, F.M. Nunes, and A.M. Mukhamedzhanov, Phys. Rev. C 75, (2007) 024601.

  2. Utility of magnetic resonance spectroscopic imaging for human epilepsy

    PubMed Central

    Kuzniecky, Ruben I.

    2015-01-01

    This review discusses the potential utility of broad based use of magnetic resonance (MR) spectroscopic imaging for human epilepsy and seizure localization. The clinical challenges are well known to the epilepsy community, intrinsic in the variability of location, volumetric size and network extent of epileptogenic tissue in individual patients. The technical challenges are also evident, with high performance requirements in multiple steps, including magnet homogeneity, detector performance, sequence design, speed of acquisition in addition to large territory spectral processing. We consider how MR spectroscopy and spectroscopic imaging has been informative for epilepsy thus far, with specific attention to what is measured, the interpretation of such measurements and technical performance challenges. Examples are shown from medial temporal lobe and neocortical epilepsies are considered from 4T, 7T and most recently 3T. PMID:25853088

  3. Spectroscopic imaging of serum proteins using quantum cascade lasers.

    PubMed

    Mukherjee, Anadi; Bylund, Quentin; Prasanna, Manu; Margalit, Yotam; Tihan, Tarik

    2013-03-01

    First measurements of biomedical imaging using quantum cascade lasers (QCL) are presented. We report spectroscopic imaging of serum proteins using QCLs as an example for monitoring surface biocontamination. We found that dry smears of human serum can be spectroscopically imaged, identified, and quantified with high sensitivity and specificity. The core parts of the imaging platform consist of optically multiplexing three QCLs and an uncooled microbolometer camera. We show imaging of human serum proteins at 6.1, 9.25, and 9.5 ?m QCLs with high sensitivity and specificity. The sensitivity limit of 3???g/cm² of the human serum spot was measured at an S/N=3.The specificity of human serum detection was measured at 99% probability at a threshold of 77???g/cm². We anticipate our imaging technique to be a starting point for more sophisticated biomolecular diagnostic applications. PMID:23515866

  4. Spectroscopic detection of nitrogen concentrations in sagebrush

    SciTech Connect

    J. J. MITCHELL; N. F. GLENN; T.T. SANKEY; D. R. DERRYBERRY; R. C. HRUSKA; M. O. Anderson

    2012-07-01

    The ability to estimate foliar nitrogen (N) in semi-arid landscapes can yield information on nutritional status and improve our limited understanding of controls on canopy photosynthesis. We examined two spectroscopic methods for estimating sagebrush dried leaf and live shrub N content: first derivative reflectance (FDR) and continuum removal. Both methods used partial least squares (PLS) regression to select wavebands most significantly correlated with N concentrations in the samples. Sagebrush dried leaf spectra produced PLS models (R2 = 0.76–0.86) that could predict N concentrations within the dataset more accurately than PLS models generated from live shrub spectra (R2 = 0.41–0.63). Inclusion of wavelengths associated with leaf water in the FDR transformations appeared to improve regression results. Findings are encouraging and warrant further exploration into sagebrush reflectance spectra to characterize N concentrations.

  5. Spectroscopic characterization of isomerization transition states.

    PubMed

    Baraban, Joshua H; Changala, P Bryan; Mellau, Georg Ch; Stanton, John F; Merer, Anthony J; Field, Robert W

    2015-12-11

    Transition state theory is central to our understanding of chemical reaction dynamics. We demonstrate a method for extracting transition state energies and properties from a characteristic pattern found in frequency-domain spectra of isomerizing systems. This pattern-a dip in the spacings of certain barrier-proximal vibrational levels-can be understood using the concept of effective frequency, ?(eff). The method is applied to the cis-trans conformational change in the S1 state of C2H2 and the bond-breaking HCN-HNC isomerization. In both cases, the barrier heights derived from spectroscopic data agree extremely well with previous ab initio calculations. We also show that it is possible to distinguish between vibrational modes that are actively involved in the isomerization process and those that are passive bystanders. PMID:26659051

  6. Relevance Vector Sinc Example

    E-print Network

    Penny, Will

    References Inference Inference in this model is very similar to the Empirical Bayes method for isotropic-Inhibition Receptive Fields References Prior RVR is a Bayesian method with prior (Tipping, 2001) p(w) = p i=1 N(wi; 0 the prediction error is ey = y - Xw The learning algorithm then proceeds by repeated application of the E and M

  7. Synergies between spectroscopic and asteroseismic surveys

    NASA Astrophysics Data System (ADS)

    Fu, Jianning; De Cat, Peter; Ren, An-Bing; Yang, Xiao-Hu; Catanzaro, Giovanni; Corbally, Christopher J.; Frasca, Antonio; Gray, Richard O.; Cecylia Molenda-Zakowicz, Joanna; Shi, Jian-Rong; Ali, Luo; Zhang, Haotong

    2015-08-01

    The NASA Kepler satellite has provided unprecedented high duty-cycle, high-precision light curves for a large number of stars by continuously monitoring a field of view in Cygnus-Lyra region, leading to great progress in both discovering exoplanets and characterizing planet-hosting stars by means of asteroseismic methods. The asteroseismic survey allows the investigation of stars covering the whole H-R diagram. However, the low precision of effective temperatures and surface gravities in the KIC10 catalogue and the lack of information on chemical composition, metallicity and rotation rate prevent asteroseismic modeling, requiring spectroscopic observations for thousands of asteroseismic targets in the Kepler field in a homogeneous way.In 2010, we initiated the LAMOST-Kepler project which aimed at collecting low-resolution spectra for as many objects from the KIC10 catalogue as possible, with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST), a 4-m telescope equipped with 4,000 optical fibers. The first round of observations has been completed in fall 2014, covering all the 14 sub-fields at least once, resulting in more than 100,000 low-resolution spectra. The stellar atmospheric parameters are then derived and the results have been confirmed to be consistent with those reported in the literature based on high-resolution spectroscopy.

  8. High efficiency, spectroscopic CZT array

    SciTech Connect

    Cirignano, L.; Klugerman, M.; Dmitriyev, Y.; Bennett, P.; Shah, K.S.; Bloser, P.; Narita, T.; Grindlay, J.

    1998-12-31

    Compact, efficient, spectroscopic detector arrays which preferably operate without cooling have applications in the fields of X-ray astronomy, nuclear medicine and radioactive materials management. The authors have fabricated a 16 element CdZnTe detector array that provides a stopping efficiency of greater than 80%, a photopeak fraction of 44% and an energy resolution of 3.2 keV FWHM at 122 keV. The 4 x 4 array uses a pixel size of (1.5 mm){sup 2} with 0.2 mm spacing on a 5 mm thick substrate. The variation in spectroscopic properties among pixels has been characterized in terms of energy resolution and detection efficiency. Operation in current (or flux) mode for transmission imaging has also been investigated.

  9. Single nanoparticle tracking spectroscopic microscope

    DOEpatents

    Yang, Haw (Moraga, CA); Cang, Hu (Berkeley, CA); Xu, Cangshan (Berkeley, CA); Wong, Chung M. (San Gabriel, CA)

    2011-07-19

    A system that can maintain and track the position of a single nanoparticle in three dimensions for a prolonged period has been disclosed. The system allows for continuously imaging the particle to observe any interactions it may have. The system also enables the acquisition of real-time sequential spectroscopic information from the particle. The apparatus holds great promise in performing single molecule spectroscopy and imaging on a non-stationary target.

  10. Spectroscopic phase microscopy for quantifying hemoglobin concentrations in intact red blood cells

    E-print Network

    Park, YongKeun

    We report a practical method for label-free quantification of specific molecules using spectroscopic imaging of sample-induced phase shifts. Diffraction phase microscopy equipped with various wavelengths of light source ...

  11. Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states 

    E-print Network

    Yang, Juan

    2007-09-17

    The vibrational potential energy surfaces in electronic ground and excited states of several ring molecules were investigated using several different spectroscopic methods, including far-infrared (IR), Raman, ultraviolet ...

  12. New Insight into the Observation of Spectroscopic Strength Reduction in Atomic Nuclei: Implication for the Physical Meaning of Spectroscopic Factors

    SciTech Connect

    Timofeyuk, N. K.

    2009-12-11

    Experimental studies of one-nucleon knockout from magic nuclei suggest that their nucleon orbits are not fully occupied. This conflicts a commonly accepted view of the shell closure associated with such nuclei. The conflict can be reconciled if the overlap between initial and final nuclear states in a knockout reaction are calculated by a nonstandard method. The method employs an inhomogeneous equation based on correlation-dependent effective nucleon-nucleon interactions and allows the simplest wave functions, in which all nucleons occupy only the lowest nuclear orbits, to be used. The method also reproduces the recently established relation between reduction of spectroscopic strength, observed in knockout reactions on other nuclei, and nucleon binding energies. The implication of the inhomogeneous equation method for the physical meaning of spectroscopic factors is discussed.

  13. New Insight into the Observation of Spectroscopic Strength Reduction in Atomic Nuclei: Implication for the Physical Meaning of Spectroscopic Factors

    NASA Astrophysics Data System (ADS)

    Timofeyuk, N. K.

    2009-12-01

    Experimental studies of one-nucleon knockout from magic nuclei suggest that their nucleon orbits are not fully occupied. This conflicts a commonly accepted view of the shell closure associated with such nuclei. The conflict can be reconciled if the overlap between initial and final nuclear states in a knockout reaction are calculated by a nonstandard method. The method employs an inhomogeneous equation based on correlation-dependent effective nucleon-nucleon interactions and allows the simplest wave functions, in which all nucleons occupy only the lowest nuclear orbits, to be used. The method also reproduces the recently established relation between reduction of spectroscopic strength, observed in knockout reactions on other nuclei, and nucleon binding energies. The implication of the inhomogeneous equation method for the physical meaning of spectroscopic factors is discussed.

  14. Size of spectroscopic calibration samples for cosmic shear photometric redshifts

    E-print Network

    Zhaoming Ma; Gary Bernstein

    2008-09-07

    Weak gravitational lensing surveys using photometric redshifts can have their cosmological constraints severely degraded by errors in the photo-z scale. We explore the cosmological degradation vs the size of the spectroscopic survey required to calibrate the photo-z probability distribution. Previous work has assumed a simple Gaussian distribution of photo-z errors; here we describe a method for constraining an arbitrary parametric photo-z error model. As an example we allow the photo-z probability distribution to be the sum of $N_g$ Gaussians. To limit cosmological degradation to a fixed level, photo-z models with multiple Gaussians require up to 5 times larger calibration sample than one would estimate from assuming a single-Gaussian model. This degradation saturates at $N_g\\approx 4$. Assuming a single Gaussian when the photo-z distribution has multiple parameters underestimates cosmological parameter uncertainties by up to 35%. The size of required calibration sample also depends upon the shape of the fiducial distribution, even when the RMS photo-z error is held fixed. The required calibration sample size varies up to a factor of 40 among the fiducial models studied, but this is reduced to a factor of a few if the photo-z parameters are forced to be slowly varying with redshift. Finally we show that the size of the required calibration sample can be substantially reduced by optimizing its redshift distribution. We hope this study will help stimulate work on better understanding of photo-z errors.

  15. Laser spectroscopic measurement of helium isotope ratios.

    SciTech Connect

    Wang, L.-B.; Mueller, P.; Holt, R. J.; Lu, Z.-T.; O'Connor, T. P.; Sano, Y.; Sturchio, N.; Univ. of Illinois; Univ. of Tokyo; Univ. of Illinois at Chicago

    2003-06-13

    A sensitive laser spectroscopic method has been applied to the quantitative determination of the isotope ratio of helium at the level of {sup 3}He/{sup 4}He = 10{sup -7}--10{sup -5}. The resonant absorption of 1083 nm laser light by the metastable {sup 3}He atoms in a discharge cell was measured with the frequency modulation saturation spectroscopy technique while the abundance of {sup 4}He was measured by a direct absorption technique. The results on three different samples extracted from the atmosphere and commercial helium gas were in good agreement with values obtained with mass spectrometry. The achieved 3{sigma} detection limit of {sup 3}He in helium is 4 x 10{sup -9}. This demonstration required a 200 {mu}L STP sample of He. The sensitivity can be further improved, and the required sample size reduced, by several orders of magnitude with the addition of cavity enhanced spectroscopy.

  16. Data mining in big data sets of spectroscopic surveys

    NASA Astrophysics Data System (ADS)

    Luo, A.-Li

    2015-08-01

    More and more spectroscopic surveys provide many big datasets, in which various rare objects could be found. In this presentation, we suggested two different data mining approaches based on spectral feature by detection and machine learning way respectively. The most difficult thing of data mining is try to understand the result, and most of found outliers were finally identified as bad data. Candidates need follow up observations or multi waveband data to be confirmed. Some successful examples of newly discovered rare objects in SDSS and LAMOST data release are presented in this talk.

  17. Digital Mammography Example Dataset

    Cancer.gov

    This dataset includes a random sample of 20,000 digital and 20,000 film-screen mammograms received by women age 60-89 years within the BCSC between January 2005 and December 2008. Some women contribute multiple examinations to the dataset. It may be useful to people interested in teaching about data analysis, epidemiological study designs, or statistical methods for binary outcomes or correlated data.

  18. Combining spectroscopic and photometric surveys: Same or different sky?

    NASA Astrophysics Data System (ADS)

    Eriksen, Martin; Gaztañaga, Enrique

    2015-08-01

    This paper looks at the combined constraints from a photometric and spectroscopic survey. These surveys will measure cosmology using weak lensing (WL), galaxy clustering, baryon acoustic oscillations (BAO) and redshift space distortions (RSD). We find, contrary to some findings in the recent literature, that overlapping surveys can give important benefits when measuring dark energy. We therefore try to clarify the status of this issue with a full forecast of two stage-IV surveys using a new approach to properly account for covariance between the different probes in the overlapping samples. The benefit of the overlapping survey can be traced back to two factors: additional observables and sample variance cancellation. Both needs to be taken into account and contribute equally when combining 3D power spectrum and 2D correlations for lensing. With an analytic example we also illustrate that for optimal constraints, one should minimize the (Pearson) correlation coefficient between cosmological and nuisance parameters and maximize the one among nuisance parameters (e.g. galaxy bias) in the two samples. This can be achieved by increasing the overlap between the spectroscopic and photometric surveys. We show how BAO, WL and RSD contribute to this benefit and also look at some other survey designs, such as photometric redshift errors and spectroscopic density.

  19. Spectroscopic Classifications of Optical Transients with SOAR

    NASA Astrophysics Data System (ADS)

    Foley, R. J.; Hounsell, R. A.; Downing, S.; Pan, Y.-C.; Scolnic, D.; Jha, S. W.; Rest, A.; Smith, K. W.; Wright, D.; Smartt, S. J.; Huber, M.; Chambers, K. C.; Flewelling, H.; Willman, M.; Primak, N.; Schultz, A.; Gibson, B.; Magnier, E.; Waters, C.; Tonry, J.; Wainscoat, R. J.

    2015-07-01

    We report the following classifications of optical transients from spectroscopic observations with the Goodman spectrograph (wavelength range 3100 - 7100) on the Southern Astrophysical Research (SOAR) telescope.

  20. The far ultraviolet spectroscopic explorer

    NASA Technical Reports Server (NTRS)

    Boggess, A.

    1982-01-01

    The scientific objectives and performance characteristics of a new astronomy mission referred to as the far ultraviolet spectroscopic explorer, or FUSE are being defined by a team involving people experienced instrumental requirements that best meet the scientific needs. The team is intended to have a lifetime of about one year, ending with the submission of a report to NASA which could be used as the basis for an engineering design study. The principal objective of FUSE is to obtain astronomical spectra at wavelengths shorter than is possible with the Space Telescope.

  1. Spectroscopic Radiation Portal Monitor Prototype

    SciTech Connect

    McCormick, Kathleen R.; Stromswold, David C.; Ely, James H.; Schweppe, John E.; Kouzes, Richard T.

    2005-10-23

    A spectroscopic radiation portal monitor (SPM) prototype consisting of four 10.16 cm x 10.16 cm x 40.64 cm (4”x4”x16”) sodium iodide (NaI) crystals has been constructed at Pacific Northwest National Laboratory (PNNL). The prototype was put through a variety of tests, including measurements of the absolute detection efficiency of unshielded sources and the detection efficiency and isotopic identification capability of the detector for shielded isotopic sources. The portal’s response to various types of cargo and source configurations was also studied. The results of these tests are presented in this report.

  2. The power of example

    NASA Astrophysics Data System (ADS)

    Liliana Gheorghian, Mariana

    2014-05-01

    The Secondary School "Teodor Balan" was evaluated by the National Agency for Quality Assurance with the highest score in an urban area of the county, and is part of the community Gura Humorului, a tourist resort of national interest since 2005. Starting with 2006 the local government implemented a Local Plan, which promotes the concept of sustainable development adopted at the Earth Summit in Rio de Janeiro, in 1992. Our school shares the concept of sustainable development and regularly re-evaluates the relationship between man and nature, advocates solidarity between generations, and has constantly developed various successful programs with the students, parents, teachers, and local companies and administration. Quarterly, we maintain and protect the river valley of Moldova arboretum nearby the reserve Oligocene "Stone Pine" and the natural reserve "Stone Hawk". Regarding the preservation of forests, teams of students and teachers from the school conduct activities of afforestation and greening, for the protection of birds. In order to raise public awareness about the harmful effects of radiation on the environment, my work degree in Physics, sustained in 2007, had as theme: Ionizing radiation and radiation protection. The effects of climate change and increasing temperature, as well as the extinction of species such as Amanita regalis and Tremiscus helvelloides mushrooms was studied by my biology colleague, Adriana. She obtained her Ist teaching degree in 2008, with the study "Diversity of macromycetes reported in natural ecosystems surrounding Gura Humorului". There were also organized 3 roundtables in a public awareness campaign initiated by the Ministry of Environment and Climate Change on "Integrated Nutrient Pollution Control", and the students learned to take test samples to determine water quality in wells and springs. In order to promote these activities performed by both teachers and students, we organized a National Symposium on "Life sciences at the beginning of the XXI century" with the participation of several schools in the country in 2009 and 2011. The papers presented were diverse and gave examples of various teaching experiences and scientific information. Topics by the teachers: The impact of tourism on the environment, Tornadoes, Natural science and environmental education in school, Air Pollution and health, Ecological education of children from primary school, The effects of electromagnetic radiation, Formation of an ecological mentality using chemistry, Why should we protect water, Environmental education, Education for the future, SOS Nature, Science in the twenty-first century, etc. Topics by students: Nature- the palace of thermal phenomena, Life depends on heat, Water Mysteries, Global Heating, The Mysterious universe, etc. In March 2013 our school hosted an interesting exchange of ideas on environmental issues between our students and those from Bulgaria, Poland and Turkey, during a symposium of the Comenius multilateral project "Conserving Nature". In order to present the results of protecting nature in their communities, two projects "Citizen" qualified in the Program Civitas in the autumn of 2013. "The Battle" continues both in nature and in classrooms, in order to preserve the environment.

  3. The Spectroscopic Diversity of Type Ia Supernovae

    NASA Astrophysics Data System (ADS)

    Blondin, S.; Matheson, T.; Kirshner, R. P.; Mandel, K. S.; Berlind, P.; Calkins, M.; Challis, P.; Garnavich, P. M.; Jha, S. W.; Modjaz, M.; Riess, A. G.; Schmidt, B. P.

    2012-05-01

    We present 2603 spectra of 462 nearby Type Ia supernovae (SNe Ia), including 2065 previously unpublished spectra, obtained during 1993-2008 through the Center for Astrophysics Supernova Program. There are on average eight spectra for each of the 313 SNe Ia with at least two spectra. Most of the spectra were obtained with the FAST spectrograph at the Fred Lawrence Whipple Observatory 1.5 m telescope and reduced in a consistent manner, making this data set well suited for studies of SN Ia spectroscopic diversity. Using additional data from the literature, we study the spectroscopic and photometric properties of SNe Ia as a function of spectroscopic class using the classification schemes of Branch et al. and Wang et al. The width-luminosity relation appears to be steeper for SNe Ia with broader lines, although the result is not statistically significant with the present sample. Based on the evolution of the characteristic Si II ?6355 line, we propose improved methods for measuring velocity gradients, revealing a larger range than previously suspected, from ~0 to ~400 km s-1 day-1 considering the instantaneous velocity decline rate at maximum light. We find a weaker and less significant correlation between Si II velocity and intrinsic B - V color at maximum light than reported by Foley et al., owing to a more comprehensive treatment of uncertainties and host galaxy dust. We study the extent of nuclear burning and the presence of unburnt carbon in the outermost layers of the ejecta and report new detections of C II ?6580 in 23 early-time SN Ia spectra. The frequency of C II detections is not higher in SNe Ia with bluer colors or narrower light curves, in conflict with the recent results of Thomas et al. Based on nebular spectra of 27 SNe Ia, we find no relation between the FWHM of the iron emission feature at ~4700 Å and ?m 15(B) after removing the two low-luminosity SN 1986G and SN 1991bg, suggesting that the peak luminosity is not strongly dependent on the kinetic energy of the explosion for most SNe Ia. Finally, we confirm the correlation of velocity shifts in some nebular lines with the intrinsic B - V color of SNe Ia at maximum light, although several outliers suggest a possible non-monotonic behavior for the largest blueshifts. Based in part on observations obtained at the F. L. Whipple Observatory, which is operated by the Smithsonian Astrophysical Observatory, the MMT Observatory, a joint facility of the Smithsonian Institution and the University of Arizona, and with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

  4. Determination of the asymptotic normalization coefficients for 14C + n <--> 15C, the 14C(n, gamma)15C reaction rate, and evaluation of a new method to determine spectroscopic factors

    SciTech Connect

    McCleskey, M.; Mukhamedzhanov, A. M.; Trache, L.; Tribble, R. E.; Banu, A.; Eremenko, V.; Goldberg, V. Z.; Lui, Y. W.; McCleskey, E.; Roeder, B. T.; Spiridon, A.; Carstoiu, F.; Burjan, V.; Hons, Z.; Thompson, I. J.

    2014-04-17

    The 14C + n <--> 15C system has been used as a test case in the evaluation of a new method to determine spectroscopic factors that uses the asymptotic normalization coefficient (ANC). The method proved to be unsuccessful for this case. As part of this experimental program, the ANCs for the 15C ground state and first excited state were determined using a heavy-ion neutron transfer reaction as well as the inverse kinematics (d,p) reaction, measured at the Texas A&M Cyclotron Institute. The ANCs were used to evaluate the astrophysical direct neutron capture rate on 14C, which was then compared with the most recent direct measurement and found to be in good agreement. A study of the 15C SF via its mirror nucleus 15F and a new insight into deuteron stripping theory are also presented.

  5. Spectroscopic factors for bound s-wave states derived from neutron scattering lengths

    E-print Network

    P. Mohr; H. Herndl; H. Oberhummer

    1996-12-18

    A simple and model-independent method is described to derive neutron single-particle spectroscopic factors of bound s-wave states in $^{A+1}Z = ^{A}Z \\otimes n$ nuclei from neutron scattering lengths. Spectroscopic factors for the nuclei ^{13}C, ^{14}C, ^{16}N, ^{17}O, ^{19}O, ^{23}Ne, ^{37}Ar, and ^{41}Ar are compared to results derived from transfer experiments using the well-known DWBA analysis and to shell model calculations. The scattering length of ^{14}C is calculated from the ^{15}C_{g.s.} spectroscopic factor.

  6. Large High Redshift Spectroscopic Surveys

    NASA Astrophysics Data System (ADS)

    Le Fèvre, Olivier

    2011-12-01

    Deep spectroscopic redshift surveys have become an important tool for observational cosmology, supported by a new generation of wide field multi-object spectrographs. They bring high redshift accuracy and a wealth of spectral features necessary for precision astrophysics and have led to the outstanding progress in our understanding of the different phases of galaxy evolution. The measurement of the evolution of volume quantities like the luminosity and mass functions or the correlation function, has enabled a deep insight into galaxy evolution since redshifts z ~= 7. The redshift distribution N(z,m) is a basic property but is still difficult to be reproduced by models. We have now a global perspective on the history of star formation with a peak at z = 1-2 but the decline in SFRD at higher redshifts is still to be confirmed. The evolution of the stellar mass density with a fast growth in red passive galaxies between z = 2 and z = 1 is well established. The contribution to galaxy mass assembly of key physical processes like merging or cold accretion is now well documented. However, the pioneer measurements at the high redshift end z > > 1 remain to be consolidated with robust sample selection and statistical accuracy from large spectroscopic redshift surveys, a challenge for the years to come.

  7. Spectroscopic investigation of the interaction between ?-cyclodextrin and ascorbic acid

    NASA Astrophysics Data System (ADS)

    Bratu, Ioan; Muresan-Pop, Marieta; Kacso, Irina; F?rca?, Sorin I.

    2009-08-01

    Inclusion compound of vitamin C (ascorbic acid) with ?-cyclodextrin (?-CD), prepared by different methods (kneading, co-precipitation and freeze-drying) has been caracterized by several spectroscopic techniques (FTIR, 1H NMR, UV-Vis), powder X-ray diffraction and DSC technique. Based on the chemical shifts observed in the 1H-NMR and on FTIR spectra the tentative conclusion is that vitamin C probably enters the cyclodextrin torus forming the inclusion complex.

  8. The GEISA Spectroscopic Database System in its latest Edition

    NASA Astrophysics Data System (ADS)

    Jacquinet-Husson, N.; Crépeau, L.; Capelle, V.; Scott, N. A.; Armante, R.; Chédin, A.

    2009-04-01

    GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Spectroscopic Information)[1] is a computer-accessible spectroscopic database system, designed to facilitate accurate forward planetary radiative transfer calculations using a line-by-line and layer-by-layer approach. It was initiated in 1976. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer on board the METOP European satellite -http://earth-sciences.cnes.fr/IASI/)) through the GEISA/IASI database[2] derived from GEISA. Since the Metop (http://www.eumetsat.int) launch (October 19th 2006), GEISA/IASI is the reference spectroscopic database for the validation of the level-1 IASI data, using the 4A radiative transfer model[3] (4A/LMD http://ara.lmd.polytechnique.fr; 4A/OP co-developed by LMD and Noveltis with the support of CNES). Also, GEISA is involved in planetary research, i.e.: modelling of Titan's atmosphere, in the comparison with observations performed by Voyager: http://voyager.jpl.nasa.gov/, or by ground-based telescopes, and by the instruments on board the Cassini-Huygens mission: http://www.esa.int/SPECIALS/Cassini-Huygens/index.html. The updated 2008 edition of GEISA (GEISA-08), a system comprising three independent sub-databases devoted, respectively, to line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols, will be described. Spectroscopic parameters quality requirement will be discussed in the context of comparisons between observed or simulated Earth's and other planetary atmosphere spectra. GEISA is implemented on the CNES/CNRS Ether Products and Services Centre WEB site (http://ether.ipsl.jussieu.fr), where all archived spectroscopic data can be handled through general and user friendly associated management software facilities. More than 350 researchers are registered for on line use of GEISA. Refs: 1. Jacquinet-Husson N., N.A. Scott, A. Chédin,L. Crépeau, R. Armante, V. Capelle, J. Orphal, A. Coustenis, C. Boonne, N. Poulet-Crovisier, et al. THE GEISA SPECTROSCOPIC DATABASE: Current and future archive for Earth and planetary atmosphere studies. JQSRT, 109, 1043-1059, 2008 2. Jacquinet-Husson N., N.A. Scott, A. Chédin, K. Garceran, R. Armante, et al. The 2003 edition of the GEISA/IASI spectroscopic database. JQSRT, 95, 429-67, 2005. 3. Scott, N.A. and A. Chedin, 1981: A fast line-by-line method for atmospheric absorption computations: The Automatized Atmospheric Absorption Atlas. J. Appl. Meteor., 20,556-564.

  9. Application of digital image processing method for measuring maps graphical density on the example of city maps. (Polish Title: Zastosowanie metody cyfrowego przetwarzania obrazów do wyznaczania g?sto?ci graficznej opracowa? kartograficznych na przyk?adzie planów miast)

    NASA Astrophysics Data System (ADS)

    Cio?kosz-Styk, A.

    2013-12-01

    During the centuries the main problem on mapping was to obtain the sufficient and reliable source data; presently, an appropriate selection of the desired information from the deluge of available data is a problem. An availability of large amount of data induces to transfer the possibly rich information by means of map. It often results in overloading the cartographic documents, that is why they become less communicative and difficult to read. This situation is well illustrated by the example of city maps which are the most commonly used and thus the most frequently published cartographic products. Many user groups with different needs as well as preparation to read maps use these high volume publications. Therefore, the maps communication effectiveness problem is of particular importance. The city maps are the most complex cartographic presentations, because the presented areas are the places with the greatest concentration of different kinds of objects and forms of human activity arising from the civilization development. Conveying these specific features on the city maps leads to the problem of selecting the most relevant elements of content in terms of user's needs, since presenting all objects and their characteristics is impossible if the city map readability is to be kept. Although complexity has been the cartographers' object of interest for many years, because it exerts an impact on readability and effectiveness of cartographic documents, none of the measures used so far may be applied for automatic determination of complexity of such graphically complicated objects as city maps. Therefore a novel approach was needed for these applications. For that purpose digital image processing techniques have been proposed and successfully applied by the authors. The analysis of the spatial distribution of the objects' edges on the map surface, calculated using continuous wavelet transform, is the basis of the proposed measure. The method allows for comparison of complexity of city maps loaded by different type of graphical elements (point signatures, lines, text, etc.). Extended analyses of selected cartographic materials proved the usability of the method for quantitative estimation of city map complexity via formal index.

  10. 8.10 Signal Processing Examples of LS We'll briefly look at two examples from the book...

    E-print Network

    Fowler, Mark

    1 8.10 Signal Processing Examples of LS We'll briefly look at two examples from the book... Book highlight the flexibility of the LS viewpoint!!! Then (in separate note files) we'll look in detail at two emitter location examples not in the book #12;2 Ex. 8.11 Filter Design by Prony's LS Method The problem

  11. Learning from Examples with Quadratic Mutual Information

    E-print Network

    Slatton, Clint

    Learning from Examples with Quadratic Mutual Information Dongxin Xu, Jose C .Principe Computational criteria (entropy or mutual information) directly from a training set. l'he method is based on a Parzen the algorithm for entropy estimation to the impor- tiint case of mutual information. The mutual information

  12. Research and Development of Non-Spectroscopic MEMS-Based Sensor Arrays for Targeted Gas Detection

    SciTech Connect

    Loui, A; McCall, S K

    2011-10-24

    The ability to monitor the integrity of gas volumes is of interest to the stockpile surveillance community. Specifically, the leak detection of noble gases, at relevant concentration ranges and distinguished from other chemical species that may be simultaneously present, is particularly challenging. Aside from the laboratory-based method of gas chromatography-mass spectrometry (GC-MS), where samples may be collected by solid-phase microextraction (SPME) or cryofocusing, the other major approaches for gas-phase detection employ lasers typically operating in the mid-infrared wavelength region. While mass spectrometry can readily detect noble gases - the helium leak detector is an obvious example - laser-based methods such as infrared (IR) or Raman spectroscopy are completely insensitive to them as their monatomic nature precludes a non-zero dipole moment or changes in polarizability upon excitation. Therefore, noble gases can only be detected by one of two methods: (1) atomic emission spectroscopies which require the generation of plasmas through laser-induced breakdown, electrical arcing, or similar means; (2) non-spectroscopic methods which measure one or more physical properties (e.g., mass, thermal conductivity, density). In this report, we present our progress during Fiscal Year 2011 (FY11) in the research and development of a non-spectroscopic method for noble gas detection. During Fiscal Year 2010 (FY10), we demonstrated via proof-of-concept experiments that the combination of thermal conductivity detection (TCD) and coating-free damped resonance detection (CFDRD) using micro-electromechanical systems (MEMS) could provide selective sensing of these inert species. Since the MEMS-based TCD technology was directly adapted from a brassboard prototype commissioned by a previous chemical sensing project, FY11 efforts focused on advancing the state of the newer CFDRD method. This work, guided by observations previously reported in the open literature, has not only resulted in a substantially measureable increase in selectivity but has also revealed a potential method for mitigating or eliminating thermal drift that does not require a secondary reference sensor. The design of an apparatus to test this drift compensation scheme will be described. We will conclude this report with a discussion of planned efforts in Fiscal Year 2012 (FY12).

  13. The Hubble Spectroscopic Legacy Archive

    NASA Astrophysics Data System (ADS)

    Peeples, Molly S.; Tumlinson, Jason; Fox, Andrew; Aloisi, Alessandra; Ayres, Thomas R.; Danforth, Charles; Fleming, Scott W.; Jenkins, Edward B.; Jedrzejewski, Robert I.; Keeney, Brian A.; Oliveira, Cristina M.

    2016-01-01

    With no future space ultraviolet instruments currently planned, the data from the UV spectrographs aboard the Hubble Space Telescope have a legacy value beyond their initial science goals. The Hubble Spectroscopic Legacy Archive will provide to the community new science-grade combined spectra for all publicly available data obtained by the Cosmic Origins Spectrograph (COS) and the Space Telescope Imaging Spectrograph (STIS). These data will be packaged into "smart archives" according to target type and scientific themes to facilitate the construction of archival samples for common science uses. A new "quick look" capability will make the data easy for users to quickly access, assess the quality of, and download for archival science starting in Cycle 24, with the first generation of these products for the FUV modes of COS available online via MAST in early 2016.

  14. The Nuclear Spectroscopic Telescope Array

    NASA Astrophysics Data System (ADS)

    Harrison, Fiona; NuSTAR Team

    2010-01-01

    The Nuclear Spectroscopic Telescope Array is a Small Explorer (SMEX) mission scheduled for launch in August 2011. NuSTAR will be the first focusing high energy satellite sensitive in the hard X-ray band, and will probe the X-ray sky approximately two orders of magnitude more sensitively than currently achievable. NuSTAR will answer fundamental questions about the Universe: How are black holes distributed through the cosmos, and what is their contribution to the Cosmic X-ray Background? How were the heavy elements forged in the explosions of massive stars? What powers the relativistic jets in the most extreme active galaxies? This presentation will discuss the current status of NuSTAR and the baseline, 2-year science program.

  15. Integrating Mass Scale Spectroscopic Processing

    NASA Astrophysics Data System (ADS)

    Walton, N. A.; Irwin, M. J.; Koposov, S.; Lewis, J. R.; Gonzales-Solarez, E.

    2014-05-01

    This paper briefly presents the challenges in implementing the data driven pipelines which will support the delivery of science data products from three major new spectroscopic , namely the Gaia-ESO survey, the WEAVE multi-object spectrograph for the 4.2-m William Herschel Telescope, and the 4MOST multi-object spectrograph for the ESO VISTA telescope. We note the design solutions being implemented at the Cambridge Astronomical Survey Unit where an integrated approach in the delivery of a scalable data pipeline is being adopted. The design of the processing system is strongly science driven, which ensures that the analysis system delivers high quality data products to the science survey teams on the shortest possible time-scales, thereby allowing rapid scientific validation and exploitation of the data.

  16. Constructing Programs from Example Computations.

    ERIC Educational Resources Information Center

    Bierman, A. W.; Krishnaswamy, R.

    This paper describes the construction and implementation of an autoprogramming system. An autoprogrammer is an interactive computer programming system which automatically constructs computer programs from example computations executed by the user. The example calculations are done in a scratch pad fashion at a computer display, and the system…

  17. AN H-BAND SPECTROSCOPIC METALLICITY CALIBRATION FOR M DWARFS

    SciTech Connect

    Terrien, Ryan C.; Mahadevan, Suvrath; Bender, Chad F.; Deshpande, Rohit; Ramsey, Lawrence W.; Bochanski, John J.

    2012-03-10

    We present an empirical near-infrared (NIR) spectroscopic method for estimating M dwarf metallicities, based on features in the H band, as well as an implementation of a similar published method in the K band. We obtained R {approx} 2000 NIR spectra of a sample of M dwarfs using the NASA IRTF-SpeX spectrograph, including 22 M dwarf metallicity calibration targets that have FGK companions with known metallicities. The H-band and K-band calibrations provide equivalent fits to the metallicities of these binaries, with an accuracy of {+-}0.12 dex. We derive the first empirically calibrated spectroscopic metallicity estimate for the giant planet-hosting M dwarf GJ 317, confirming its supersolar metallicity. Combining this result with observations of eight other M dwarf planet hosts, we find that M dwarfs with giant planets are preferentially metal-rich compared to those that host less massive planets. Our H-band calibration relies on strongly metallicity-dependent features in the H band, which will be useful in compositional studies using mid- to high-resolution NIR M dwarf spectra, such as those produced by multiplexed surveys like SDSS-III APOGEE. These results will also be immediately useful for ongoing spectroscopic surveys of M dwarfs.

  18. Heartbeat Stars: Spectroscopic Orbital Solutions for Six Eccentric Binary Systems

    E-print Network

    Smullen, Rachel A

    2015-01-01

    We present multi-epoch spectroscopy of "heartbeat stars," eccentric binaries with dynamic tidal distortions and tidally induced pulsations originally discovered with the Kepler satellite. Optical spectra of six known heartbeat stars using the Wyoming Infrared Observatory 2.3 m telescope allow measurement of stellar effective temperatures and radial velocities from which we determine orbital parameters including the periods, eccentricities, approximate mass ratios, and component masses. These spectroscopic solutions confirm that the stars are members of eccentric binary systems with eccentricities e>0.34 and periods P=7-20 days, strengthening conclusions from prior works which utilized purely photometric methods. Heartbeat stars in this sample have A- or F-type primary components. Constraints on orbital inclinations indicate that four of the six systems have minimum mass ratios q=0.3-0.5, implying that most secondaries are probable M dwarfs or earlier. One system is an eclipsing, double-lined spectroscopic bin...

  19. New Spectroscopic Solution of the Eclipsing Binary HX Vel A

    NASA Astrophysics Data System (ADS)

    Sürgit, D.; Erdem, A.; Özkarde?, B.; Butland, R.; Budding, E.

    2015-07-01

    We present a preliminary analysis of new spectroscopic observations of the southern binary HX Vel A. High-resolution spectroscopic observations were made at the Mt. John University Observatory in 2014. Radial velocities for HX Vel A were determined from the Gaussian profile-fitting method. The Keplerian radial velocity model gives the close binary mass ratio as 0.57±0.06. The resulting orbital elements are a1sin i=0.0086 ±0.0003 au, a2sin i=0.0151 ±0.0003 au, M1 sin3i =0.887 ±0.046 M?, and M2 sin3i =0.504 ±0.032 M?.

  20. Benford Analysis: A useful paradigm for spectroscopic analysis

    E-print Network

    Bhole, Gaurav; Mahesh, T S

    2014-01-01

    Benford's law is a statistical inference to predict the frequency of significant digits in naturally occurring numerical databases. In such databases this law predicts a higher occurrence of the digit 1 in the most significant place and decreasing occurrences to other larger digits. Although counter-intuitive at first sight, Benford's law has seen applications in a wide variety of fields like physics, earth-science, biology, finance etc. In this work, we have explored the use of Benford's law for various spectroscopic applications. Although, we use NMR signals as our databases, the methods described here may also be extended to other spectroscopic techniques. In particular, with the help of Benford analysis, we demonstrate the detection of weak NMR signals and spectral corrections. We also explore a potential application of Benford analysis in the image-processing of MRI data.

  1. Spectroscopic characterization of III-V semiconductor nanomaterials

    NASA Astrophysics Data System (ADS)

    Crankshaw, Shanna Marie

    III-V semiconductor materials form a broad basis for optoelectronic applications, including the broad basis of the telecom industry as well as smaller markets for high-mobility transistors. In a somewhat analogous manner as the traditional silicon logic industry has so heavily depended upon process manufacturing development, optoelectronics often relies instead on materials innovations. This thesis focuses particularly on III-V semiconductor nanomaterials, detailed characterization of which is invaluable for translating the exhibited behavior into useful applications. Specifically, the original research described in these thesis chapters is an investigation of semiconductors at a fundamental materials level, because the nanostructures in which they appear crystallize in quite atypical forms for the given semiconductors. Rather than restricting the experimental approaches to any one particular technique, many different types of optical spectroscopies are developed and applied where relevant to elucidate the connection between the crystalline structure and exhibited properties. In the first chapters, for example, a wurtzite crystalline form of the prototypical zincblende III-V binary semiconductor, GaAs, is explored through polarization-dependent Raman spectroscopy and temperature-dependent photoluminescence, as well as second-harmonic generation (SHG). The altered symmetry properties of the wurtzite crystalline structure are particularly evident in the Raman and SHG polarization dependences, all within a bulk material realm. A rather different but deeply elegant aspect of crystalline symmetry in GaAs is explored in a separate study on zincblende GaAs samples quantum-confined in one direction, i.e. quantum well structures, whose quantization direction corresponds to the (110) direction. The (110) orientation modifies the low-temperature electron spin relaxation mechanisms available compared to the usual (001) samples, leading to altered spin coherence times explored through a novel spectroscopic technique first formulated for the rather different purpose of dispersion engineering for slow-light schemes. The frequency-resolved technique combined with the unusual (110) quantum wells in a furthermore atypical waveguide experimental geometry has revealed fascinating behavior of electron spin splitting which points to the possibility of optically orienting electron spins with linearly polarized light---an experimental result supporting a theoretical description of the phenomenon itself only a few years old. Lastly, to explore a space of further-restricted dimensionality, the final chapters describe InP semiconductor nanowires with dimensions small enough to be considered truly one-dimensional. Like the bulk GaAs of the first few chapters, the InP nanowires here crystallize in a wurtzite structure. In the InP nanowire case, though, the experimental techniques explored for characterization are temperature-dependent time-integrated photoluminescence at the single-wire level (including samples with InAsP insertions) and time-resolved photoluminescence at the ensemble level. The carrier dynamics revealed through these time-resolved studies are the first of their kind for wurtzite InP nanowires. The chapters are thus ordered as a progression from three (bulk), to two (quantum well), to one (nanowire), to zero dimensions (axially-structured nanowire), with the uniting theme the emphasis on connecting the semiconductor nanomaterials' crystallinity to its exhibited properties by relevant experimental spectroscopic techniques, whether these are standard methods or effectively invented for the case at hand.

  2. Improved spectroscopic parameters for transiting planet hosts

    E-print Network

    Winn, Joshua Nathan

    We report homogeneous spectroscopic determinations of the effective temperature, metallicity, and projected rotational velocity for the host stars of 56 transiting planets. Our analysis is based primarily on the stellar ...

  3. Monitoring spectroscopic binaries in anticipation of Gaia

    NASA Astrophysics Data System (ADS)

    Pourbaix, Dimitri; Halbwachs, Jean-Louis; Arenou, Frederic

    2015-08-01

    For several already known spectroscopic binaries, it is anticipated that Gaia will provide an exquisite astrometric orbit of the photocenter. In case of double-lined spectroscopic binaries, the orbital inclination supplied by Gaia will lead to the mass of both components.. For those masses to be useful, an accuracy of 2-3% is required. This can only be achieved if the spectroscopic orbit is very accurate too. A long term monitoring of good spectroscopic candidates in on going on Sophie at the Observatory of Haute Provence and on Hermes on the Mercator telescope in La Palma. For some of these systems, we have already derived a definitive SB2 orbital solution while, for others, the secondary remains unreachable. We present these new solutions in conjunction with the possible impact on the Hipparcos astrometric solution.

  4. Research Article Broadband Spectroscopic Thermoacoustic Characterization of

    E-print Network

    Witte, Russell S.

    Research Article Broadband Spectroscopic Thermoacoustic Characterization of Single-Walled Carbon Department of Electrical and Computer Engineering, University of Arizona, Tucson, AZ 85724, USA electromagnetic radiation in the optical and microwave regions. This study applies thermoacoustic (TA) imaging

  5. Spectroscopic charge pumping investigation of the amphoteric nature of Si/SiO2 interface states

    NASA Astrophysics Data System (ADS)

    Ryan, J. T.; Yu, L. C.; Han, J. H.; Kopanski, J. J.; Cheung, K. P.; Zhang, F.; Wang, C.; Campbell, J. P.; Suehle, J. S.

    2011-06-01

    The amphoteric nature of Si/SiO2 interface states in submicron sized metal-oxide-silicon-field-effect-transistors is observed using an enhanced spectroscopic charge pumping method. The method's simplicity and high sensitivity makes it a powerful tool for interrogating the true nature of electrically measured interface states in samples which exhibit extremely low defect densities. The spectroscopic results obtained clearly illustrate a signature "double peak" density of states consistent with amphoteric Pb center data obtained from electron spin resonance measurements. Since the method is a hybrid of the commonly used charge pumping methodology, it should find widespread use in electronic device characterization.

  6. Spectroscopic characterization of visbreaking tars

    SciTech Connect

    Scotti, R.; Clericuzio, M.; Pirovano, C.

    1995-12-31

    Visbreaking (VB) is a thermal cracking process, widely used in the refineries of Western Europe to obtain distillates (gasoil, naphtha) from a petroleum residue (feedstock). The visbroken residue (tar) is used to produce fuel oil, after addition of the appropriate amounts of cutter-stock. Even if the highest conversion of feedstock would be desirable, the severity of the VB process is limited by the stability of the resulting VB tars. The stability index (SI) here employed is: SI = I + V{sub cet}, where V{sub cet} is the maximum amount of n-cetane, expressed as ml of cetane for g of sample, that can be added before the flocculation of asphaltenes starts. VB tars having SI<1.1 are considered to be unstable and cannot be used in the preparation of fuel oils with the appropriate specifications. Several papers can be found in the literature dealing with the molecular changes occuring during the VB process. The present paper is aimed at verifying the amount of information that can be extracted from optical spectroscopies and, in particular, the possibility of directly monitoring the physico-chemical modifications caused by VB process. To this purpose a series of VB tars, produced from a single feedstock at different severities, were investigated by a number of spectroscopic techniques, viz.: NIR; UV-Vis; Fluorescence; {sup 1}H and {sup 13}C NUR, EPR.

  7. Vibrational spectroscopic characterization of fluoroquinolones

    NASA Astrophysics Data System (ADS)

    Neugebauer, U.; Szeghalmi, A.; Schmitt, M.; Kiefer, W.; Popp, J.; Holzgrabe, U.

    2005-05-01

    Quinolones are important gyrase inhibitors. Even though they are used as active agents in many antibiotics, the detailed mechanism of action on a molecular level is so far not known. It is of greatest interest to shed light on this drug-target interaction to provide useful information in the fight against growing resistances and obtain new insights for the development of new powerful drugs. To reach this goal, on a first step it is essential to understand the structural characteristics of the drugs and the effects that are caused by the environment in detail. In this work we report on Raman spectroscopical investigations of a variety of gyrase inhibitors (nalidixic acid, oxolinic acid, cinoxacin, flumequine, norfloxacin, ciprofloxacin, lomefloxacin, ofloxacin, enoxacin, sarafloxacin and moxifloxacin) by means of micro-Raman spectroscopy excited with various excitation wavelengths, both in the off-resonance region (532, 633, 830 and 1064 nm) and in the resonance region (resonance Raman spectroscopy at 244, 257 and 275 nm). Furthermore DFT calculations were performed to assign the vibrational modes, as well as for an identification of intramolecular hydrogen bonding motifs. The effect of small changes in the drug environment was studied by adding successively small amounts of water until physiological low concentrations of the drugs in aqueous solution were obtained. At these low concentrations resonance Raman spectroscopy proved to be a useful and sensitive technique. Supplementary information was obtained from IR and UV/vis spectroscopy.

  8. Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods.

    PubMed

    Isac Paulraj, E; Muthu, S

    2013-05-01

    This work presents the characterization of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (abbreviated as HEHMPT) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The FT-IR spectrum (4000-400 cm(-1)) and FT-Raman spectrum (4000-100 cm(-1)) in solid phase was recorded for HEHMPT. The UV-Vis absorption spectrum of the HEHMPT that dissolved in water was recorded in the range of 100-400 nm. The structural and spectroscopic data of the molecule were obtained from B3LYP and M06-2X with 6-31G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stable geometry of the compound has been determined from the potential energy surface scan. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The electronic properties like UV spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges is also calculated. PMID:23454843

  9. IMPROVED SPECTROSCOPIC PARAMETERS FOR TRANSITING PLANET HOSTS

    SciTech Connect

    Torres, Guillermo; Holman, Matthew J.; Carter, Joshua A.; Fischer, Debra A.; Sozzetti, Alessandro; Buchhave, Lars A.; Winn, Joshua N.

    2012-10-01

    We report homogeneous spectroscopic determinations of the effective temperature, metallicity, and projected rotational velocity for the host stars of 56 transiting planets. Our analysis is based primarily on the stellar parameter classification (SPC) technique. We investigate systematic errors by examining subsets of the data with two other methods that have often been used in previous studies (Spectroscopy Made Easy (SME) and MOOG). The SPC and SME results, both based on comparisons between synthetic spectra and actual spectra, show strong correlations between T{sub eff}, [Fe/H], and log g when solving for all three quantities simultaneously. In contrast the MOOG results, based on a more traditional curve-of-growth approach, show no such correlations. To combat the correlations and improve the accuracy of the temperatures and metallicities, we repeat the SPC analysis with a constraint on log g based on the mean stellar density that can be derived from the analysis of the transit light curves. Previous studies that have not taken advantage of this constraint have been subject to systematic errors in the stellar masses and radii of up to 20% and 10%, respectively, which can be larger than other observational uncertainties, and which also cause systematic errors in the planetary mass and radius.

  10. Handbook of Basic Atomic Spectroscopic Data

    National Institute of Standards and Technology Data Gateway

    SRD 108 Handbook of Basic Atomic Spectroscopic Data (Web, free access)   This handbook provides a selection of the most important and frequently used atomic spectroscopic data. The compilation includes data for the neutral and singly-ionized atoms of all elements hydrogen through einsteinium (Z = 1-99). The wavelengths, intensities, and spectrum assignments are given for each element, and the data for the approximately 12,000 lines of all elements are also collected into a single table.

  11. Evaluation of Her2 status using photoacoustic spectroscopic CT techniques

    NASA Astrophysics Data System (ADS)

    Shaffer, Michael; Kruger, Robert; Reinecke, Daniel; Chin-Sinex, Helen; Mendonca, Marc; Stantz, Keith M.

    2010-02-01

    Purpose: The purpose of this study is to determine the feasibility of using photacoustic CT spectroscopy(PCT-s) to track a near infrared dye conjugated with trastuzumab in vivo. Materials and Methods: An animal model was developed which contained both high and low Her2 expression tumor xenografts on the same mouse. The tumors were imaged at multiple wavelengths (680- 950nm) in the PCT scanner one day prior to injection of the near infrared conjugated probe. Baseline optical imaging data was acquired and the probe was then injected via the tail vein. Fluorescence data was acquired over the next week, PCT spectroscopic data was also acquired during this timeframe. The mice were sacrificed and tumors were extirpated and sent to pathology for IHC staining to verify Her2 expression levels. The optical fluorescence images were analyzed to determine probe uptake dynamics. Reconstructed PCT spectroscopic data was analyzed using IDL routines to deconvolve the probe signal from endogenous background signals, and to determine oxygen saturation. Results: The location of the NIR conjugate was able to be identified within the tumor utilizing IDL fitting routines, in addition oxygen saturation, and hemoglobin concentrations were discernible from the spectroscopic data. Conclusion: Photacoustic spectroscopy allows for the determination of in vivo tumor drug delivery at greater depths than can be determined from optical imaging techniques.

  12. Spectroscopic features of cytochrome P450 reaction intermediates

    PubMed Central

    Luthra, Abhinav; Denisov, Ilia G.; Sligar, Stephen G.

    2010-01-01

    Preface Cytochromes P450 constitute a broad class of heme monooxygenase enzymes with more than 11,500 isozymes which have been identified in organisms from all biological kingdoms [1]. These enzymes are responsible for catalyzing dozens chemical oxidative transformations such as hydroxylation, epoxidation, N-demethylation, etc., with very broad range of substrates [2-3]. Historically these enzymes received their name from ‘pigment 450’ due to the unusual position of the Soret band in UV-Vis absorption spectra of the reduced CO-saturated state [4-5]. Despite detailed biochemical characterization of many isozymes, as well as later discoveries of other ‘P450-like heme enzymes’ such as nitric oxide synthase and chloroperoxidase, the phenomenological term ‘cytochrome P450’ is still commonly used as indicating an essential spectroscopic feature of the functionally active protein which is now known to be due to the presence of a thiolate ligand to the heme iron [6]. Heme proteins with an imidazole ligand such as myoglobin and hemoglobin as well as an inactive form of P450 are characterized by Soret maxima at 420 nm [7]. This historical perspective highlights the importance of spectroscopic methods for biochemical studies in general, and especially for heme enzymes, where the presence of the heme iron and porphyrin macrocycle provides rich variety of specific spectroscopic markers available for monitoring chemical transformations and transitions between active intermediates of catalytic cycle. PMID:21167809

  13. A Raman spectroscopic approach for the cultivation-free identification of microbes

    NASA Astrophysics Data System (ADS)

    Rösch, Petra; Stöckel, Stephan; Meisel, Susann; Münchberg, Ute; Kloß, Sandra; Kusic, Dragana; Schumacher, Wilm; Popp, Jürgen

    2011-12-01

    In the last years the identification of microorganisms by means of different IR and Raman spectroscopic techniques has become quite popular. Most of the studies however apply the various vibrational spectroscopic methods to bulk samples which require at least a short cultivation time of several hours. Nevertheless, bulk identification methods achieve high classification rates which enable even the discrimination between closely related strains or the distinction between resistance capabilities. However, applying micro-Raman spectroscopy with visible excitation wavelengths enables for the detection of single microorganisms. Especially for time critical process like the fast diagnosis of severe diseases or the identification of bacterial contamination on food samples or pharmaceuticals, a cultivation-free identification of bacteria is required. In doing so, we established different isolation techniques in combination with Raman spectroscopic identification. Isolating bacteria from different matrixes always has an impact on the Raman spectroscopic identification capability. Therefore, these isolation techniques have to be specially designed to fulfill the spectroscopic requirements. In total the method should enable the identification of pathogens within the first 3 hours.

  14. Calculation of multicomponent chemical equilibria in gas-solid- liquid systems: calculation methods, thermochemical data, and applications to studies of high-temperature volcanic gases with examples from Mount St. Helens

    USGS Publications Warehouse

    Symonds, R.B.; Reed, M.H.

    1993-01-01

    This paper documents the numerical formulations, thermochemical data base, and possible applications of computer programs, SOLVGAS and GASWORKS, for calculating multicomponent chemical equilibria in gas-solid-liquid systems. SOLVGAS and GASWORKS compute simultaneous equilibria by solving simultaneously a set of mass balance and mass action equations written for all gas species and for all gas-solid or gas-liquid equilibria. Examples of gas-evaporation-from-magma and precipitation-with-cooling calculations for volcanic gases collected from Mount St. Helens are shown. -from Authors

  15. The ab initio potential energy surface and spectroscopic constants of HOCl

    NASA Astrophysics Data System (ADS)

    Koput, Jacek; Peterson, Kirk A.

    1998-02-01

    The potential energy surface of hypochlorous acid, HOCl, has been determined from large-scale ab initio calculations using the coupled-cluster method CCSD(T), with basis sets of quadruple- and quintuple-zeta quality. The effect of core-electron correlation on the calculated structural parameters has been investigated. The vibrational-rotational energy levels of the three isotopic species of HOCl have then been calculated using the variational method and have been further characterized by the spectroscopic constants determined using the perturbational approach. The spectroscopic constants determined, are found to be in excellent agreement with experimental data.

  16. Application of optical spectroscopic techniques for disease diagnosis

    NASA Astrophysics Data System (ADS)

    Saha, Anushree

    Optical spectroscopy, a truly non-invasive tool for remote diagnostics, is capable of providing valuable information on the structure and function of molecules. However, most spectroscopic techniques suffer from drawbacks, which limit their application. As a part of my dissertation work, I have developed theoretical and experimental methods to address the above mentioned issues. I have successfully applied these methods for monitoring the physical, chemical and biochemical parameters of biomolecules involved in some specific life threatening diseases like lead poisoning and age-related macular degeneration (AMD). I presented optical studies of melanosomes, which are one of the vital organelles in the human eye, also known to be responsible for a disease called age-related macular degeneration (AMD), a condition of advanced degeneration which causes progressive blindness. I used Raman spectroscopy, to first chemically identify the composition of melanosome, and then monitor the changes in its functional and chemical behavior due to long term exposure to visible light. The above study, apart from explaining the role of melanosomes in AMD, also sets the threshold power for lasers used in surgeries and other clinical applications. In the second part of my dissertation, a battery of spectroscopic techniques was successfully applied to explore the different binding sites of lead ions with the most abundant carrier protein molecule in our circulatory system, human serum albumin. I applied optical spectroscopic tools for ultrasensitive detection of heavy metal ions in solution which can also be used for lead detection at a very early stage of lead poisoning. Apart from this, I used Raman microspectroscopy to study the chemical alteration occurring inside a prostate cancer cell as a result of a treatment with a low concentrated aqueous extract of a prospective drug, Nerium Oleander. The experimental methods used in this study has tremendous potential for clinical application and will gain widespread acceptance within next few years from bench to bedside as an inexpensive and non-invasive tool compared to the other technologies.

  17. NIR spectroscopic method for the in-line moisture assessment during drying in a six-segmented fluid bed dryer of a continuous tablet production line: Validation of quantifying abilities and uncertainty assessment.

    PubMed

    Fonteyne, Margot; Arruabarrena, Julen; de Beer, Jacques; Hellings, Mario; Van Den Kerkhof, Tom; Burggraeve, Anneleen; Vervaet, Chris; Remon, Jean Paul; De Beer, Thomas

    2014-11-01

    This study focuses on the thorough validation of an in-line NIR based moisture quantification method in the six-segmented fluid bed dryer of a continuous from-powder-to-tablet manufacturing line (ConsiGma™ 25, GEA Pharma Systems nv, Wommelgem, Belgium). The moisture assessment ability of an FT-NIR spectrometer (Matrix™-F Duplex, Bruker Optics Ltd, UK) equipped with a fiber-optic Lighthouse Probe™ (LHP, GEA Pharma Systems nv, Wommelgem, Belgium) was investigated. Although NIR spectroscopy is a widely used technique for in-process moisture determination, a minority of NIR spectroscopy methods is thoroughly validated. A moisture quantification PLS model was developed. Twenty calibration experiments were conducted, during which spectra were collected at-line and then regressed versus the corresponding residual moisture values obtained via Karl Fischer measurements. The developed NIR moisture quantification model was then validated by calculating the accuracy profiles on the basis of the analysis results of independent in-line validation experiments. Furthermore, as the aim of the NIR method is to replace the destructive, time-consuming Karl Fischer titration, it was statistically demonstrated that the new NIR method performs at least as good as the Karl Fischer reference method. PMID:25124155

  18. Examples Class 2 Calcium Chloride

    E-print Network

    Cambridge, University of

    Examples Class 2 Calcium Chloride The orthorhombic unit cell of CaCl2 has a = 0.624 nm, b = 0 of this structure on (001). Figure 1: The structure projection for cal- cium chloride 1. What is the Bravais lattice

  19. Statistics by Example, Detecting Patterns.

    ERIC Educational Resources Information Center

    Mosteller, Frederick; And Others

    This booklet is part of a series of four pamphlets, each intended to stand alone, which provide problems in probability and statistics at the secondary school level. Twelve different real-life examples (written by professional statisticians and experienced teachers) have been collected in this booklet to illustrate the ideas of mean, variation,…

  20. Ideals into Reality: Some Examples.

    ERIC Educational Resources Information Center

    Capuzzi, Dave; And Others

    Examples of innovations in college and adult reading reading programs in five states are described. At Maricopa Technical College (Arizona) adult students have access to a special reading program emphasizing the language experience approach, capitalizing on students' life experiences and oral language facility. Otero Junior College (Colorado)…

  1. Astrochemistry Examples in the Classroom

    ERIC Educational Resources Information Center

    Hudson, Reggie L.

    2006-01-01

    Astronomy and astronomy-related topics have sufficient appeal and depth that they can be used to motivate students, illustrate important chemical concepts, and demonstrate that chemistry and chemists are concerned with all parts of nature. In this article some recent developments in astrochemistry are suggested as examples for the teaching of…

  2. Example Procedures for Developing Acceptance-Range Criteria for BESTEST-EX

    SciTech Connect

    Judkoff, Ron; Polly, Ben; Bianchi, Marcus; Neymark, Joel

    2010-08-01

    This document provides an example procedure for establishing acceptance-range criteria to assess results from software undergoing BESTEST-EX. This example method for BESTEST-EX is a modified version of the method described in HERS BESTEST.

  3. Spectroscopic Feedback for High Density Data Storage and Micromachining

    DOEpatents

    Carr, Christopher W. (Livermore, CA); Demos, Stavros (Livermore, CA); Feit, Michael D. (Livermore, CA); Rubenchik, Alexander M. (Livermore, CA)

    2008-09-16

    Optical breakdown by predetermined laser pulses in transparent dielectrics produces an ionized region of dense plasma confined within the bulk of the material. Such an ionized region is responsible for broadband radiation that accompanies a desired breakdown process. Spectroscopic monitoring of the accompanying light in real-time is utilized to ascertain the morphology of the radiated interaction volume. Such a method and apparatus as presented herein, provides commercial realization of rapid prototyping of optoelectronic devices, optical three-dimensional data storage devices, and waveguide writing.

  4. The period distribution of eclipsing and spectroscopic binary systems. II

    NASA Astrophysics Data System (ADS)

    Antonello, E.; Farinella, P.; Guerrero, G.; Mantegazza, L.; Paolicchi, P.

    1980-10-01

    A statistical analysis of the period distribution for eclipsing and spectroscopic binary systems, based on the spectral types of the components, shows several common features between the two independent samples. The similarity is increased if the geometrical selection effect on the eclipsing binary sample is eliminated by means of the method described in previous papers. The period distribution becomes broader (and probably nonunimodal) for advanced spectral types. Analysis of the mean separation of systems as a function of the spectral type was also performed.

  5. Longitudinal Data Analysis Examples with Random Coefficient Models.

    ERIC Educational Resources Information Center

    Rogosa, David; Saner, Hilary

    1995-01-01

    Longitudinal panel data examples are used to illustrate estimation methods for individual growth curve models. These examples demonstrate issues and concerns in the application of hierarchical modeling estimation, specifically the hierarchical linear models of A. S. Bryk and S. W. Raudenbush. (SLD)

  6. Toward an Instructionally Oriented Theory of Example-Based Learning

    ERIC Educational Resources Information Center

    Renkl, Alexander

    2014-01-01

    Learning from examples is a very effective means of initial cognitive skill acquisition. There is an enormous body of research on the specifics of this learning method. This article presents an instructionally oriented theory of example-based learning that integrates theoretical assumptions and findings from three research areas: learning from…

  7. NASTRAN: User experience with four example problems

    NASA Technical Reports Server (NTRS)

    Rivello, R. M.

    1972-01-01

    Four different structural problems are solved to gain familiarity with the NASTRAN computer program. The problems are: (1) a simply-supported beam subjected to lateral loads, (2) a rotating filamentary composite bar under the action of centrifugal forces, (3) a missile body with aerodynamic, gravitational, and inertial forces, and (4) a square simply-supported plate with in-plane temperature changes capable of buckling the plate. Input and output data are given for each problem. The results are compared with those obtained by other methods. However, except for the examples employing beam elements in which the agreement is excellent, the element breakup chosen for convenience in obtaining program familiarity is too coarse to draw conclusions regarding the program accuracy. The example problems disclosed errors in the plotting and thermal-buckling routines of the program.

  8. The Obstacles for the Teaching of 8th Grade TR History of Revolution and Kemalism Course According to the Constructivist Approach (An Example of Exploratory Sequential Mixed Method Design)

    ERIC Educational Resources Information Center

    Karademir, Yavuz; Demir, Selcuk Besir

    2015-01-01

    The aim of this study is to ascertain the problems social studies teachers face in the teaching of topics covered in 8th grade TRHRK Course. The study was conducted in line with explanatory sequential mixed method design, which is one of the mixed research method, was used. The study involves three phases. In the first step, exploratory process…

  9. Optical Spectroscopic Monitoring of Parachute Yarn Aging

    SciTech Connect

    Tallant, D.R.; Garcia, M.J.; Simpson, R.L.; Behr, V.L.; Whinery, L.D.; Peng, L.W.

    1999-04-01

    Optical spectroscopic techniques were evaluated as nondestructive monitors of the aging of parachutes in nuclear weapons. We analyzed thermally aged samples of nylon and Kevlar webbing by photoluminescence spectroscopy and reflection spectroscopy. Infrared analysis was also performed to help understand the degradation mechanisms of the polymer materials in the webbing. The photoluminescence and reflection spectra were analyzed by chemometric data treatment techniques to see if aged-induced changes in the spectra correlated to changes in measured tensile strength. A correlation was found between the shapes of the photoluminescent bands and the measured tensile strengths. Photoluminescent spectra can be used to predict the tensile strengths of nylon and Kevlar webbing with sufficient accuracy to categorize the webbing sample as above rated tensile strength, marginal or below rated tensile strength. The instrumentation required to perform the optical spectroscopic measurement can be made rugged, compact and portable. Thus, optical spectroscopic techniques offer a means for nondestructive field monitoring of parachutes in the enduring stockpile/

  10. Rapid identification of single microbes by various Raman spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Rösch, Petra; Harz, Michaela; Schmitt, Michael; Peschke, Klaus-Dieter; Ronneberger, Olaf; Burkhardt, Hans; Motzkus, Hans-Walter; Lankers, Markus; Hofer, Stefan; Thiele, Hans; Popp, Jürgen

    2006-02-01

    A fast and unambiguous identification of microorganisms is necessary not only for medical purposes but also in technical processes such as the production of pharmaceuticals. Conventional microbiological identification methods are based on the morphology and the ability of microbes to grow under different conditions on various cultivation media depending on their biochemical properties. These methods require pure cultures which need cultivation of at least 6 h but normally much longer. Recently also additional methods to identify bacteria are established e.g. mass spectroscopy, polymerase chain reaction (PCR), flow cytometry or fluorescence spectroscopy. Alternative approaches for the identification of microorganisms are vibrational spectroscopic techniques. With Raman spectroscopy a spectroscopic fingerprint of the microorganisms can be achieved. Using UV-resonance Raman spectroscopy (UVRR) macromolecules like DNA/RNA and proteins are resonantly enhanced. With an excitation wavelength of e.g. 244 nm it is possible to determine the ratio of guanine/cytosine to all DNA bases which allows a genotypic identification of microorganisms. The application of UVRR requires a large amount of microorganisms (> 10 6 cells) e.g. at least a micro colony. For the analysis of single cells micro-Raman spectroscopy with an excitation wavelength of 532 nm can be used. Here, the obtained information is from all type of molecules inside the cells which lead to a chemotaxonomic identification. In this contribution we show how wavelength dependent Raman spectroscopy yields significant molecular information applicable for the identification of microorganisms on a single cell level.

  11. Algebraic methods in vibrational spectroscopy

    SciTech Connect

    Lemus, Renato

    2011-03-21

    These lectures review some advances in the algebraic description of molecules from two point of views: structure and dynamics. We start by presenting the basic ideas involved in the traditional description of molecular structure in configuration space, where the Born-Oppenheimer and rotor-rigid approximations are assumed to be valid. We then focus on the vibrational degrees of freedom in order to introduce the traditional algebraic realization in terms of bosonic operators of harmonic oscillators. This analysis allows the algebraic methods based on dynamical unitary groups to be introduced as a anharmonization procedure where the local bosonic operators are translated into operators satisfying the su(2) commutation relations. Some examples of the vibrational spec-troscopic description are presented. Concerned with the dynamical point of view an algebraic model to describe collinear collisions in the semiclassical approximation is presented.

  12. Examples of to supersymmetry breaking

    NASA Astrophysics Data System (ADS)

    Hansen, Tobias; Louis, Jan

    2013-11-01

    In this paper we consider gauged supergravities which arise in the low-energy limit of type II string theories and study examples which exhibit spontaneous partial supersymmetry breaking. For the quantum STU model we derive the scalar field space and the scalar potential of the supersymmetric low-energy effective action. We also study the properties of the Minkowskian supersymmetric ground states for a broader class of supergravities including the quantum STU model.

  13. Elementary examples of adiabatic invariance

    NASA Astrophysics Data System (ADS)

    Crawford, Frank S.

    1990-04-01

    Simple classical one-dimensional systems subject to adiabatic (gradual) perturbations are examined. The first examples are well known: the adiabatic invariance of the product E? of energy E and period ? for the simple pendulum and for the simple harmonic oscillator. Next, the adiabatic invariants of the vertical bouncer are found—a ball bouncing elastically from the floor of a rising elevator having slowly varying velocity and acceleration. These examples lead to consideration of adiabatic invariance for one-dimensional systems with potentials of the form V=axn, with a=a(t) slowly varying in time. Then, the horizontal bouncer is considered—a mass sliding on a smooth floor, bouncing back and forth between two impenetrable walls, one of which is slowly moving. This example is generalized to a particle in a bound state of a general potential with one slowly moving ``turning point.'' Finally, circular motion of a charged particle in a magnetic field slowly varying in time under three different configurations is considered: (a) a free particle in a uniform field; (b) a free particle in a nonuniform ``betatron'' field; and (c) a particle constrained to a circular orbit in a uniform field.

  14. A new insight into the observation of spectroscopic strength reduction in atomic nuclei: implication for the physical meaning of spectroscopic factors

    E-print Network

    N. K. Timofeyuk

    2009-11-26

    Experimental studies of one nucleon knockout from magic nuclei suggest that their nucleon orbits are not fully occupied. This conflicts a commonly accepted view of the shell closure associated with such nuclei. The conflict can be reconciled if the overlap between initial and final nuclear states in a knockout reaction are calculated by a non-standard method. The method employs an inhomogeneous equation based on correlation-dependent effective nucleon-nucleon (NN) interactions and allows the simplest wave functions, in which all nucleons occupy only the lowest nuclear orbits, to be used. The method also reproduces the recently established relation between reduction of spectroscopic strength, observed in knockout reactions on other nuclei, and nucleon binding energies. The implication of the inhomogeneous equation method for the physical meaning of spectroscopic factors is discussed.

  15. Generic Example Proving Criteria for All

    ERIC Educational Resources Information Center

    Yopp, David; Ely, Rob; Johnson­-Leung, Jennifer

    2015-01-01

    We review literature that discusses generic example proving and highlight ambiguities that pervade our research community's discourse about generic example arguments. We distinguish between pedagogical advice for choosing good examples that can serve as generic examples when teaching and advice for developing generic example arguments. We provide…

  16. Updating Probabilities: A Complex Agent Based Example

    E-print Network

    Giffin, Adom

    2008-01-01

    It has been shown that one can accommodate data (Bayes) and constraints (MaxEnt) in one method, the method of Maximum (relative) Entropy (ME) (Giffin 2007). In this paper we show a complex agent based example of inference with two different forms of information; moments and data. In this example, several agents each receive partial information about a system in the form of data. In addition, each agent agrees or is informed that there are certain global constraints on the system that are always true. The agents are then asked to make inferences about the entire system. The system becomes more complex as we add agents and allow them to share information. This system can have a geometrical form, such as a crystal structure. The shape may dictate how the agents are able to share information, such as sharing with nearest neighbors. This method can be used to model many systems where the agents or cells have local or partial information but must adhere to some global rules. This could also illustrate how the agent...

  17. Adaptive alternating minimization for fitting magnetic resonance spectroscopic imaging

    E-print Network

    Adaptive alternating minimization for fitting magnetic resonance spectroscopic imaging signals the problem of modeling Magnetic Resonance Spectroscopic Imaging (MRSI) signals, in the aim of estimating than independently fitting each signal in the grid. 1 Introduction Magnetic Resonance (MR) is widely

  18. Denoising MR Spectroscopic Imaging Data With Low-Rank Approximations

    PubMed Central

    Peng, Xi; Do, Minh N.; Liang, Zhi-Pei

    2013-01-01

    This paper addresses the denoising problem associated with magnetic resonance spectroscopic imaging (MRSI), where signal-to-noise ratio (SNR) has been a critical problem. A new scheme is proposed, which exploits two low-rank structures that exist in MRSI data, one due to partial separability and the other due to linear predictability. Denoising is performed by arranging the measured data in in appropriate matrix forms (i.e., Casorati and Hankel) and applying low-rank approximations by singular value decomposition (SVD). The proposed method has been validated using simulated and experimental data, producing encouraging results. Specifically, the method can effectively denoise MRSI data in a wide range of SNR values while preserving spatial-spectral features. The method could prove useful for denoising MRSI data and other spatial-spectral and spatial-temporal imaging data as well. PMID:23070291

  19. Examples of conditional SIC-POVMs

    NASA Astrophysics Data System (ADS)

    Ohno, Hiromichi; Petz, Dénes

    2015-10-01

    The state of a quantum system is a density matrix with several parameters. The concern herein is how to recover the parameters. Several possibilities exist for the optimal recovery method, and we consider some special cases. We assume that a few parameters are known and that the others are to be recovered. The optimal positive-operator-valued measure (POVM) for recovering unknown parameters with an additional condition is called a conditional symmetric informationally complete POVM (SIC-POVM). In this paper, we study the existence or nonexistence of conditional SIC-POVMs. We provide a necessary condition for existence and some examples.

  20. Truly random number generation: an example

    NASA Astrophysics Data System (ADS)

    Frauchiger, Daniela; Renner, Renato

    2013-10-01

    Randomness is crucial for a variety of applications, ranging from gambling to computer simulations, and from cryptography to statistics. However, many of the currently used methods for generating randomness do not meet the criteria that are necessary for these applications to work properly and safely. A common problem is that a sequence of numbers may look random but nevertheless not be truly random. In fact, the sequence may pass all standard statistical tests and yet be perfectly predictable. This renders it useless for many applications. For example, in cryptography, the predictability of a "andomly" chosen password is obviously undesirable. Here, we review a recently developed approach to generating true | and hence unpredictable | randomness.

  1. 26 CFR 20.2013-6 - Examples.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...1954 Credits Against Tax § 20.2013-6 Examples. The application of §§ 20.2013-1 to 20.2013-5 may be further illustrated by the...examples: Example (1). (a) A died December 1, 1953, leaving a gross...

  2. Info Theories Examples Codes Optics Beamline

    E-print Network

    Botti, Silvana

    Info Theories Examples Codes Optics Beamline Francesco Sottile ´Ecole Polytechnique, Palaiseau - France European Theoretical Spectroscopy Facility (ETSF) 22 October 2010 #12;Info Theories Examples Codes Outline Information about the Beamline Underlying theory and approximations Examples Codes #12;Info

  3. Overview and Introduction Example 1: social stratification

    E-print Network

    Hennig, Christian

    Example 3: methadone patients Discussion Flexible parametric bootstrap for testing homogeneity against distribution ranges Example 3: methadone patients Discussion Overview The idea Example 1: social: methadone patients (Markov chain, visual testing) Discussion Christian Hennig Flexible parametric bootstrap

  4. QUANTITATIVE SPECTROSCOPIC DETERMINATION OF HEMOGLOBIN CONCENTRATION AND

    E-print Network

    Fantini, Sergio

    QUANTITATIVE SPECTROSCOPIC DETERMINATION OF HEMOGLOBIN CONCENTRATION AND SATURATION IN A TURBID to the quantitative determination of hemoglobin concentration and saturation by near-infrared spectroscopy in turbid in the near-infrared, and the hemoglobin concentration was about 23 M. It was possible to reversibly saturate

  5. Spectroscopic investigation of metal-RNA interactions 

    E-print Network

    Vogt, Matthew John

    2005-02-17

    Metal-RNA interactions are important to neutralize the negative charge and aid in correctly folding the RNA. Spectroscopically active metal ions, especially Mn2+, have been used to probe the type of interaction the metal has with RNA. In previous...

  6. Spectroscopic binaries - 14th complementary catalog

    NASA Astrophysics Data System (ADS)

    Pedoussaut, A.; Ginestet, N.; Carquillat, J. M.

    1984-12-01

    Orbital-element data for 380 spectroscopic binaries are compiled and annotated in tables. The catalog represents a continuation of the 13th catalog (Pedoussaut and Nadal, 1977) and uses the same general format. The techniques used in making the magnitudes and spectral types homogeneous are indicated.

  7. Spectroscopic Classification of ASASSN-15jm

    NASA Astrophysics Data System (ADS)

    Piascik, A. S.; Steele, I. A.

    2015-05-01

    We conducted two spectroscopic observations of transient ASASSN-15jm at 2015-05-21T:00:45:16 and 2015-05-22T00:33:10 UT. This transient was identified by the All Sky Automated Survey for SuperNovae (ASAS-SN) in ATel #7536 in host galaxy 2MASX J17210913+2534558.

  8. Spectroscopic observation of the rotational Doppler effect

    E-print Network

    S. Barreiro; J. W. R. Tabosa; H. Failache; A. Lezama

    2006-07-26

    We report on the first spectroscopic observation of the rotational Doppler shift associated with light beams carrying orbital angular momentum. The effect is evidenced as the broadening of a Hanle/EIT coherence resonance on Rb vapor when the two incident Laguerre-Gaussian laser beams have opposite topological charges. The observations closely agree with theoretical predictions.

  9. EPSILON AURIGAE: AN IMPROVED SPECTROSCOPIC ORBITAL SOLUTION

    E-print Network

    Stefanik, Robert P.

    A rare eclipse of the mysterious object ? Aurigae will occur in 2009-2011. We report an updated single-lined spectroscopic solution for the orbit of the primary star based on 20 years of monitoring at the CfA, combined ...

  10. Spectroscopic mode identification in gamma Doradus stars

    NASA Astrophysics Data System (ADS)

    Rylvia Pollard, Karen

    2015-08-01

    The MUSICIAN programme at the University of Canterbury has been successfully identifying frequencies and pulsation modes in many gamma Doradus stars using hundreds of precise, high resolution spectroscopic observations. This paper describes some of these frequency and mode identifications and the emerging patterns of the programme.

  11. Spectroscopic study in Z-pinch discharge

    SciTech Connect

    Garamoon, A.A.; Saudy, A.H.; Shark, W.

    1995-12-31

    The temporal variation of the emitted line intensity has been investigated, and thus an important information about the dynamic ionization stages in the Z-pinch discharge has been studied. Also the electron temperature Te, has been deduced by using a spectroscopic technique.

  12. ISO SPECTROSCOPIC OBSERVATIONS OF SHORTPERIOD COMETS \\Lambda

    E-print Network

    Meyer-Vernet, Nicole

    1 ISO SPECTROSCOPIC OBSERVATIONS OF SHORT­PERIOD COMETS \\Lambda J. Crovisier 1 , T. Encrenaz 1 , E­period comets. 22P/Kopff was observed on October-- December 1996 with SWS and LWS. Due to the weakness of the object, only the š 3 ro­vibrational lines of water were detected, with SWS. Comet 103P/Hartley 2

  13. Spectroscopic Imaging of Bladder Cancer

    SciTech Connect

    Demos, S G; Gandour-Edwards, R; Ramsamooj, R; deVere White, R

    2003-01-01

    The feasibility of developing bladder cancer detection methods using intrinsic tissue optical properties is the focus of this investigation. In vitro experiments have been performed using polarized elastic light scattering in combination with tissue autofluorescence in the NIR spectral region under laser excitation in the green and red spectral regions. The experimental results obtained from a set of tissue specimens from 25 patients reveal the presence of optical fingerprint characteristics suitable for cancer detection with high contrast and accuracy. These photonic methods are compatible with existing endoscopic imaging modalities which make them suitable for in-vivo application.

  14. EXAMPLES OF RADIATION SHIELDING MODELS

    SciTech Connect

    Willison, J

    2006-07-27

    The attached pictures are examples of shielding models used by WSMS. The models were used in shielding evaluations for Tank 50 pump replacement. They show the relative location of shielding to radiation sources for pumps and pipes. None of the calculations that were associated with these models involved UCNI. The last page contains two pictures from a shielding calculation for the saltstone area. The upper picture is a conceptual drawing. The lower picture is an image copied from the website of a supplier for the project.

  15. SPECKLE MASKING IMAGING OF THE SPECTROSCOPIC BINARIES GLIESE 150.2 AND 41 DRACONIS

    E-print Network

    Falcke, Heino

    SPECKLE MASKING IMAGING OF THE SPECTROSCOPIC BINARIES GLIESE 150.2 AND 41 DRACONIS I.BALEGA AND Y with fast orbital motion were first resolved by speckle interferometric observations at the 6­ #12; 2 I diffraction­limited images obtained by the speckle­masking method. The images allow us to determine not only

  16. THROUGH-THE-GLASS SPECTROSCOPIC ELLIPSOMETRY OF CdTe SOLAR CELLS

    E-print Network

    Rockett, Angus

    THROUGH-THE-GLASS SPECTROSCOPIC ELLIPSOMETRY OF CdTe SOLAR CELLS Jie Chen 1 , Jian Li 1 , Courtney of the optical structure of CdTe solar cells on transparent conducting oxide (TCO) coated glass superstrates. SE measurements directly through the top glass are performed using a method in which the reflection from the glass

  17. 48 CFR 9.508 - Examples.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... CONTRACTOR QUALIFICATIONS Organizational and Consultant Conflicts of Interest 9.508 Examples. The examples in paragraphs (a) through (i) following illustrate situations in which questions concerning...

  18. Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods.

    PubMed

    Venkata Prasad, K; Samatha, K; Jagadeeswara Rao, D; Santhamma, C; Muthu, S; Mark Heron, B

    2015-12-01

    The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (?) and the first-order hyperpolarizability (?) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone. PMID:26163787

  19. Asymptotic safety: A simple example

    SciTech Connect

    Braun, Jens; Gies, Holger; Scherer, Daniel D.

    2011-04-15

    We use the Gross-Neveu model in 2example for Weinberg's asymptotic safety scenario: despite being perturbatively nonrenormalizable, the model defines an interacting quantum field theory being valid to arbitrarily high momentum scales owing to the existence of a non-Gaussian fixed point. Using the functional renormalization group, we study the uv behavior of the model in both the purely fermionic as well as a partially bosonized language. We show that asymptotic safety is realized at non-Gaussian fixed points in both formulations, the universal critical exponents of which we determine quantitatively. The partially bosonized formulation allows to make contact to the large-N{sub f} expansion where the model is known to be renormalizable to all orders. In this limit, the fixed-point action as well as all universal critical exponents can be computed analytically. As asymptotic safety has become an important scenario for quantizing gravity, our description of a well-understood model is meant to provide for an easily accessible and controllable example of modern nonperturbative quantum field theory.

  20. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN’S ATMOSPHERE

    PubMed Central

    Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo

    2015-01-01

    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm?1 for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan’s atmosphere but also in the interstellar medium. PMID:26543241

  1. Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere

    SciTech Connect

    Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo

    2014-09-10

    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.

  2. Comprehensive Spectroscopic Determination of the Crystal Field Splitting in an Erbium Single-Ion Magnet.

    PubMed

    Rechkemmer, Yvonne; Fischer, Julia E; Marx, Raphael; Dörfel, María; Neugebauer, Petr; Horvath, Sebastian; Gysler, Maren; Brock-Nannestad, Theis; Frey, Wolfgang; Reid, Michael F; van Slageren, Joris

    2015-10-14

    The electronic structure of a novel lanthanide-based single-ion magnet, {C(NH2)3}5[Er(CO3)4]·11H2O, was comprehensively studied by means of a large number of different spectroscopic techniques, including far-infrared, optical, and magnetic resonance spectroscopies. A thorough analysis, based on crystal field theory, allowed an unambiguous determination of all relevant free ion and crystal field parameters. We show that inclusion of methods sensitive to the nature of the lowest-energy states is essential to arrive at a correct description of the states that are most relevant for the static and dynamic magnetic properties. The spectroscopic investigations also allowed for a full understanding of the magnetic relaxation processes occurring in this system. Thus, the importance of spectroscopic studies for the improvement of single-molecule magnets is underlined. PMID:26394012

  3. Identification and spectroscopic characterization of nonheme iron(III) hypochlorite intermediates.

    PubMed

    Draksharapu, Apparao; Angelone, Davide; Quesne, Matthew G; Padamati, Sandeep K; Gómez, Laura; Hage, Ronald; Costas, Miquel; Browne, Wesley R; de Visser, Sam P

    2015-03-27

    Fe(III)-hypohalite complexes have been implicated in a wide range of important enzyme-catalyzed halogenation reactions including the biosynthesis of natural products and antibiotics and post-translational modification of proteins. The absence of spectroscopic data on such species precludes their identification. Herein, we report the generation and spectroscopic characterization of nonheme Fe(III)-hypohalite intermediates of possible relevance to iron halogenases. We show that Fe(III)-OCl polypyridylamine complexes can be sufficiently stable at room temperature to be characterized by UV/Vis absorption, resonance Raman and EPR spectroscopies, and cryo-ESIMS. DFT?methods rationalize the pathways to the formation of the Fe(III)-OCl, and ultimately Fe(IV)=O, species and provide indirect evidence for a short-lived Fe(II)-OCl intermediate. The species observed and the pathways involved offer insight into and, importantly, a spectroscopic database for the investigation of iron halogenases. PMID:25663379

  4. Selecting asteroids for a targeted spectroscopic survey

    NASA Astrophysics Data System (ADS)

    Oszkiewicz, D. A.; Kwiatkowski, T.; Tomov, T.; Birlan, M.; Geier, S.; Penttilä, A.; Poli?ska, M.

    2014-12-01

    Context. Asteroid spectroscopy reflects surface mineralogy. There are a few thousand asteroids whose surfaces have been observed spectrally. Determining their surface properties is important for many practical and scientific applications, such as developing impact deflection strategies or studying the history and evolution of the solar system and planet formation. Aims: The aim of this study is to develop a preselection method that can be used to search for asteroids of any taxonomic complex. The method could then be utilized in multiple applications, such as searching for the missing V-types or looking for primitive asteroids. Methods: We used the Bayes Naive Classifier combined with observations obtained in the course of the Sloan Digital Sky Survey and the Wide-field Infrared Survey Explorer surveys, as well as a database of asteroid phase curves for asteroids with a known taxonomic type. With this new classification method, we selected a number of possible V-type candidates. Some of the candidates were then spectrally observed at the Nordic Optical Telescope and South African Large Telescope. Results: We developed and tested the new preselection method. We found three asteroids in the mid-to-outer main belt that probably have differentiated types. Near-infrared observations are still required to confirm this discovery. As in other studies we found that V-type candidates cluster around the Vesta family and are rare in the mid-to-outer main belt. Conclusions: The new method shows that even largely explored large databases when combined could still be exploited further in, for example, solving the missing dunite problem. Tables 6 and A.1 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/572/A29

  5. 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.

    PubMed

    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 (?0) and related properties (?, ?0 and ??) 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. PMID:24813291

  6. Spectroscopic Signatures Related to a Sunquake

    NASA Astrophysics Data System (ADS)

    Matthews, S. A.; Harra, L. K.; Zharkov, S.; Green, L. M.

    2015-10-01

    The presence of flare-related acoustic emission (sunquakes (SQs)) in some flares, and only in specific locations within the flaring environment, represents a severe challenge to our current understanding of flare energy transport processes. In an attempt to contribute to understanding the origins of SQs we present a comparison of new spectral observations from Hinode’s EUV imaging Spectrometer (EIS) and the Interface Region Imaging Spectrograph (IRIS) of the chromosphere, transition region, and corona above an SQ, and compare them to the spectra observed in a part of the flaring region with no acoustic signature. Evidence for the SQ is determined using both time-distance and acoustic holography methods, and we find that unlike many previous SQ detections, the signal is rather dispersed, but that the time-distance and 6 and 7 mHz sources converge at the same spatial location. We also see some evidence for different evolution at different frequencies, with an earlier peak at 7 mHz than at 6 mHz. Using EIS and IRIS spectroscopic measurements we find that in this location, at the time of the 7 mHz peak the spectral emission is significantly more intense, shows larger velocity shifts and substantially broader profiles than in the location with no SQ, and there is a good correlation between blueshifted, hot coronal, hard X-ray (HXR), and redshifted chromospheric emission, consistent with the idea of a strong downward motion driven by rapid heating by nonthermal electrons and the formation of chromospheric shocks. Exploiting the diagnostic potential of the Mg ii triplet lines, we also find evidence for a single large temperature increase deep in the atmosphere, which is consistent with this scenario. The time of the 6 mHz and time-distance peak signal coincides with a secondary peak in the energy release process, but in this case we find no evidence of HXR emission in the quake location, instead finding very broad spectral lines, strongly shifted to the red, indicating the possible presence of a significant flux of downward propagating Alfvén waves.

  7. Modular pixelated detector system with the spectroscopic capability and fast parallel read-out

    NASA Astrophysics Data System (ADS)

    Vavrik, D.; Holik, M.; Jakubek, J.; Jakubek, M.; Kraus, V.; Krejci, F.; Soukup, P.; Turecek, D.; Vacik, J.; Zemlicka, J.

    2014-06-01

    A modular pixelated detector system was developed for imaging applications, where spectroscopic analysis of detected particles is advantageous e.g. for energy sensitive X-ray radiography, fluorescent and high resolution neutron imaging etc. The presented system consists of an arbitrary number of independent versatile modules. Each module is equipped with pixelated edgeless detector with spectroscopic ability and has its own fast read-out electronics. Design of the modules allows assembly of various planar and stacked detector configurations, to enlarge active area or/and to improve detection efficiency, while each detector is read-out separately. Consequently read-out speed is almost the same as that for a single module (up to 850 fps). The system performance and application examples are presented.

  8. Investigation on interaction of prulifloxacin with pepsin: A spectroscopic analysis

    NASA Astrophysics Data System (ADS)

    Huang, Yabei; Yan, Jie; Liu, Benzhi; Yu, Zhang; Gao, Xiaoyan; Tang, Yingcai; Zi, Yanqin

    2010-03-01

    The interaction between prulifloxacin, a kind of new oral taking antibiotic and pepsin, a kind of enzyme in the stomach has been investigated in vitro under a simulated physiological condition by different spectroscopic methods. The intrinsic fluorescence of pepsin was strongly quenched by prulifloxacin. This effect was rationalized in terms of a static quenching procedure. The binding parameters have been evaluated by fluorescence quenching methods. The negative value of ? G0 reveals that the binding process is a spontaneous process. The binding distance R between donor (pepsin) and acceptor (prulifloxacin) was obtained according to the Förster's resonance energy transfer theory and found to be 0.95 nm. The results obtained herein will be of biological significance in pharmacology and clinical medicine.

  9. Crystal structure characterization as well as theoretical study of spectroscopic properties of novel Schiff bases containing pyrazole group

    NASA Astrophysics Data System (ADS)

    Guo, Jia; Ren, Tiegang; Zhang, Jinglai; Li, Guihui; Li, Weijie; Yang, Lirong

    2012-09-01

    A series of novel Schiff bases containing pyrazole group were synthesized using 1-aryl-3-methyl-4-benzoyl-5-pyrazolone and phenylenediamine as the starting materials. All as-synthesized Schiff bases were characterized by means of NMR, FT-IR, and MS; and the molecular geometries of two Schiff bases as typical examples were determined by means of single crystal X-ray diffraction. In the meantime, the ultraviolet-visible light absorption spectra and fluorescent spectra of various as-synthesized products were also measured. Moreover, the B3LYP/6-1G(d,p) method was used for the optimization of the ground state geometry of the Schiff bases; and the spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVTZ basis set of TD-B3LYP method. It has been found that all as-synthesized Schiff bases show a remarkable absorption peak in a wavelength range of 270-370 nm; and their maximum emission peaks are around 344 nm and 332 nm, respectively.

  10. 16 CFR 680.2 - Examples.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 16 Commercial Practices 1 2010-01-01 2010-01-01 false Examples. 680.2 Section 680.2 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT AFFILIATE MARKETING § 680.2 Examples. The examples in this part are not exclusive. Compliance with an example, to the extent applicable,...

  11. The Structuring of Personal Example Spaces

    ERIC Educational Resources Information Center

    Sinclair, Nathalie; Watson, Anne; Zazkis, Rina; Mason, John

    2011-01-01

    This paper elaborates the notion of a personal example space as the set of mathematical objects and construction techniques that a learner has access to as examples of a concept while working on a given task. This is different from the conventional space of examples that is represented by the worked examples and exercises in textbooks. We refer to…

  12. Evaluation of Salt Influence on Sugar Consumption by Suspension Cells Based on Spectroscopic Analysis

    PubMed Central

    Kameoka, Takaharu; Hashimoto, Atsushi

    2013-01-01

    The influence of metal salt on sugar consumption by suspension cells in food models constructed by a sugar and salt aqueous solution was investigated based on mid-infrared spectroscopic analysis. The contaminated suspension cells in the food model could be detected using the spectral feature change that measured the present spectrum subtracted in the initial spectrum. The cells were prepared for growth and although the cell did not grow under the induction period, the cell activation (start of sugar metabolism) was detected on the subtracted spectral behavior before the cell growth. The rough grasp of the spectral change behavior is useful for the high-throughput spectroscopic method to detect the contaminated cell activation. Furthermore, the detailed sugar consumption kinetics of the cells was also investigated based on the spectroscopic method. The kind of added salt in the food model influenced the cell activation and the potassium ions play an important role in the plant cells. The living cells activity in fresh food may act to prevent microbial contamination and to suppress the growth of the contaminated microorganism. Both the simple and detailed analyses based on the spectroscopic method presented in this study might be useful for risk management of food. PMID:24490105

  13. The use and generation of illustrative examples in computer-based instructional systems

    NASA Technical Reports Server (NTRS)

    Selig, William John; Johannes, James D.

    1987-01-01

    A method is proposed whereby the underlying domain knowledge is represented such that illustrative examples may be generated on demand. This method has the advantage that the generated example can follow changes in the domain in addition to allowing automatic customization of the example to the individual.

  14. Spectroscopic diagnostics of plasma during laser processing of aluminium

    NASA Astrophysics Data System (ADS)

    Lober, R.; Mazumder, J.

    2007-10-01

    The role of the plasma in laser-metal interaction is of considerable interest due to its influence in the energy transfer mechanism in industrial laser materials processing. A 10 kW CO2 laser was used to study its interaction with aluminium under an argon environment. The objective was to determine the absorption and refraction of the laser beam through the plasma during the processing of aluminium. Laser processing of aluminium is becoming an important topic for many industries, including the automobile industry. The spectroscopic relative line to continuum method was used to determine the electron temperature distribution within the plasma by investigating the 4158 Å Ar I line emission and the continuum adjacent to it. The plasmas are induced in 1.0 atm pure Ar environment over a translating Al target, using f/7 and 10 kW CO2 laser. Spectroscopic data indicated that the plasma composition and behaviour were Ar-dominated. Experimental results indicated the plasma core temperature to be 14 000-15 300 K over the incident range of laser powers investigated from 5 to 7 kW. It was found that 7.5-29% of the incident laser power was absorbed by the plasma. Cross-section analysis of the melt pools from the Al samples revealed the absence of any key-hole formation and confirmed that the energy transfer mechanism in the targets was conduction dominated for the reported range of experimental data.

  15. Spectroscopic research of underwater electrical wire explosion

    SciTech Connect

    Fedotov, A.; Sheftman, D.; Gurovich, V. Tz.; Efimov, S.; Bazilitski, G.; Krasik, Ya. E.; Oreshkin, V. I.

    2008-08-15

    Results of spectroscopic research in the visible range of light of the radiation generated by underwater electrical wire explosions (UEWE) are presented. A pulsed generator with an output voltage of {approx}110 kV, current of {approx}70 kA, and rise time of {approx}60 ns was used for electrical explosion of Cu wires 0.1 mm in diameter and 50 mm in length. It was shown that UEWE is not governed by the 'polarity' effect, which plays an important role in electrical wire explosions in vacuum. The results of detailed space- and time-resolved spectroscopic measurements show that the radiation spectrum differs significantly of the spectrum expected from the exploding wire. A model is suggested based on the formation of a few {mu}m 'water' plasma layer in the vicinity of the exploding wire plasma which efficiently absorbs the radiation of the exploding wire.

  16. The HITRAN 2008 Molecular Spectroscopic Database

    NASA Technical Reports Server (NTRS)

    Rothman, Laurence S.; Gordon, Iouli E.; Barbe, Alain; Benner, D. Chris; Bernath, Peter F.; Birk, Manfred; Boudon, V.; Brown, Linda R.; Campargue, Alain; Champion, J.-P.; Chance, Kelly V.; Coudert, L. H.; Sung, K.; Toth, R. A.

    2009-01-01

    This paper describes the status of the 2008 edition of the HITRAN molecular spectroscopic database. The new edition is the first official public release since the 2004 edition, although a number of crucial updates had been made available online since 2004. The HITRAN compilation consists of several components that serve as input for radiative-transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are not resolved; individual line parameters and absorption cross sections for bands in the ultra-violet; refractive indices of aerosols, tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for forty-two molecules including many of their isotopologues.

  17. Asiago spectroscopic classification of three SNe

    NASA Astrophysics Data System (ADS)

    Elias-Rosa, N.; Cappellaro, E.; Benetti, S.; Tomasella, L.; Ochner, P.; Pastorello, A.; Tartaglia, L.; Terreran, G.; Turatto, M.

    2015-09-01

    The Asiago Transient Classification Program (Tomasella et al. 2014, AN, 335, 841) reports the spectroscopic classification of three SNe. Informations on these transients are also available from the "Bright Supernova" website (http://www.rochesterastronomy.org/snimages/), the CBAT Transient Object Followup Reports (http://www.cbat.eps.harvard.edu/index.html) and All-Sky Automated Survey for Supernovae (http://www.astronomy.ohio-state.edu/~assassin/index.shtml).

  18. Spectroscopic Classification of ASASSN-14mf

    NASA Astrophysics Data System (ADS)

    Falco, E.; Berlind, P.; Calkins, M.; Prieto, J. L.; Stanek, K. Z.; Challis, P.; Kirshner, R. P.

    2014-12-01

    We report optical spectroscopic observations of ASASSN-14mf (ATel #6831) obtained on UT Nov 22.1 with FAST (range 3600-7450 Angstroms) mounted on the F. L. Whipple Observatory 1.5-m telescope. The spectrum shows features characteristic of a normal Type Ia SN around maximum light. After correcting for the redshift of the host galaxy, we measure a Si II 6355 velocity of -10200 km/s.

  19. Self-Organizing Example-Based Machine Translation, A Prototype.

    ERIC Educational Resources Information Center

    Juola, Patrick

    This paper describes an attempt to combine the advantages of both example-based translation and stochastic translation methods in an attempt to develop a method for inferring symbolic transfer functions from a bilingual corpus. By formalizing the translation process and applying standard optimization techniques, a system can be developed that will…

  20. A DECISION GRAPH EXAMPLATION OF PROTEIN SECONDARY STRUCTURE PREDICTION

    E-print Network

    Dowe, David

    ) is in the range achieved by current methods. Many believe this is close to the limit for methods based on only from a decision graph in a natural way which makes for good expressive power. For example, they can express pair­wise interactions and conditional rules. Groups of related amino acids can be identified from

  1. The STIS CCD Spectroscopic Line Spread Functions

    NASA Technical Reports Server (NTRS)

    Gull, T.; Lindler, D.; Tennant, D.; Bowers, C.; Grady, C.; Hill, R. S.; Malumuth, E.

    2002-01-01

    We characterize the spectroscopic line spread functions of the spectroscopic CCD modes for high contrast objects. Our long range goal is to develop tools that accurately extract spectroscopic information of faint, point or extended sources in the vicinity of bright, point sources at separations approaching the realizable angular limits of HST with STIS. Diffracted and scattered light due to the HST optics, and scattered light effects within the STIS are addressed. Filter fringing, CCD fringing, window reflections, and scattering within the detector and other effects are noted. We have obtained spectra of several reference stars, used for flux calibration or for coronagraphic standards, that have spectral distributions ranging from very red to very blue. Spectra of each star were recorded with the star in the aperture and with the star blocked by either the F1 or F2 fiducial. Plots of the detected starlight along the spatial axis of the aperture are provided for four stars. With the star in the aperture, the line spread function is quite noticeable. Placing the star behind one of the fiducials cuts the scattered light and the diffracted light, is detectable even out to 1OOOOA. When the star is placed behind either fiducial, the scattered and diffracted light components, at three arcseconds displacement from the star, are below lop6 the peak of the star at wavelengths below 6000A; at the same angular distance, scattered light does contaminate the background longward of 6000A up to a level of 10(exp -5).

  2. LIBS spectroscopic classification relative to compressive sensing

    NASA Astrophysics Data System (ADS)

    Griffin, Steven T.; Jacobs, Eddie; Furxhi, Orges

    2011-05-01

    Laser Induced Breakdown Spectroscopy (LIBS) utilizes a diversity of standard spectroscopic techniques for classification of materials present in the sample. Pre-excitation processing sometimes limits the analyte to a short list of candidates. Prior art demonstrates that sparsity is present in the data. This is sometimes characterized as identification by components. Traditionally, spectroscopic identification has been accomplished by an expert reader in a manner typical for MRI images in the medicine. In an effort to automate this process, more recent art has emphasized the use of customized variations to standard classification algorithms. In addition, formal mathematical proofs for compressive sensing have been advanced. Recently the University of Memphis has been contracted by the Spectroscopic Materials Identification Center to advance and characterize the sensor research and development related to LIBS. Applications include portable standoff sensing for improvised explosive device detection and related law enforcement and military applications. Reduction of the mass, power consumption and other portability parameters is seen as dependent on classification choices for a LIBS system. This paper presents results for the comparison of standard LIBS classification techniques to those implied by Compressive Sensing mathematics. Optimization results and implications for portable LIBS design are presented.

  3. Spectroscopic studies of the transplutonium elements

    SciTech Connect

    Carnall, W.T.; Conway, J.G.

    1983-01-01

    The challenging opportunity to develop insights into both atomic structure and the effects of bonding in compounds makes the study of actinide spectroscopy a particularly fruitful and exciting area of scientific endeavor. It is also the interpretation of f-element spectra that has stimulated the development of the most sophisticated theoretical modeling attempted for any elements in the periodic table. The unique nature of the spectra and the wealth of fine detail revealed make possible sensitive tests of both physical models and the results of Hartree-Fock type ab initio calculations. This paper focuses on the unique character of heavy actinide spectroscopy. It discusses how it differs from that of the lighter member of the series and what are the special properties that are manifested. Following the introduction, the paper covers the following: (1) the role of systematic studies and the relationships of heavy-actinide spectroscopy to ongoing spectroscopic investigations of the lighter members of the series; (2) atomic (free-ion) spectra which covers the present status of spectroscopic studies with transplutonium elements, and future needs and directions in atomic spectroscopy; (3) the spectra of actinide compounds which covers the present status and future directions of spectroscopic studies with compounds of the transplutonium elements; and other spectroscopies. 1 figure, 2 tables.

  4. The HITRAN2012 molecular spectroscopic database

    NASA Astrophysics Data System (ADS)

    Rothman, L. S.; Gordon, I. E.; Babikov, Y.; Barbe, A.; Chris Benner, D.; Bernath, P. F.; Birk, M.; Bizzocchi, L.; Boudon, V.; Brown, L. R.; Campargue, A.; Chance, K.; Cohen, E. A.; Coudert, L. H.; Devi, V. M.; Drouin, B. J.; Fayt, A.; Flaud, J.-M.; Gamache, R. R.; Harrison, J. J.; Hartmann, J.-M.; Hill, C.; Hodges, J. T.; Jacquemart, D.; Jolly, A.; Lamouroux, J.; Le Roy, R. J.; Li, G.; Long, D. A.; Lyulin, O. M.; Mackie, C. J.; Massie, S. T.; Mikhailenko, S.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Orphal, J.; Perevalov, V.; Perrin, A.; Polovtseva, E. R.; Richard, C.; Smith, M. A. H.; Starikova, E.; Sung, K.; Tashkun, S.; Tennyson, J.; Toon, G. C.; Tyuterev, Vl. G.; Wagner, G.

    2013-11-01

    This paper describes the status of the 2012 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2008 and its updates during the intervening years. The HITRAN molecular absorption compilation is comprised of six major components structured into folders that are freely accessible on the internet. These folders consist of the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, ultraviolet spectroscopic parameters, aerosol indices of refraction, collision-induced absorption data, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, and validity. Molecules and isotopologues have been added that address the issues of atmospheres beyond the Earth. Also discussed is a new initiative that casts HITRAN into a relational database format that offers many advantages over the long-standing sequential text-based structure that has existed since the initial release of HITRAN in the early 1970s.

  5. The Dark Energy Spectroscopic Instrument (DESI)

    NASA Astrophysics Data System (ADS)

    Flaugher, Brenna; Bebek, Chris

    2014-07-01

    The Dark Energy Spectroscopic Instrument (DESI) is a Stage IV ground-based dark energy experiment that will study baryon acoustic oscillations (BAO) and the growth of structure through redshift-space distortions with a wide-area galaxy and quasar spectroscopic redshift survey. The DESI instrument consists of a new wide-field (3.2 deg. linear field of view) corrector plus a multi-object spectrometer with up to 5000 robotically positioned optical fibers and will be installed at prime focus on the Mayall 4m telescope at Kitt Peak, Arizona. The fibers feed 10 three-arm spectrographs producing spectra that cover a wavelength range from 360-980 nm and have resolution of 2000-5500 depending on the wavelength. The DESI instrument is designed for a 14,000 sq. deg. multi-year survey of targets that trace the evolution of dark energy out to redshift 3.5 using the redshifts of luminous red galaxies (LRGs), emission line galaxies (ELGs) and quasars. DESI is the successor to the successful Stage-III BOSS spectroscopic redshift survey and complements imaging surveys such as the Stage-III Dark Energy Survey (DES, currently operating) and the Stage-IV Large Synoptic Survey Telescope (LSST, planned start early in the next decade).

  6. Determination of a selection of anti-epileptic drugs and two active metabolites in whole blood by reversed phase UPLC-MS/MS and some examples of application of the method in forensic toxicology cases.

    PubMed

    Karinen, Ritva; Vindenes, Vigdis; Hasvold, Inger; Olsen, Kirsten Midtbøen; Christophersen, Asbjørg S; Øiestad, Elisabeth

    2015-07-01

    Quantitative determination of anti-epileptic drug concentrations is of great importance in forensic toxicology cases. Although the drugs are not usually abused, they are important post-mortem cases where the question of both lack of compliance and accidental or deliberate poisoning might be raised. In addition these drugs can be relevant for driving under the influence cases. A reversed phase ultra-performance liquid chromatography-tandem mass spectrometry method has been developed for the quantitative analysis of the anti-epileptic compounds carbamazepine, carbamazepine-10,11-epoxide, gabapentin, lamotrigine, levetiracetam, oxcarbazepine, 10-OH-carbazepine, phenobarbital, phenytoin, pregabalin, and topiramate in whole blood, using 0.1?mL sample volume with methaqualone as internal standard. Sample preparation was a simple protein precipitation with acetonitrile and methanol. The diluted supernatant was directly injected into the chromatographic system. Separation was performed on an Acquity UPLC® BEH Phenyl column with gradient elution and a mildly alkaline mobile phase. The mass spectrometric detection was performed in positive ion mode, except for phenobarbital, and multiple reaction monitoring was used for drug quantification. The limits of quantification for the different anti-epileptic drugs varied from 0.064 to 1.26?mg/L in blood, within-day and day-to-day relative standard deviations from 2.2 to 14.7% except for phenobarbital. Between-day variation for phenobarbital was 20.4% at the concentration level of 3.5?mg/L. The biases for all compounds were within ±17.5%. The recoveries ranged between 85 and 120%. The corrected matrix effects were 88-106% and 84-110% in ante-mortem and post-mortem whole blood samples, respectively. PMID:25331692

  7. SPECTROSCOPIC METHODS FOR DETERMINING THE OXIDATION OF BIODIESEL FUEL

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Mono-alkyl esters (usually methyl esters) of vegetable oils and animal fats are achieving increasing significance as alternative diesel fuel, in which case they are called biodiesel. As the fatty acid chains of the original vegetable oil or animal fat are retained in biodiesel, the reactions these ...

  8. Dine on Rich Functional Examples

    ERIC Educational Resources Information Center

    Robichaux, Rebecca R.; Rodrigue, Paulette R.

    2011-01-01

    Given the importance of algebra, middle school mathematics teachers have a responsibility to help students transition from understanding arithmetic to understanding the algebra that will be necessary for success in high school. One method of transition involves introducing algebraic concepts in concrete ways using meaningful contexts. The series…

  9. Statistics by Example, Weighing Chances.

    ERIC Educational Resources Information Center

    Mosteller, Frederick; And Others

    Part of a series of four pamphlets providing problems in probability and statistics taken from real-life situations, this booklet develops probability methods through random numbers, simulations, and simple probability models, and presents the idea of scatter and residuals for analyzing complex data. The pamphlet was designed for a student having…

  10. Bioinformatics by Example: From Sequence to Target

    NASA Astrophysics Data System (ADS)

    Kossida, Sophia; Tahri, Nadia; Daizadeh, Iraj

    2002-12-01

    With the completion of the human genome, and the imminent completion of other large-scale sequencing and structure-determination projects, computer-assisted bioscience is aimed to become the new paradigm for conducting basic and applied research. The presence of these additional bioinformatics tools stirs great anxiety for experimental researchers (as well as for pedagogues), since they are now faced with a wider and deeper knowledge of differing disciplines (biology, chemistry, physics, mathematics, and computer science). This review targets those individuals who are interested in using computational methods in their teaching or research. By analyzing a real-life, pharmaceutical, multicomponent, target-based example the reader will experience this fascinating new discipline.

  11. Preparation of the COROT mission: fundamental stellar parameters from photometric and spectroscopic analyses of target candidates

    NASA Astrophysics Data System (ADS)

    Lastennet, E.; Lignières, F.; Buser, R.; Lejeune, T.; Lüftinger, T.; Cuisinier, F.; van't Veer-Menneret, C.

    2001-09-01

    We present a sample of 9 nearby F-type stars with detailed spectroscopic analyses to investigate the Basel Stellar Library (BaSeL) in two photometric systems simultaneously, Johnson UBV and Stromgren uvby. The sample corresponds to potential targets of the central seismology programme of the COROT (COnvection & ROtation) space experiment, which have been recently observed at Observatoire de Haute-Provence (OHP, France). The atmospheric parameters Teff, [Fe/H], and log g obtained from the BaSeL models are compared with spectroscopic determinations as well as with results of other photometric calibrations (the TEMPLOGG method and the catalogue of Marsakov & Shevelev, 1995). Moreover, new rotational velocity determinations are also derived from the spectroscopic analysis and compared with previous results compiled in the SIMBAD database. For a careful interpretation of the BaSeL solutions, we computed confidence regions around the best chi^2-estimates and projected them on Teff-[Fe/H], Teff-log g, and log g-[Fe/H] diagrams. In order to simultaneously and accurately determine the stellar parameters Teff, [Fe/H] and log g, we suggest to use the combination of the synthetic BaSeL indices B-V, U-B and b-y (rather than the full photometric information available for these stars: B-V, U-B, b-y, m1 and c1) and we present complete results in 3 different diagrams, along with the results of other methods (photometric and spectroscopic). All the methods presented give consistent solutions, and the agreement between TEMPLOGG and BaSeL for the hottest stars of the sample could be especially useful in view of the well-known difficulty of spectroscopic determinations for fast rotating stars. Finally, we present current and future developments of the BaSeL models for a systematic application to all the COROT targets.

  12. Preparation of the COROT mission: fundamental stellar parameters from photometric and spectroscopic analyses of target candidates

    NASA Astrophysics Data System (ADS)

    Lastennet, E.; Lignières, F.; Buser, R.; Lejeune, T.; Lüftinger, T.; Cuisinier, F.; van't Veer-Menneret, C.

    2001-12-01

    We present a sample of 9 nearby F-type stars with detailed spectroscopic analyses to investigate the Basel Stellar Library (BaSeL) in two photometric systems simultaneously, Johnson UBV and Strömgren uvby. The sample corresponds to potential targets of the central seismology programme of the COROT (COnvection & ROtation) space experiment, which have been recently observed at Observatoire de Haute-Provence (OHP, France). The atmospheric parameters Teff, [Fe/H], and log g obtained from the BaSeL models are compared with spectroscopic determinations as well as with results of other photometric calibrations (the TEMPLOGG method and the catalogue of Marsakov & Shevelev, 1995). Moreover, new rotational velocity determinations are also derived from the spectroscopic analysis and compared with previous results compiled in the SIMBAD database. For a careful interpretation of the BaSeL solutions, we computed confidence regions around the best ?2-estimates and projected them on Teff-[Fe/H], Teff-log g, and log g-[Fe/H] diagrams. In order to simultaneously and accurately determine the stellar parameters Teff, [Fe/H] and log g, we suggest to use the combination of the synthetic BaSeL indices B-V, U-B and b-y (rather than the full photometric information available for these stars: B-V, U-B, b-y, m1 and c1) and we present complete results in 3 different diagrams, along with the results of other methods (photometric and spectroscopic). All the methods presented give consistent solutions, and the agreement between TEMPLOGG and BaSeL for the hottest stars of the sample could be especially useful in view of the well-known difficulty of spectroscopic determinations for fast rotating stars. Finally, we present current and future developments of the BaSeL models for a systematic application to all the COROT targets.

  13. Example Elaboration as a Neglected Instructional Strategy

    SciTech Connect

    Girill, T R

    2001-07-18

    Over the last decade an unfolding cognitive-psychology research program on how learners use examples to develop effective problem solving expertise has yielded well-established empirical findings. Chi et al., Renkl, Reimann, and Neubert (in various papers) have confirmed statistically significant differences in how good and poor learners inferentially elaborate (self explain) example steps as they study. Such example elaboration is highly relevant to software documentation and training, yet largely neglected in the current literature. This paper summarizes the neglected research on example use and puts its neglect in a disciplinary perspective. The author then shows that differences in support for example elaboration in commercial software documentation reveal previously over looked usability issues. These issues involve example summaries, using goals and goal structures to reinforce example elaborations, and prompting readers to recognize the role of example parts. Secondly, I show how these same example elaboration techniques can build cognitive maturity among underperforming high school students who study technical writing. Principle based elaborations, condition elaborations, and role recognition of example steps all have their place in innovative, high school level, technical writing exercises, and all promote far transfer problem solving. Finally, I use these studies to clarify the constructivist debate over what writers and readers contribute to text meaning. I argue that writers can influence how readers elaborate on examples, and that because of the great empirical differences in example study effectiveness (and reader choices) writers should do what they can (through within text design features) to encourage readers to elaborate examples in the most successful ways. Example elaboration is a uniquely effective way to learn from worked technical examples. This paper summarizes years of research that clarifies example elaboration. I then show how example elaboration can make complex software documentation more useful, improve the benefits of technical writing exercises for underperforming students, and enlighten the general discussion of how writers can and should help their readers.

  14. Diffuse-Reflectance Mid-IR and NIR Spectroscopic Properties of Mycorrhizal and Non-mycorrhizal roots

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Quantification of mycorrhizae by traditional methods is slow and prone to observer bias. A quick spectroscopic method would allow for the identification of mycorrhizal roots of large sample sets. In this experiment, we measured the diffuse-reflectance Fourier-Transformed Mid-IR and NIR spectral prop...

  15. Supersonic Jet Spectroscopic Study of p-Methoxybenzyl Alcohol Min-Chul Yoon, Sun Jong Baek, Hyeongjin Cho, Young S. Choi, and Sang Kyu Kim*

    E-print Network

    Kim, Sang Kyu

    alcohols, benzyl alcohol.2,7,8 For example, the Bernstein group7 has concluded from their mass-resolved excitation spectroscopic study that there is only one conformer of benzyl alcohol populated in the jet, there exist two different conformers of benzyl alcohol in the jet condition. According to them, the major

  16. External cavity quantum cascade lasers for spectroscopic applications

    NASA Astrophysics Data System (ADS)

    Tsai, Tracy

    Mid-infrared spectroscopy is a powerful tool in monitoring trace gases for applications in atmospheric science, industrial processes, and homeland security. However, although current mid-infrared spectrometers (i.e. Fourier Transform Spectrometers or FTS) have a wide spectral range for multi-species and/or broadband molecular detection, they are too large with slow scan rates for practical use in high resolution spectroscopic applications. Quantum cascade lasers (QCLs) are compact, powerful, and efficient mid-infrared sources that can be quantum engineered with broadband gain profiles. Placed inside a diffraction grating based external cavity arrangement, they can easily provide >100 cm -1 frequency range with a spectral resolution limited by the laser linewidth (˜10-3 cm-1). Therefore, the external cavity quantum cascade laser (EC-QCL) provides both high spectral resolution and a wide frequency range. This thesis describes the study and development of EC-QCLs for spectroscopic applications. A new active wavelength method is presented to simplify the spectrometer system by allowing for reliable operation of the EC-QCL without additional wavelength diagnostic equipment. Typically, such equipment must be added to the spectrometer, because the grating equation is inaccurate in describing the EC-QCL output wavelength due to spectral misalignment of other wavelength-selective resonances in the EC-QCL. The active wavelength locking method automatically controls the EC-QCL wavelength, which improves the accuracy of the grating equation to 0.06 cm-1 and offers an ultimate 3? precision of 0.042 cm-1. For industrial spectroscopic sensing applications in which scan rates must be on the order of kilohertz so that the turbulent gas system can be approximated as a quasi-stable one, a fast-wavelength-scanning folded EC-QCL design capable of 1 kHz scan rate is presented. Two modes of operation have been studied: 1) low resolution pulsed mode and 2) high resolution continuous-wave (cw) mode. Lastly, a custom EC-QCL is used as part of a laser heterodyne radiometer (EC-QC-LHR) to perform atmospheric sounding measurements in conjunction with a high resolution FTS. The EC-QC-LHR system provides 0.002 cm-1 spectral resolution over 1120 - 1238 cm-1 frequency range, which is sufficient to resolve the absorption features of ozone, nitrous oxide, methane, dichlorodifluoromethane, and water vapor. The vertical profiles of the five target molecules are successfully retrieved, and the results agree with computer simulations, literature, and profiles retrieved from the FTS data.

  17. On spectroscopic factors of magic and semimagic nuclei

    SciTech Connect

    Saperstein, E. E.; Gnezdilov, N. V.; Tolokonnikov, S. V.

    2014-10-15

    Single-particle spectroscopic factors (SF) of magic and semimagic nuclei are analyzed within the self-consistent theory of finite Fermi systems. The the in-volume energy dependence of the mass operator ? is taken into account in addition to the energy dependence induced by the surface-phonon coupling effects which is commonly considered. It appears due to the effect of high-lying collective and non-collective particle-hole excitations and persists in nuclear matter. The self-consistent basis of the energy density functional method by Fayans et al. is used. Both the surface and in-volume contributions to the SFs turned out to be of comparable magnitude. Results for magic {sup 208}Pb nucleus and semimagic lead isotopes are presented.

  18. Spectroscopic study of photo and thermal destruction of riboflavin

    NASA Astrophysics Data System (ADS)

    Astanov, Salikh; Sharipov, Mirzo Z.; Fayzullaev, Askar R.; Kurtaliev, Eldar N.; Nizomov, Negmat

    2014-08-01

    Influence of temperature and light irradiation on the spectroscopic properties of aqueous solutions of riboflavin was studied using linear dichroism method, absorption and fluorescence spectroscopy. It was established that in a wide temperature range 290-423 K there is a decline of absorbance and fluorescence ability, which is explained by thermodestruction of riboflavin. It is shown that the proportion of molecules, which have undergone degradation, are in the range of 4-28%, and depends on the concentration and quantity of temperature effects. Introduction of hydrochloric and sulfuric acids, as well as different metal ions leads to an increase in the photostability of riboflavin solutions by 2-2.5 times. The observed phenomena are explained by the formation protonation form of riboflavin and a complex between the metal ions and oxygen atoms of the carbonyl group of riboflavin, respectively.

  19. Molecular spectroscopic analysis of nano-chitosan blend as biosensor

    NASA Astrophysics Data System (ADS)

    Ibrahim, Medhat; Mahmoud, Abdel Aziz; Osman, Osama; Refaat, Ahmed; El-Sayed, El-Sayed M.

    2010-11-01

    Chitosan/starch and chitosan/gelatin of different ratios were prepared following casting method. FTIR results indicate the formation of hydrogen bonding which dedicates the prepared blends for interaction with wide range of molecules specially those of NH 2 and COOH terminals. The results obtained with molecular modeling PM3 model are in agreement with spectroscopic data. As a result of increasing starch and gelatin in chitosan blends HOMO-LUMO energy slightly decreased while total dipole moment increased. UV-vis spectroscopy indicated the suitability of chitosan/starch blend as a glycine sensor. Further enhancement in the sensing performance of chitosan/starch blend was achieved by introducing 5 nm TiO 2 into the blend.

  20. Molecular spectroscopic study for suggested mechanism of chrome tanned leather

    NASA Astrophysics Data System (ADS)

    Nashy, Elshahat H. A.; Osman, Osama; Mahmoud, Abdel Aziz; Ibrahim, Medhat

    2012-03-01

    Collagen represents the structural protein of the extracellular matrix, which gives strength of hides and/or skin under tanning process. Chrome tan is the most important tanning agent all over the world. The methods for production of leather evolved over several centuries as art and engineering with little understanding of the underlying science. The present work is devoted to suggest the most probable mechanistic action of chrome tan on hide proteins. First the affect of Cr upon hide protein is indicated by the studied mechanical properties. Then the spectroscopic characterization of the hide protein as well as chrome tanned leather was carried out with Horizontal Attenuated Total Reflection (HATR) FT-IR. The obtained results indicate how the chromium can attached with the active sites of collagen. Molecular modeling confirms that chromium can react with amino as well as carboxylate groups. Four schemes were obtained to describe the possible interactions of chrome tan with hide proteins.

  1. Structural and spectroscopic studies of a commercial glassy carbon

    NASA Astrophysics Data System (ADS)

    Parker, Stewart F.; Imberti, Silvia; Callear, Samantha K.; Albers, Peter W.

    2013-12-01

    Glassy carbon is a form of carbon made by heating a phenolic resin to high temperature in an inert atmosphere. It has been suggested that it is composed of fullerene-like structures. The aim of the present work was to characterize the material using both structural (neutron diffraction and transmission electron microscopy) and spectroscopic (inelastic neutron scattering, Raman and X-ray photoelectron spectroscopies) methods. We find no evidence to support the suggestion of fullerene-like material being present to a significant extent, rather the model that emerges from all of the techniques is that the material is very like amorphous carbon, consisting of regions of small graphite-like basic structural units of partly stacked but mismatched structure with the edges terminated by hydrogen or hydroxyls. We do find evidence for the presence of a small quantity of water trapped in the network and suggest that this may account for batch-to-batch variation in properties that may occur.

  2. Application of Wavelet Unfolding Technique in Neutron Spectroscopic Analysis

    NASA Astrophysics Data System (ADS)

    Hartman, Jessica; Barzilov, Alexander

    Nonproliferation of nuclear materials is important in nuclear power industry and fuel cycle facilities. It requires technologies capable of measuring and assessing the radiation signatures of fission events. Neutrons produced in spontaneous or induced fission reactions are mainly fast. The neutron energy information allows characterization of nuclear materials and neutron sources. It can also be applied in remote sensing and source search tasks. The plastic scintillator EJ-299-33A was studied as a fast neutron detector. The detector response to a polyenergetic flux was unfolded usingthe multiple linear regression method. It yields the intensities of neutron flux of particular energy, hence, enabling the spectroscopic analysis. The wavelet technique was evaluated for the unfolding of neutron spectrum using the scintillator's response functions between 1 MeV and 14 MeV computed with the MCNPX code. This paperpresents the computational results of the wavelet-based spectrum unfolding applied to a scintillator detector with neutron / photon pulse shape discrimination properties.

  3. Microscopic and spectroscopic analysis of chitosan-DNA conjugates.

    PubMed

    Agudelo, D; Kreplak, L; Tajmir-Riahi, H A

    2016-02-10

    Conjugations of DNA with chitosans 15kD (ch-15), 100kD (ch-100) and 200kD (ch-200) were investigated in aqueous solution at pH 5.5-6.5. Multiple spectroscopic methods and atomic force microscopy (AFM) were used to locate the chitosan binding sites and the effect of polymer conjugation on DNA compaction and particle formation. Structural analysis showed that chitosan-DNA conjugation is mainly via electrostatic interactions through polymer cationic charged NH2 and negatively charged backbone phosphate groups. As polymer size increases major DNA compaction and particle formation occurs. At high chitosan concentration major DNA structural changes observed indicating a partial B to A-DNA conformational transition. PMID:26686122

  4. Spectroscopic Signature of Stacking Disorder in Ice I.

    PubMed

    Carr, Thomas H G; Shephard, Jacob J; Salzmann, Christoph G

    2014-07-17

    There is a growing realization that the presence of stacking disorder in ice I strongly influences its physical and chemical properties. Using Raman spectroscopy, we gain new fundamental insights into the spectroscopic properties of ice. We show that stacking disorder can be detected and quantified by comparing the spectra of stacking disordered ice with spectra of the "ordinary" hexagonal ice Ih. The spectral signature of stacking disorder is thought to arise from a greater structural diversity on the local length scale, vibrational modes that appear due to the lower-symmetry environments, and a strengthening of the covalent bonds. Our findings are compared to results from diffraction and calorimetry, and we discuss the advantages and disadvantages of the three techniques with respect to detecting stacking disorder in ice I. Apart from characterizing stacking disordered ice in the research lab, our new method is perfectly suited for remote or telescopic applications aiming at the identification of stacking disordered ice in nature. PMID:26277817

  5. 12 CFR 171.92 - Examples.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...171.92 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Identity Theft Red Flags § 171.92 Examples. The examples in appendix J and supplement A to appendix J are not exclusive....

  6. 12 CFR 171.92 - Examples.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ...171.92 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Identity Theft Red Flags § 171.92 Examples. The examples in appendix J and supplement A to appendix J are not exclusive....

  7. 12 CFR 171.92 - Examples.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...171.92 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Identity Theft Red Flags § 171.92 Examples. The examples in Appendix J and Supplement A to Appendix J are not exclusive....

  8. Examplers based image fusion features for face recognition

    E-print Network

    James, Alex Pappachen

    2012-01-01

    Examplers of a face are formed from multiple gallery images of a person and are used in the process of classification of a test image. We incorporate such examplers in forming a biologically inspired local binary decisions on similarity based face recognition method. As opposed to single model approaches such as face averages the exampler based approach results in higher recognition accu- racies and stability. Using multiple training samples per person, the method shows the following recognition accuracies: 99.0% on AR, 99.5% on FERET, 99.5% on ORL, 99.3% on EYALE, 100.0% on YALE and 100.0% on CALTECH face databases. In addition to face recognition, the method also detects the natural variability in the face images which can find application in automatic tagging of face images.

  9. Cotton gauze bearing non-diffusible quaternary ammonium salts and featuring anti-microbial activity: An example of single-use articles tailored to self-sterilize

    E-print Network

    Taralp, Alpay

    salts was afforded by penetrating 3-trimethoxysilylpropyloctadecylammonium chloride, commonly known, and quaternization using iodomethane. Iodine-based colorimetric methods indicated that quaternary ammonium groups resided on the cotton whereas spectroscopic IR measurements clearly under detection thresholds implied

  10. Overlap functions, spectroscopic factors, and asymptotic normalization coefficients generated by a shell-model source term

    SciTech Connect

    Timofeyuk, N. K.

    2010-06-15

    Overlap functions for one-nucleon removal are calculated as solutions of the inhomogeneous equation. The source term for this equation is generated by the 0(Planck constant/2pi)omega no-core shell-model wave functions and the effective nucleon-nucleon (NN) interactions that fit oscillator matrix elements derived from the NN scattering data. For the lightest A<=4 nuclei this method gives reasonable agreement with exact ab initio calculations. For 4method gives a fair agreement between the calculated and measured asymptotic normalization coefficients. The spectroscopic factors obtained show systematic deviation from the corresponding shell-model values. This deviation correlates with nucleon separation energies and follows a similar trend seen in the reduction factor of the nucleon knockout cross sections. Comparison with the overlap functions and spectroscopic factors obtained in the variational Monte Carlo method is presented and discussed.

  11. Radial Velocity Measurements for Pulsating Stars with Poznan Spectroscopic Telescope: First Results

    NASA Astrophysics Data System (ADS)

    Rozek, A.; Baranowski, R.; Bartczak, P.; Borczyk, W.; Dimitrov, W.; Fagas, M.; Kaminski, K.; Kwiatkowski, T.; Ratajczak, R.; Schwarzenberg-Czerny, A.

    2008-12-01

    We present examples of radial velocity measurements obtained with the Poznan Spectroscopic Telescope (PST). Observations on PST are run on regular basis since August 2007. The PST is a binary telescope with two 40 cm mirrors of a Newtonian focus, connected by optic fibers with an echelle spectrograph. Radial velocity measurements are done for ? Sct, ? Cep, classical Cepheids, eclipsing binaries and other types of variable stars. Echelle spectra reduction and radial velocity measurements are performed with IRAF package. Final results are obtained from cross-correlating stellar spectra either with radial velocity standards or the program star itself using IRAF fxcor procedure.

  12. Copy to contiguous example using C descriptor

    SciTech Connect

    Rasmussen, Craig E

    2011-01-18

    In N1838-2 there is an example of how to use the CFI-cdesc-t type in a C implementation of a BIND (C) interface. This paper provides another example of using the CFI-cdesc-t type in C. This new example provides code to copy an array (possibly noncontiguous) into a contiguous buffer.

  13. Tutorial Examples in the book Solar Magnetohydrodynamics

    E-print Network

    Priest, Eric

    darker)? EXAMPLE 1.6. Duration of a Solar Eclipse What causes the duration to vary from one solar eclipseTutorial Examples in the book Solar Magnetohydrodynamics by ER Priest (2013 edition) CHAPTER 1 during an eclipse are associated with the Sun rather than the Moon? EXAMPLE 1.4. Effects of Scattering

  14. 17 CFR 248.102 - Examples.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 17 Commodity and Securities Exchanges 3 2010-04-01 2010-04-01 false Examples. 248.102 Section 248.102 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.102 Examples. The examples in...

  15. Depth profiling of Stratum corneum hydration in vivo: a comparison between conductance and confocal Raman spectroscopic measurements.

    PubMed

    Boncheva, Mila; de Sterke, Johanna; Caspers, Peter J; Puppels, Gerwin J

    2009-10-01

    The high-frequency electrical conductance of tape-stripped human skin in vivo can be used to evaluate the hydration profile of Stratum corneum (SC). Tape-stripping provides access to the underlying SC layers, and the conductance of these layers (as measured by the Skicon instrument) correlates well with their water content, as demonstrated by independent confocal Raman spectroscopic measurements. The correlation shows high inter-individual variance and is not linear over the full measurement range of the instrument, but is helpful to discriminate between dry, normal and highly hydrated SC. The depth profile of hydration in tape-stripped SC corresponds to the one in intact SC only if the barrier function of the skin is not impaired. Thus, conductometry of tape-stripped skin must be used in conjunction with a method that allows to estimate the barrier damage inflicted to SC during the tape-stripping procedure, for example, measurement of the trans-epidermal water loss. The methodology described here is simple, rapid and minimally invasive, and it employs commercially available instrumentation that is cheap, portable and easy to use. This approach is applicable to in vivo estimation of the SC hydration in studies in the areas of dermatology, skin care and transdermal drug delivery. PMID:19469890

  16. The Maunakea Spectroscopic Explorer: Science, synergies, and development

    NASA Astrophysics Data System (ADS)

    McConnachie, Alan

    2015-08-01

    The Maunakea Spectroscopic Explorer (MSE) is designed to fill arguable the single biggest gap in the future landscape of optical/infrared facilities, namely 10-m class, wide-field, fully dedicated multi-object spectroscopy. MSE is unique among future astronomy facilities due to its combination of (i) 10-m class aperture and superior sensitivity (ii) broad range of spectral resolutions (iii) dedicated mode of operation (iv) long lifetime. MSE is technically and operationally optimized to excel at delivering high-quality spectra of faint targets, and as such it will explore the faint Universe that is beyond the grasp of smaller or general-purpose facilities. Examples include in- situ analysis of the chemical evolution of the most metal-deficient halo stars at ~100kpc, and statistical analysis of the broad line regions of high-redshift quasar populations through systematic reverberation mapping surveys. Collaborative opportunities between MSE and other facilities - LSST, WFIRST, Euclid, the SKA, etc. - are numerous, and no other facility comes near to providing the required follow-up capabilities for these projects. In this talk, I will discuss the scientific context and potential of MSE, specifically focussing on the derivation of the key science requirements for the facility. I will show how these requirements flow-down to technical subsystems to ensure MSE is optimised to become a forefront astronomical resource for the 2020s and beyond.

  17. Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc

    NASA Technical Reports Server (NTRS)

    Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Pettersson, Lars G. M.; Siegbahn, Per E. M.

    1989-01-01

    Spectroscopic results were determined for the ground and low-lying states of the oxides and sulfides of Mo and Tc, using the single-reference-based modified coupled pair functional method of Ahlrichs et al. (1985) and Chong et al. (1986) and the multireference-based state-averaged CASSCF/MRCI method. Spectroscopic constants, dipole moments, Mulliken populations, and radiative lifetimes were calculated for selected low-lying states of these molecular systems. The spectroscopy of the MoS and TcS molecules was found to be quite analogous to the corresponding oxides.

  18. Spectroscopic study of biologically active glasses

    NASA Astrophysics Data System (ADS)

    Szumera, M.; Wac?awska, I.; Mozgawa, W.; Sitarz, M.

    2005-06-01

    It is known that the chemical activity phenomenon is characteristic for some inorganic glasses and they are able to participate in biological processes of living organisms (plants, animals and human bodies). An example here is the selective removal of silicate-phosphate glass components under the influence of biological solutions, which has been applied in designing glasses acting as ecological fertilizers of controlled release rate of the nutrients for plants. The structure of model silicate-phosphate glasses containing the different amounts of the glass network formers, i.e. Ca 2+ and Mg 2+, as a binding components were studied. These elements besides other are indispensable of the normal growth of plants. In order to establish the function and position occupied by the particular components in the glass structure, the glasses were examined by FTIR spectroscopy (with spectra decomposition) and XRD methods. It has been found that the increasing amount of MgO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes systematically from a structure of the cristobalite type to a structure corresponding to forsterite type. Whilst the increasing content of CaO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes from a structure typical for cristobalite through one similar to the structure of calcium orthophosphate, to a structure corresponding to calcium silicates. The changing character of domains structure is the reason of different chemical activity of glasses.

  19. PRIMitive Asteroids Spectroscopic Survey – PRIMASS: First Results

    NASA Astrophysics Data System (ADS)

    de Leon, Julia; Pinilla-Alonso, Noemi; Campins, Humberto; Lorenzi, Vania; Licandro, Javier; Morate, David; Tanga, Paolo; Cellino, Alberto; Delbo, Marco

    2015-11-01

    NASA OSIRIS-REx and JAXA Hayabusa 2 sample-return missions have targeted two near-Earth asteroids: (101955) Bennu and (162173) 1999 JU3, respectively. These are primitive asteroids that are believed to originate in the inner belt, where five distinct sources have been identified: four primitive collisional families (Polana, Erigone, Sulamitis, and Clarissa), and a population of low-albedo and low-inclination background asteroids. Identifying and characterizing the populations from which these two NEAs might originate will enchance the science return of the two missions.With this main objective in mind, we initiated in 2010 a spectroscopic survey in the visible and the near-infrared to characterize the primitive collisional families in the inner belt and the low-albedo background population. This is the PRIMitive Asteroids Spectroscopic Survey – PRIMASS. So far we have obtained more than 200 spectra using telescopes located at different observatories. PRIMASS uses a variety of ground based facilities. Most of the spectra have been obtained using the 10.4m Gran Telescopio Canarias (GTC), and the 3.6m Telescopio Nazionale Galileo (TNG), both located at the El Roque de los Muchachos Observatory (La Palma, Spain), and the 3.0m NASA Infrared Telescope Facility on Mauna Kea (Hawai, USA).We present the first results from our on-going survey (de Leon et al. 2015; Pinilla-Alonso et al. 2015; Morate et al. 2015), focused on the Polana and the Erigone primitive families, with visible and near-infrared spectra of more than 200 objects, most of them with no previous spectroscopic data. Our survey is already the largest database of primitive asteroids spectra, and we keep obtaining data on the Sulamitis and the Clarissa families, as well as on the background low-albedo population.

  20. Are your Spectroscopic Data Being Used?

    NASA Astrophysics Data System (ADS)

    Gordon, Iouli E.; Rothman, Laurence S.; Wilzewski, Jonas

    2014-06-01

    Spectroscopy is an established and indispensable tool in science, industry, agriculture, medicine, surveillance, etc.. The potential user of spectral data, which is not available in HITRAN or other databases, searches the spectroscopy publications. After finding the desired publication, the user very often encounters the following problems: 1) They cannot find the data described in the paper. There can be many reasons for this: nothing is provided in the paper itself or supplementary material; the authors are not responding to any requests; the web links provided in the paper have long been broken; etc. 2) The data is presented in a reduced form, for instance through the fitted spectroscopic constants. While this is a long-standing practice among spectroscopists, there are numerous serious problems with this practice, such as users getting different energy and intensity values because of different representations of the solution to the Hamiltonian, or even just despairing of trying to generate usable line lists from the published constants. Properly providing the data benefits not only users but also the authors of the spectroscopic research. We will show that this increases citations to the spectroscopy papers and visibility of the research groups. We will also address the quite common issue when researchers obtain the data, but do not feel that they have time, interest or resources to write an article describing it. There are modern tools that would allow one to make these data available to potential users and still get credit for it. However, this is a worst case scenario recommendation, i.e., publishing the data in a peer-reviewed journal is still the preferred way. L. S. Rothman, I. E. Gordon, et al. "The HITRAN 2012 molecular spectroscopic database," JQSRT 113, 4-50 (2013).

  1. Content based image retrieval using unclean positive examples.

    PubMed

    Zhang, Jun; Ye, Lei

    2009-10-01

    Conventional content-based image retrieval (CBIR) schemes employing relevance feedback may suffer from some problems in the practical applications. First, most ordinary users would like to complete their search in a single interaction especially on the web. Second, it is time consuming and difficult to label a lot of negative examples with sufficient variety. Third, ordinary users may introduce some noisy examples into the query. This correspondence explores solutions to a new issue that image retrieval using unclean positive examples. In the proposed scheme, multiple feature distances are combined to obtain image similarity using classification technology. To handle the noisy positive examples, a new two-step strategy is proposed by incorporating the methods of data cleaning and noise tolerant classifier. The extensive experiments carried out on two different real image collections validate the effectiveness of the proposed scheme. PMID:19586822

  2. Vibrational spectroscopic study of fluticasone propionate

    NASA Astrophysics Data System (ADS)

    Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.

    2009-03-01

    Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.

  3. Spectroscopic Bogoliubov features near the unitary limit

    SciTech Connect

    Domanski, T.

    2011-08-15

    We analyze the single-particle excitation spectrum of the ultracold fermion atom system close to the unitary limit where there has been found experimental evidence for the Bogoliubov quasiparticles below as well as above the transition temperature T{sub c}. We consider the short-range correlations originating from the preformed pairs and try to discuss the experimental data adapting phenomenological self-energy previously used for description of the antinodal spectra of the underdoped cuprate superconductors. We show that this ansatz qualitatively accounts for the momentum-resolved rf spectroscopic data obtained for {sup 40}K atoms.

  4. The Gaia-ESO Public Spectroscopic Survey

    NASA Astrophysics Data System (ADS)

    Gilmore, G.; Randich, S.; Asplund, M.; Binney, J.; Bonifacio, P.; Drew, J.; Feltzing, S.; Ferguson, A.; Jeffries, R.; Micela, G.; Negueruela, I.; Prusti, T.; Rix, H.-W.; Vallenari, A.; Alfaro, E.; Allende-Prieto, C.; Babusiaux, C.; Bensby, T.; Blomme, R.; Bragaglia, A.; Flaccomio, E.; François, P.; Irwin, M.; Koposov, S.; Korn, A.; Lanzafame, A.; Pancino, E.; Paunzen, E.; Recio-Blanco, A.; Sacco, G.; Smiljanic, R.; Van Eck, S.; Walton, N.; Aden, D.; Aerts, C.; Affer, L.; Alcala, J.-M.; Altavilla, G.; Alves, J.; Antoja, T.; Arenou, F.; Argiroffi, C.; Asensio Ramos, A.; Bailer-Jones, C.; Balaguer-Nunez, L.; Bayo, A.; Barbuy, B.; Barisevicius, G.; Barrado y Navascues, D.; Battistini, C.; Bellas Velidis, I.; Bellazzini, M.; Belokurov, V.; Bergemann, M.; Bertelli, G.; Biazzo, K.; Bienayme, O.; Bland-Hawthorn, J.; Boeche, C.; Bonito, S.; Boudreault, S.; Bouvier, J.; Brandao, I.; Brown, A.; de Bruijne, J.; Burleigh, M.; Caballero, J.; Caffau, E.; Calura, F.; Capuzzo-Dolcetta, R.; Caramazza, M.; Carraro, G.; Casagrande, L.; Casewell, S.; Chapman, S.; Chiappini, C.; Chorniy, Y.; Christlieb, N.; Cignoni, M.; Cocozza, G.; Colless, M.; Collet, R.; Collins, M.; Correnti, M.; Covino, E.; Crnojevic, D.; Cropper, M.; Cunha, M.; Damiani, F.; David, M.; Delgado, A.; Duffau, S.; Edvardsson, B.; Eldridge, J.; Enke, H.; Eriksson, K.; Evans, N. W.; Eyer, L.; Famaey, B.; Fellhauer, M.; Ferreras, I.; Figueras, F.; Fiorentino, G.; Flynn, C.; Folha, D.; Franciosini, E.; Frasca, A.; Freeman, K.; Fremat, Y.; Friel, E.; Gaensicke, B.; Gameiro, J.; Garzon, F.; Geier, S.; Geisler, D.; Gerhard, O.; Gibson, B.; Gomboc, A.; Gomez, A.; Gonzalez-Fernandez, C.; Gonzalez Hernandez, J.; Gosset, E.; Grebel, E.; Greimel, R.; Groenewegen, M.; Grundahl, F.; Guarcello, M.; Gustafsson, B.; Hadrava, P.; Hatzidimitriou, D.; Hambly, N.; Hammersley, P.; Hansen, C.; Haywood, M.; Heber, U.; Heiter, U.; Held, E.; Helmi, A.; Hensler, G.; Herrero, A.; Hill, V.; Hodgkin, S.; Huelamo, N.; Huxor, A.; Ibata, R.; Jackson, R.; de Jong, R.; Jonker, P.; Jordan, S.; Jordi, C.; Jorissen, A.; Katz, D.; Kawata, D.; Keller, S.; Kharchenko, N.; Klement, R.; Klutsch, A.; Knude, J.; Koch, A.; Kochukhov, O.; Kontizas, M.; Koubsky, P.; Lallement, R.; de Laverny, P.; van Leeuwen, F.; Lemasle, B.; Lewis, G.; Lind, K.; Lindstrom, H. P. E.; Lobel, A.; Lopez Santiago, J.; Lucas, P.; Ludwig, H.; Lueftinger, T.; Magrini, L.; Maiz Apellaniz, J.; Maldonado, J.; Marconi, G.; Marino, A.; Martayan, C.; Martinez-Valpuesta, I.; Matijevic, G.; McMahon, R.; Messina, S.; Meyer, M.; Miglio, A.; Mikolaitis, S.; Minchev, I.; Minniti, D.; Moitinho, A.; Momany, Y.; Monaco, L.; Montalto, M.; Monteiro, M. J.; Monier, R.; Montes, D.; Mora, A.; Moraux, E.; Morel, T.; Mowlavi, N.; Mucciarelli, A.; Munari, U.; Napiwotzki, R.; Nardetto, N.; Naylor, T.; Naze, Y.; Nelemans, G.; Okamoto, S.; Ortolani, S.; Pace, G.; Palla, F.; Palous, J.; Parker, R.; Penarrubia, J.; Pillitteri, I.; Piotto, G.; Posbic, H.; Prisinzano, L.; Puzeras, E.; Quirrenbach, A.; Ragaini, S.; Read, J.; Read, M.; Reyle, C.; De Ridder, J.; Robichon, N.; Robin, A.; Roeser, S.; Romano, D.; Royer, F.; Ruchti, G.; Ruzicka, A.; Ryan, S.; Ryde, N.; Santos, N.; Sanz Forcada, J.; Sarro Baro, L. M.; Sbordone, L.; Schilbach, E.; Schmeja, S.; Schnurr, O.; Schoenrich, R.; Scholz, R.-D.; Seabroke, G.; Sharma, S.; De Silva, G.; Smith, M.; Solano, E.; Sordo, R.; Soubiran, C.; Sousa, S.; Spagna, A.; Steffen, M.; Steinmetz, M.; Stelzer, B.; Stempels, E.; Tabernero, H.; Tautvaisiene, G.; Thevenin, F.; Torra, J.; Tosi, M.; Tolstoy, E.; Turon, C.; Walker, M.; Wambsganss, J.; Worley, C.; Venn, K.; Vink, J.; Wyse, R.; Zaggia, S.; Zeilinger, W.; Zoccali, M.; Zorec, J.; Zucker, D.; Zwitter, T.; Gaia-ESO Survey Team

    2012-03-01

    The Gaia-ESO Public Spectroscopic Survey has begun and will obtain high quality spectroscopy of some 100000 Milky Way stars, in the field and in open clusters, down to magnitude 19, systematically covering all the major components of the Milky Way. This survey will provide the first homogeneous overview of the distributions of kinematics and chemical element abundances in the Galaxy. The motivation, organisation and implementation of the Gaia-ESO Survey are described, emphasising the complementarity with the ESA Gaia mission. Spectra from the very first observing run of the survey are presented.

  5. Asiago spectroscopic observation of four transients

    NASA Astrophysics Data System (ADS)

    Ochner, P.; Benetti, S.; Cappellaro, E.; Elias-Rosa, N.; Pastorello, A.; Tartaglia, L.; Terreran, G.; Tomasella, L.; Turatto, M.

    2015-08-01

    The Asiago Transient Classification Program (Tomasella et al. 2014, AN, 335, 841) reports the spectroscopic classification of PSN J23164332+3359476 in UGC 12474, discovered by C. Emmanouilidi; PS15bom in SDSS J232637.06-001723.0, discovered by the PS1 Science Consortium (Atel #7864); PSN J02484234+1418454 in UGC 2282, discovered by S. Leonini, M. Conti, P. Rosi, L.M. Tinjaca Ramirez and G. Guerrini of the Italian Supernovae Search Project (ISSP); and ASASSN-15mr, discovered by the All Sky Automated Survey for SuperNovae (ASAS-SN; ATel #7811).

  6. Toward a Spectroscopic Census of White Dwarfs within 40 pc of the Sun

    NASA Astrophysics Data System (ADS)

    Limoges, M.-M.; Lépine, S.; Bergeron, P.

    2013-05-01

    We present the preliminary results of a survey aimed at significantly increasing the range and completeness of the local census of spectroscopically confirmed white dwarfs. The current census of nearby white dwarfs is reasonably complete only to about 20 pc of the Sun, a volume that includes around 130 white dwarfs, a sample too small for detailed statistical analyses. This census is largely based on follow-up investigations of stars with very large proper motions. We describe here the basis of a method that will lead to a catalog of white dwarfs within 40 pc of the Sun and north of the celestial equator, thus increasing by a factor of eight the extent of the northern sky census. White dwarf candidates are identified from the SUPERBLINK proper motion database, allowing us to investigate stars down to a proper motion limit ? > 40 mas yr-1, while minimizing the kinematic bias for nearby objects. The selection criteria and distance estimates are based on a combination of color-magnitude and reduced proper motion diagrams. Our follow-up spectroscopic observation campaign has so far uncovered 193 new white dwarfs, among which we identify 127 DA (including 9 DA+dM and 4 magnetic), 1 DB, 56 DC, 3 DQ, and 6 DZ stars. We perform a spectroscopic analysis on a subsample of 84 DAs, and provide their atmospheric parameters. In particular, we identify 11 new white dwarfs with spectroscopic distances within 25 pc of the Sun, including five candidates to the D < 20 pc subset.

  7. Spectroscopic Applications of State-Selected Sympathetically-Cooled Molecular Ions

    NASA Astrophysics Data System (ADS)

    Tong, Xin; Germann, Matthias; Willitsch, Stefan

    2012-06-01

    Cold molecular ions prepared by sympathetic cooling with laser-cooled ions in an ion trap represent attractive systems for new spectroscopic experiments. The long trapping times (up to hours) and state lifetimes (up to minutes) in an almost perturbation-free environment enable the long interaction times required for the study of forbidden spectroscopic transitions which have not been accessible before in molecular ions. Here, we present a proof-of-principle experiment for the investigation of dipole-forbidden infrared transitions in cold N{_2^+} ions using quantum-cascade-laser technology in combination with action spectroscopy. Because sympathetic-cooling experiments typically use small ensembles of tens to hundreds of ions, the confinement of their population into a single quantum state is essential to improve the sensitivity of our experiments. This is achieved by state-selective generation of the ions using threshold photoionization followed by sympathetic cooling. Finally, we discuss the experimental requirements for performing highly sensitive spectroscopic measurements on trapped, cold molecular ions and present an outlook on current developments which employ quantum-logic methods for non-destructive spectroscopic studies on single sympathetically cold molecular ions. S. Willitsch, M. Bell, A. Gingell and T. P. Softley Phys. Chem. Chem. Phys. 10, 7200 2008. X. Tong, A. Winney and S. Willitsch Phys. Rev. Lett. 105, 143002 2010. X. Tong, D. Wild and S. Willitsch Phys. Rev. A 83, 023415 2011. J. Mur-Petit, J. J. Carcia-Ripoll and S. Willitsch et al. Phys. Rev. A 85, 022308 2012.

  8. Space physics education via examples in the undergraduate physics curriculum

    NASA Astrophysics Data System (ADS)

    Martin, R.; Holland, D. L.

    2011-12-01

    The field of space physics is rich with examples of basic physics and analysis techniques, yet it is rarely seen in physics courses or textbooks. As space physicists in an undergraduate physics department we like to use research to inform teaching, and we find that students respond well to examples from magnetospheric science. While we integrate examples into general education courses as well, this talk will focus on physics major courses. Space physics examples are typically selected to illustrate a particular concept or method taught in the course. Four examples will be discussed, from an introductory electricity and magnetism course, a mechanics/nonlinear dynamics course, a computational physics course, and a plasma physics course. Space physics provides examples of many concepts from introductory E&M, including the application of Faraday's law to terrestrial magnetic storm effects and the use of the basic motion of charged particles as a springboard to discussion of the inner magnetosphere and the aurora. In the mechanics and nonlinear dynamics courses, the motion of charged particles in a magnetotail current sheet magnetic field is treated as a Newtonian dynamical system, illustrating the Poincaré surface-of-section technique, the partitioning of phase space, and the KAM theorem. Neural network time series analysis of AE data is used as an example in the computational physics course. Finally, among several examples, current sheet particle dynamics is utilized in the plasma physics course to illustrate the notion of adiabatic/guiding center motion and the breakdown of the adiabatic approximation. We will present short descriptions of our pedagogy and student assignments in this "backdoor" method of space physics education.

  9. The generation of pseudo VSP data: Field data example

    SciTech Connect

    Ala`i, R.; Wapenaar, C.P.A.

    1994-12-31

    In this paper the authors review the method for the generation of VSP data from seismic surface measurements, the result being called the Pseudo VSP. A method is introduced for the verification of the correctness of the macro model by means of the Pseudo VSP generation technique (two-way wave field extrapolation operators). The Pseudo VSP generation method is a new method for the transformation with a numerical procedure of surface seismic data into vertical seismic profiles (VSP). The main objective of this paper is to present some examples of the Pseudo VSP method and its value in interpretation aspects on the Marmousi dataset and on field data.

  10. Analysis of Urinary Calculi Using Infrared Spectroscopic Imaging

    NASA Astrophysics Data System (ADS)

    Sablinskas, Valdas; Lesciute, Daiva; Hendrixson, Vaiva

    2009-06-01

    Kidney stone disease is a cosmopolitan disease, occurring in both industrialized and developing countries and mainly affecting adults aged 2060 years. The formation of kidney stones is a process that includes many factors. Its primary and contributing pathogenic factors are genetic, nutritional and environmental, but also include personal habits. Information about the chemical structure of kidney stones is of great importance to the treatment of the kidney diseases. The usefulness of such information was first recognized in early 1950s. Analysis of urinary stones by various chemical methods, polarization microscopy, x-ray diffraction, porosity determination, solid phase NMR, and thermo analytical procedures have been widely used. Unfortunately, no one method is sufficient to provide all the clinically useful information about the structure and composition of the stones. Infrared spectroscopy can be considered a relatively new method of kidney stone analysis. It allows to identify any organic or inorganic molecules the constituents of kidney stones. So far this method had never been used to collect information about kidney stone component patterns in Lithuania. Since no epidemiological studies have been performed in this field, the medical treatment of kidney stone disease is empirical and often ineffective in hospitals around the country. The aim of this paper is to present some results of analysis of kidney stones extracted from local patients using FTIR spectroscopical microscopy.

  11. Three dimensional nuclear magnetic resonance spectroscopic imaging of sodium ions using stochastic excitation and oscillating gradients

    SciTech Connect

    Frederick, B.deB. |

    1994-12-01

    Nuclear magnetic resonance (NMR) spectroscopic imaging of {sup 23}Na holds promise as a non-invasive method of mapping Na{sup +} distributions, and for differentiating pools of Na{sup +} ions in biological tissues. However, due to NMR relaxation properties of {sup 23}Na in vivo, a large fraction of Na{sup +} is not visible with conventional NMR imaging methods. An alternate imaging method, based on stochastic excitation and oscillating gradients, has been developed which is well adapted to measuring nuclei with short T{sub 2}. Contemporary NMR imaging techniques have dead times of up to several hundred microseconds between excitation and sampling, comparable to the shortest in vivo {sup 23}Na T{sub 2} values, causing significant signal loss. An imaging strategy based on stochastic excitation has been developed which greatly reduces experiment dead time by reducing peak radiofrequency (RF) excitation power and using a novel RF circuit to speed probe recovery. Continuously oscillating gradients are used to eliminate transient eddy currents. Stochastic {sup 1}H and {sup 23}Na spectroscopic imaging experiments have been performed on a small animal system with dead times as low as 25{mu}s, permitting spectroscopic imaging with 100% visibility in vivo. As an additional benefit, the encoding time for a 32x32x32 spectroscopic image is under 30 seconds. The development and analysis of stochastic NMR imaging has been hampered by limitations of the existing phase demodulation reconstruction technique. Three dimensional imaging was impractical due to reconstruction time, and design and analysis of proposed experiments was limited by the mathematical intractability of the reconstruction method. A new reconstruction method for stochastic NMR based on Fourier interpolation has been formulated combining the advantage of a several hundredfold reduction in reconstruction time with a straightforward mathematical form.

  12. Lattice Universe: examples and problems

    E-print Network

    Maxim Brilenkov; Maxim Eingorn; Alexander Zhuk

    2015-05-23

    We consider lattice Universes with spatial topologies $T\\times T\\times T$, $\\; T\\times T\\times R\\; $ and $\\; T\\times R\\times R$. In the Newtonian limit of General Relativity, we solve the Poisson equation for the gravitational potential in the enumerated models. In the case of point-like massive sources in the $T\\times T\\times T$ model, we demonstrate that the gravitational potential has no definite values on the straight lines joining identical masses in neighboring cells, i.e. at points where masses are absent. Clearly, this is a nonphysical result since the dynamics of cosmic bodies is not determined in such a case. The only way to avoid this problem and get a regular solution at any point of the cell is the smearing of these masses over some region. Therefore, the smearing of gravitating bodies in $N$-body simulations is not only a technical method but also a physically substantiated procedure. In the cases of $\\; T\\times T\\times R\\; $ and $\\; T\\times R\\times R$ topologies, there is no way to get any physically reasonable and nontrivial solution. The only solutions we can get here are the ones which reduce these topologies to the $T\\times T\\times T$ one.

  13. Infrared Spectroscopic Imaging: The Next Generation

    PubMed Central

    Bhargava, Rohit

    2013-01-01

    Infrared (IR) spectroscopic imaging seemingly matured as a technology in the mid-2000s, with commercially successful instrumentation and reports in numerous applications. Recent developments, however, have transformed our understanding of the recorded data, provided capability for new instrumentation, and greatly enhanced the ability to extract more useful information in less time. These developments are summarized here in three broad areas— data recording, interpretation of recorded data, and information extraction—and their critical review is employed to project emerging trends. Overall, the convergence of selected components from hardware, theory, algorithms, and applications is one trend. Instead of similar, general-purpose instrumentation, another trend is likely to be diverse and application-targeted designs of instrumentation driven by emerging component technologies. The recent renaissance in both fundamental science and instrumentation will likely spur investigations at the confluence of conventional spectroscopic analyses and optical physics for improved data interpretation. While chemometrics has dominated data processing, a trend will likely lie in the development of signal processing algorithms to optimally extract spectral and spatial information prior to conventional chemometric analyses. Finally, the sum of these recent advances is likely to provide unprecedented capability in measurement and scientific insight, which will present new opportunities for the applied spectroscopist. PMID:23031693

  14. Spectroscopic Modeling of Single Element Plasma

    SciTech Connect

    Ghomeishi, Mostafa; Yap, S. L.; Wong, C. S.; Saboohi, S.; Chan, L. S.

    2011-03-30

    A strategy for spectroscopic analysis of single element plasmas is through modeling. An experimental investigation or generation of a specified emission spectrum can be attempted based on the modeling results which are currently under investigating by many researchers in the world. In the emission spectroscopy, the K-shell emission is more interesting than emissions from other shells due to their unique EUV and SXR frequencies that can be applied in various scientific and industrial applications. Population information of our model is based on a steady state kinetic code which is calculated for a given electron temperature and an estimated electron density. Thus for each single element plasma it needs large amounts of experimental or theoretical database. Depending on the parameter of the plasma, theories based on local thermodynamic equilibrium (LTE) and non-LTE are considered. In the non-LTE case, the Corona model is used and the total absolute number densities are calculated based on the ion densities that are related to the electron density corresponds to the mean charge of the ions. The spectra generated by the model can then be compared with spectroscopic data obtained experimentally.

  15. The Gemini Cluster Astrophysics Spectroscopic Survey (GCLASS)

    NASA Astrophysics Data System (ADS)

    Wilson, Gillian; Yee, Howard; Muzzin, Adam; Balogh, Micheal; Demarco, Ricardo; Ellingson, Erica; Gardner, Jonathan; Gilbank, David; Gladders, Mike; Hoekstra, Henk; Lacy, Mark; Majumdar, Subhabrata; Surace, Jason; Webb, Tracy; Yan, Renbin

    2009-02-01

    We propose an extensive spectroscopic survey using GMOS of 10 rich clusters at z 1.1 drawn from the SpARCS IR cluster survey. These data will be used in conjunction with multiwavelength optical/NIR/MIR photometry to study the SFRs, stellar masses, merger rates, and dynamics of galaxies in high-redshift, high-density environments. This project will be the first to use a homogeneously-selected sample of clusters at z > 1, and will build upon the extensive spectroscopic datasets collected by the CNOC1/MORPHS and RCS/EDiSCS surveys at z=0.3 and z=0.7 respectively, providing complementary observations at the highest redshift still observable within the optical window. These data will also be used to study dynamics of clusters during their most active accretion phase, and to determine velocity dispersions, which will allow the first calibration of a mass-richness relation for clusters at z > 1. This project takes advantage of the unique microslit capability of GMOS in band-shuffle mode which allows the compact placement of up to 40 slits in only a 1.7' area. This capability makes GMOS 5 times more efficient than Keck/DEIMOS or VLT/FORS2 at obtaining redshifts within the cluster virial radius at z > 1.

  16. EPSILON AURIGAE: AN IMPROVED SPECTROSCOPIC ORBITAL SOLUTION

    SciTech Connect

    Stefanik, Robert P.; Torres, Guillermo; Lovegrove, Justin; Latham, David W.; Zajac, Joseph; Pera, Vivian E.; Mazeh, Tsevi

    2010-03-15

    A rare eclipse of the mysterious object {epsilon} Aurigae will occur in 2009-2011. We report an updated single-lined spectroscopic solution for the orbit of the primary star based on 20 years of monitoring at the CfA, combined with historical velocity observations dating back to 1897. There are 518 new CfA observations obtained between 1989 and 2009. Two solutions are presented. One uses the velocities outside the eclipse phases together with mid-times of previous eclipses, from photometry dating back to 1842, which provide the strongest constraint on the ephemeris. This yields a period of 9896.0 {+-} 1.6 days (27.0938 {+-} 0.0044 years) with a velocity semi-amplitude of 13.84 {+-} 0.23 km s{sup -1} and an eccentricity of 0.227 {+-} 0.011. The middle of the current ongoing eclipse predicted by this combined fit is JD 2,455,413.8 {+-} 4.8, corresponding to 2010 August 5. If we use only the radial velocities, we find that the predicted middle of the current eclipse is nine months earlier. This would imply that the gravitating companion is not the same as the eclipsing object. Alternatively, the purely spectroscopic solution may be biased by perturbations in the velocities due to the short-period oscillations of the supergiant.

  17. Spectroscopic enhancement in nanoparticles embedded glasses

    SciTech Connect

    Sahar, M. R. Ghoshal, S. K.

    2014-09-25

    This presentation provides an overview of the recent progress in the enhancement of the spectroscopic characteristics of the glass embedded with nanoparticles (NPs). Some of our research activities with few significantly new results are highlighted and facilely analyzed. The science and technology dealing with the manipulation of the physical properties of rare earth doped inorganic glasses by embedding metallic NPs or nanoclusters produce the so-called 'nanoglass'. Meanwhile, the spectroscopic enhancement relates the intensity of the luminescence measured at certain transition. The enhancement which expectedly due to the 'plasmonics wave' (referring to the coherent coupling of photons to free electron oscillations called plasmon) occurs at the interface between a conductor and a dielectric. Plasmonics being an emerging concept in advanced optical material of nanophotonics has given this material the ability to exploit the optical response at nanoscale and opened up a new avenue in metal-based glass optics. There is a vast array of plasmonic NPs concepts yet to be explored, with applications spanning solar cells, (bio) sensing, communications, lasers, solid-state lighting, waveguides, imaging, optical data transfer, display and even bio-medicine. Localized surface plasmon resonance (LSPR) can enhance the optical response of nanoglass by orders of magnitude as observed. The luminescence enhancement and surface enhanced Raman scattering (SERS) are new paradigm of research. The enhancement of luminescence due to the influence of metallic NPs is the recurring theme of this paper.

  18. Active learning in the presence of unlabelable examples

    NASA Technical Reports Server (NTRS)

    Mazzoni, Dominic; Wagstaff, Kiri

    2004-01-01

    We propose a new active learning framework where the expert labeler is allowed to decline to label any example. This may be necessary because the true label is unknown or because the example belongs to a class that is not part of the real training problem. We show that within this framework, popular active learning algorithms (such as Simple) may perform worse than random selection because they make so many queries to the unlabelable class. We present a method by which any active learning algorithm can be modified to avoid unlabelable examples by training a second classifier to distinguish between the labelable and unlabelable classes. We also demonstrate the effectiveness of the method on two benchmark data sets and a real-world problem.

  19. Spectroscopic studies of carbon impurities in PISCES-A

    SciTech Connect

    Ra, Y.; Hirooka, Y.; Leung, W.K.; Conn, R.W. . Inst. of Plasma and Fusion Research); Pospieszczyk, A. . Inst. fuer Plasmaphysik)

    1989-08-01

    The graphite used for the limiter of the tokamak reactor produces carbon-containing molecular impurities as a result of the interactions with the edge plasma. The behavior of these molecular impurities has been studied using emission spectroscopy. The present study includes: finding molecular bands and atomic lines in the visible spectral range which can be used for the study of the molecular impurities, studying the breakup processes of the molecular impurities on their way from the source into the plasma, developing a spectroscopic diagnostic method for the absolute measurement of the molecular impurity flux resulting from graphite erosion. For these studies, carbon-containing molecules such as CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and CO{sub 2} were injected into the tokamak-boundary,like plasma generated by PISCES-A. The spectrograms of these gases were taken. Many useful bands and lines were determined from the spectrograms. The breakup processes of these gases were studied by observing the spatial profiles of the emission of the molecules and their radicals for different plasma conditions. For the absolute measurement of the eroded molecular impurity flux, the photon efficiency of the lines and bands were found by measuring the absolute number of the emitted photons and injected gas molecules. The chemical sputtering yield of graphite by hydrogen plasma was spectroscopically measured using the previously obtained photon efficiencies. It showed good agreement with results obtained by weight loss measurements. 16 refs., 7 figs., 1 tab.

  20. Arsenate adsorption on ruthenium oxides: A spectroscopic and kinetic investigation

    SciTech Connect

    Luxton, Todd P.; Eick, Matthew J.; Scheckel, Kirk G.

    2008-12-08

    Arsenate adsorption on amorphous (RuO{sub 2} {center_dot} 1.1H{sub 2}O) and crystalline (RuO{sub 2}) ruthenium oxides was evaluated using spectroscopic and kinetic methods to elucidate the adsorption mechanism. Extended X-ray absorption fine structure spectroscopy (EXAFS) was used to determine the local coordination environment of adsorbed arsenate. Additionally, pressure-jump (p-jump) relaxation spectroscopy was used to investigate the kinetics of arsenate adsorption/desorption on ruthenium oxides. Chemical relaxations resulting from the induced pressure change were monitored via electrical conductivity detection. EXAFS data were collected for two initial arsenate solution concentrations, 3 and 33 mM at pH 5. The collected spectra indicated a similar coordination environment for arsenate adsorbed to RuO{sub 2} {center_dot} 1.1H{sub 2}O for both arsenate concentrations. In contrast the EXAFS spectra of RuO{sub 2} indicated differences in the local coordination environments for the crystalline material with increasing arsenate concentration. Data analysis indicated that both mono- and bidentate surfaces complexes were present on both RuO{sub 2} {center_dot} 1.1H{sub 2}O and RuO{sub 2}. Relaxation spectra from the pressure-jump experiments of both ruthenium oxides resulted in a double relaxation event. Based on the relaxation spectra, a two step reaction mechanism for arsenate adsorption is proposed resulting in the formation of a bidentate surface complex. Analysis of the kinetic and spectroscopic data suggested that while there were two relaxation events, arsenate adsorbed to ruthenium oxide surfaces through both mono- and bidentate surface complexes.

  1. Spectroscopic versus Photometric Metallicities: Milky Way Dwarf Spheroidal Companions as a Test Case

    E-print Network

    Lianou, Sophia; Koch, Andreas

    2011-01-01

    Aims. The method of deriving photometric metallicities using red giant branch stars is applied to resolved stellar populations under the common assumption that they mainly consist of single-age old stellar populations. We explore the effect of the presence of mixed-age stellar populations on deriving photometric metallicities. Methods. We use photometric data sets for the five Galactic dwarf spheroidals Sculptor, Sextans, Carina, Fornax, and Leo II in order to derive their photometric metallicity distribution functions from their resolved red giant branches using isochrones of the Dartmouth Stellar Evolutionary Database. We compare the photometric metallicities with published spectroscopic metallicities based on the analysis of the near-infrared Ca triplet (Ca T), both on the metallicity scale of Carretta & Gratton and on the scale defined by the Dartmouth isochrones. In addition, we compare the photometric metallicities with published spectroscopic metallicities based on spectral synthesis and medium-res...

  2. Spectroscopic analysis of pharmaceutical formulations through the use of chemometric tools

    NASA Astrophysics Data System (ADS)

    Ornelas-Soto, N.; Barbosa-García, O.; Meneses-Nava, M.; Ramos-Ortíz, G.; Pichardo-Molina, J.; Maldonado, J. L.; Contreras, U.; López-Martínez, L.; López-de-Alba, P.; López-Barajas, F.

    2009-09-01

    In this work, fast and reliable spectroscopic methods in combination with chemometric tools were developed for simultaneous determination of Acetylsalicylic Acid, Acetaminophen and Caffeine in commercial formulations. For the first-order multivariate calibration method (PLS-1), calibration and validation sets were constructed with 23 and 10 samples respectively according to a central composite design. The Micro-Raman, FTIR-HATR and UV absorption spectra in the region of 100-2000 cm-1, 400-4400 cm-1 and 200-350 nm, respectively, were recorded. The % REP's (Percentage of relative error of prediction) was less than 18 for all used spectroscopic techniques. Subsequently, commercial pharmaceutical samples were analyzed with percentage of recovery between 90 and 117% for the three compounds.

  3. Spectroscopic investigations on glasses, glass-ceramics and ceramics developed for nuclear waste immobilization

    NASA Astrophysics Data System (ADS)

    Caurant, D.

    2014-05-01

    Highly radioactive nuclear waste must be immobilized in very durable matrices such as glasses, glass-ceramics and ceramics in order to avoid their dispersion in the biosphere during their radioactivity decay. In this paper, we present various examples of spectroscopic investigations (optical absorption, Raman, NMR, EPR) performed to study the local structure of different kinds of such matrices used or envisaged to immobilize different kinds of radioactive wastes. A particular attention has been paid on the incorporation and the structural role of rare earths—both as fission products and actinide surrogates—in silicate glasses and glass-ceramics. An example of structural study by EPR of a ceramic (hollandite) irradiated by electrons (to simulate the effect of the ?-irradiation of radioactive cesium) is also presented.

  4. Ensemble learning with active example selection for imbalanced biomedical data classification.

    PubMed

    Oh, Sangyoon; Lee, Min Su; Zhang, Byoung-Tak

    2011-01-01

    In biomedical data, the imbalanced data problem occurs frequently and causes poor prediction performance for minority classes. It is because the trained classifiers are mostly derived from the majority class. In this paper, we describe an ensemble learning method combined with active example selection to resolve the imbalanced data problem. Our method consists of three key components: 1) an active example selection algorithm to choose informative examples for training the classifier, 2) an ensemble learning method to combine variations of classifiers derived by active example selection, and 3) an incremental learning scheme to speed up the iterative training procedure for active example selection. We evaluate the method on six real-world imbalanced data sets in biomedical domains, showing that the proposed method outperforms both the random under sampling and the ensemble with under sampling methods. Compared to other approaches to solving the imbalanced data problem, our method excels by 0.03-0.15 points in AUC measure. PMID:20876935

  5. Evaluation of burn severity in vivo in a mouse model using spectroscopic optical coherence tomography.

    PubMed

    Zhao, Yang; Maher, Jason R; Kim, Jina; Selim, Maria Angelica; Levinson, Howard; Wax, Adam

    2015-09-01

    Clinical management of burn injuries depends upon an accurate assessment of the depth of the wound. Current diagnostic methods rely primarily on subjective visual inspection, which can produce variable results. In this study, spectroscopic optical coherence tomography was used to objectively evaluate burn injuries in vivo in a mouse model. Significant spectral differences were observed and correlated with the depth of the injury as determined by histopathology. The relevance of these results to clinical burn management in human tissues is discussed. PMID:26417505

  6. Evaluation of burn severity in vivo in a mouse model using spectroscopic optical coherence tomography

    PubMed Central

    Zhao, Yang; Maher, Jason R.; Kim, Jina; Selim, Maria Angelica; Levinson, Howard; Wax, Adam

    2015-01-01

    Clinical management of burn injuries depends upon an accurate assessment of the depth of the wound. Current diagnostic methods rely primarily on subjective visual inspection, which can produce variable results. In this study, spectroscopic optical coherence tomography was used to objectively evaluate burn injuries in vivo in a mouse model. Significant spectral differences were observed and correlated with the depth of the injury as determined by histopathology. The relevance of these results to clinical burn management in human tissues is discussed. PMID:26417505

  7. Least Squares Fitting of Polynomials and Exponentials, with Programing Examples.

    ERIC Educational Resources Information Center

    Rolfe, Timothy J.

    1982-01-01

    A brief introduction to the broad field of curve-fitting is provided to help explain the reasoning behind least-squares data fitting, and also to provide useful equations for two functional forms of interest in chemistry. Appendices give program examples written in Fortran and detail the method of Guggenheim. (MP)

  8. Psychological Factors Affecting Medical Students' Learning with Erroneous Worked Examples

    ERIC Educational Resources Information Center

    Klopp, Eric; Stark, Robin; Kopp, Veronika; Fischer, Martin R.

    2013-01-01

    The acquisition of diagnostic competence is seen as a major goal during the course of study in medicine. One innovative method to foster this goal is problem-based learning with erroneous worked examples provided in a computer learning environment. The present study explores the relationship of attitudinal, emotional and cognitive factors for…

  9. THE APOKASC CATALOG: AN ASTEROSEISMIC AND SPECTROSCOPIC JOINT SURVEY OF TARGETS IN THE KEPLER FIELDS

    SciTech Connect

    Pinsonneault, Marc H.; Epstein, Courtney; Johnson, Jennifer A.; Elsworth, Yvonne; Chaplin, William J.; Hekker, Saskia; Silva Aguirre, Victor; Stello, Dennis; Mészáros, Sz.; García, Rafael A.; Beck, Paul; Mathur, Savita; García Pérez, Ana; Girardi, Léo; Basu, Sarbani; Shetrone, Matthew; Allende Prieto, Carlos; Beers, Timothy C.; and others

    2015-01-01

    We present the first APOKASC catalog of spectroscopic and asteroseismic properties of 1916 red giants observed in the Kepler fields. The spectroscopic parameters provided from the Apache Point Observatory Galactic Evolution Experiment project are complemented with asteroseismic surface gravities, masses, radii, and mean densities determined by members of the Kepler Asteroseismology Science Consortium. We assess both random and systematic sources of error and include a discussion of sample selection for giants in the Kepler fields. Total uncertainties in the main catalog properties are of the order of 80 K in T {sub eff}, 0.06 dex in [M/H], 0.014 dex in log g, and 12% and 5% in mass and radius, respectively; these reflect a combination of systematic and random errors. Asteroseismic surface gravities are substantially more precise and accurate than spectroscopic ones, and we find good agreement between their mean values and the calibrated spectroscopic surface gravities. There are, however, systematic underlying trends with T {sub eff} and log g. Our effective temperature scale is between 0 and 200 K cooler than that expected from the infrared flux method, depending on the adopted extinction map, which provides evidence for a lower value on average than that inferred for the Kepler Input Catalog (KIC). We find a reasonable correspondence between the photometric KIC and spectroscopic APOKASC metallicity scales, with increased dispersion in KIC metallicities as the absolute metal abundance decreases, and offsets in T {sub eff} and log g consistent with those derived in the literature. We present mean fitting relations between APOKASC and KIC observables and discuss future prospects, strengths, and limitations of the catalog data.

  10. The APOKASC Catalog: An Asteroseismic and Spectroscopic Joint Survey of Targets in the Kepler Fields

    NASA Astrophysics Data System (ADS)

    Pinsonneault, Marc H.; Elsworth, Yvonne; Epstein, Courtney; Hekker, Saskia; Mészáros, Sz.; Chaplin, William J.; Johnson, Jennifer A.; García, Rafael A.; Holtzman, Jon; Mathur, Savita; García Pérez, Ana; Silva Aguirre, Victor; Girardi, Léo; Basu, Sarbani; Shetrone, Matthew; Stello, Dennis; Allende Prieto, Carlos; An, Deokkeun; Beck, Paul; Beers, Timothy C.; Bizyaev, Dmitry; Bloemen, Steven; Bovy, Jo; Cunha, Katia; De Ridder, Joris; Frinchaboy, Peter M.; García-Hernández, D. A.; Gilliland, Ronald; Harding, Paul; Hearty, Fred R.; Huber, Daniel; Ivans, Inese; Kallinger, Thomas; Majewski, Steven R.; Metcalfe, Travis S.; Miglio, Andrea; Mosser, Benoit; Muna, Demitri; Nidever, David L.; Schneider, Donald P.; Serenelli, Aldo; Smith, Verne V.; Tayar, Jamie; Zamora, Olga; Zasowski, Gail

    2014-12-01

    We present the first APOKASC catalog of spectroscopic and asteroseismic properties of 1916 red giants observed in the Kepler fields. The spectroscopic parameters provided from the Apache Point Observatory Galactic Evolution Experiment project are complemented with asteroseismic surface gravities, masses, radii, and mean densities determined by members of the Kepler Asteroseismology Science Consortium. We assess both random and systematic sources of error and include a discussion of sample selection for giants in the Kepler fields. Total uncertainties in the main catalog properties are of the order of 80 K in T eff, 0.06 dex in [M/H], 0.014 dex in log g, and 12% and 5% in mass and radius, respectively; these reflect a combination of systematic and random errors. Asteroseismic surface gravities are substantially more precise and accurate than spectroscopic ones, and we find good agreement between their mean values and the calibrated spectroscopic surface gravities. There are, however, systematic underlying trends with T eff and log g. Our effective temperature scale is between 0 and 200 K cooler than that expected from the infrared flux method, depending on the adopted extinction map, which provides evidence for a lower value on average than that inferred for the Kepler Input Catalog (KIC). We find a reasonable correspondence between the photometric KIC and spectroscopic APOKASC metallicity scales, with increased dispersion in KIC metallicities as the absolute metal abundance decreases, and offsets in T eff and log g consistent with those derived in the literature. We present mean fitting relations between APOKASC and KIC observables and discuss future prospects, strengths, and limitations of the catalog data.

  11. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    SciTech Connect

    Gottlieb, C.A.; Thaddeus, P.

    1993-12-01

    Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

  12. Obtaining the Electron Angular Momentum Coupling Spectroscopic Terms, jj

    ERIC Educational Resources Information Center

    Orofino, Hugo; Faria, Roberto B.

    2010-01-01

    A systematic procedure is developed to obtain the electron angular momentum coupling (jj) spectroscopic terms, which is based on building microstates in which each individual electron is placed in a different m[subscript j] "orbital". This approach is similar to that used to obtain the spectroscopic terms under the Russell-Saunders (LS) coupling…

  13. Spectroscopic Signature of Aging in (delta)-Pu(Ga)

    SciTech Connect

    Chung, B W; Schwartz, A J; Ebbinghaus, B B; Fluss, M J; Haslam, J J; Blobaum, K M; Tobin, J G

    2005-04-15

    Resonant Photoemission, a variant of Photoelectron Spectroscopy, has been demonstrated to have sensitivity to aging of Pu samples. The spectroscopic results are correlated with resistivity measurements and are shown to be the fingerprint of mesoscopic or nanoscale internal damage in the Pu physical structure. This means that a spectroscopic signature of internal damage due to aging in Pu has been established.

  14. Resolving Spectral Lines with a Periscope-Type DVD Spectroscope

    ERIC Educational Resources Information Center

    Wakabayashi, Fumitaka

    2008-01-01

    A new type of DVD spectroscope, the periscope type, is described and the numerical analysis of the observed emission and absorption spectra is demonstrated. A small and thin mirror is put inside and an eighth part of a DVD is used as a grating. Using this improved DVD spectroscope, one can observe and photograph visible spectra more easily and…

  15. Wide double stars - I. The spectroscopic binaries: Double stars with wide separations in the AGK3 - I. The components that are themselves spectroscopic binaries

    E-print Network

    Halbwachs, Jean-Louis; Udry, Stéphane

    2011-01-01

    Wide binaries are tracers of the gravity field of the Galaxy, but their study requires some caution. A large list of common proper motion stars selected from the AGK3 were monitored with the CORAVEL spectrovelocimeter, in order to prepare a sample of physical binaries with very wide separations. Sixty-six stars received special attention, since their RV seemed to be variable. These stars were monitored over several years in order to derive the elements of their spectroscopic orbits. In addition, 10 of them received accurate RV measurements from the SOPHIE spectrograph of the T193 telescope at the Observatory of Haute-Provence. For deriving the orbital elements of double-lined spectroscopic binaries (SB2), a new method was applied, which assumed that the RV of blended measurements are linear combinations of the RV of the components. Thirteen SB2 orbits were thus calculated. The orbital elements were eventually obtained for 52 spectroscopic binaries (SB), two of them making a triple system. Forty SB received th...

  16. Spectroscopic Sleuthing. An Introduction to Forensic Science.

    ERIC Educational Resources Information Center

    Zdravkovich, Vera; Cunniff, Patricia A.

    1991-01-01

    Described is a program in which students learn about spectroscopy and instrumentation to solve a chemical forensic mystery. Infrared and nuclear magnetic resonance (NMR) spectroscopy, refractometry, and chromatographic techniques were used. An example of a mystery case is included. (KR)

  17. Comparative evaluation of spectroscopic models using different multivariate statistical tools in a multicancer scenario

    NASA Astrophysics Data System (ADS)

    Ghanate, A. D.; Kothiwale, S.; Singh, S. P.; Bertrand, Dominique; Krishna, C. Murali

    2011-02-01

    Cancer is now recognized as one of the major causes of morbidity and mortality. Histopathological diagnosis, the gold standard, is shown to be subjective, time consuming, prone to interobserver disagreement, and often fails to predict prognosis. Optical spectroscopic methods are being contemplated as adjuncts or alternatives to conventional cancer diagnostics. The most important aspect of these approaches is their objectivity, and multivariate statistical tools play a major role in realizing it. However, rigorous evaluation of the robustness of spectral models is a prerequisite. The utility of Raman spectroscopy in the diagnosis of cancers has been well established. Until now, the specificity and applicability of spectral models have been evaluated for specific cancer types. In this study, we have evaluated the utility of spectroscopic models representing normal and malignant tissues of the breast, cervix, colon, larynx, and oral cavity in a broader perspective, using different multivariate tests. The limit test, which was used in our earlier study, gave high sensitivity but suffered from poor specificity. The performance of other methods such as factorial discriminant analysis and partial least square discriminant analysis are at par with more complex nonlinear methods such as decision trees, but they provide very little information about the classification model. This comparative study thus demonstrates not just the efficacy of Raman spectroscopic models but also the applicability and limitations of different multivariate tools for discrimination under complex conditions such as the multicancer scenario.

  18. Automatic placement of outer volume suppression slices in MR spectroscopic imaging of the human brain.

    PubMed

    Martínez-Ramón, Manel; Gallardo-Antolín, Ascensión; Cid-Sueiro, Jesús; Heileman, Gregory L; Yung, Kaung-Ti; Zheng, Weili; Zhao, Chenguang; Posse, Stefan

    2010-03-01

    Spatial suppression of peripheral regions (outer volume suppression) is used in MR spectroscopic imaging to reduce contamination from strong lipid and water signals. The manual placement of outer volume suppression slices requires significant operator interaction, which is time consuming and introduces variability in volume coverage. Placing a large number of outer volume saturation bands for volumetric MR spectroscopic imaging studies is particularly challenging and time consuming and becomes unmanageable as the number of suppression bands increases. In this study, a method is presented that automatically segments a high-resolution MR image in order to identify the peripheral lipid-containing regions. This method computes an optimized placement of suppression bands in three dimensions and is based on the maximization of a criterion function. This criterion function maximizes coverage of peripheral lipid-containing areas and minimizes suppression of cortical brain regions and regions outside of the head. Computer simulation demonstrates automatic placement of 16 suppression slices to form a convex hull that covers peripheral lipid-containing regions above the base of the brain. In vivo metabolite mapping obtained with short echo time proton-echo-planar spectroscopic imaging shows that the automatic method yields a placement of suppression slices that is very similar to that of a skilled human operator in terms of lipid suppression and usable brain voxels. PMID:20187173

  19. Workshop on active learning: two examples

    NASA Astrophysics Data System (ADS)

    Ben Lakhdar, Zohra; Lahmar, Souad; Lakshminarayanan, Vasudevan

    2014-07-01

    Optics is an enabling science that has far ranging importance in many diverse fields. However, many students do not find it to be of great interest. A solution to this problem is to train teachers in active learning methodologies so that the subject matter can be presented to generate student interest. We describe a workshop to present an example of an active learning process in Optics developed for training of teachers in developing countries (a UNESCO project) and will focus on 2 two different activities: 1. Interference and diffraction is considered by students as being very hard to understand and is taught in most developing countries as purely theoretical with almost no experiments. Simple experiments to enhance the conceptual understanding of these wave phenomena will be presented and 2. Image formation by the eye. Here we will discuss myopia, hyperopia and astigmatism as well as accommodation. In this module we will discuss image. The objective of the workshop will be to provide an experience of the use of the active learning method in optics including the use of experiments, mind's on and hands-on exercises, group and class discussions

  20. SAFEGUARDS ENVELOPE: PREVIOUS WORK AND EXAMPLES

    SciTech Connect

    Richard Metcalf; Aaron Bevill; William Charlton; Robert Bean

    2008-07-01

    The future expansion of nuclear power will require not just electricity production but fuel cycle facilities such as fuel fabrication and reprocessing plants. As large reprocessing facilities are built in various states, they must be built and operated in a manner to minimize the risk of nuclear proliferation. Process monitoring has returned to the spotlight as an added measure that can increase confidence in the safeguards of special nuclear material (SNM). Process monitoring can be demonstrated to lengthen the allowable inventory period by reducing accountancy requirements, and to reduce the false positive indications. The next logical step is the creation of a Safeguards Envelope, a set of operational parameters and models to maximize anomaly detection and inventory period by process monitoring while minimizing operator impact and false positive rates. A brief example of a rudimentary Safeguards Envelope is presented, and shown to detect synthetic diversions overlaying a measured processing plant data set. This demonstration Safeguards Envelope is shown to increase the confidence that no SNM has been diverted with minimal operator impact, even though it is based on an information sparse environment. While the foundation on which a full Safeguards Envelope can be built has been presented in historical demonstrations of process monitoring, several requirements remain yet unfulfilled. Future work will require reprocessing plant transient models, inclusion of “non-traditional” operating data, and exploration of new methods of identifying subtle events in transient processes.

  1. Laser-spectroscopic measurement techniques for hypersonic, turbulent wind tunnel flows

    NASA Technical Reports Server (NTRS)

    Mckenzie, Robert L.; Fletcher, Douglas G.

    1992-01-01

    A review is given of the nature, present status, and capabilities of two laser spectroscopic methods for the simultaneous measurement of temperature, density, and their fluctuations owing to turbulence in high speed wind tunnel flows. One method is based on the two frequency excitation of nitric oxide seeded into a nitrogen flow, using tunable dye lasers. The second, more recent method relies on the excitation of oxygen in air flows using a tunable, ArF excimer laser. Signal are obtained from both the laser induced fluorescence and from Raman scattering of the same laser pulse. Measurements are demonstrated in the turbulent boundary layer of a Mach-2 channel flow.

  2. Spectroscopic Needs for Imaging Dark Energy Experiments

    SciTech Connect

    Newman, Jeffrey A.; Slosar, Anze; Abate, Alexandra; Abdalla, Filipe B.; Allam, Sahar; Allen, Steven W.; Ansari, Reza; Bailey, Stephen; Barkhouse, Wayne A.; Beers, Timothy C.; Blanton, Michael R.; Brodwin, Mark; Brownstein, Joel R.; Brunner, Robert J.; Carrasco-Kind, Matias; Cervantes-Cota, Jorge; Chisari, Nora Elisa; Colless, Matthew; Comparat, Johan; Coupon, Jean; Cheu, Elliott; Cunha, Carlos E.; de la Macorra, Alex; Dell’Antonio, Ian P.; Frye, Brenda L.; Gawiser, Eric J.; Gehrels, Neil; Grady, Kevin; Hagen, Alex; Hall, Patrick B.; Hearin, Andrew P.; Hildebrandt, Hendrik; Hirata, Christopher M.; Ho, Shirley; Honscheid, Klaus; Huterer, Dragan; Ivezic, Zeljko; Kneib, Jean -Paul; Kruk, Jeffrey W.; Lahav, Ofer; Mandelbaum, Rachel; Marshall, Jennifer L.; Matthews, Daniel J.; Menard, Brice; Miquel, Ramon; Moniez, Marc; Moos, H. W.; Moustakas, John; Papovich, Casey; Peacock, John A.; Park, Changbom; Rhodes, Jason; Sadeh, Iftach; Schmidt, Samuel J.; Stern, Daniel K.; Tyson, J. Anthony; von der Linden, Anja; Wechsler, Risa H.; Wood-Vasey, W. M.; Zentner, A.

    2015-03-15

    Ongoing and near-future imaging-based dark energy experiments are critically dependent upon photometric redshifts (a.k.a. photo-z’s): i.e., estimates of the redshifts of objects based only on flux information obtained through broad filters. Higher-quality, lower-scatter photo-z’s will result in smaller random errors on cosmological parameters; while systematic errors in photometric redshift estimates, if not constrained, may dominate all other uncertainties from these experiments. The desired optimization and calibration is dependent upon spectroscopic measurements for secure redshift information; this is the key application of galaxy spectroscopy for imaging-based dark energy experiments. Hence, to achieve their full potential, imaging-based experiments will require large sets of objects with spectroscopically-determined redshifts, for two purposes: Training: Objects with known redshift are needed to map out the relationship between object color and z (or, equivalently, to determine empirically-calibrated templates describing the rest-frame spectra of the full range of galaxies, which may be used to predict the color-z relation). The ultimate goal of training is to minimize each moment of the distribution of differences between photometric redshift estimates and the true redshifts of objects, making the relationship between them as tight as possible. The larger and more complete our “training set” of spectroscopic redshifts is, the smaller the RMS photo-z errors should be, increasing the constraining power of imaging experiments; Requirements: Spectroscopic redshift measurements for ~30,000 objects over >~15 widely-separated regions, each at least ~20 arcmin in diameter, and reaching the faintest objects used in a given experiment, will likely be necessary if photometric redshifts are to be trained and calibrated with conventional techniques. Larger, more complete samples (i.e., with longer exposure times) can improve photo-z algorithms and reduce scatter further, enhancing the science return from planned experiments greatly (increasing the Dark Energy Task Force figure of merit by up to ~50%); Options: This spectroscopy will most efficiently be done by covering as much of the optical and near-infrared spectrum as possible at modestly high spectral resolution (?/?? > ~3000), while maximizing the telescope collecting area, field of view on the sky, and multiplexing of simultaneous spectra. The most efficient instrument for this would likely be either the proposed GMACS/MANIFEST spectrograph for the Giant Magellan Telescope or the OPTIMOS spectrograph for the European Extremely Large Telescope, depending on actual properties when built. The PFS spectrograph at Subaru would be next best and available considerably earlier, c. 2018; the proposed ngCFHT and SSST telescopes would have similar capabilities but start later. Other key options, in order of increasing total time required, are the WFOS spectrograph at TMT, MOONS at the VLT, and DESI at the Mayall 4 m telescope (or the similar 4MOST and WEAVE projects); of these, only DESI, MOONS, and PFS are expected to be available before 2020. Table 2-3 of this white paper summarizes the observation time required at each facility for strawman training samples. To attain secure redshift measurements for a high fraction of targeted objects and cover the full redshift span of future experiments, additional near-infrared spectroscopy will also be required; this is best done from space, particularly with WFIRST-2.4 and JWST; Calibration: The first several moments of redshift distributions (the mean, RMS redshift dispersion, etc.), must be known to high accuracy for cosmological constraints not to be systematics-dominated (equivalently, the moments of the distribution of differences between photometric and true redshifts could be determined instead). The ultimate goal of calibration is to characterize these moments for every subsample used in analyses - i.e., to minimize the uncertainty in their mean redshift, RMS dispersion, etc. – rather than to make the moments the

  3. Spectroscopic characterization of genetically modified flax fibers

    NASA Astrophysics Data System (ADS)

    Dymi?ska, L.; G?gor, A.; Hanuza, J.; Kulma, A.; Preisner, M.; ?uk, M.; Szatkowski, M.; Szopa, J.

    2014-09-01

    The principal goal of this paper is an analysis of flax fiber composition. Natural and genetically modified flax fibers derived from transgenic flax have been analyzed. Development of genetic engineering enables to improve the quality of fibers. Three transgenic plant lines with different modifications were generated based on fibrous flax plants as the origin. These are plants with: silenced cinnamyl alcohol dehydrogenase (CAD) gene; overexpression of polygalacturonase (PGI); and expression of three genes construct containing ?-ketothiolase (phb A), acetoacetyl-CoA reductase (phb B), and poly-3-hydroxybutyric acid synthase (phb C). Flax fibers have been studied by FT-IR spectroscopy. The integral intensities of the IR bands have been used for estimation of the chemical content of the normal and transgenic flaxes. The spectroscopic data were compared to those obtained from chemical analysis of flax fibers. X-ray studies have been used to characterize the changes of the crystalline structure of the flax cellulose fibers.

  4. Spectroscopic diagnostics of high temperature plasmas

    SciTech Connect

    Moos, W.

    1990-01-01

    A three-year research program for the development of novel XUV spectroscopic diagnostics for magnetically confined fusion plasmas is proposed. The new diagnostic system will use layered synthetic microstructures (LSM) coated, flat and curved surfaces as dispersive elements in spectrometers and narrow band XUV filter arrays. In the framework of the proposed program we will develop impurity monitors for poloidal and toroidal resolved measurements on PBX-M and Alcator C-Mod, imaging XUV spectrometers for electron density and temperature fluctuation measurements in the hot plasma core in TEXT or other similar tokamaks and plasma imaging devices in soft x-ray light for impurity behavior studies during RF heating on Phaedrus T and carbon pellet ablation in Alcator C-Mod. Recent results related to use of multilayer in XUV plasma spectroscopy are presented. We also discuss the latest results reviewed to q{sub o} and local poloidal field measurements using Zeeman polarimetry.

  5. Multivariate Statistical Mapping of Spectroscopic Imaging Data

    PubMed Central

    Young, K.; Govind, V.; Sharma, K.; Studholme, C.; Maudsley, A.A; Schuff, N.

    2010-01-01

    For magnetic resonance spectroscopic imaging (MRSI) studies of the brain it is important to measure the distribution of metabolites in a regionally unbiased way - that is without restrictions to apriori defined regions of interest (ROI). Since MRSI provides measures of multiple metabolites simultaneously at each voxel, there is furthermore great interest in utilizing the multidimensional nature of MRSI for gains in statistical power. Voxelwise multivariate statistical mapping is expected to address both of these issues but it has not been previously employed for SI studies of brain. The aims of this study were to: 1) develop and validate multivariate voxel based statistical mapping for MRSI and 2) demonstrate that multivariate tests can be more powerful than univariate tests in identifying patterns of altered brain metabolism. Specifically, we compared multivariate to univariate tests in identifying known regional patterns in simulated data and regional patterns of metabolite alterations due to amyotrophic lateral sclerosis, a devastating brain disease of the motor neurons. PMID:19953514

  6. Spectroscopic Observations of Very Young Asteroid Families

    NASA Astrophysics Data System (ADS)

    Nesvorny, David; Mothe-Diniz, Thais; Chapman, Clark

    2007-08-01

    Recent discoveries (Nesvorny et al. 2006, Nesvorny & Vokrouhlicky 2006) present a new, stunning opportunity to address some fundamental issues in planetary science, including the rates of processes that physically affect asteroids. The discovery, which we propose to exploit, is a robust, dynamical dating of the formation of asteroid families. Specifically, Nesvorny et al. (2006) and Nesvorny & Vokrouhlicky (2006) identified four new families with ages between 50 and 600 ky. The Datura, Emilkowalski, 1992YC2, and Lucascavin clusters are 450+/-50 thousand years (ky), 220+/-30 ky, 50-250 ky, and 200-600 ky old, respectively. They are the most recent asteroid breakups ever discovered in the main belt. Here, we propose spectroscopic observations of members of these 4 special asteroid families. Our goal is to search for both predicted and serendipitous indications of youthfulness of these asteroids by obtaining observations that enable us to contrast them with similar data previously published for normal, older main belt asteroids.

  7. SPECTROSCOPIC CONFIRMATION OF THE PISCES OVERDENSITY

    SciTech Connect

    Kollmeier, Juna A.; Shectman, Stephen; Thompson, Ian B.; Preston, George W.; Simon, Joshua D.; Crane, Jeffrey D.; Gould, Andrew; Ivezic, Zeljko; Sesar, Branimir

    2009-11-10

    We present spectroscopic confirmation of the 'Pisces Overdensity', also known as 'Structure J', a photometric overdensity of RR Lyrae stars discovered by the Sloan Digital Sky Survey at an estimated photometric distance of approx85 kpc. We measure radial velocities for eight RR Lyrae stars within Pisces. We find that five of the eight stars have heliocentric radial velocities within a narrow range of -87 km s{sup -1} < v{sub r} < -67 km s{sup -1}, suggesting that the photometric overdensity is mainly due to a physically associated system, probably a dwarf galaxy or a disrupted galaxy. Two of the remaining three stars differ from one another by only 9 km s{sup -1}, but it would be premature to identify them as a second system.

  8. The first spectroscopic observation of germanium carbide

    NASA Astrophysics Data System (ADS)

    Ruiz, Jose I.

    Electronic spectroscopy was used to obtain gas phase spectrum of the germanium carbide molecule in emission from a corona excited supersonic expansion source. The (2) 3pi -- X 3pi electronic transition was observed around the 21250 cm-1 region. In this system, vibrational bands and the rotational lines of the O = 0, 1, and 2 components were obtained and analyzed. The equilibrium transition energy is found at 21120.3 cm-1 and the fundamental vibrational frequency for the lowest energy ground state O = 2 component is 795.3 cm -1. This is the first spectroscopic observation of germanium carbide. An unsuccessful attempt to obtain the first electronic emission spectrum of aluminum boride is also described.

  9. Spectroscopic sensitive polarimeter for biomedical applications

    NASA Astrophysics Data System (ADS)

    Ramella-Roman, Jessica C.; Nayak, Amritha; Prahl, Scott A.

    2011-04-01

    We present the design and calibration of a spectroscopic sensitive polarimeter. The polarimeter can measure the full Stokes vector in the wavelength range 550 to 750 nm with 1-nm resolution and consists of a fiber-based spectrophotometer, a white light emitting diode light source, two liquid crystal retarders, and one polarizer. Calibration of the system is achieved with a scheme that does not require knowledge of the polarizing elements' orientation or retardation. Six intensity spectra are required to calculate the full spectrum Stokes vector. Error in the polarimeter is less than 5%. We report the Stokes vectors for light transmitted through nonscattering polarizing elements as well as a measurement of the depolarizing properties of chicken muscle at several wavelengths.

  10. Spectroscopic Needs for Imaging Dark Energy Experiments

    DOE PAGESBeta

    Newman, Jeffrey A.; Slosar, Anze; Abate, Alexandra; Abdalla, Filipe B.; Allam, Sahar; Allen, Steven W.; Ansari, Reza; Bailey, Stephen; Barkhouse, Wayne A.; Beers, Timothy C.; et al

    2015-03-15

    Ongoing and near-future imaging-based dark energy experiments are critically dependent upon photometric redshifts (a.k.a. photo-z’s): i.e., estimates of the redshifts of objects based only on flux information obtained through broad filters. Higher-quality, lower-scatter photo-z’s will result in smaller random errors on cosmological parameters; while systematic errors in photometric redshift estimates, if not constrained, may dominate all other uncertainties from these experiments. The desired optimization and calibration is dependent upon spectroscopic measurements for secure redshift information; this is the key application of galaxy spectroscopy for imaging-based dark energy experiments. Hence, to achieve their full potential, imaging-based experiments will require large setsmore »of objects with spectroscopically-determined redshifts, for two purposes: Training: Objects with known redshift are needed to map out the relationship between object color and z (or, equivalently, to determine empirically-calibrated templates describing the rest-frame spectra of the full range of galaxies, which may be used to predict the color-z relation). The ultimate goal of training is to minimize each moment of the distribution of differences between photometric redshift estimates and the true redshifts of objects, making the relationship between them as tight as possible. The larger and more complete our “training set” of spectroscopic redshifts is, the smaller the RMS photo-z errors should be, increasing the constraining power of imaging experiments; Requirements: Spectroscopic redshift measurements for ~30,000 objects over >~15 widely-separated regions, each at least ~20 arcmin in diameter, and reaching the faintest objects used in a given experiment, will likely be necessary if photometric redshifts are to be trained and calibrated with conventional techniques. Larger, more complete samples (i.e., with longer exposure times) can improve photo-z algorithms and reduce scatter further, enhancing the science return from planned experiments greatly (increasing the Dark Energy Task Force figure of merit by up to ~50%); Options: This spectroscopy will most efficiently be done by covering as much of the optical and near-infrared spectrum as possible at modestly high spectral resolution (?/?? > ~3000), while maximizing the telescope collecting area, field of view on the sky, and multiplexing of simultaneous spectra. The most efficient instrument for this would likely be either the proposed GMACS/MANIFEST spectrograph for the Giant Magellan Telescope or the OPTIMOS spectrograph for the European Extremely Large Telescope, depending on actual properties when built. The PFS spectrograph at Subaru would be next best and available considerably earlier, c. 2018; the proposed ngCFHT and SSST telescopes would have similar capabilities but start later. Other key options, in order of increasing total time required, are the WFOS spectrograph at TMT, MOONS at the VLT, and DESI at the Mayall 4 m telescope (or the similar 4MOST and WEAVE projects); of these, only DESI, MOONS, and PFS are expected to be available before 2020. Table 2-3 of this white paper summarizes the observation time required at each facility for strawman training samples. To attain secure redshift measurements for a high fraction of targeted objects and cover the full redshift span of future experiments, additional near-infrared spectroscopy will also be required; this is best done from space, particularly with WFIRST-2.4 and JWST; Calibration: The first several moments of redshift distributions (the mean, RMS redshift dispersion, etc.), must be known to high accuracy for cosmological constraints not to be systematics-dominated (equivalently, the moments of the distribution of differences between photometric and true redshifts could be determined instead). The ultimate goal of calibration is to characterize these moments for every subsample used in analyses - i.e., to minimize the uncertainty in their mean redshift, RMS dispersion, etc. – rather than to make the m

  11. Spectroscopic Studies of Lithium in TFTR

    NASA Astrophysics Data System (ADS)

    Hill, K. W.; Mansfield, D. K.; Medley, S. S.; Ramsey, A. T.; Skinner, C. H.

    2000-10-01

    Lithium wall conditioning in TFTR enabled significantly improved plasma performance, including better confinement, higher Lawson triple product, and an extended plasma current range for supershot operation (2.7 MA vs 1.9 MA). Both injection of Li pellets and laser ablation from a pool of liquid Li were used. Spectroscopic measurements were used to estimate the lithium content of the plasma and correlate this content with plasma performance. Techniques used include measurement of VUV edge Li lines and modeling with MIST, core VUV charge-exchange lines, and imaging of visible Li light from the limiter using a TV and interference filters. Typical plasma concentrations of Li were 0.5 - 2 % of the electron density. Supershots with Li-conditioned walls had lower Z_eff values than those without Li by about 0.2.

  12. Planetary atmospheres: Microwave spectroscopic and space physics

    NASA Technical Reports Server (NTRS)

    Clancy, R. Todd

    1990-01-01

    Ground-based spectroscopic observations of isotopes of CO in the atmosphere of Mars, Venus, and Titan were collected over the 1982-1990 period. These observations were analyzed to obtain information on the photochemistry, dynamics, and thermal profiles of these planetary atmospheres. In the cases of the mesosphere (80-100 km altitude) of Venus and the lower atmosphere (0-70 km altitude) of Mars, the primary conclusion of this research is that significant interannual variation in the global, thermal, and compositional structures of these atmospheres occur over 10 year periods. The Titan studies have focussed on pinning down the true atmosphere CO abundance. A more detailed summary of the results for each of these planetary atmospheres is provided.

  13. Terahertz broadband spectroscopic investigations of amino acid

    NASA Astrophysics Data System (ADS)

    Zhu, De-chong; Zhang, Liang-liang; Zhong, Hua; Zhang, Cun-lin

    2011-08-01

    We present an experimental terahertz (THz) spectroscopic investigation of amino acid using an air-breakdown-coherent detection (ABCD) system. The strong and ultra-broadband (0.1 to 10THz) terahertz radiations generated by two-color laser induced air plasma and measured by coherent heterodyne detection. The broadband THz reflection spectra of L-Lysine (C6H14N2O2) and L-Arginine (C6H14N2O2) are obtained. To solve the phase-retrieval problem in RTDS, the absorption signatures of the materials are extracted directly from the first derivative of the relative reflectance with respect to frequency. The absorption features of the two amino acids are characterized in the 0.5~6 THz region. It is found that both the two amino acids have an absorption peak at 1.10 THz.

  14. Spectroscopic data for thermal infrared remote sensing

    NASA Technical Reports Server (NTRS)

    Varanasi, P.; Nemtchinov, V.; Li, Z.

    1995-01-01

    There has been extensive world-wide use of chloro-fluoro-carbons (CFC's), especially CFC-11 (CFCl3) and CFC-12 (CF2Cl2), hydro-chloro-fluoro-carbons (HCFC's), HCFC-22 (CHFCl2) in particular, and sulphur hexaflouride (SF6) in numerous many industrial applications. These chemicals possess either a strong ozone-depletion potential or a global-warming potential, or both, and pose a threat to the inhabitability of our planet. Recognition of this fact has led to significant curtailment, if not total banishment, of their use globally. However, as recent satellite observations have shown, decline in their atmospheric concentrations may not be immediate. The marked depletion of ozone which has been observed in recent years at high latitudes has made infrared remote sensing of the atmosphere an activity of high priority. The success of any infrared remote sensing experiment conducted in the atmosphere depends upon the availability of accurate, high-resolution, spectroscopic data that are applicable to that experiment. This paper presents a preliminary phase of a multi-faceted work using a Fourier-transform spectrometer (FTS) which is in progress in our laboratory. The concept of how laboratory-borne measurements can be geared toward obtaining a database that is directly applicable to satellite-borne remote sensing missions is the main thrust of this paper which addresses itself to ongoing or planned international space missions. Spectroscopic data on the unresolvable bands of the above mentioned as well as several other man-made gases and on the individual spectral lines of such naturally present trace gases as CO2, N2O, NH3, and CH4 are presented. There is often significant overlap between the isolated lines of better known bands of the more abundant species and the weaker absorption features identifiable as bands of the currently less abundant CFC's, HCFC's, and SF6.

  15. Spectroscopic detection of chemotherapeutics and antioxidants

    NASA Astrophysics Data System (ADS)

    Latka, Ines; Grüner, Roman; Matthäus, Christian; Dietzek, Benjamin; Werncke, W.; Lademann, Jürgen; Popp, Jürgen

    2012-06-01

    The hand-foot-syndrome presents a severe dermal side-effect of chemotherapeutic cancer treatment. The cause of this side-effect is the elimination of systemically administered chemotherapeutics with the sweat. Transported to the skin surface, the drugs subsequently penetrate into the skin in the manner of topically applied substances. Upon accumulation of the chemotherapeutics in the skin the drugs destroy cells and tissue - in the same way as they are supposed to act in cancer cells. Aiming at the development of strategies to illuminate the molecular mechanism underlying the handfoot- syndrome (and, in a second step, strategies to prevent this severe side-effect), it might be important to evaluate the concentration and distribution of chemotherapeutics and antioxidants in the human skin. The latter can be estimated by the carotenoid concentration, as carotenoids serve as marker substances for the dermal antioxidative status.Following the objectives outlined above, this contribution presents a spectroscopic study aiming at the detection and quantification of carotenoids and selected chemotherapeutics in human skin. To this end, spontaneous Raman scattering and coherent anti-Stokes Raman scattering (CARS) microspectroscopy are combined with two-photon excited fluorescence. While the latter technique is Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to your MySPIE To Do List at http://myspie.org and approve or disapprove this submission. Your manuscript will not be published without this approval.restricted to the detection of fluorescent chemotherapeutics, e.g., doxorubicin, the vibrational spectroscopic techniques can - in principle - be applied to any type of analyte molecules. Furthermore, we will present the monitoring of doxorubicin uptake during experiments.

  16. Are your Spectroscopic Data being used?

    NASA Astrophysics Data System (ADS)

    Gordon, Iouli E.; Rothman, Laurence S.; Wilzewski, Jonas S.

    2014-06-01

    Spectroscopy is an established and indispensable tool in science, industry, agriculture, medicine, surveillance, etc.. The potential user of spectral data which is not available in HITRAN1 or other databases, searches the spectroscopy publications. After finding the desired publication, the user very often encounters the following problems: 1) They cannot find the data described in the paper. There can be many reasons for this: nothing is provided in the paper itself or supplementary material; the authors are not responding to any requests; the web links provided in the paper have long been broken, etc.. 2) The data is presented in a reduced form, for instance through the fitted spectroscopic constants. While this is a long-standing practice among spectroscopists, there are numerous serious problems with this practice, such as users getting different energy and intensity values because of different representations of the solution to the Hamiltonian, or even just despairing of trying to generate usable line lists from the published constants. Properly providing the data benefits not only users but also the authors of the spectroscopic research. We will show that this increases citations to the spectroscopy papers and visibility of the research groups. We will also address the quite common issue when researchers obtain the data, but do not feel that they have time, interest or resources to write an article describing it. There are modern tools that allow one to make these data available to potential users and still get credit for it. However, this is a worst case scenario recommendation, i.e., publishing the data in a peer-reviewed journal is still the preferred way.

  17. Python Examples C.1 FM Receiver

    E-print Network

    Kranakis, Evangelos

    Appendix C Python Examples C.1 FM Receiver File GCFMSDR.py 1 #!/usr/bin/env python 2 3 # Import self.BuildGui() 65 66 def BuildGui(self): 67 # GUI builder 68 # ----------- 69 # Use the "form APPENDIX C. PYTHON EXAMPLES D raft #12;Software Defined Radio © 2015 Michel Barbeau 89 # Add the box "radio

  18. Inspiring Examples in Rearrangements of Infinite Products

    ERIC Educational Resources Information Center

    Ramasinghe, W.

    2007-01-01

    It is well known that simple examples are really encouraging in the understanding of rearrangements of infinite series. In this paper a similar role is played by simple examples in the case of infinite products. Iterated products of double products seem to have a similar spirit of rearrangements of products, although they are not the same.…

  19. Does Generating Examples Aid Proof Production?

    ERIC Educational Resources Information Center

    Iannone, Paola; Inglis, Matthew; Mejia-Ramos, Juan Pablo; Simpson, Adrian; Weber, Keith

    2011-01-01

    Many mathematics education researchers have suggested that asking learners to generate examples of mathematical concepts is an effective way of learning about novel concepts. To date, however, this suggestion has limited empirical support. We asked undergraduate students to study a novel concept by either tackling example generation tasks or…

  20. Some examples of bryophytes are, the scientific

    E-print Network

    Torgersen, Christian

    Some examples of bryophytes are, the scientific name follows the common name: Some examples.S. Geological Survey USGS FS-154-02 December 2002 Bryophytes and Lichens: Small but Indispensable Forest Dwellers What is a Bryophyte? Bryophytes are the small green plants commonly known as mosses, liverworts