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. Calibration method for spectroscopic systems

    DOEpatents

    Sandison, David R. (Edgewood, NM)

    1998-01-01

    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. Projector Method: theory and examples

    SciTech Connect

    Dahl, E.D.

    1985-01-01

    The Projector Method technique for numerically analyzing lattice gauge theories was developed to take advantage of certain simplifying features of gauge theory models. Starting from a very general notion of what the Projector Method is, the techniques are applied to several model problems. After these examples have traced the development of the actual algorithm from the general principles of the Projector Method, a direct comparison between the Projector and the Euclidean Monte Carlo is made, followed by a discussion of the application to Periodic Quantum Electrodynamics in two and three spatial dimensions. Some methods for improving the efficiency of the Projector in various circumstances are outlined. 10 refs., 7 figs. (LEW)

  4. Equations. Problems. Results. Methods. Examples

    Microsoft Academic Search

    Samuil D. Eidelman; Anatoly N. Kochubei; Stepan D. Ivasyshen

    \\u000a This chapter is introductory. It contains definitions and examples of equations from the classes considered in this book,\\u000a setting the context of the problems to be solved. We describe main results and techniques. In addition, we have included in\\u000a this chapter several lemmas essential for this book.

  5. Spectroscope

    NSDL National Science Digital Library

    Oakland Discovery Center

    2011-01-01

    In this activity (posted on March 12, 2011), learners follow the steps to construct a spectroscope, a tool used to analyze light and color. First, learners use relatively simple materials to construct the device. Then, learners look through their spectroscopes at a variety of different light sources including incandescents, LEDs, compact fluorescents, sun light, etc. and compare what they observe. This resource includes a few examples of how certain chemicals form different colors of light.

  6. Outstanding Examples of Innovative Methods.

    ERIC Educational Resources Information Center

    Fink, David R., Jr.

    1983-01-01

    The author describes a conference on exploring some educational methods that have proved effective in other fields and at other levels of medical education to see if they have application to continuing medical education. (SSH)

  7. Mass spectroscopic apparatus and method

    DOEpatents

    Bomse, David S. (Santa Fe, NM); Silver, Joel A. (Santa Fe, NM); Stanton, Alan C. (Santa Fe, NM)

    1991-01-01

    The disclosure is directed to a method and apparatus for ionization modulated mass spectrometric analysis. Analog or digital data acquisition and processing can be used. Ions from a time variant source are detected and quantified. The quantified ion output is analyzed using a computer to provide a two-dimensional representation of at least one component present within an analyte.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Multivariate analysis methods for spectroscopic blood analysis

    NASA Astrophysics Data System (ADS)

    Wood, Michael F. G.; Rohani, Arash; Ghazalah, Rashid; Vitkin, I. Alex; Pawluczyk, Romuald

    2012-01-01

    Blood tests are an essential tool in clinical medicine with the ability diagnosis or monitor various diseases and conditions; however, the complexities of these measurements currently restrict them to a laboratory setting. P&P Optica has developed and currently produces patented high performance spectrometers and is developing a spectrometer-based system for rapid reagent-free blood analysis. An important aspect of this analysis is the need to extract the analyte specific information from the measured signal such that the analyte concentrations can be determined. To this end, advanced chemometric methods are currently being investigated and have been tested using simulated spectra. A blood plasma model was used to generate Raman, near infrared, and optical rotatory dispersion spectra with glucose as the target analyte. The potential of combined chemometric techniques, where multiple spectroscopy modalities are used in a single regression model to improve the prediction ability was investigated using unfold partial least squares and multiblock partial least squares. Results show improvement in the predictions of glucose levels using the combined methods and demonstrate potential for multiblock chemometrics in spectroscopic blood analysis.

  14. 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.

  15. 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.

  16. 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.

  17. Spectroscope

    NSDL National Science Digital Library

    2012-06-26

    In this activity, learners construct their own spectroscope as they explore and observe spectra from familiar light sources. Learners can be challenged to make technological improvements to their spectroscopes and/or participate in extension activities that expand their understanding of different kinds of spectra and sharpen their observing skills.

  18. 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.

  19. 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.

  20. Plant roots and spectroscopic methods – analyzing species, biomass and vitality

    PubMed Central

    Rewald, Boris; Meinen, Catharina

    2013-01-01

    In order to understand plant functioning, plant community composition, and terrestrial biogeochemistry, it is decisive to study standing root biomass, (fine) root dynamics, and interactions belowground. While most plant taxa can be identified by visual criteria aboveground, roots show less distinctive features. Furthermore, root systems of neighboring plants are rarely spatially segregated; thus, most soil horizons and samples hold roots of more than one species necessitating root sorting according to taxa. In the last decades, various approaches, ranging from anatomical and morphological analyses to differences in chemical composition and DNA sequencing were applied to discern species’ identity and biomass belowground. Among those methods, a variety of spectroscopic methods was used to detect differences in the chemical composition of roots. In this review, spectroscopic methods used to study root systems of herbaceous and woody species in excised samples or in situ will be discussed. In detail, techniques will be reviewed according to their usability to discern root taxa, to determine root vitality, and to quantify root biomass non-destructively or in soil cores holding mixtures of plant roots. In addition, spectroscopic methods which may be able to play an increasing role in future studies on root biomass and related traits are highlighted. PMID:24130565

  1. Plant roots and spectroscopic methods - analyzing species, biomass and vitality.

    PubMed

    Rewald, Boris; Meinen, Catharina

    2013-01-01

    In order to understand plant functioning, plant community composition, and terrestrial biogeochemistry, it is decisive to study standing root biomass, (fine) root dynamics, and interactions belowground. While most plant taxa can be identified by visual criteria aboveground, roots show less distinctive features. Furthermore, root systems of neighboring plants are rarely spatially segregated; thus, most soil horizons and samples hold roots of more than one species necessitating root sorting according to taxa. In the last decades, various approaches, ranging from anatomical and morphological analyses to differences in chemical composition and DNA sequencing were applied to discern species' identity and biomass belowground. Among those methods, a variety of spectroscopic methods was used to detect differences in the chemical composition of roots. In this review, spectroscopic methods used to study root systems of herbaceous and woody species in excised samples or in situ will be discussed. In detail, techniques will be reviewed according to their usability to discern root taxa, to determine root vitality, and to quantify root biomass non-destructively or in soil cores holding mixtures of plant roots. In addition, spectroscopic methods which may be able to play an increasing role in future studies on root biomass and related traits are highlighted. PMID:24130565

  2. Jigsawing : A Method to Create Virtual Examples in OCR data

    E-print Network

    Vishwanathan, S V N

    Jigsawing : A Method to Create Virtual Examples in OCR data S.V.N. Vishwanthan, M. Narasimha Murty be generated by jigsawing various regions from different training patterns. This in turn leads us naturally

  3. Example

    NSDL National Science Digital Library

    Named for the early Greek philosopher/teacher Socrates, a Socratic approach to teaching is one in which the instructor poses thoughtful questions to help students learn. Short Example of Socratic Questioning The ...

  4. 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.

  5. 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.

  6. GPU-Accelerated Method of Moments by Example: Monostatic Scattering

    Microsoft Academic Search

    E. Lezar; D. B. Davidson

    2010-01-01

    In this paper, we combine and extend two of our previous works to provide a more complete solution for the GPU acceleration of the Method of Moments, using CUDA by NVIDIA. To this end, the formulations of the original 1982 Rao-Wilton-Glisson paper are revisited, and the scattering analysis of a square PEC plate is considered as a simple example. One

  7. Comparison of two infrared spectroscopic methods for cheese analysis.

    PubMed

    McQueen, D H; Wilson, R; Kinnunen, A; Jensen, E P

    1995-12-01

    Two infrared spectroscopic methods, optothermal near infrared (NIR) spectroscopy and Fourier transform mid-infrared-attenuated total reflection (FTIR-ATR) spectroscopy, were applied to 24 cheese samples in order to obtain protein, fat and moisture contents. Reference values of the protein, fat and moisture contents in weight percent were obtained using standard wet chemistry analysis. Prediction correlation coefficients between 0.93 and 0.96 and standard errors of prediction between 2% and 5% were obtained using optothermal spectroscopy while the corresponding values for FTIR-ATR were 0.81-0.92 and 4-9%. Inhomogeneities in the cheeses, primarily due to the fat droplets, are probably the main reason for the differences in the error sizes. The superior results for optothermal spectroscopy are the more attractive because the instrument is easier to use than the FTIR-ATR instrument, it provides results more quickly with simpler statistical analysis and it is more compact and robust. PMID:18966444

  8. 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.

  9. An Effective Eigenchannel R-Matrix Method for Calculating Electron-Ion Scattering Processes with Spectroscopic Precision

    NASA Astrophysics Data System (ADS)

    Gao, Xiang; Li, Jia-Ming

    2012-03-01

    The electron-ion scattering processes are very important in various scientific research fields such as astrophysical studies and inertial confinement fusion research. We report our recent development of an efficient method for providing such atomic data with spectroscopic precision. Based on the Breit—Pauli and the Dirac R-matrix theory, we develop two eigenchannel R-matrix codes, referred to as R-eigen (non-relelativistic eigenchannel R-matrix) and R-R-eigen (relativistic eigenchannel R-matrix), to directly calculate the physical quantities in multichannel quantum defect theory in the whole energy regions. From such physical quantities, we can obtain all energy levels and the related scattering cross sections with accuracies comparable with spectroscopic precision. The e+Kr+ system is used as an illustration example, the degrees of accuracies of scattering matrices are calculated within about 2%, which should be much more accurate than state-of-the-art scattering experiments.

  10. 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

  11. Spectroscopic methods for the photodiagnosis of nonmelanoma skin cancer

    NASA Astrophysics Data System (ADS)

    Drakaki, Eleni; Vergou, Theognosia; Dessinioti, Clio; Stratigos, Alexander J.; Salavastru, Carmen; Antoniou, Christina

    2013-06-01

    The importance of dermatological noninvasive imaging techniques has increased over the last decades, aiming at diagnosing nonmelanoma skin cancer (NMSC). Technological progress has led to the development of various analytical tools, enabling the in vivo/in vitro examination of lesional human skin with the aim to increase diagnostic accuracy and decrease morbidity and mortality. The structure of the skin layers, their chemical composition, and the distribution of their compounds permits the noninvasive photodiagnosis of skin diseases, such as skin cancers, especially for early stages of malignant tumors. An important role in the dermatological diagnosis and disease monitoring has been shown for promising spectroscopic and imaging techniques, such as fluorescence, diffuse reflectance, Raman and near-infrared spectroscopy, optical coherence tomography, and confocal laser-scanning microscopy. We review the use of these spectroscopic techniques as noninvasive tools for the photodiagnosis of NMSC.

  12. Spectroscopic methods for the photodiagnosis of nonmelanoma skin cancer.

    PubMed

    Drakaki, Eleni; Vergou, Theognosia; Dessinioti, Clio; Stratigos, Alexander J; Salavastru, Carmen; Antoniou, Christina

    2013-06-01

    The importance of dermatological noninvasive imaging techniques has increased over the last decades, aiming at diagnosing nonmelanoma skin cancer (NMSC). Technological progress has led to the development of various analytical tools, enabling the in vivo/in vitro examination of lesional human skin with the aim to increase diagnostic accuracy and decrease morbidity and mortality. The structure of the skin layers, their chemical composition, and the distribution of their compounds permits the noninvasive photodiagnosis of skin diseases, such as skin cancers, especially for early stages of malignant tumors. An important role in the dermatological diagnosis and disease monitoring has been shown for promising spectroscopic and imaging techniques, such as fluorescence, diffuse reflectance, Raman and near-infrared spectroscopy, optical coherence tomography, and confocal laser-scanning microscopy. We review the use of these spectroscopic techniques as noninvasive tools for the photodiagnosis of NMSC. PMID:23748702

  13. Spectroscopic methods for the photodiagnosis of nonmelanoma skin cancer.

    PubMed

    Drakaki, Eleni; Vergou, Theognosia; Dessinioti, Clio; Stratigos, Alexander J; Salavastru, Carmen; Antoniou, Christina

    2013-06-01

    The importance of dermatological noninvasive imaging techniques has increased over the last decades, aiming at diagnosing nonmelanoma skin cancer (NMSC). Technological progress has led to the development of various analytical tools, enabling the in vivo/in vitro examination of lesional human skin with the aim to increase diagnostic accuracy and decrease morbidity and mortality. The structure of the skin layers, their chemical composition, and the distribution of their compounds permits the noninvasive photodiagnosis of skin diseases, such as skin cancers, especially for early stages of malignant tumors. An important role in the dermatological diagnosis and disease monitoring has been shown for promising spectroscopic and imaging techniques, such as fluorescence, diffuse reflectance, Raman and near-infrared spectroscopy, optical coherence tomography, and confocal laser-scanning microscopy. We review the use of these spectroscopic techniques as noninvasive tools for the photodiagnosis of NMSC. PMID:23264965

  14. Does DFT-SAPT method provide spectroscopic accuracy?

    NASA Astrophysics Data System (ADS)

    Shirkov, Leonid; Makarewicz, Jan

    2015-02-01

    Ground state potential energy curves for homonuclear and heteronuclear dimers consisting of noble gas atoms from He to Kr were calculated within the symmetry adapted perturbation theory based on the density functional theory (DFT-SAPT). These potentials together with spectroscopic data derived from them were compared to previous high-precision coupled cluster with singles and doubles including the connected triples theory calculations (or better if available) as well as to experimental data used as the benchmark. The impact of midbond functions on DFT-SAPT results was tested to study the convergence of the interaction energies. It was shown that, for most of the complexes, DFT-SAPT potential calculated at the complete basis set (CBS) limit is lower than the corresponding benchmark potential in the region near its minimum and hence, spectroscopic accuracy cannot be achieved. The influence of the residual term ?(HF) on the interaction energy was also studied. As a result, we have found that this term improves the agreement with the benchmark in the repulsive region for the dimers considered, but leads to even larger overestimation of potential depth De. Although the standard hybrid exchange-correlation (xc) functionals with asymptotic correction within the second order DFT-SAPT do not provide the spectroscopic accuracy at the CBS limit, it is possible to adjust empirically basis sets yielding highly accurate results.

  15. 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

  16. Using Crowdsourcing to Evaluate Published Scientific Literature: Methods and Example

    PubMed Central

    Brown, Andrew W.; Allison, David B.

    2014-01-01

    Systematically evaluating scientific literature is a time consuming endeavor that requires hours of coding and rating. Here, we describe a method to distribute these tasks across a large group through online crowdsourcing. Using Amazon's Mechanical Turk, crowdsourced workers (microworkers) completed four groups of tasks to evaluate the question, “Do nutrition-obesity studies with conclusions concordant with popular opinion receive more attention in the scientific community than do those that are discordant?” 1) Microworkers who passed a qualification test (19% passed) evaluated abstracts to determine if they were about human studies investigating nutrition and obesity. Agreement between the first two raters' conclusions was moderate (??=?0.586), with consensus being reached in 96% of abstracts. 2) Microworkers iteratively synthesized free-text answers describing the studied foods into one coherent term. Approximately 84% of foods were agreed upon, with only 4 and 8% of ratings failing manual review in different steps. 3) Microworkers were asked to rate the perceived obesogenicity of the synthesized food terms. Over 99% of responses were complete and usable, and opinions of the microworkers qualitatively matched the authors' expert expectations (e.g., sugar-sweetened beverages were thought to cause obesity and fruits and vegetables were thought to prevent obesity). 4) Microworkers extracted citation counts for each paper through Google Scholar. Microworkers reached consensus or unanimous agreement for all successful searches. To answer the example question, data were aggregated and analyzed, and showed no significant association between popular opinion and attention the paper received as measured by Scimago Journal Rank and citation counts. Direct microworker costs totaled $221.75, (estimated cost at minimum wage: $312.61). We discuss important points to consider to ensure good quality control and appropriate pay for microworkers. With good reliability and low cost, crowdsourcing has potential to evaluate published literature in a cost-effective, quick, and reliable manner using existing, easily accessible resources. PMID:24988466

  17. Using crowdsourcing to evaluate published scientific literature: methods and example.

    PubMed

    Brown, Andrew W; Allison, David B

    2014-01-01

    Systematically evaluating scientific literature is a time consuming endeavor that requires hours of coding and rating. Here, we describe a method to distribute these tasks across a large group through online crowdsourcing. Using Amazon's Mechanical Turk, crowdsourced workers (microworkers) completed four groups of tasks to evaluate the question, "Do nutrition-obesity studies with conclusions concordant with popular opinion receive more attention in the scientific community than do those that are discordant?" 1) Microworkers who passed a qualification test (19% passed) evaluated abstracts to determine if they were about human studies investigating nutrition and obesity. Agreement between the first two raters' conclusions was moderate (??=?0.586), with consensus being reached in 96% of abstracts. 2) Microworkers iteratively synthesized free-text answers describing the studied foods into one coherent term. Approximately 84% of foods were agreed upon, with only 4 and 8% of ratings failing manual review in different steps. 3) Microworkers were asked to rate the perceived obesogenicity of the synthesized food terms. Over 99% of responses were complete and usable, and opinions of the microworkers qualitatively matched the authors' expert expectations (e.g., sugar-sweetened beverages were thought to cause obesity and fruits and vegetables were thought to prevent obesity). 4) Microworkers extracted citation counts for each paper through Google Scholar. Microworkers reached consensus or unanimous agreement for all successful searches. To answer the example question, data were aggregated and analyzed, and showed no significant association between popular opinion and attention the paper received as measured by Scimago Journal Rank and citation counts. Direct microworker costs totaled $221.75, (estimated cost at minimum wage: $312.61). We discuss important points to consider to ensure good quality control and appropriate pay for microworkers. With good reliability and low cost, crowdsourcing has potential to evaluate published literature in a cost-effective, quick, and reliable manner using existing, easily accessible resources. PMID:24988466

  18. 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.

  19. Multiple predictor smoothing methods for sensitivity analysis: Example results

    Microsoft Academic Search

    Curtis B. Storlie; Jon C. Helton

    2008-01-01

    The use of multiple predictor smoothing methods in sampling-based sensitivity analyses of complex models is investigated. Specifically, sensitivity analysis procedures based on smoothing methods employing the stepwise application of the following nonparametric regression techniques are described in the first part of this presentation: (i) locally weighted regression (LOESS), (ii) additive models, (iii) projection pursuit regression, and (iv) recursive partitioning regression.

  20. In vivo Evaluation of the Penetration of Topically Applied Drugs into Human Skin by Spectroscopic Methods

    Microsoft Academic Search

    Bernd Sennhenn; Karl Giese; Karsten Plamann; Norbert Harendt; Klaus Kölmel

    1993-01-01

    Spectroscopic techniques are reported on which allow to study in vivo the penetration behaviour of topically applied light-absorbing drugs into human skin. Remittance specroscopy, a purely optical method, provides a good tool in both, skin adaptation by use of a remote viewing head coupled to the spectrometer via optical fibres, and adequate sensitivity for the detection of small amounts of

  1. Chromatographic and spectroscopic methods for the determination of solvent properties of room temperature ionic liquids

    Microsoft Academic Search

    Colin F. Poole

    2004-01-01

    Room temperature ionic liquids are novel solvents with favorable environmental and technical features. Synthetic routes to over 200 room temperature ionic liquids are known but for most ionic liquids physicochemical data are generally lacking or incomplete. Chromatographic and spectroscopic methods afford suitable tools for the study of solvation properties under conditions that approximate infinite dilution. Gas–liquid chromatography is suitable for

  2. Differences of Phosphorus in Mehlich 3 Extracts Determined by Colorimetric and Spectroscopic Methods

    Microsoft Academic Search

    J. J. Pittman; H. Zhang; J. L. Schroder; M. E. Payton

    2005-01-01

    Mehlich 3 (M3) is a widely used extractant for evaluating plant available phosphorus (P) in soils and may be quantified using colorimetric or inductively coupled plasma (ICP) spectroscopic methods. Analysis by ICP has recently become increasingly popular in soil?testing labs primarily due to its ability to simultaneously measure multiple elements. Despite the versatility and efficiency of ICP, some laboratories hesitate

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

    PubMed

    John, Harald; Blum, Marc-Michael

    2012-01-01

    Pralidoxime (2-PAM) belongs to the class of monopyridinium oximes with reactivating potency on cholinesterases inhibited by phosphylating organophosphorus compounds (OPC), for example, pesticides and nerve agents. 2-PAM represents an established antidote for the therapy of anticholinesterase poisoning since the late 1950s. Quite high therapeutic concentrations in human plasma (about 13?µg/ml) lead to concentrations in urine being about 100 times higher allowing the use of less sensitive analytical techniques that were used especially in the early years after 2-PAM was introduced. In this time (mid-1950s until the end of the 1970s) 2-PAM was most often analyzed by either paper chromatography or simple UV spectroscopic techniques omitting any sample separation step. These methods were displaced completely after the establishment of column liquid chromatography in the early 1980s. Since then, diverse techniques including cation exchange, size-exclusion, reversed-phase, and ligand-exchange chromatography have been introduced. Today, the most popular method for 2-PAM quantification is ion pair chromatography often combined with UV detection representing more than 50% of all column chromatographic procedures published. Furthermore, electrophoretic approaches by paper and capillary zone electrophoresis have been successfully used but are seldom applied. This review provides a commentary and exhaustive summary of analytical techniques applied to detect 2-PAM in pharmaceutical formulations and biological samples to characterize stability and pharmacokinetics as well as decomposition and biotransformation products. Separation techniques as well as diverse detectors are discussed in appropriate detail allowing comparison of individual preferences and limitations. In addition, novel data on mass spectrometric fragmentation of 2-PAM are provided. PMID:21953823

  4. Conceptual evaluation of population health surveillance programs: method and example.

    PubMed

    El Allaki, Farouk; Bigras-Poulin, Michel; Ravel, André

    2013-03-01

    Veterinary and public health surveillance programs can be evaluated to assess and improve the planning, implementation and effectiveness of these programs. Guidelines, protocols and methods have been developed for such evaluation. In general, they focus on a limited set of attributes (e.g., sensitivity and simplicity), that are assessed quantitatively whenever possible, otherwise qualitatively. Despite efforts at standardization, replication by different evaluators is difficult, making evaluation outcomes open to interpretation. This ultimately limits the usefulness of surveillance evaluations. At the same time, the growing demand to prove freedom from disease or pathogen, and the Sanitary and Phytosanitary Agreement and the International Health Regulations require stronger surveillance programs. We developed a method for evaluating veterinary and public health surveillance programs that is detailed, structured, transparent and based on surveillance concepts that are part of all types of surveillance programs. The proposed conceptual evaluation method comprises four steps: (1) text analysis, (2) extraction of the surveillance conceptual model, (3) comparison of the extracted surveillance conceptual model to a theoretical standard, and (4) validation interview with a surveillance program designer. This conceptual evaluation method was applied in 2005 to C-EnterNet, a new Canadian zoonotic disease surveillance program that encompasses laboratory based surveillance of enteric diseases in humans and active surveillance of the pathogens in food, water, and livestock. The theoretical standard used for evaluating C-EnterNet was a relevant existing structure called the "Population Health Surveillance Theory". Five out of 152 surveillance concepts were absent in the design of C-EnterNet. However, all of the surveillance concept relationships found in C-EnterNet were valid. The proposed method can be used to improve the design and documentation of surveillance programs. It complements existing surveillance evaluation methods. Conceptual evaluation is not a performance-oriented evaluation method and so it is particularly useful for surveillance programs with a valid conceptual framework but limited technical capacity and resources. Such programs would be penalized using existing performance-based evaluation methods. Applying conjointly the conceptual evaluation along with existing performance-oriented evaluation methods will better judge the worth of surveillance programs. We recommend developing a comprehensive surveillance evaluation framework for veterinary and public health surveillance programs that integrates all existing surveillance evaluation tools and provides an appropriate way to evaluate various types of surveillance programs. PMID:23174216

  5. 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…

  6. A disassembly user requirements analysis method, tools and validated examples

    Microsoft Academic Search

    Paul G. Ranky; Reggie J. Caudill; Ketan Limaye; Najeeb Alli; Satishkumar ChamyVelumani; Apoorva Bhatia; Manasi Lonkar

    2002-01-01

    The objective of this research was to create an object component oriented requirements analysis software tool that enables enterprises to analyze and design all critical aspects of their demanufacturing processes over the web and\\/or their company intranets. Our solution provides an analytical method for evaluating various disassembly line manager and operator user requirements, based on appropriate engineering solutions, including the

  7. Wavelets to solve PDE's with local methods Two examples for Navier-Stokes equations

    E-print Network

    Starck, Jean-Luc

    Wavelets to solve PDE's with local methods Two examples for Navier-Stokes equations Numerical Deriaz Erwan.Deriaz@impan.gov.pl PhD Thesis: Wavelets for the simulation of Navier-Stokes in Turbulence.Deriaz@impan.gov.pl Wavelet numerical methods #12;Wavelets to solve PDE's with local methods Two examples for Navier-Stokes

  8. Comparison of temperature and composition measurement by spectroscopic methods for argon-helium arc plasma

    NASA Astrophysics Data System (ADS)

    Xiao, Xiao; Hua, Xueming; Wu, Yixiong

    2015-03-01

    Three different spectroscopic methods were used to calculate the temperature and composition distribution of argon-helium arc plasma-the Fowler-Milne method, the two-line intensity correlation method and the Boltzmann plot method. Experimental errors, including random errors and systematic errors, were analyzed in detail to comparing the accuracy of different methods. Due to the large differences of physical characteristics between argon and helium, there were limited reports on the measurement of temperature and composition distribution in argon-helium arc plasma. To this end, The Fowler-Milne method and the Boltzmann plot method were modified in this paper. Three spectroscopic methods were compared with other's simulation result and showed good agreement with each other, except the Boltzmann plot method which had partly distinction. Through comparison and analysis of error bar in those methods, it was found that both the Fowler-Milne method and the two-line intensity correlation method had less error than the Boltzmann plot method, while the Fowler-Milne method, which is irrelevant to atomic transition probabilities and experimental apparatus calibration, had the minimum error.

  9. Quantitative comparison of analysis methods for spectroscopic optical coherence tomography: reply to comment

    PubMed Central

    Bosschaart, Nienke; van Leeuwen, Ton G.; Aalders, Maurice C.G.; Faber, Dirk J.

    2014-01-01

    We reply to the comment by Kraszewski et al on “Quantitative comparison of analysis methods for spectroscopic optical coherence tomography.” We present additional simulations evaluating the proposed window function. We conclude that our simulations show good qualitative agreement with the results of Kraszewski, in support of their conclusion that SOCT optimization should include window shape, next to choice of window size and analysis algorithm. PMID:25401016

  10. Analysis of interaction between tamoxifen and ctDNA in vitro by multi-spectroscopic methods

    Microsoft Academic Search

    Changqun Cai; Xiaoming Chen; Fei Ge

    2010-01-01

    Multi-spectroscopic methods including resonance light scattering (RLS), ultraviolet spectra (UV), fluorescence spectra, 1H NMR spectroscopy, coupled with thermo-denaturation experiments were firstly used to study the interaction of antitumor drug tamoxifen (TMX) with calf thymus (ctDNA) in acetate buffer solutions (pH 4.55). The interaction of TMX with ctDNA could cause a significant enhancement of RLS intensity, the hyperchromic effect, red shift

  11. 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.

  12. 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

  13. Investigation on the interaction of pyrene with bovine serum albumin using spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Xu, Chengbin; Gu, Jiali; Ma, Xiping; Dong, Tian; Meng, Xuelian

    This paper was designed to investigate the interaction of pyrene with bovine serum albumin (BSA) under physiological condition by spectroscopic methods. Spectroscopic analysis of the emission quenching revealed that the quenching mechanism of BSA by pyrene was static. The binding sites and constants of pyrene-BSA complex were observed to be 1.20 and 2.63 × 106 L mol-1 at 298 K, respectively. The enthalpy change (?H) and entropy change (?S) revealed that van der Waals forces and hydrogen bonds stabilized the pyrene-BSA complex. Energy transfer from tryptophan to pyrene occurred by a FRET (fluorescence resonance energy transfer) mechanism, and the distance (r = 2.72 nm) had been determined. The results of synchronous, three-dimensional fluorescence, and circular dichroism spectra showed that the pyrene induced conformational changes of BSA.

  14. Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite-Time Control

    E-print Network

    Statistical Learning Methods in Linear Algebra and Control Problems: The Example #12; Submitted to Linear Algebra and its Applications Abstract In this paper we show how some difficult linear algebra problems can be "approx* *i- mately" solved using

  15. A new method for the spectroscopic identification of stellar non-radial pulsation modes. I. The method and numerical tests

    E-print Network

    W. Zima

    2006-06-21

    We present the Fourier parameter fit method, a new method for spectroscopically identifying stellar radial and non-radial pulsation modes based on the high-resolution time-series spectroscopy of absorption-line profiles. In contrast to previous methods this one permits a quantification of the statistical significance of the computed solutions. The application of genetic algorithms in seeking solutions makes it possible to search through a large parameter space. The mode identification is carried out by minimizing chi-square, using the observed amplitude and phase across the line profile and their modeled counterparts. Computations of the theoretical line profiles are based on a stellar displacement field, which is described as superposition of spherical harmonics and that includes the first order effects of the Coriolis force. We made numerical tests of the method on a grid of different mono- and multi-mode models for 0 <= l <= 4 in order to explore its capabilities and limitations. Our results show that whereas the azimuthal order m can be unambiguously identified for low-order modes, the error of l is in the range of pm 1. The value of m can be determined with higher precision than with other spectroscopic mode identification methods. Improved values for the inclination can be obtained from the analysis of non-axisymmetric pulsation modes. The new method is ideally suited to intermediatley rotating Delta Scuti and Beta Cephei stars.

  16. 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.

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

    Microsoft Academic Search

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

    2003-01-01

    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(ClO4)2·4H2O and Ca(Picrate)2 in the solvents: acetonitrile (CH3CN), deuterated acetonitrile (CD3CN) and tetrahydrofurane (THF). The determined complex stability constant was: 20277±67dm3mol?1 and corresponding free

  18. Using Mixed Methods to Analyze Video Data: A Mathematics Teacher Professional Development Example

    ERIC Educational Resources Information Center

    DeCuir-Gunby, Jessica T.; Marshall, Patricia L.; McCulloch, Allison W.

    2012-01-01

    This article uses data from 65 teachers participating in a K-2 mathematics professional development research project as an example of how to analyze video recordings of teachers' classroom lessons using mixed methods. Through their discussion, the authors demonstrate how using a mixed methods approach to classroom video analysis allows researchers…

  19. Plant architecture comparison methods: A review of existing algorithms and examples of application

    E-print Network

    Paris-Sud XI, Université de

    Plant architecture comparison methods: A review of existing algorithms and examples of application, France {segura|costes}@supagro.inra.fr Keywords: Plant comparison, edit distances, local similarities, analyze, model and visualize plant architecture in 3-dimensions, this paper focuses on methods dedicated

  20. Sensitivity of Ocean-Atmosphere Coupled Models to the Coupling Method : Example of Tropical Cyclone

    E-print Network

    Sensitivity of Ocean-Atmosphere Coupled Models to the Coupling Method : Example of Tropical Cyclone, the sensitivity of Atmospheric and Oceanic Coupled Models (AOCMs) to the coupling method is investigated. We of a mesoscale atmospheric model (WRF) coupled with a regional oceanic model (ROMS) to simulate the genesis

  1. 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.

  2. 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

  3. 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.

  4. Novel spectroscopic methods for determination of Cromolyn sodium and Oxymetazoline hydrochloride in binary mixture

    NASA Astrophysics Data System (ADS)

    Abdel-Aziz, Omar; El-Kosasy, A. M.; Magdy, N.; El Zahar, N. M.

    2014-10-01

    New accurate, sensitive and selective spectrophotometric and spectrofluorimetric methods were developed and subsequently validated for determination of Cromolyn sodium (CS) and Oxymetazoline HCl (OXY) in binary mixture. These methods include ‘H-point standard addition method (HPSAM) and area under the curve (AUC)' spectrophotometric method and first derivative synchronous fluorescence spectroscopic (FDSFS) method. For spectrophotometric methods, absorbances were recorded at 241.5 nm and 274.9 nm for HPSAM and the wavelength was selected in ranges 232.0-254.0 nm and 216.0-229.0 nm for AUC method, where the concentration was obtained by applying Cramer's rule. For FDSFS method, the first-derivative synchronous fluorescence signal was measured at 290.0 nm, using ?? = 145.0 nm. The suggested methods were validated according to International Conference of Harmonization (ICH) guidelines and the results revealed that they were precise and reproducible. All the obtained results were statistically compared with those of the reported method and there was no significant difference.

  5. 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.

  6. 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.

  7. Spectroscopic and molecular structure investigations of 9-vinylcarbazole by DFT and ab initio method

    NASA Astrophysics Data System (ADS)

    Jone Pradeepa, S.; Sundaraganesan, N.

    2015-02-01

    Fourier transform infrared (FT-IR) and FT-Raman spectra have been recorded and widespread spectroscopic investigations have been carried out on 9-vinylcarbazole (9VC). The optimized geometries, vibrational wavenumbers, intensity of vibrational bands and various atomic charges of 9VC have been investigated using Hartree-Fock (HF) and density functional theory (DFT-B3LYP) method using 6-31G(d,p) as basis set. Experimental fundamental vibrational modes are scrutinized and compared with the calculated results. 13C and 1H NMR spectra were recorded and the chemical shifts of the molecule have been computed using GIAO method. The nonlinear property of the title compound was confirmed by hyperpolarizability. Molecular stability and bond strength was analyzed by Natural Bond Orbital analysis. Electronic structure properties such as UV and frontier molecular orbital examination have been reported.

  8. 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.

  9. Spectroscopic and molecular structure investigations of 9-vinylcarbazole by DFT and ab initio method.

    PubMed

    Jone Pradeepa, S; Sundaraganesan, N

    2015-02-01

    Fourier transform infrared (FT-IR) and FT-Raman spectra have been recorded and widespread spectroscopic investigations have been carried out on 9-vinylcarbazole (9VC). The optimized geometries, vibrational wavenumbers, intensity of vibrational bands and various atomic charges of 9VC have been investigated using Hartree-Fock (HF) and density functional theory (DFT-B3LYP) method using 6-31G(d,p) as basis set. Experimental fundamental vibrational modes are scrutinized and compared with the calculated results. (13)C and (1)H NMR spectra were recorded and the chemical shifts of the molecule have been computed using GIAO method. The nonlinear property of the title compound was confirmed by hyperpolarizability. Molecular stability and bond strength was analyzed by Natural Bond Orbital analysis. Electronic structure properties such as UV and frontier molecular orbital examination have been reported. PMID:25448968

  10. Structures and Encapsulation Motifs of Functional Molecules probed by Laser Spectroscopic and Theoretical methods

    SciTech Connect

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

    2010-04-01

    We report laser spectroscopic 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) , massselected resonance enhanced multiphoton ionization (REMPI) and ultraviolet-ultraviolet holeburning (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 various structures of the complexes and the key interactions that result in the complexation as well as the effect of the host conformation in the resulting complexation mechanism.

  11. Monitoring, Controlling and Safeguarding Radiochemical Streams at Spent Fuel Reprocessing Facilities, Part 1: Optical Spectroscopic Methods

    SciTech Connect

    Bryan, Samuel A.; Levitskaia, Tatiana G.; Schwantes, Jon M.; Orton, Christopher R.; Peterson, James M.; Casella, Amanda J.

    2012-02-07

    Abstract: The International Atomic Energy Agency (IAEA) has established international safeguards standards for fissionable material at spent fuel reprocessing plants to ensure that significant quantities of weapons-useable nuclear material are not diverted from these facilities. For large throughput nuclear facilities, it is difficult to satisfy the IAEA safeguards accountancy goal for detection of abrupt diversion. Currently, methods to verify material control and accountancy (MC&A) at these facilities require time-consuming and resource-intensive destructive assay (DA). Leveraging new on-line non-destructive assay (NDA) process monitoring techniques in conjunction with the traditional and highly precise DA methods may provide an additional measure to nuclear material accountancy which would potentially result in a more timely, cost-effective and resource efficient means for safeguards verification at such facilities. By monitoring process control measurements (e.g. flowrates, temperatures, or concentrations of reagents, products or wastes), abnormal plant operations can be detected. Pacific Northwest National Laboratory (PNNL) is developing on-line NDA process monitoring technologies based upon gamma-ray and optical spectroscopic measurements to potentially reduce the time and resource burden associated with current techniques. The Multi-Isotope Process (MIP) Monitor uses gamma spectroscopy and multivariate analysis to identify off-normal conditions in process streams. The spectroscopic monitor continuously measures chemical compositions of the process streams including actinide metal ions (U, Pu, Np), selected fission products, and major stable flowsheet reagents using UV-Vis, Near IR and Raman spectroscopy. Multi-variate analysis is also applied to the optical measurements in order to quantify concentrations of analytes of interest within a complex array of radiochemical streams. This paper will provide an overview of these methods and reports on-going efforts to develop and demonstrate the technologies. This paper is Part 1 of a two part series, and focuses on the optical spectroscopy based process monitoring methods.

  12. Dual window method for processing spectroscopic optical coherence tomography signals with high spectral and spatial resolution

    NASA Astrophysics Data System (ADS)

    Robles, Francisco E.; Graf, Robert N.; Wax, Adam

    2009-02-01

    The generation of spectroscopic optical coherence tomography (SOCT) signals suffers from an inherent trade off between spatial and spectral resolution. Here, we present a dual window (DW) method that uses two Gaussian windows to simultaneously obtain high spectral and spatial resolution. We show that the DW method probes the Winger time-frequency distribution (TFD) with two orthogonal windows set by the standard deviation of the Gaussian windows used for processing. We also show that in the limit of an infinitesimally narrow window, combined with a large window, this method is equivalent to the Kirkwood & Richaczek TFD and, if the real part is taken, it is equivalent to the Margenau & Hill (MH) TFD. We demonstrate the effectiveness of the method by simulating a signal with four components separated in depth or center frequency. Six TFD are compared: the ideal, the Wigner, the MH, narrow window short time Fourier transform (STFT), wide window STFT, and the DW. The results show that the DW method contains features of the Wigner TFD, and that it contains the highest spatial and spectral resolution that is free of artifacts. This method can enable powerful applications, including accurate acquisition of the spectral information for cancer diagnosis.

  13. Discussion of methods in building and validating a model: example of amino acid metabolism in ruminants.

    E-print Network

    Paris-Sud XI, Université de

    Discussion of methods in building and validating a model: example of amino acid metabolism of the amino acid metabolism in the lactating cow. The decisions taken at each step of the modelling process (lysine and methionine in the French PDI system (Rulquin et al, 1993) or ten essential amino acids

  14. Statistical Learning Methods in Linear Algebra and Control Problems: The Example of FiniteTime Control

    E-print Network

    Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite of New Mexico, Albu­ querque, NM 87131, USA. E­mail: vlad@math.unm.edu 0 #12; Submitted to Linear Algebra and its Applications Abstract In this paper we show how some difficult linear algebra problems can

  15. Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite-Time Control

    E-print Network

    Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite 87131, USA. E-mail: vlad@math.unm.edu 0 #12;Submitted to Linear Algebra and its Applications Abstract In this paper we show how some difficult linear algebra problems can be "approxi- mately" solved using

  16. Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite-Time Control

    E-print Network

    Statistical Learning Methods in Linear Algebra and Control Problems: The Example of Finite of New Mexico, Albu- querque, NM 87131, USA. E-mail: vlad@math.unm.edu 0 #12;Submitted to Linear Algebra and its Applications Abstract In this paper we show how some di cult linear algebra problems can

  17. Obtaining Sensitive Data Through the Web: An Example of Design and Methods

    E-print Network

    Saroiu, Stefan

    Obtaining Sensitive Data Through the Web: An Example of Design and Methods Atar Baer,1 Stefan improvements to the quality of epidemiologic exposure measurement by pro- viding privacy and convenience, methodology and implementation issues that emerge in con- ducting a Web-based epidemiologic study. We also

  18. Some illustrative examples of the use of a spectral-element method in ocean acoustics

    E-print Network

    Komatitsch, Dimitri

    the wide variety of media that can be considered within the framework of this method. Finally, a movie Society of America PACS numbers: 43.20.Gp, 43.30.Ma, 43.58.Ta [JL] Date Received: December 2, 2011 Date Express Letters [DOI: 10.1121/1.3682459] Published Online 16 February 2012 #12;examples including a movie

  19. 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.

  20. 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.

  1. Example 1, Section 2.3, page 107 Hill-Huntington Method: Divisor with Geometric Mean Rounding

    E-print Network

    Lee, Carl

    Example 1, Section 2.3, page 107 Hill-Huntington Method: Divisor with Geometric Mean Rounding Total divisor just above the smallest of the threshold divisors. #12;Example 1, Section 2.3, page 107 Hill-Huntington

  2. 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

  3. 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...

  4. Determination of Cephalexin Monohydrate in Pharmaceutical Dosage Form by Stability-Indicating RP-UFLC and UV Spectroscopic Methods

    PubMed Central

    Panda, Sagar Suman; Ravi Kumar, Bera V. V.; Dash, Rabisankar; Mohanta, Ganeswar

    2013-01-01

    An ultra-fast liquid chromatographic method and two UV spectroscopic methods were developed for the determination of cephalexin monohydrate in pharmaceutical dosage forms. Isocratic separation was performed on an Enable C18G column (250 mm × 4.6 mm i.d., 5 ?m) using methanol:0.01 M TBAHS (50:50, v/v) as the mobile phase at a flow rate of 1.0 ml/min. The PDA detection wavelength was set at 254 nm. The UV spectroscopic method was performed at 261 nm and at 256–266 nm for the AUC method using a phosphate buffer (pH=5.5). The linearity was observed over a concentration range of 1.0–120 ?g/ml for UFLC and both of the UV spectroscopic methods (correlation coefficient=0.999). The developed methods were validated according to ICH guidelines. The relative standard deviation values for the intraday and interday precision studies were < 2%, and the accuracy was > 99% for all of the three methods. The developed methods were used successfully for the determination of cephalexin in dry syrup formulation. PMID:24482771

  5. Growing string method with interpolation and optimization in internal coordinates: Method and examples

    NASA Astrophysics Data System (ADS)

    Zimmerman, Paul M.

    2013-05-01

    The growing string method (GSM) has proven especially useful for locating chemical reaction paths at low computational cost. While many string methods use Cartesian coordinates, these methods can be substantially improved by changes in the coordinate system used for interpolation and optimization steps. The quality of the interpolation scheme is especially important because it determines how close the initial path is to the optimized reaction path, and this strongly affects the rate of convergence. In this article, a detailed description of the generation of internal coordinates (ICs) suitable for use in GSM as reactive tangents and in string optimization is given. Convergence of reaction paths is smooth because the IC tangent and orthogonal directions are better representations of chemical bonding compared to Cartesian coordinates. This is not only important quantitatively for reducing computational cost but also allows reaction paths to be described with smoothly varying chemically relevant coordinates. Benchmark computations with challenging reactions are compared to previous versions of GSM and show significant speedups. Finally, a climbing image scheme is included to improve the quality of the transition state approximation, ensuring high reliability of the method.

  6. Growing string method with interpolation and optimization in internal coordinates: method and examples.

    PubMed

    Zimmerman, Paul M

    2013-05-14

    The growing string method (GSM) has proven especially useful for locating chemical reaction paths at low computational cost. While many string methods use Cartesian coordinates, these methods can be substantially improved by changes in the coordinate system used for interpolation and optimization steps. The quality of the interpolation scheme is especially important because it determines how close the initial path is to the optimized reaction path, and this strongly affects the rate of convergence. In this article, a detailed description of the generation of internal coordinates (ICs) suitable for use in GSM as reactive tangents and in string optimization is given. Convergence of reaction paths is smooth because the IC tangent and orthogonal directions are better representations of chemical bonding compared to Cartesian coordinates. This is not only important quantitatively for reducing computational cost but also allows reaction paths to be described with smoothly varying chemically relevant coordinates. Benchmark computations with challenging reactions are compared to previous versions of GSM and show significant speedups. Finally, a climbing image scheme is included to improve the quality of the transition state approximation, ensuring high reliability of the method. PMID:23676024

  7. Comment on “Quantitative comparison of analysis methods for spectroscopic optical coherence tomography”

    PubMed Central

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

    2014-01-01

    In a recent paper by Bosschaart et al. [Biomed. Opt. Express 4, 2570 (2013)] various algorithms of time-frequency signal analysis have been tested for their performance in blood analysis with spectroscopic optical coherence tomography (sOCT). The measurement of hemoglobin concentration and oxygen saturation based on blood absorption spectra have been considered. Short time Fourier transform (STFT) was found as the best method for the measurement of blood absorption spectra. STFT was superior to other methods, such as dual window Fourier transform. However, the algorithm proposed by Bosschaart et al. significantly underestimates values of blood oxygen saturation. In this comment we show that this problem can be solved by thorough design of STFT algorithm. It requires the usage of a non-gaussian shape of STFT window that may lead to an excellent reconstruction of blood absorption spectra from OCT interferograms. Our study shows that sOCT can be potentially used for estimating oxygen saturation of blood with the accuracy below 1% and the spatial resolution of OCT image better than 20 ?m. PMID:25401015

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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

  13. 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.

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

    PubMed

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

    2015-02-25

    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 ?H(0) and ?S(0). 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. PMID:25228036

  15. Analysis of interaction between tamoxifen and ctDNA in vitro by multi-spectroscopic methods.

    PubMed

    Cai, Changqun; Chen, Xiaoming; Ge, Fei

    2010-07-01

    Multi-spectroscopic methods including resonance light scattering (RLS), ultraviolet spectra (UV), fluorescence spectra, (1)H NMR spectroscopy, coupled with thermo-denaturation experiments were firstly used to study the interaction of antitumor drug tamoxifen (TMX) with calf thymus (ctDNA) in acetate buffer solutions (pH 4.55). The interaction of TMX with ctDNA could cause a significant enhancement of RLS intensity, the hyperchromic effect, red shift of absorption spectra and the fluorescence quenching of TMX, indicating that there is an inserting interaction between TMX and ctDNA. This inference was confirmed by (1)H NMR spectroscopy. The chemical shift of the benzene proton changes significantly which indicates that TMX could insert into the base pairs of ctDNA. These studies are valuable for a better understanding the mode of TMX-ctDNA interaction further, which are important and useful for designing of new ctDNA targeted drug. And the antitumor drug TMX inserted directly into ctDNA in vitro, which can provide a lot of useful information to explore the development of new and highly effective anti-cancer drugs. PMID:20392665

  16. Analysis of interaction between tamoxifen and ctDNA in vitro by multi-spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Cai, Changqun; Chen, Xiaoming; Ge, Fei

    2010-07-01

    Multi-spectroscopic methods including resonance light scattering (RLS), ultraviolet spectra (UV), fluorescence spectra, 1H NMR spectroscopy, coupled with thermo-denaturation experiments were firstly used to study the interaction of antitumor drug tamoxifen (TMX) with calf thymus (ctDNA) in acetate buffer solutions (pH 4.55). The interaction of TMX with ctDNA could cause a significant enhancement of RLS intensity, the hyperchromic effect, red shift of absorption spectra and the fluorescence quenching of TMX, indicating that there is an inserting interaction between TMX and ctDNA. This inference was confirmed by 1H NMR spectroscopy. The chemical shift of the benzene proton changes significantly which indicates that TMX could insert into the base pairs of ctDNA. These studies are valuable for a better understanding the mode of TMX-ctDNA interaction further, which are important and useful for designing of new ctDNA targeted drug. And the antitumor drug TMX inserted directly into ctDNA in vitro, which can provide a lot of useful information to explore the development of new and highly effective anti-cancer drugs.

  17. Estimation of ?- and ?-donor properties of heterocyclic thioamides by spectroscopic and magnetic resonance methods.

    PubMed

    Chernov'yants, Margarita S; Khohlov, Evgeniy V; Bondarenko, Gennadiy I; Burykin, Igor V

    2011-10-15

    The charge-transfer complexes (CTC) of few thioamide: 1-methylimidazoline-2-thione (MMI), 3-methyl-1-ethoxycarbonilimidazoline-2-thione (Carb), 5-methylbenzimidazoline-2-thione (BIZ), benzothiazoline-2-thione (BTZ), benzoxazoline-2-thione (BOZ) as ?-donors and diiodine as ?-acceptor were studied by spectroscopic methods (UV/Vis, (1)H NMR). CTC formation constants of thioamides with diiodine were determined using the function of the average-iodine number. The charge-transfer complexes of thioamides as ?-donors with tetracyanoethylene (TCNE) as ?-electron acceptor, were studied by UV-spectroscopy in dichloromethane and chloroform solutions. The mechanism of interaction MMI and Carb with TCNE have been studied by EPR spectroscopy. Spectral characteristics and formation constants are discussed in the terms of electron donor affinity of thioamides and the nature of the organic solvent used. The ionization potentials of donors were estimated from the CT transition energies of their complexes. The photolytic equilibrium constants of five thioamides are determined using pH-metric titrations. PMID:21788156

  18. Practical extracting method of PEB parameters by using rotating compensator spectroscopic ellipsometer

    NASA Astrophysics Data System (ADS)

    Kim, Hyoung-Hee; Kwon, Young-Keun; Park, Seung-Wook; Bang, Kyung-Yoon; An, Ilsin; Lee, Kun-Sang; Oh, Hye-Keun

    2003-06-01

    It is important that more accurate process parameters are extracted to predict the results of each process by simulation. It is well known that both refractive index and absorption coefficient of photoresist (PR) are varied when the thickness of PR is changed during post exposure bake (PEB) process due to the de-protection of polymer and decrease of free volume. We applied fast scanning rotating compensator spectroscopic ellipsometry (RCSE) to PEB parameters extraction of chemically amplified resist (CAR). It is possible to analyze thin film properties such as refractive index with respect to each exposure wavelength. But we only used the obtained resist thickness change data of exposed CAR before and after PEB by using RCSE in order to find out the easiest way of extracting correct PEB parameters. The decreasing of PR thickness during PEB was measured. Exposure and PEB conditions were changed for various RCSE measurements and the differences of the optical and physical properties were used to extract the PEB parameters; kamp, kloss and activation energy of de-protection. This method can be easily adopted in a normal fab and lab so that one can easily determine the correct PEB parameters.

  19. 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.

  20. The interaction of plant-growth regulators with serum albumin: molecular modeling and spectroscopic methods.

    PubMed

    Dong, Sheying; Li, Zhiqin; Shi, Ling; Huang, Guiqi; Chen, Shuangli; Huang, Tinglin

    2014-05-01

    The affinity between two plant-growth regulators (PGRs) and human serum albumin (HSA) was investigated by molecular modeling techniques and spectroscopic methods. The results of molecular modeling simulations revealed that paclobutrazol (PAC) could bind on both site I and site II in HSA where the interaction was easier, while uniconazole (UNI) could not bind with HSA. Furthermore, the results of fluorescence spectroscopy, three-dimensional (3D) fluorescence spectroscopy and circular dichroism (CD) spectroscopy suggested that PAC had a strong ability to quench the intrinsic fluorescence of HSA. The binding affinity (Kb) and the amounts of binding sites (n) between PAC and HSA at 291 K were estimated as 2.37×10(5) mol L(-1) and 1, respectively, which confirm that PAC mainly binds on site II of HSA. An apparent distance between the Trp214 and PAC was 4.41 nm. Additionally, the binding of PAC induced the conformational changes of disulfide bridges of HSA with the decrease of ?-helix content. These studies provide more information on the potential toxicological effects and environmental risk assessment of PGRs. PMID:24569069

  1. The Use of Matrix Methods in the Modeling of Spectroscopic Data Sets

    PubMed Central

    Henry, Eric R.

    1997-01-01

    We describe a general approach to the model-based analysis of sets of spectroscopic data that is built upon the techniques of matrix analysis. A model hypothesis may often be expressed by writing a matrix of measured spectra as the product of a matrix of spectra of individual molecular species and a matrix of corresponding species populations as a function of experimental conditions. The modeling procedure then requires the simultaneous determination of a set of species spectra and a set of model parameters (from which the populations are derived), such that this product yields an optimal description of the measured spectra. This procedure may be implemented as an optimization problem in the space of the (possibly nonlinear) model parameters alone, coupled with the efficient solution of a corollary linear optimization problem using matrix decomposition methods to obtain a set of species spectra corresponding to any set of model parameters. Known species spectra, as well as other information and assumptions about spectral shapes, may be incorporated into this general framework, using parametrized analytical functional forms and basis-set techniques. The method by which assumed relationships between global features (e.g., peak positions) of different species spectra may be enforced in the modeling without otherwise specifying the shapes of the spectra will be shown. We also consider the effect of measurement errors on this approach and suggest extensions of the matrix-based least-squares procedures applicable to situations in which measurement errors may not be assumed to be normally distributed. A generalized analysis procedure is introduced for cases in which the species spectra vary with experimental conditions. PMID:9017194

  2. Importance of Tissue Preparation Methods in FTIR Micro-Spectroscopical Analysis of Biological Tissues: 'Traps for New Users'.

    PubMed

    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

  3. 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

  4. Statistical Learning Methods in Linear Algebra Problems: The Example of Finite-Time Control of Uncertain Linear Systems

    E-print Network

    Statistical Learning Methods in Linear Algebra Problems: The Example of Finite. Koltchinskiix. January 7, 2001 To submit to Linear Algebra difficult linear algebra problems can be "ap* *proximately" solved using statistical learning methods

  5. Chemical Characterization of Riverine Dissolved Organic Matter Using a Combination of Spectroscopic and Pyrolytic Methods

    NASA Astrophysics Data System (ADS)

    Templier, J.; Derenne, S.

    2006-12-01

    It is now well established that riverine dissolved organic matter (DOM) play a major role in environmental processes. However natural organic matter exhibit different properties depending on their sources and the fractions considered. As a result chemical characterization of DOM has appeared essential for a better understanding of their reactivity. The purpose of this work was to characterize all of the DOM at molecular level, including the non-hydrolysable fraction, which is a major part of this OM. To this aim a new analytical approach had to be considered. A combination of spectroscopic and pyrolytic methods has been applied to various fractions of DOM originating from different catchments (French and Amazonian rivers). The fractions were termed hydrophilic, transphilic and colloids according to the IHSS fractionation procedure, and account for at least 70% of the total dissolved organic carbon. Solid state 13C NMR and FTIR afford information on the nature and relative abundance of the chemical functions occurring in macromolecules. Differential thermogravimetric analysis allows to determine the thermal behaviour of the studied material and hence to optimize analytical pyrolysis conditions. Curie point pyrolysis combined to gas chromatography and mass spectrometry leads to identification of characteristic pyrolysis products, some of them being specific of a macromolecular source. Additional information can be provided by thermochemolysis with tetramethylammonium hydroxide (TMAH). TMAH was shown to allow an increase in the efficiency of the cracking of macromolecular structures and an enhancement of the detection of the polar pyrolysis products especially due to methylation of the alcohol, phenol and acid groups. The results obtained have established the importance of terrestrial contribution to DOM. Hydrophobic fractions mainly originate from lignin-derived units, whereas transphilic fractions mostly contain cellulose units together with lignin derived ones and substantial amount of nitrogen-containing moieties. Characterization of colloidal fraction has indicated the presence of compounds from bacterial origin, especially specific nitrogen-containing molecules that are characteristic pyrolysis products of peptidoglycans, along with lignin-derived units. However pyrolysis has revealed significant differences in the detection of nitrogen-containing molecules, which do not parallel nitrogen content of the fractions. Moreover in hydrophobic and transphilic fractions the molecular structure of these compounds, which are mainly nitrogen- and oxygen- containing molecules, has not allowed to ascertain their origin. As the major biological sources of organic nitrogen (proteins, amino sugars, or tetrapyrrole pigments) involve differences in the main nitrogen functionality, two additional spectroscopic methods, namely X-ray photoelectron spectroscopy (XPS) and solid state 15N NMR, have been used to determine the nitrogen functional groups (amide, amine, and N-heterocycle) present in the different fractions of DOM. The combination of these two methods has revealed the occurrence of different functionality of nitrogen, with relative contributions depending on the considered fraction. It has also appeared that Curie point pyrolysis does not account for the presence of nitrogen in macromolecules with the same efficiency depending on the functional group involved. This study has highlighted the importance of combining different analytical approaches to obtain a whole insight into chemical structure of OM and avoid biased information.

  6. Evaluation of the Compton camera method for spectroscopic imaging with ambient-temperature detector technology

    NASA Astrophysics Data System (ADS)

    Earnhart, Jonathan R. D.; Prettyman, Thomas H.; Ianakiev, Kiril D.; Gardner, Robin P.

    1999-10-01

    A prototype Compton camera using ambient-temperature semiconductor detectors is developed for gamma ray spectroscopic imaging. Two camera configurations are evaluated, one using an intrinsic silicon detector for the front plane detector and the other using a CdZnTe detector for the front plane. Both configurations use a large-volume coplanar grid CdZnTe detector for the back plane. The effect of detector noise, energy resolution, and timing resolution on camera performance is described. Technical issues underlying the development of Compton cameras for spectroscopic imaging are presented and imaging of radioactive sources is demonstrated.

  7. Spectroscopic methods for the analysis of celadonite and glauconite in Roman green wall paintings

    Microsoft Academic Search

    Ligia Maria Moretto; Emilio Francesco Orsega; Gian Antonio Mazzocchin

    One set of samples from wall paintings of the Xth Regio of Italy containing green colours was analysed exploiting different spectroscopic techniques, aiming to identify the pigments used. The possibility to distinguish between glauconite and celadonite, the most common green pigments used in such paintings, was of particular interest. Samples of celadonite from Monte Baldo and glauconite from Belgium were

  8. 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 1800-1000cm(-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 0.005mgg(-)(1) and 0.018mgg(-)(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

  9. An alternative method for determination of oscillator strengths: The example of Sc II

    NASA Astrophysics Data System (ADS)

    Ruczkowski, J.; Elantkowska, M.; Dembczy?ski, J.

    2014-09-01

    We describe our method for determining oscillator strengths and hyperfine structure splittings that is an alternative to the commonly used, purely theoretical calculations, or to the semi-empirical approach combined with theoretically calculated transition integrals. We have developed our own computer programs that allow us to determine all attributes of the structure of complex atoms starting from the measured frequencies emitted by the atoms. As an example, we present the results of the calculation of the structure, electric dipole transitions, and hyperfine splittings of Sc II. The angular coefficients of the transition matrix in pure SL coupling were found from straightforward Racah algebra. The transition matrix was transformed into the actual intermediate coupling by the fine structure eigenvectors obtained from the semi-empirical approach. The transition integrals were treated as free parameters in the least squares fit to experimental gf values. For most transitions, the experimental and the calculated gf-values are consistent with the accuracy claimed in the NIST compilation.

  10. Integrable models for quantum media excited by laser radiation: a method, physical interpretation, and examples

    E-print Network

    Vadim A. Savva; Vadim I. Zelenkov

    2014-03-31

    A method to build various integrable models for description of coherent excitation of multilevel media by laser pulses is suggested. Distribution functions over the energy levels of quantum systems depending on the time and frequency detuning are obtained. The distributions follow from Schr\\"odinger equation exact solutions and give the complete dynamical description of laser-excited quantum multilevel systems. Interpretation based on the Fourier spectra of the probability amplitudes of a quantum system is presented. The spectra are expressed in terms of orthonormal polynomials and their weight functions. Matrix elements of the dipole transitions between levels are equal to coefficients of the recurrence formula for the orthonormal polynomial system. Some examples are presented. The Kravchuk oscillator family as an integrable model is constructed to describe the coherent excitation dynamics of multilevel resonance media. It is based on the use of the Kravchuk orthogonal polynomials. The Kravchuk oscillator excitation dynamics is described by the binomial distribution of energy level populations and the distribution parameter depends on excitation conditions. Two known basic models in quantum physics -- the harmonic oscillator and two-level system are the special representatives of the Kravchuk oscillator family.

  11. 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/.

  12. 26 CFR 1.482-8 - Examples of the best method rule.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ...the examples in these regulations, these examples...such as discounts, insurance, warranty costs...communications equipment in Europe. There are extensive...sold in the U.S. and Europe are physically identical...Election to apply regulation to earlier taxable...

  13. 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.

  14. Evaluation of vibrational spectroscopic methods to identify and quantify multiple adulterants in herbal medicines.

    PubMed

    Rooney, Jeremy S; McDowell, Arlene; Strachan, Clare J; Gordon, Keith C

    2015-06-01

    To counter the growth of herbal medicines adulterated with pharmaceuticals crossing borders, rapid, inexpensive and non-destructive analytical techniques, that can handle complex matrices, are required. Since mid-infrared (MIR), near infrared (NIR) and Raman spectroscopic techniques meet these criteria, their performance in identifying adulterants in seized weightloss herbal medicines is definitively determined. Initially a validated high pressure liquid chromatography methodology was used for reference identification and quantification of the adulterants sibutramine H2O·HCl, fenfluramine HCl and phenolphthalein. Of 38 products, only sibutramine and phenolphthalein were detected by HPLC. The spectroscopic measurements showed Raman was ill-suited due to sample burning and emission while NIR lacked adulterant selectivity. Conversely, MIR demonstrated apt identification performance, which manifested as spectrally meaningful separation based on the presence and type of adulterant during principal component analysis (test set validated). Partial least squares regression models were constructed from the MIR training sets for sibutramine and phenolphthalein - both models fitted the training set data well. Average test set prediction errors were 0.8% for sibutramine and 2.2% for phenolphthalein over the respective concentration ranges of 1.7-11.7% and 0.9-34.4%. MIR is apposite for the screening of anorectic and laxative adulterants and is the most viable technique for wider adulterant screening in herbal medicines. PMID:25863375

  15. 26 CFR 1.482-8 - Examples of the best method rule.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... INCOME TAX (CONTINUED) INCOME TAXES Adjustments § 1.482-8 Examples...year 1, FP introduces Product X, an entertainment device targeted primarily at the...start of year 4, FP develops a new entertainment device, Product Y. Like Product...

  16. 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

  17. 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.

  18. Study of the interaction between esculetin and human serum albumin by multi-spectroscopic method and molecular modeling

    NASA Astrophysics Data System (ADS)

    Yue, Yuanyuan; Zhang, Yaheng; Qin, Jin; Chen, Xingguo

    2008-10-01

    Esculetin derived from Cortex fraxin plays an important role as a traditional Chinese medicine because of its unique pharmacological properties. The interactions between esculetin and HSA were studied by fluorescence spectroscopic techniques under similar to human physiologic conditions. The binding parameters have been evaluated by fluorescence quenching methods. The results proved the mechanism of fluorescence quenching of HSA while interacting with esculetin is due to the formation of esculetin-HSA complex formation. The thermodynamic parameters like ? H0 and ? S0 were calculated to be -14.62 kJ/mol and 38.93 J/mol/K, respectively, which proves main interaction between esculetin and HSA is hydrophobic contact, but the electrostatic interaction cannot be excluded, which in agreement with the result of molecular docking study. The distance r between donor (HSA) and acceptor (esculetin) was obtained according to the Förster's theory of non-radiative energy transfer and found to be 2.89 nm. From the high value of fluorescence anisotropy ( r = 0.07) it was argued that the probe molecular was located in motionally restricted environment of the protein. The alterations of protein secondary structure in the presence of esculetin were confirmed by the evidences from UV, FT-IR and CD spectroscopes. In addition, the effects of common ions and amino acids on the constants of esculetin-HSA complex were also discussed.

  19. Specific binding and inhibition of 6-benzylaminopurine to catalase: multiple spectroscopic methods combined with molecular docking study.

    PubMed

    Xu, Qin; Lu, Yanni; Jing, Longyun; Cai, Lijuan; Zhu, Xinfeng; Xie, Ju; Hu, Xiaoya

    2014-04-01

    6-Benzylaminopurine (6-BA) is a kind of cytokinin which could regulate the activities of the antioxidant defense system of plants. In this work, its interaction with and inhibition of beef liver catalase have been systematically investigated using spectroscopic, isothermal titration calorimetric and molecular docking methods under physiological conditions. The fluorescence quenching of beef liver catalase (BLC) by 6-BA is due to the formation of 6-BA-BLC complex. Hydrogen bonds and van der Waals interactions play major roles in stabilizing the complex. The Stern-Volmer quenching constant, binding constant, the corresponding thermodynamic parameters and binding numbers were measured. The results of UV-vis absorption, three-dimensional fluorescence, synchronous fluorescence and circular dichroism spectroscopic results demonstrate that the binding of 6-BA results in the micro-environment change around tyrosine (Tyr) and tryptophan (Trp) residues of BLC. The BLC-mediated conversion of H2O2 to H2O and O2, in the presence and absence of 6-BA, was also studied. Lineweaver-Burk plot indicates a noncompetitive type of inhibition. Molecular docking study was used to find the binding sites. PMID:24412785

  20. Monitoring, Controlling and Safeguarding Radiochemical Streams at Spent Fuel Reprocessing Facilities, Part 2: Gamma-Ray Spectroscopic Methods

    SciTech Connect

    Schwantes, Jon M.; Bryan, Samuel A.; Orton, Christopher R.; Levitskaia, Tatiana G.; Fraga, Carlos G.

    2012-02-10

    The International Atomic Energy Agency (IAEA) has established international safeguards standards for fissionable material at spent fuel reprocessing plants to ensure that significant quantities of weapons-useable nuclear material are not diverted from these facilities. For large throughput nuclear facilities, it is difficult to satisfy the IAEA safeguards accountancy goal for detection of abrupt diversion. Currently, methods to verify material control and accountancy (MC&A) at these facilities require time-consuming and resource-intensive destructive assay (DA). Leveraging new on-line non-destructive assay (NDA) process monitoring techniques in conjunction with the traditional and highly precise DA methods may provide an additional measure to nuclear material accountancy which would potentially result in a more timely, cost-effective and resource efficient means for safeguards verification at such facilities. By monitoring process control measurements (e.g. flowrates, temperatures, or concentrations of reagents, products or wastes), abnormal plant operations can be detected. Pacific Northwest National Laboratory (PNNL) is developing on-line NDA process monitoring technologies based upon gamma-ray and optical spectroscopic measurements to potentially reduce the time and resource burden associated with current techniques. The Multi-Isotope Process (MIP) Monitor uses gamma spectroscopy and multivariate analysis to identify off-normal conditions in process streams. The spectroscopic monitor continuously measures chemical compositions of the process streams including actinide metal ions (U, Pu, Np), selected fission products, and major stable flowsheet reagents using UV-Vis, Near IR and Raman spectroscopy. Multi-variate analysis is also applied to the optical measurements in order to quantify concentrations of analytes of interest within a complex array of radiochemical streams. This paper will provide an overview of these methods and reports on-going efforts to develop and demonstrate the technologies. This paper is Part 2 of a two part series, and focuses on the gamma spectroscopy based, Multi-Isotope Process (MIP) Monitor method.

  1. Monitoring, Controlling and Safeguarding Radiochemical Streams at Spent Fuel Reprocessing Facilities with Optical and Gamma-Ray Spectroscopic Methods

    SciTech Connect

    Schwantes, Jon M.; Bryan, Samuel A.; Orton, Christopher R.; Levitskaia, Tatiana G.; Fraga, Carlos G.

    2012-11-06

    The International Atomic Energy Agency (IAEA) has established international safeguards standards for fissionable material at spent fuel reprocessing plants to ensure that significant quantities of weapons-useable nuclear material are not diverted from these facilities. For large throughput nuclear facilities, it is difficult to satisfy the IAEA safeguards accountancy goal for detection of abrupt diversion. Currently, methods to verify material control and accountancy (MC&A) at these facilities require time-consuming and resourceintensive destructive assay (DA). Leveraging new on-line non-destructive assay (NDA) process monitoring techniques in conjunction with the traditional and highly precise DA methods may provide an additional measure to nuclear material accountancy which would potentially result in a more timely, cost-effective and resource efficient means for safeguards verification at such facilities. By monitoring process control measurements (e.g. flowrates, temperatures, or concentrations of reagents, products or wastes), abnormal plant operations can be detected. Pacific Northwest National Laboratory (PNNL) is developing on-line NDA process monitoring technologies based upon gamma-ray and optical spectroscopic measurements to potentially reduce the time and resource burden associated with current techniques. The Multi-Isotope Process (MIP) Monitor uses gamma spectroscopy and multivariate analysis to identify offnormal conditions in process streams. The spectroscopic monitor continuously measures chemical compositions of the process streams including actinide metal ions (U, Pu, Np), selected fission products, and major stable flowsheet reagents using UV-Vis, Near IR and Raman spectroscopy. Multi-variate analysis is also applied to the optical measurements in order to quantify concentrations of analytes of interest within a complex array of radiochemical streams. This paper will provide an overview of these methods and reports on-going efforts to develop and demonstrate the technologies.

  2. Integrating case study and survey research methods: an example in information systems

    Microsoft Academic Search

    Guy G. Gable

    1994-01-01

    The case for combining research methods generally, and more specifically that for combining qualitative and quantitative methods, is strong. Yet, research designs that extensively integrate both fieldwork (e.g. case studies) and survey research are rare. Moreover, some journals tend tacitly to specialize by methodology thereby encouraging purity of method. The multi-method model of research while not new, has not been

  3. Assessment of new cationic porphyrin binding to plasma proteins by planar microarray and spectroscopic methods.

    PubMed

    Gyulkhandanyan, Aram; Gyulkhandanyan, Lusine; Ghazaryan, Robert; Fleury, Fabrice; Angelini, Marie; Gyulkhandanyan, Grigor; Sakanyan, Vehary

    2013-04-01

    Porphyrins have a unique aromatic structure determining particular photochemical properties that make them promising photosensitizers for anticancer therapy. Previously, we synthesized a set of artificial porphyrins by modifying side-chain functional groups and introducing different metals into the core structure. Here, we have performed a comparative study of the binding properties of 29 cationic porphyrins with plasma proteins by using microarray and spectroscopic approaches. The porphyrins were noncovalently immobilized onto hydrogel-covered glass slides and probed to bio-conjugated human and bovine serum albumins, as well as to human hemoglobin. The signal detection was carried out at the near-infrared fluorescence wavelength (800?nm) that enabled the effect of intrinsic visible wavelength fluorescence emitted by the porphyrins tested to be discarded. Competition assays on porphyrin microarrays indicated that long-chain fatty acids (FAs) (palmitic and stearic acids) decrease porphyrin binding to both serum albumin and hemoglobin. The binding affinity of different types of cationic porphyrins for plasma proteins was quantitatively assessed in the absence and presence of FAs by fluorescent and absorption spectroscopy. Molecular docking analysis confirmed results that new porphyrins and long-chain FAs compete for the common binding site FA1 in human serum albumin and meso-substituted functional groups in porphyrins play major role in the modulation of conformational rearrangements of the protein. PMID:22871064

  4. 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.

  5. Interaction of tetramethylpyrazine with two serum albumins by a hybrid spectroscopic method

    NASA Astrophysics Data System (ADS)

    Cheng, Zhengjun

    The interactions of tetramethylpyrazine (TMPZ) with bovine serum albumin (BSA) and human serum albumin (HSA) have been investigated by various spectroscopic techniques. Fluorescence tests showed that TMPZ could bind to BSA/HSA to form complexes. The binding constants of TMPZ-BSA and TMPZ-HSA complexes were observed to be 1.442 × 104 and 3.302 × 104 M-1 at 298 K, respectively. The thermodynamic parameters (?G, ?H and ?S) calculated on the basis of different temperatures revealed that the binding of TMPZ-HSA was mainly depended on hydrophobic interaction, and yet the binding of TMPZ-BSA might involve hydrophobic interaction strongly and electrostatic interaction. The results of synchronous fluorescence, three-dimensional fluorescence, UV-vis absorption, FT-IR and CD spectra showed that the conformations of both BSA and HSA altered with the addition of TMPZ. The binding average distance between TMPZ and BSA/HSA was evaluated according to Föster non-radioactive energy transfer theory. In addition, with the aid of site markers (such as, phenylbutazone, ibuprofen and digitoxin), TMPZ primarily bound to tryptophan residues of BSA/HSA within site I (sub-domain II A).

  6. Interaction of erucic acid with bovine serum albumin using a multi-spectroscopic method and molecular docking technique.

    PubMed

    Shu, Yang; Xue, Weiwei; Xu, Xiaoying; Jia, Zhimin; Yao, Xiaojun; Liu, Shuwen; Liu, Lihong

    2015-04-15

    Overconsumption of erucic acid has been shown to cause heart damage in animals. The aim of this study is to evaluate the binding behaviour between erucic acid and bovine serum albumin using multi-spectroscopic methods and a molecular docking technique under physiological conditions. We find that erucic acid can quench the intrinsic fluorescence of BSA by dynamic quenching and there is a single class of binding site on BSA. In addition, the thermodynamic functions ?H and ?S are 119.14 kJ mol(-1) and 488.89 J mol(-1) K(-1), indicating that the hydrophobic force is a main acting force. Furthermore, the protein secondary structure changes with an increase in the content of ?-helix, measured using synchronous fluorescence, circular dichroism and Fourier transform infrared spectroscopies. The molecular docking results illustrate that erucic acid can bind with the subdomain IIA of the BSA, and hydrogen bonding is also an acting force. PMID:25465991

  7. Modified Fowler-Milne method for the spectroscopic determination of thermal plasma temperature without the measurement of continuum radiation

    SciTech Connect

    Ma Shuiliang [State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin 150001 (China); Plasma Research Laboratory, Australian National University, Canberra ACT 0200 (Australia); Gao Hongming; Wu Lin [State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin 150001 (China)

    2011-01-15

    A technique based on the Fowler-Milne method for the spectroscopic determination of thermal plasma temperatures without measuring continuum radiation is presented. This technique avoids the influence of continuum radiation with the combined line and continuum emission coefficients to derive the plasma temperatures. The amount of continuum emission coefficient is estimated by using an expression related to the Biberman factors. Parameters that affect the accuracy of the proposed technique and errors in the measured plasma temperatures are analyzed. It is shown that, by using the Ar I 696.5 nm line with a bandwidth of 3.27 nm without taking into account the continuum radiation, the plasma temperature measured will be lower on the order of up to 1000-3000 K for temperatures from 20 000 to 24 000 K. The theoretically predicted temperature errors are in good agreement with the experimental results, indicating that the proposed technique is reliable for plasma temperature measurement.

  8. Using a Three-Step Method in a Calculus Class: Extending the Worked Example

    ERIC Educational Resources Information Center

    Miller, David

    2010-01-01

    This article discusses a three-step method that was used in a college calculus course. The three-step method was developed to help students understand the course material and transition to be more independent learners. In addition, the method helped students to transfer concepts from short-term to long-term memory while lowering cognitive load.…

  9. Spectroscopic methods of process monitoring for safeguards of used nuclear fuel separations

    NASA Astrophysics Data System (ADS)

    Warburton, Jamie Lee

    To support the demonstration of a more proliferation-resistant nuclear fuel processing plant, techniques and instrumentation to allow the real-time, online determination of special nuclear material concentrations in-process must be developed. An ideal materials accountability technique for proliferation resistance should provide nondestructive, realtime, on-line information of metal and ligand concentrations in separations streams without perturbing the process. UV-Visible spectroscopy can be adapted for this precise purpose in solvent extraction-based separations. The primary goal of this project is to understand fundamental URanium EXtraction (UREX) and Plutonium-URanium EXtraction (PUREX) reprocessing chemistry and corresponding UV-Visible spectroscopy for application in process monitoring for safeguards. By evaluating the impact of process conditions, such as acid concentration, metal concentration and flow rate, on the sensitivity of the UV-Visible detection system, the process-monitoring concept is developed from an advanced application of fundamental spectroscopy. Systematic benchtop-scale studies investigated the system relevant to UREX or PUREX type reprocessing systems, encompassing 0.01-1.26 M U and 0.01-8 M HNO3. A laboratory-scale TRansUranic Extraction (TRUEX) demonstration was performed and used both to analyze for potential online monitoring opportunities in the TRUEX process, and to provide the foundation for building and demonstrating a laboratory-scale UREX demonstration. The secondary goal of the project is to simulate a diversion scenario in UREX and successfully detect changes in metal concentration and solution chemistry in a counter current contactor system with a UV-Visible spectroscopic process monitor. UREX uses the same basic solvent extraction flowsheet as PUREX, but has a lower acid concentration throughout and adds acetohydroxamic acid (AHA) as a complexant/reductant to the feed solution to prevent the extraction of Pu. By examining UV-Visible spectra gathered in real time, the objective is to detect the conversion from the UREX process, which does not separate Pu, to the PUREX process, which yields a purified Pu product. The change in process chemistry can be detected in the feed solution, aqueous product or in the raffinate stream by identifying the acid concentration, metal distribution and the presence or absence of AHA. A fiber optic dip probe for UV-Visible spectroscopy was integrated into a bank of three counter-current centrifugal contactors to demonstrate the online process monitoring concept. Nd, Fe and Zr were added to the uranyl nitrate system to explore spectroscopic interferences and identify additional species as candidates for online monitoring. This milestone is a demonstration of the potential of this technique, which lies in the ability to simultaneously and directly monitor the chemical process conditions in a reprocessing plant, providing inspectors with another tool to detect nuclear material diversion attempts. Lastly, dry processing of used nuclear fuel is often used as a head-end step before solvent extraction-based separations such as UREX or TRUEX. A non-aqueous process, used fuel treatment by dry processing generally includes chopping of used fuel rods followed by repeated oxidation-reduction cycles and physical separation of the used fuel from the cladding. Thus, dry processing techniques are investigated and opportunities for online monitoring are proposed for continuation of this work in future studies.

  10. Tiny peaks vs mega backgrounds: a general spectroscopic method with applications in resonant Raman scattering and atmospheric absorptions.

    PubMed

    Auguié, Baptiste; Reigue, Antoine; Le Ru, Eric C; Etchegoin, Pablo G

    2012-09-18

    A simple method using standard spectrometers with charge-coupled device (CCD) detectors is described to routinely measure background-corrected spectra in situations where the signal is composed of weak spectral features (such as Raman peaks or absorption lines) engulfed in a much stronger (by as much as ?10(5)) broad background. The principle of the method is to subtract the dominant fixed-structure noise and obtain a shot-noise limited spectrum. The final noise level can therefore be reduced as desired by sufficient integration time. The method requires multiple shifts of the diffraction gratings to extract the pixel-dependent noise structure, which is then used as a flat-field correction. An original peak-retrieval procedure is proposed, demonstrating accurate determination of peak lineshapes and linewidths and robustness on practical examples where conventional methods would not be applicable. Examples are discussed to illustrate the potential of the technique to perform routine resonant Raman measurements of fluorescent dyes with high quantum yield, using conventional Raman systems. The method can equally be applied to other situations where small features are masked by a broad overwhelming background. An explicit example is given with the measurement of weak absorption lines in atmospheric gases. PMID:22894881

  11. 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.

  12. A typical example of the application of the `Multi-Cloud Model' method to the asymmetric profiles processing

    NASA Astrophysics Data System (ADS)

    Dun, Jin-ping; Gu, Xiao-Ma; Zhong, Shu-Hua

    Multi-Cloud Model(MCM) is an effective method for dealing with asymmetric profiles of spectral line formed by active objects on the sun. A typical example is given for the application of the MCM method in this paper. The H spectral data of a large post-flare loop (PFL) system which occurred on the solar western limb are obtained with MW-SSHG at the Yunnan Observatory and analysed based on the MCM method. The line-of-sight velocity fields observed in different times are derived and discussed.

  13. Characterization of vanadium, manganese and iron model clusters by vibrational and optical spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Ji, Wenbin

    1999-12-01

    The active ferryl intermediates in the catalytic cycles of heme proteins are subject to interactions from the proximal and distal amino acid residues which control their activities and affect the ?(FeIVO) frequency. The effects of sixth axial ligation, hydrogen bonding, and solvent induced polarization on the resonance Raman (RR) spectra of the ferryl porphyrin analogs, vanadyl (VIVO) porphyrins and their ?-cation radicals, are characterized. ?(VIVO) stretching bands for (VO)TMPyP and (VO)PPIX are observed to be sensitive to the pH value of the aqueous solutions, and reveal a number of coexisting 5-coordinate (c) and 6- c vanadyl porphyrins in solution. Moreover, the ?(VIVO) bands for (VO)TMP and (VO)TPP porphyrins upshift to higher frequencies with the formation of their ?-cation radicals, in agreement with that of the (VO)OEP radical. For both a1u (OEP) and a2u (TPP, TMP) type radicals, an increased positive charge on the porphyrin reduces the porphyrin --> vanadium electron donation, but enhances the oxo --> V donation. The UV-Vis absorption and RR spectroscopic studies on a series of oxo-bridged vanadium(III) and manganese (III, IV) complexes established spectrostructural correlations that are useful as monitors of the structure of vanadium(III) and manganese(III, IV) centers in biological systems. The linear and bent V-O-V dimers display distinctive RR and absorption spectra. The linear V-O-V bridge displays an intense ?-O --> V charge transfer (CT) absorption band and a strongly enhanced symmetric (?s) or antisymmetric (?as) V-O-V stretching band in RR spectra, depending upon terminal ligands. In contrast, the bent bridge shows two ?-O --> V CT bands and both ?s and ?as V- O-V stretches are observed in RR spectra. These ?s and ?as vibrations are used to indicate that the vanadium(III) oxo-bridged dimer intercalates with DNA. The Mn-O-Mn vibrational frequencies in the 400-700 cm -1 region of the oxo-bridged manganese(III, IV) dimers, trimers, and tetramers are characterized and show dependence on the cluster geometry and manganese and oxygen modes of coordination. The Raman frequencies and intensities provide a good estimate of the ground and excited structural states and electronic dynamics mediated by the oxo-bridges.

  14. 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…

  15. Spectrophotometric method for the determination, validation, spectroscopic and thermal analysis of diphenhydramine in pharmaceutical preparation

    Microsoft Academic Search

    Sevgi Tatar Ulu; Fikriye Tuncel Elmali

    2010-01-01

    A sensitive, simple and rapid spectrophotometric method was developed for the determination of diphenhydramine in pharmaceutical preparation. The method was based on the charge-transfer complex of the drug, as n-electron donor, with 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ), as ?-acceptor. The formation of this complex was also confirmed by UV–vis, FTIR and 1H NMR spectra techniques and thermal analysis. The proposed method was validated

  16. Fourier transform infrared spectroscopic method for the quantitative trace analysis of transition-metal carbonyl-labeled bioligands.

    PubMed

    Salmain, M; Vessières, A; Jaouen, G; Butler, I S

    1991-10-15

    A quantitative FT-IR spectroscopic method has been developed for the trace analysis in chlorinated organic solvents of transition-metal carbonyl-labeled bioligands. In order to illustrate the widespread analytical potential of the method, three derivatives of the female hormonal steroid 17 beta-estradiol, containing Cr(CO)3, Cp2Mo2(CO)4 (Cp = eta 5-C5H5), and Co2(CO)6 as labels, and the anticonvulsant drug phenobarbital, labeled with (eta 5-C5H4)Mn(CO)3, were examined. The cobalt carbonyl marker proved to be the best sulted for quantitative analysis purposes, and the minimum tracer quantity detectable for this particular marker (64 scans, 4-cm-1 resolution, 3.5 min) was optimized in CCl4 solution at about 300 fmol (or 0.3 pmol, 180 pg) by using an ultralow volume (23.0 microL), gold light-pipe IR solution cell and a liquid nitrogen cooled, InSb (indium antimonide) IR detector. The repeatability of this radically different analytical procedure over the concentration range 1.0 x 10(-6) to 5.0 x 10(-8) M was good (coefficient of variance less than or equal to 6%) and the method provides the basis for a new immunological test--carbonylmetalloimmunoassay (CMIA). PMID:1759715

  17. A systematic method to identify the space group from PED and CBED patterns part II--practical examples.

    PubMed

    Jacob, D; Ji, G; Morniroli, J P

    2012-10-01

    Precession Electron Diffraction and Convergent-Beam Electron Diffraction are used in a complementary way to determine the space group of three known structures following the general method described in the first part of this paper. The selected structures concern a monoclinic example (coesite SiO(2) with space group C2/c) and two cubic examples (?-Al(4)Cu(9) with space group P43[combining overline]m and pyrite FeS(2) with space group Pa3[combining overline]). For each case, a minimum number of zone axis patterns are used to determine the space group without ambiguity, which illustrates the simplicity and reliability of the method. PMID:22749238

  18. New method for evaluating integrals involving orthogonal polynomials: Laguerre polynomial and Bessel function example

    E-print Network

    A. D. Alhaidari

    2005-12-04

    Using the theory of orthogonal polynomials, their associated recursion relations and differential formulas we develop a method for evaluating new integrals. The method is illustrated by obtaining a closed-form expression for the value of an integral that involves the Bessel function and associated Laguerre polynomial. The result, which is given by Eq. (19) in the text, is written in terms of the Gegenbauer (ultra-spherical) polynomial.

  19. Variational iteration method – a kind of non-linear analytical technique: some examples

    Microsoft Academic Search

    Ji-Huan He

    1999-01-01

    In this paper, a new kind of analytical technique for a non-linear problem called the variational iteration method is described and used to give approximate solutions for some well-known non-linear problems. In this method, the problems are initially approximated with possible unknowns. Then a correction functional is constructed by a general Lagrange multiplier, which can be identified optimally via the

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

    Microsoft Academic Search

    A. S. Tabatabai; F. A. Simonen

    1985-01-01

    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

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

    PubMed

    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. PMID:22086367

  2. 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

  3. STRUCTURE IN THE THREE-DIMENSIONAL GALAXY DISTRIBUTION. I. METHODS AND EXAMPLE RESULTS

    SciTech Connect

    Way, M. J.; Gazis, P. R.; Scargle, Jeffrey D., E-mail: Michael.J.Way@nasa.gov, E-mail: PGazis@sbcglobal.net, E-mail: Jeffrey.D.Scargle@nasa.gov [NASA Ames Research Center, Space Science Division, Moffett Field, CA 94035 (United States)

    2011-01-20

    Three methods for detecting and characterizing structure in point data, such as that generated by redshift surveys, are described: classification using self-organizing maps, segmentation using Bayesian blocks, and density estimation using adaptive kernels. The first two methods are new, and allow detection and characterization of structures of arbitrary shape and at a wide range of spatial scales. These methods should elucidate not only clusters, but also the more distributed, wide-ranging filaments and sheets, and further allow the possibility of detecting and characterizing an even broader class of shapes. The methods are demonstrated and compared in application to three data sets: a carefully selected volume-limited sample from the Sloan Digital Sky Survey redshift data, a similarly selected sample from the Millennium Simulation, and a set of points independently drawn from a uniform probability distribution-a so-called Poisson distribution. We demonstrate a few of the many ways in which these methods elucidate large-scale structure in the distribution of galaxies in the nearby universe.

  4. Measuring progress in multirobot research with rating methods--the RoboCup example.

    PubMed

    Shmilovici, Armin; Ramkddam, Foaid; Lopez, Beatriz; de la Rosa, Josep Lluis

    2004-04-01

    Rating the intelligence of artificially made systems is important for measuring progress in scientific and engineering methods. Unfortunately, there is currently no universal agreement about what is considered an intelligent system, and how to measure its intelligence. This research focus on measuring the progress in the robotic technologies deployed for the RoboCup competitions, since one of the original premises of those competitions was to advance the development of intelligent robotic systems. A method used for rating the competence of human chess players is adapted for measuring the advancement in the competence of robotic teams. The results indicate significant yearly improvements in the capabilities of the robotic teams. The same method can be used to indirectly quantify the benefits in specific technology choices. PMID:15376876

  5. Atomic absorption spectroscopic, conductometric and colorimetric methods for determination of some fluoroquinolone antibacterials using ammonium reineckate

    NASA Astrophysics Data System (ADS)

    Al-Ghannam, Sheikha M.

    2008-04-01

    Three accurate, rapid and simple atomic absorption spectrometric (AAS), conductometric and colorimetric methods were developed for the determination of gatifloxacin (GTF), moxifloxacin (MXF) and sparfloxacin (SPF). The proposed methods depend upon the reaction of ammonium reineckate with the studied drugs to form stable precipitate of ion-pair complexes, which was dissolved in acetone. The pink coloured complexes were determined either by AAS or colorimetrically at ?max 525 nm directly using the dissolved complex. Using conductometric titration, the studied drugs could be evaluated in 50% (v/v) acetone. The optimizations of various experimental conditions were described. Optimum concentration ranges for the determination of GTF, MXF and SPF were 5.0-150, 40-440 ?g mL -1 and 0.10-1.5 mg mL -1 using atomic absorption (AAS), conductometric and colorimetric methods, respectively. Detection and quantification limits are ranges from 1.5 to 2.3 ?g mL -1 using AAS method or 30-45 ?g mL -1 using colorimetric method. The proposed procedures have been applied successfully to the analysis of these drugs in pharmaceutical formulations and the results are favourably comparable to the reference methods.

  6. Development of ultraviolet spectroscopic method for the estimation of metronidazole benzoate from pharmaceutical formulation

    PubMed Central

    Mishra, Arun K.; Kumar, Arvind; Mishra, Amrita; Mishra, Hari V.

    2014-01-01

    Background: The present study was undertaken with an objective to develop a simple, accurate, cost-effective and reproducible ultraviolet spectrophotometric method for the estimation of metronidazole benzoate (MB) from pharmaceutical formulations. Materials and Methods: The analysis was performed on ?max 268 nm by using 0.1 NHCl as diluents. The proposed method was validated on International Conference Harmonization guideline including the parameters viz., accuracy, linearity, precision, specificity and reproducibility. The proposed method was also used to access the content of MB in two commercial brands of Indian market. Results: Beer's law was obeyed in the concentration range of 1-10 ?g/ml having regression equation y = 0.078 x-0.012. The accuracy value for 4 ?g/ml and 5 ?g/ml concentration of MB was found to be 99.37% and 98.9% respectively. The relative standard deviation of interday and intraday was lesser than 1%. The developed method was applied on two different marketed brands and contents of MB were found to be 98.62% and 98.59% incompliance with labeled claim. The results were under the limit of acceptance statistically. Conclusion: It was concluded that the proposed method can be used for routine analysis of MB in bulk and commercial formulations. PMID:25097394

  7. 26 CFR 1.482-8 - Examples of the best method rule.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ...company that owns a nationwide chain of sporting goods retailers...relate to its entire economic value, the application of the market...relate to all of the economic value of MDI (that is, the exploitation...method, based on the enterprise value of MDI on January 1 of Year...

  8. 26 CFR 1.482-8 - Examples of the best method rule.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ...company that owns a nationwide chain of sporting goods retailers...relate to its entire economic value, the application of the market...relate to all of the economic value of MDI (that is, the exploitation...method, based on the enterprise value of MDI on January 1 of Year...

  9. 26 CFR 1.482-8 - Examples of the best method rule.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ...company that owns a nationwide chain of sporting goods retailers...relate to its entire economic value, the application of the market...relate to all of the economic value of MDI (that is, the exploitation...method, based on the enterprise value of MDI on January 1 of Year...

  10. Soil protozoa as bioindicators: pros and cons, methods, diversity, representative examples

    Microsoft Academic Search

    W. Foissner

    1999-01-01

    This paper emphasizes some general aspects of soil protozoa as indicators of environmental quality—pros and cons, methods, and diversity. Protozoa are at the base of the heterotrophic eukaryotic food web and an essential component in marine, freshwater, and soil ecosystems because they consume a significant portion (usually >50%) of the bacterial productivity, enhancing nutrient cycles and energy flows to the

  11. 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.

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

    E-print Network

    Monte Carlo method for determining earthquake recurrence parameters from short paleoseismic paleoseismic series. From repeated Monte Carlo draws, it becomes possible to quantitatively estimate most to an overestimate of the hazard should they be used in probability calculations. Therefore a Monte Carlo approach

  13. 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.

  14. Luminescent materials: probing the excited state of emission centers by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Mihóková, E.; Nikl, M.

    2015-01-01

    We review recent methods employed to study the excited state of rare-earth centers in various luminescent and scintillating materials. The focus is on processes that help determine localization of the excited state within the material band gap, namely photoionization and thermally stimulated ionization. Then the tunneling process between the luminescence center and the trapping state is addressed. We describe the experimental implementation of methods recently developed to study these processes. We report theoretical models helping the data interpretation. We also present application to currently investigated materials.

  15. Results of Bayesian methods depend on details of implementation: An example of estimating salmon escapement goals

    USGS Publications Warehouse

    Adkison, M.D.; Peterman, R.M.

    1996-01-01

    Bayesian methods have been proposed to estimate optimal escapement goals, using both knowledge about physical determinants of salmon productivity and stock-recruitment data. The Bayesian approach has several advantages over many traditional methods for estimating stock productivity: it allows integration of information from diverse sources and provides a framework for decision-making that takes into account uncertainty reflected in the data. However, results can be critically dependent on details of implementation of this approach. For instance, unintended and unwarranted confidence about stock-recruitment relationships can arise if the range of relationships examined is too narrow, if too few discrete alternatives are considered, or if data are contradictory. This unfounded confidence can result in a suboptimal choice of a spawning escapement goal.

  16. EVALUATION OF EXTRACTION AND SPECTROSCOPIC METHODS FOR PB SPECIATION IN AN AMENDED SOIL

    EPA Science Inventory

    Immobilization of pyromorphite (Pbs(PO4hCI) via P amendments to Pb contaminated soils is proving to be a viable method of remediation. However, the issue of ascertaining the amount of soil Pb converted to pyromorphite is difficult in heterogeneous soil systems. Previous attempts ...

  17. 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.

  18. The compositional characterisation of Romanian grape seed oils using spectroscopic methods.

    PubMed

    Hanganu, Anamaria; Toda?c?, Maria-Cristina; Chira, Nicoleta-Aurelia; Maganu, Maria; Ro?ca, Sorin

    2012-10-15

    In the present study, we developed a method for the grape seed oil compositional characterisation using (1)H NMR spectroscopy directly applied on oils without sample derivatisation (as triglycerides). Using (1)H NMR spectroscopy data and systems of chemometric equations, we established the composition of grape seed oils on four classes of fatty acids. Spectral information from (1)H NMR and FT-IR spectroscopy was used to make the differences between grape seed oils and genuine common oils. Applying the PCA (Principal Component Analysis) method to the spectral information, it was evaluated the application potential in authenticity control of grape seed oils from common genuine oils (sunflower, soybean, linseed and rapeseed). PMID:23442710

  19. Finite-frequency tomography using adjoint methods-Methodology and examples using membrane surface waves

    NASA Astrophysics Data System (ADS)

    Tape, Carl; Liu, Qinya; Tromp, Jeroen

    2007-03-01

    We employ adjoint methods in a series of synthetic seismic tomography experiments to recover surface wave phase-speed models of southern California. Our approach involves computing the Fréchet derivative for tomographic inversions via the interaction between a forward wavefield, propagating from the source to the receivers, and an `adjoint' wavefield, propagating from the receivers back to the source. The forward wavefield is computed using a 2-D spectral-element method (SEM) and a phase-speed model for southern California. A `target' phase-speed model is used to generate the `data' at the receivers. We specify an objective or misfit function that defines a measure of misfit between data and synthetics. For a given receiver, the remaining differences between data and synthetics are time-reversed and used as the source of the adjoint wavefield. For each earthquake, the interaction between the regular and adjoint wavefields is used to construct finite-frequency sensitivity kernels, which we call event kernels. An event kernel may be thought of as a weighted sum of phase-specific (e.g. P) banana-doughnut kernels, with weights determined by the measurements. The overall sensitivity is simply the sum of event kernels, which defines the misfit kernel. The misfit kernel is multiplied by convenient orthonormal basis functions that are embedded in the SEM code, resulting in the gradient of the misfit function, that is, the Fréchet derivative. A non-linear conjugate gradient algorithm is used to iteratively improve the model while reducing the misfit function. We illustrate the construction of the gradient and the minimization algorithm, and consider various tomographic experiments, including source inversions, structural inversions and joint source-structure inversions. Finally, we draw connections between classical Hessian-based tomography and gradient-based adjoint tomography.

  20. Utilising a collective case study system theory mixed methods approach: a rural health example

    PubMed Central

    2014-01-01

    Background Insight into local health service provision in rural communities is limited in the literature. The dominant workforce focus in the rural health literature, while revealing issues of shortage of maldistribution, does not describe service provision in rural towns. Similarly aggregation of data tends to render local health service provision virtually invisible. This paper describes a methodology to explore specific aspects of rural health service provision with an initial focus on understanding rurality as it pertains to rural physiotherapy service provision. Method A system theory-case study heuristic combined with a sequential mixed methods approach to provide a framework for both quantitative and qualitative exploration across sites. Stakeholder perspectives were obtained through surveys and in depth interviews. The investigation site was a large area of one Australian state with a mix of rural, regional and remote communities. Results 39 surveys were received from 11 locations within the investigation site and 19 in depth interviews were conducted. Stakeholder perspectives of rurality and workforce numbers informed the development of six case types relevant to the exploration of rural physiotherapy service provision. Participant perspective of rurality often differed with the geographical classification of their location. The numbers of onsite colleagues and local access to health services contributed to participant perceptions of rurality. Conclusions The complexity of understanding the concept of rurality was revealed by interview participants when providing their perspectives about rural physiotherapy service provision. Dual measures, such as rurality and workforce numbers, provide more relevant differentiation of sites to explore specific services, such rural physiotherapy service provision, than single measure of rurality as defined by geographic classification. The system theory-case study heuristic supports both qualitative and quantitative exploration in rural health services research. PMID:25066241

  1. 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.

  2. 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.

  3. Combining the tape-lift method and Fourier transform infrared spectroscopic imaging for forensic applications.

    PubMed

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

    2006-09-01

    Conventional Fourier transform infrared (FT-IR) spectroscopy and microscopy have been widely used in forensic science. New opportunities exist to obtain chemical images and to enhance the spatial resolution using attenuated total reflection (ATR) FT-IR spectroscopy coupled with a focal-plane array (FPA) detector. In this paper, the sensitivity limits of FT-IR imaging using three different ATR crystals (Ge, ZnSe, and diamond) in three different optical arrangements for the detection of model particles is discussed. Model systems of ibuprofen and paracetamol particles having sizes below 32 mum were studied. The collection of drug particles was achieved with the aid of two different tapes: common adhesive tape and a film of polydimethylsiloxane (PDMS). The surface of the film with collected particles was measured directly via ATR-FT-IR imaging. Since the removal of tape from porous surfaces can be difficult, the application of micro ATR-FT-IR imaging directly to the surface of a newspaper contaminated with particles of model drugs is also discussed. In order to assess the feasibility of the chosen method in a forensic case study, the detection of diacetylmorphine hydrochloride traces in PDMS matrix and the finger surface is investigated. The scenarios considered were that of the detection of evidence collected at a crime scene with the tape lift method and the analysis of the finger of an individual after drug handling. The results show broad implications in the detection of drugs of abuse. PMID:17002827

  4. High Resolution Seismic Imaging of Fault Zones: Methods and Examples From The San Andreas Fault

    NASA Astrophysics Data System (ADS)

    Catchings, R. D.; Rymer, M. J.; Goldman, M.; Prentice, C. S.; Sickler, R. R.; Criley, C.

    2011-12-01

    Seismic imaging of fault zones at shallow depths is challenging. Conventional seismic reflection methods do not work well in fault zones that consist of non-planar strata or that have large variations in velocity structure, two properties that occur in most fault zones. Understanding the structure and geometry of fault zones is important to elucidate the earthquake hazard associated with fault zones and the barrier effect that faults impose on subsurface fluid flow. In collaboration with the San Francisco Public Utilities Commission (SFPUC) at San Andreas Lake on the San Francisco peninsula, we acquired combined seismic P-wave and S-wave reflection, refraction, and guided-wave data to image the principal strand of the San Andreas Fault (SAF) that ruptured the surface during the 1906 San Francisco earthquake and additional fault strands east of the rupture. The locations and geometries of these fault strands are important because the SFPUC is seismically retrofitting the Hetch Hetchy water delivery system, which provides much of the water for the San Francisco Bay area, and the delivery system is close to the SAF at San Andreas Lake. Seismic reflection images did not image the SAF zone well due to the brecciated bedrock, a lack of layered stratigraphy, and widely varying velocities. Tomographic P-wave velocity images clearly delineate the fault zone as a low-velocity zone at about 10 m depth in more competent rock, but due to soil saturation above the rock, the P-waves do not clearly image the fault strands at shallower depths. S-wave velocity images, however, clearly show a diagnostic low-velocity zone at the mapped 1906 surface break. To image the fault zone at greater depths, we utilized guided waves, which exhibit high amplitude seismic energy within fault zones. The guided waves appear to image the fault zone at varying depths depending on the frequency of the seismic waves. At higher frequencies (~30 to 40 Hz), the guided waves show strong amplification at the 1906 surface break and at about 20 m to the east, but at lower frequencies (2-5 Hz), the guided waves show strong amplification approximately 10 m east of the 1906 surface break. We attribute the difference in amplification of guided waves to an east-dipping fault strand that merges with other strands below about 10 m depth. Vp/Vs and Poisson's ratios clearly delineate multiple fault strands about 2 km north of the mapped 1906 surface break at the SFPUC intake structure. Combining these fault-imaging methods provide a powerful set of tools for mapping fault zones in the shallow subsurface in areas of complex geology.

  5. Spectroscopic characterization of porous nanohydroxyapatite synthesized by a novel amino acid soft solution freezing method

    NASA Astrophysics Data System (ADS)

    Gopi, D.; Indira, J.; Prakash, V. Collins Arun; Kavitha, L.

    2009-09-01

    In this paper, we have reported a novel method to synthesize nanoporous hydroxyapatite (HAP) powders by freezing organic-inorganic soft solutions. The formation of porous and crystalline HAP nanopowder was achieved via calcining the samples at 600 °C followed by sintering at temperatures ranging from 900 °C to 1100 °C. The samples were analyzed by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopic (SEM) techniques. The results showed the formation of a carbon free nanoporous hydroxyapatite powders due to the decomposition of organic template enclosing the precipitated HAP. It was also observed that the rapid grain growth with retainment of pores while the crystallinity of the HAP nanopowder increased with the increase in sintering temperature which is substantiated from the XRD and SEM results. Such organized porous materials can act as a better biomaterial for bone tissue engineering.

  6. Characterization of U(VI)-phases in corroded cement products by micro(?)-spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Rothe, J.; Brendebach, B.; Bube, C.; Dardenne, K.; Denecke, M. A.; Kienzler, B.; Metz, V.; Prüßmann, T.; Rickers-Appel, K.; Schild, D.; Soballa, E.; Vitova, T.

    2013-04-01

    Cementation is an industrial scale conditioning method applied to fix and solidify liquid low and intermediate level radioactive wastes (LLW/ILW) prior to underground disposal in geological formations.To assist prognosis of the long-term safety of cemented waste, alteration of uranium doped cement productswas studied in chloride-rich solutions relevant for final LLW/ILW disposal in rock salt. After long-time exposure of the full-scale LLW/ILW simulates to concentrated NaCl and MgCl2 brines, solid samples were retrieved for chemical and mineralogical analysis with an emphasis on uranium speciation in the corroded cement matrix.Bulk and recent spatially resolved micro(?) U L3-XAFS measurements point to the occurrence of a diuranate type U(VI) phase forming throughout the corroded cement monoliths. U-enriched hot spots with dimensions up to several tens of ?m turn out to be generally X-ray amorphous.

  7. In search of blood--detection of minute particles using spectroscopic methods.

    PubMed

    De Wael, K; Lepot, L; Gason, F; Gilbert, B

    2008-08-25

    An examination protocol for rapid detection of remnants of blood particles on garments of suspects in bloody murder cases is described. Microparticles of blood are sampled along with fibres and hairs using the tape lifting method. The tapings are searched with a low power microscope for red particles with morphology similar to blood. Presumed blood traces are further examined using microspectrophotometry on the cut out piece of taping. The typical visible spectrum of haemoglobin is characteristic for blood. Alternatively Raman spectroscopy can be used to measure the characteristic vibrational spectrum of haemoglobin. At a later stage, these particles may be removed from the piece of taping in order to extract the blood and attempt to obtain a genetic profile. PMID:18706777

  8. Spectroscopic Observations

    NSDL National Science Digital Library

    This is a series of three activities about light and spectra. First, learners will construct their own spectroscope, observe common light sources, record the observed spectra, and compare their findings. Next, learners will use their spectroscopes to observe the spectra from different gas tubes and compare each observed spectrum to known spectra. Finally, they will observe a solar spectrum created by a prism, view a solar spectrum on paper, and attempt to determine the elements present in the Sun. This activity requires spectroscope posters and gratings available from the Stanford Solar Center (http://solar-center.stanford.edu/posters/), fluorescent and incandescent light sources, and emission lamps and power sources. This activity is from the Stanford Solar Center's All About the Sun: Sun and Stars activity guide for Grades 5-8 and can also accompany the Stanford Solar Center's Build Your Own Spectroscope activity.

  9. Problems in estimating self-supplied industrial water use by indirect methods, the California example

    USGS Publications Warehouse

    Burt, R.J.

    1983-01-01

    Consumptive fresh-water use by industry in California is estimated at about 230 million gallons per day, or about one-half of one percent of agricultural withdrawals in the State , and only about 1 percent of agricultural consumptive use. Therefore, a significant State-wide realignment of the total water resources could not be made by industrial conservation measures. Nevertheless, considerable latitude for water conservation exists in industry -- fresh water consumed by self-supplied industry amounts to about 40 percent of its withdrawals in California, and only about 10 to 15 percent nationally (not including power-plant use). Furthermore, where firms withdraw and consume less water there is more for others nearby to use. The main question in attempting to estimate self-supplied industrial water use in California by indirect methods was whether accurate estimates of industrial water use could be made from data on surrogates such as production and employment. The answer is apparently not. A fundamental problem was that different data bases produced variable coefficients of water use for similar industries. Much of the potential for error appeared to lie in the water data bases rather than the production or employment data. The apparent reasons are that water-use data are based on responses to questionnaires, which are prone to errors in reporting, and because the data may be aggregated inappropriately for this kind of correlation. Industries within an apparently similar category commonly use different amounts of water, both because of differences in the product and because of differences in production processes even where the end-product is similar. (USGS)

  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. 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.

  12. 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.

  13. Characterization of interaction of calf thymus DNA with gefitinib: Spectroscopic methods and molecular docking.

    PubMed

    Shi, Jie-Hua; Liu, Ting-Ting; Jiang, Min; Chen, Jun; Wang, Qi

    2015-06-01

    The binding interaction of gefitinib with calf thymus DNA (ct-DNA) under the simulated physiological pH condition was studied employing UV absorption, fluorescence, circular dichroism (CD), viscosity measurement and molecular docking methods. The experimental results revealed that gefitinib preferred to bind to the minor groove of ct-DNA with the binding constant (Kb) of 1.29×10(4)Lmol(-1) at 298K. Base on the signs and magnitudes of the enthalpy change (?H(0)=-60.4kJmol(-1)) and entropy change (?S(0)=-124.7Jmol(-1)K(-1)) in the binding process and the results of molecular docking, it can be concluded that the main interaction forces between gefitinib and ct-DNA in the binding process were van der Waals force and hydrogen bonding interaction. The results of CD experiments revealed that gefitinib did not disturb native B-conformation of ct-DNA. And, the significant change in the conformation of gefitinib in gefitinib-ct-DNA complex was observed from the molecular docking results and the change was close relation with the structure of B-DNA fragments, indicating that the flexibility of gefitinib molecule also plays an important role in the formation of the stable gefitinib-ct-DNA complex. PMID:25839749

  14. DNA interaction studies of new nano metal based anticancer agent: validation by spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Tabassum, Sartaj; Sharma, Girish Chandra; Arjmand, Farukh; Azam, Ameer

    2010-05-01

    A new nano dimensional heterobimetallic Cu-Sn containing complex as a potential drug candidate was designed, synthesized and characterized by analytical and spectral methods. The electronic absorption and electron paramagnetic resonance parameters of the complex revealed that the Cu(II) ion exhibits a square pyramidal geometry with the two pyrazole nitrogen atoms, the amine nitrogen atom and the carboxylate oxygen of the phenyl glycine chloride ligand located at the equatorial sites and the coordinated chloride ion occupying an apical position. 119Sn NMR spectral data showed a hexa-coordinated environment around the Sn(IV) metal ion. TEM, AFM and XRD measurements illustrate that the complex could induce the condensation of CT-DNA to a particulate nanostructure. The interaction of the Cu-Sn complex with CT-DNA was investigated by UV-vis absorption and emission spectroscopy, as well as cyclic voltammetric measurements. The results indicated that the complex interacts with DNA through an electrostatic mode of binding with an intrinsic binding constant Kb = 8.42 × 104 M - 1. The Cu-Sn complex exhibits effective cleavage of pBR322 plasmid DNA by an oxidative cleavage mechanism, monitored at different concentrations both in the absence and in the presence of reducing agents.

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

    PubMed

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

    2015-01-25

    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. PMID:25078459

  16. [Determination of nutrient elements in transgenic insect-resistant cotton tissues by three different spectroscopical methods].

    PubMed

    Sun, Cai-Xia; Zhang, Yu-Lan; Sun, Yu-Quan; Yang, Lei; Wang, Jie; Cui, Zhen-Bo

    2009-11-01

    In order to find out the effects of exogenous genes, such as Bt and Bt coupled with CpTI, on nutrition metabolism in transgenic plants, totally eleven types of nutrient elements in transgenic Bt (Z30) and Bt-CpTI (CCRI41 and SGK321) cotton were determined using methods of flame atomic absorption spectroscopy, flame atomic emission spectroscopy and spectrophotometry at flowering stage and boll-opening stage. The results showed that the chemical composition of plant nutrition in transgenic insect-resistant cotton differed in comparison with non-transgenic cotton counterparts related to varieties, tissues and stages. The content of total N in transgenic cotton changed most significantly. Especially, it increased by 21% for transgenic Bt cotton Z30 compared to non-transgenic cotton Z16. These changes in total N content were probably caused by both transgenes expression in transgenic cotton and other processes not studied in this experiment. The content of Mg, Na and Cu in transgenic cotton varied significantly only in some certain varieties or tissues. It was unobvious how the incorporation of transgenes impacted on the content of organic C, total P, total S, K, Ca, Fe and Zn in transgenic cotton. The authors speculated that there were no significant changes in utilization and accumulation of these nutrient elements between transgenic insect-resistant cotton and their non-transgenic cotton counterparts (Z16, CCRI23 and SY321, respectively). PMID:20101981

  17. Chemometric optimization of the robustness of the near infrared spectroscopic method in wheat quality control.

    PubMed

    Poji?, Milica; Raki?, Dušan; Lazi?, Zivorad

    2015-01-01

    A chemometric approach was applied for the optimization of the robustness of the NIRS method for wheat quality control. Due to the high number of experimental (n=6) and response variables to be studied (n=7) the optimization experiment was divided into two stages: screening stage in order to evaluate which of the considered variables were significant, and optimization stage to optimize the identified factors in the previously selected experimental domain. The significant variables were identified by using fractional factorial experimental design, whilst Box-Wilson rotatable central composite design (CCRD) was run to obtain the optimal values for the significant variables. The measured responses included: moisture, protein and wet gluten content, Zeleny sedimentation value and deformation energy. In order to achieve the minimal variation in responses, the optimal factor settings were found by minimizing the propagation of error (POE). The simultaneous optimization of factors was conducted by desirability function. The highest desirability of 87.63% was accomplished by setting up experimental conditions as follows: 19.9°C for sample temperature, 19.3°C for ambient temperature and 240V for instrument voltage. PMID:25281098

  18. Intermolecular interaction of prednisolone with bovine serum albumin: Spectroscopic and molecular docking methods

    NASA Astrophysics Data System (ADS)

    Shi, Jie-hua; Zhu, Ying-Yao; Wang, Jing; Chen, Jun; Shen, Ya-Jing

    2013-02-01

    The intermolecular interaction of prednisolone with bovine serum albumin (BSA) was studied using fluorescence, circular dichroism (CD) and molecular docking methods. The experimental results showed that the fluorescence quenching of the BSA at 338 nm by prednisolone resulted from the formation of prednisolone-BSA complex. The number of binding sites (n) for prednisolone binding on BSA was approximately equal to 1. Base on the sign and magnitude of the enthalpy and entropy changes (?H0 = -149.6 kJ mol-1 and ?S0 = -370.7 J mol-1 K-1) and the results of molecular docking, it could be suggested that the interaction forces were mainly Van der Waals and hydrogen bonding interactions. Moreover, in the binding process of BSA with prednisolone, prednisolone molecule can be inserted into the hydrophobic cavity of subdomain IIIA (site II) of BSA. The distance between prednisolone and Trp residue of BSA was calculated as 2.264 nm according to Forster's non-radiative energy transfer theory.

  19. Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

    NASA Astrophysics Data System (ADS)

    Muthu, S.; Prabhakaran, A.

    2014-08-01

    In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the ?* and ?* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

  20. 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.

  1. [Study on two different aromas styles of tobacco from Guizhou by characteristics spectroscopic methods].

    PubMed

    Ran, Xia; Mu, Lan; Liu, Ren-Xiang; Cong, Hang; Zhang, Qing-Min; Wang, Fang

    2014-03-01

    This paper made use of three-dimensional fluorescence and ultraviolet-absorption spectrum to analyze the spectral characteristics of etroleum ether extract from Guizhou flue-cured tobacco and the overall characteristic spectral information of tobacco chemical substances were obtained. The three dimensional fluorescence and ultraviolet-visible absorption spectrum of each petroleum ether extract of flue-cured tobacco from different areas are generally similar, but their intensity is different. There have three characteristic peaks in three dimensional fluorescence spectra: I: Ex/Em = 297/326 nm, II: Ex/Em = 250/330 nm, III: Ex/Em = 225/336 nm respectively and meanwhile the order of these peaks intensity is I > III > II. The ultraviolet-visible absorption spectrum in 300-300 nm range presents four characteristic absorption peaks, whose maximum absorption wavelength are 329, 419, 445 and 419 nm respectively. Meanwhile, in accord with the relative intensity of characteristic peaks, it is known that there exist differences in the relative contents of the total chemical substances obtained from different flavor styles of the flue-cured tobacco. The clustering analysis results of three-dimensional fluorescence intensity score (D) and intensity ratio (R) show that in a certain range of distance coefficient, the flue-cured tobacco from different regions in Guizhou can be clearly divided into two classes "mildly sweet "and "alcohol sweet ". The classification can be well achieved in the smaller distance coefficient according to the ratio cluster of fluorescence intensity instead of the score cluster of fluorescence intensity. The method of three-dimensional fluorescence was better than that of ultraviolet-visible spectrometry in the matter of the clustering characteristic. PMID:25208411

  2. Development of a Tunable Laser Spectroscopic Method for Determining Multiple Sulfur Isotope Composition of Nanomoles of SO2

    NASA Astrophysics Data System (ADS)

    Guo, W.; Christensen, L. E.

    2013-12-01

    Multiple sulfur isotope (32S, 33S, 34S, 36S) analyses of geological material provide important constraints on the sulfur cycles on Earth [1] and other planetary bodies, e.g., Mars [2]. However, most current multiple sulfur isotope measurements are performed on magnetic sector isotope ratio mass spectrometers (IRMS) and thus require relatively large sample size (usually about several micromoles of sulfur, except the MC-ICPMS and SIMS methods) and time-consuming sample preparation procedures. More importantly, these IRMS methods demand relatively sophisticated instrumentation, and are not ideal for field measurements or flight missions. In contrast, laser spectroscopic methods provide opportunities for significantly reducing the sample size requirement and enabling real-time monitoring in the field, and have been proven to be of great importance in the isotopic measurements of many molecules in nature, e.g. CO2, H2O, N2O, CH4. Based on a prototype built for measuring ?34S of SO2 [3], we're developing a new tunable laser spectrometer (TLS) for simultaneously determining the ?34S and ?33S of nanomoles of pure SO2. We have identified a new spectral window (<1 cm-1 wide) suitable for measuring 32SO2, 33SO2, 34SO2 simultaneously. Ongoing work focuses on increasing the optical path length of the analysis cell and determining the optimal analytical conditions, with the goal of achieving ?0.5‰ precision in both ?34S and ?33S over 30 seconds of analysis duration of ~20 nmol of pure SO2. Progress of these developments and comparison with conventional IRMS methods will be presented at the meeting. As a case study, we will also present preliminary TLS results from laboratory low pressure SO2 UV photolysis experiments where ?34S and ?33S of the residual SO2 are expected to decrease as the photolysis proceeds [4]. Future developments of this method will involve the coupling of a sample introduction system to enable multiple sulfur isotope analysis of samples other than pure SO2 [3]. [1] Johnston (2011) Earth Sci. Rev. 106, 161-183; [2] Farquhar et al. (2000) Nature. 404, 50-52; [3] Christensen et al. (2007) Anal. Chem. 79, 9261-9268; [4] Guo et al. (2010) Geochim. Cosmochim. Acta. 74, A366.

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

    PubMed

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

    2015-01-25

    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. PMID:25105263

  4. 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.

  5. 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.

  6. Rapidly evolving genes in pathogens: methods for detecting positive selection and examples among fungi, bacteria, viruses and protists.

    PubMed

    Aguileta, Gabriela; Refrégier, Guislaine; Yockteng, Roxana; Fournier, Elisabeth; Giraud, Tatiana

    2009-07-01

    The ongoing coevolutionary struggle between hosts and pathogens, with hosts evolving to escape pathogen infection and pathogens evolving to escape host defences, can generate an 'arms race', i.e., the occurrence of recurrent selective sweeps that each favours a novel resistance or virulence allele that goes to fixation. Host-pathogen coevolution can alternatively lead to a 'trench warfare', i.e., balancing selection, maintaining certain alleles at loci involved in host-pathogen recognition over long time scales. Recently, technological and methodological progress has enabled detection of footprints of selection directly on genes, which can provide useful insights into the processes of coevolution. This knowledge can also have practical applications, for instance development of vaccines or drugs. Here we review the methods for detecting genes under positive selection using divergence data (i.e., the ratio of nonsynonymous to synonymous substitution rates, d(N)/d(S)). We also review methods for detecting selection using polymorphisms, such as methods based on F(ST) measures, frequency spectrum, linkage disequilibrium and haplotype structure. In the second part, we review examples where targets of selection have been identified in pathogens using these tests. Genes under positive selection in pathogens have mostly been sought among viruses, bacteria and protists, because of their paramount importance for human health. Another focus is on fungal pathogens owing to their agronomic importance. We finally discuss promising directions in pathogen studies, such as detecting selection in non-coding regions. PMID:19442589

  7. CD Spectroscope

    NSDL National Science Digital Library

    2012-06-26

    In this activity, learners use an old CD to construct a spectroscope, a device that separates light into its component colors. Learners will hold it up to various light sources to examine how different light has different color strengths. Use this activity to introduce learners to the color spectrum and the tools scientists use to study it.

  8. Development of multidimensional HPLC and atomic spectroscopic methods for the separation and determination of metal compounds in petroleum

    SciTech Connect

    Danna, M.R.

    1986-01-01

    The research presented in this thesis focused on two goals: (1) to develop a direct method for metal determinations in fuels; and (2) to utilize this method in conjunction with a chromatographic separation to produce metal speciation information. A four step approach was taken to achieve these goals. Initially a column chromatographic technique, sequential elution solvent chromatography (SESC), was employed to separate the residual fuel being studied into nine compound class fractions. The question of how the chromatographic behavior of metal-containing compounds compares to that of nonmetal-containing analogs was investigated by subjecting metal-containing complexes to SESC. The fuel fractions were then analyzed by a direct atomic absorption technique, which was developed as the second part of this research. These results were used to produce metal distribution profiles, according to compound class. In the third part of this work, the SESC fractions were further characterized by HPLC techniques. This work included single-column, size-exclusion and normal phase separations. A computer-controlled multidimensional HPLC system, which was developed in this laboratory, was employed to develop methods applicable to this research. An example is the mode-coupling of a size-exclusion column with a reverse-phase column to produce a size polarity matrix. The final step of this project involved the interface of the HPLC to an element-specific detector. This was investigated for both an atomic absorption spectrometer and an inductively-coupled plasma optical emission spectrometer.

  9. Management and dissemination of MS proteomic data with PROTICdb: example of a quantitative comparison between methods of protein extraction.

    PubMed

    Langella, Olivier; Valot, Benoît; Jacob, Daniel; Balliau, Thierry; Flores, Raphaël; Hoogland, Christine; Joets, Johann; Zivy, Michel

    2013-05-01

    High throughput MS-based proteomic experiments generate large volumes of complex data and necessitate bioinformatics tools to facilitate their handling. Needs include means to archive data, to disseminate them to the scientific communities, and to organize and annotate them to facilitate their interpretation. We present here an evolution of PROTICdb, a database software that now handles MS data, including quantification. PROTICdb has been developed to be as independent as possible from tools used to produce the data. Biological samples and proteomics data are described using ontology terms. A Taverna workflow is embedded, thus permitting to automatically retrieve information related to identified proteins by querying external databases. Stored data can be displayed graphically and a "Query Builder" allows users to make sophisticated queries without knowledge on the underlying database structure. All resources can be accessed programmatically using a Java client API or RESTful web services, allowing the integration of PROTICdb in any portal. An example of application is presented, where proteins extracted from a maize leaf sample by four different methods were compared using a label-free shotgun method. Data are available at http://moulon.inra.fr/protic/public. PROTICdb thus provides means for data storage, enrichment, and dissemination of proteomics data. PMID:23468041

  10. An improved "hand calculation" technique for analyzing pressure build-up data from low permeability, vertically fractured gas wells-camparison to other methods using field examples

    E-print Network

    McGee, James Herman

    1980-01-01

    AN IMPROVED "HAND CALCULATION" TECVNI(UE FOR ANALYZING PRESSURE BUILD-UP DATA FROM LOW PERMEABILITY, VERTICALLY FRACTURED GAS WELLS-COMPARISON TO OTHER METHODS USING FIELD EXAMPLES A Thesis by JAMES HERMAN MCGEE Submitted to the Graduate... "Hand Calculation" Technique for Analyzing Pressure Build-up Data from Low Permeability, Vertically Fractured Gas dells-Comparison To Other Methods Using Field Examples James Herman McGee, B, S. , Texas A&M University Chairman of Advisory Committee...

  11. Design of pushbroom imaging spectrometers for optimum recovery of spectroscopic and spatial information.

    PubMed

    Mouroulis, P; Green, R O; Chrien, T G

    2000-05-01

    A modulation transfer function-based optimization method is described that generates optimal spectral and spatial uniformity of response from compact pushbroom imaging spectrometer designs. Such uniformity is essential for extracting accurate spectroscopic information from a pushbroom imaging spectrometer for Earth-observing remote sensing applications. Two simple and compact spectrometer design examples are described that satisfy stringent uniformity specifications. PMID:18345127

  12. 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.

  13. 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.

  14. Sorption of selenium oxyanions on TiO2 (rutile) studied by batch or column experiments and spectroscopic methods.

    PubMed

    Svecova, Lenka; Dossot, Manuel; Cremel, Sébastien; Simonnot, Marie-Odile; Sardin, Michel; Humbert, Bernard; Den Auwer, Christophe; Michot, Laurent J

    2011-05-30

    Selenium is a known toxic element released in the environment by anthropogenic activities. The present study is devoted to the aqueous sorption behaviour of selenium oxyanions (selenate and selenite) on a reference oxide surface, namely rutile TiO(2). Batch sorption kinetics and isotherms have been studied using different physico-chemical conditions of the solution (changes of pH and ionic strength). The sorption was favoured for both anions in acidic conditions, in agreement with a surface complexation mechanism and CD-MUSIC predictions. Spectroscopic investigations of the sorbed rutile powder were also consistent with such a mechanism. EXAFS spectra confirmed that for selenite anions, an inner-sphere mechanism was the most probable process observed. Dynamic sorption experiments using a column filled with rutile powder also substantiated that a part of the surface complexes follows the inner-sphere mechanism, but also evidenced that an outer-sphere mechanism cannot be excluded, especially for selenate anions. PMID:21458156

  15. Example Resumes

    NSDL National Science Digital Library

    This resource, created by the ATE National Resource Center, provides sample resumes for those in the field of engineering. The resource provides sample resumes in chemical engineering, civil engineering, computer technology, electronic engineering technology, information technology and graphic design. For more generic examples, the site provides two chronological resumes, two functional resumes, a hybrid resume and a resume for recent graduates. Additionally, example cover letters are also provided. This is a great resource for those looking to either create or simply enhance their current resumes. The site caters towards those in the field of engineering but could also be used across different disciplines. All resumes are formatted as pdf files.

  16. Thin layers in electrical engineering-example of shell models in analysing eddy-currents by boundary and finite element methods

    Microsoft Academic Search

    L. Krahenbuhl; D. Muller

    1993-01-01

    The authors propose a didactical approach to thin regions in electromagnetics and, as an example, derive the boundary conditions and surface equation for eddy currents flowing inside a thin ferromagnetic shell. The numerical tests are done using the boundary-element-method (BEM) software package PH13-D, but the results could easily be transposed in a finite-element-method (FEM) context. The practical applications my concern

  17. Insight into the roles of earthworm in vermicomposting of sewage sludge by determining the water-extracts through chemical and spectroscopic methods.

    PubMed

    Yang, Jian; Lv, Baoyi; Zhang, Jie; Xing, Meiyan

    2014-02-01

    This work illustrated the effects of earthworm in vermicomposting (Eisenia fetida) by determining the water-extracts through chemical and spectroscopic methods. A field experiment with sludge as the only feed was subjected to vermicomposting and the control (without worms) for three weeks. Compared to the control, vermicomposting resulted in lower pH and water-extractable organic carbon (WEOC) along with higher electrical conductivity (EC). Moreover, vermicomposting caused nearly two times higher content of water-extractable nitrate (WEN-NO3(-)) than the control. Furthermore, fourier transform infrared spectra (FT-IR) revealed that vermicomposting promoted the hydrolysis/transformation of macromolecular organic matters and accelerated the degradation of polysaccharide-like and protein-like materials. Fluorescence spectroscopy also reflected vermicomposting led to higher humification degree than the control. In all, this study supplies a new view to assess the roles of earthworm in vermicomposting of sewage sludge by evaluating the water extracts. PMID:24384315

  18. A new microwave spectroscope

    E-print Network

    Salis, Andrew E.

    1951-01-01

    A NEW MICROWAVE SPECTROSCOPE A Dissertation By Andrew E. Sail* June 1951 Approved as to style and content by Chairman of Com ttee A NEW MICROWAVE SPECTROSCOPE A Dissertation Submitted to the Faculty of the Agricultural and Mechanical.... THEORETICAL APPROACH TO THE DESIGNING OP A MICROWAVE SPECTROSCOPE .................... 7 III. DESIGN OF THE EXPERIMENTAL MICROWAVE SPECTROSCOPE .......................... 14 Microwave Source .............................. 17 Microwave Circuit...

  19. Infrared spectroscopic characterization of mineralized tissues

    PubMed Central

    Boskey, Adele L.; Mendelsohn, Richard

    2006-01-01

    Vibrational spectroscopy (Infrared and Raman), and in particular micro-spectroscopy and micro-spectroscopic imaging has been used to characterize developmental changes in bone and other mineralized tissues, to monitor these changes in cell cultures, and to detect disease and drug-induced modifications. Examples of the use of infrared micro-spectroscopy and micro-spectroscopic imaging are discussed in this review. PMID:16691288

  20. 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

  1. PNS and statistical experiments simulation in subcritical systems using Monte-Carlo method on example of Yalina-Thermal assembly

    NASA Astrophysics Data System (ADS)

    Sadovich, Sergey; Talamo, A.; Burnos, V.; Kiyavitskaya, H.; Fokov, Yu.

    2014-06-01

    In subcritical systems driven by an external neutron source, the experimental methods based on pulsed neutron source and statistical techniques play an important role for reactivity measurement. Simulation of these methods is very time-consumed procedure. For simulations in Monte-Carlo programs several improvements for neutronic calculations have been made. This paper introduces a new method for simulation PNS and statistical measurements. In this method all events occurred in the detector during simulation are stored in a file using PTRAC feature in the MCNP. After that with a special code (or post-processing) PNS and statistical methods can be simulated. Additionally different shapes of neutron pulses and its lengths as well as dead time of detectors can be included into simulation. The methods described above were tested on subcritical assembly Yalina-Thermal, located in Joint Institute for Power and Nuclear Research SOSNY, Minsk, Belarus. A good agreement between experimental and simulated results was shown.

  2. Exploration of Porphyrin-based Semiconductors for Negative Charge Transport Applications Using Synthetic, Spectroscopic, Potentiometric, Magnetic Resonance, and Computational Methods

    NASA Astrophysics Data System (ADS)

    Rawson, Jeffrey Scott

    Organic pi-conjugated materials are emerging as commercially relevant components in electronic applications that include transistors, light-emitting diodes, and solar cells. One requirement common to all of these functions is an aptitude for accepting and transmitting charges. It is generally agreed that the development of organic semiconductors that favor electrons as the majority carriers (n-type) lags behind the advances in hole transporting (p-type) materials. This shortcoming suggests that the design space for n-type materials is not yet well explored, presenting researchers with the opportunity to develop unconventional architectures. In this regard, it is worth noting that discrete molecular materials are demonstrating the potential to usurp the preeminent positions that pi-conjugated polymers have held in these areas of organic electronics research. This dissertation describes how an extraordinary class of molecules, meso-to-meso ethyne-bridged porphyrin arrays, has been bent to these new uses. Chapter one describes vis-NIR spectroscopic and magnetic resonance measurements revealing that these porphyrin arrays possess a remarkable aptitude for the delocalization of negative charge. In fact, the miniscule electron-lattice interactions exhibited in these rigid molecules allow them to host the most vast electron-polarons ever observed in a pi-conjugated material. Chapter two describes the development of an ethyne-bridged porphyrin-isoindigo hybrid chromophore that can take the place of fullerene derivatives in the conventional thin film solar cell architecture. Particularly noteworthy is the key role played by the 5,15-bis(heptafluoropropyl)porphyrin building block in the engineering of a chromophore that, gram for gram, is twice as absorptive as poly(3-hexyl)thiophene, exhibits a lower energy absorption onset than this polymer, and yet possesses a photoexcited singlet state sufficiently energetic to transfer a hole to this polymer. Chapter three describes synthetic efforts that expand the repertoire of readily available meso-heptafluoropropyl porphyrin building blocks. The findings suggest that the remaining challenges to the exploitation of these pigments will be overcome by a sufficiently firm grasp of their subtle electronic structures, and a willingness to eschew the customary strategies of chromophore assembly.

  3. 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.

  4. A high-resolution phosphorus-31 nuclear magnetic resonance (NMR) spectroscopic method for the non-phosphorus markers of chemical warfare agents.

    PubMed

    Mazumder, Avik; Kumar, Ajeet; Purohit, Ajay K; Dubey, Devendra K

    2012-02-01

    A high-resolution phosphorus-31 nuclear magnetic resonance (NMR) spectroscopic method has been developed for detection, identification and quantification of non-phosphorus markers of toxic nerve agents (soman and V-class), vesicants (HD, HN-2, HN-3), and incapacitating agent (Bz). These analytes were converted to phosphorus-containing derivatives via phosphitylation reaction of their hydroxyl and sulfhydryl functions (using 2-chloro-4,4,5,5-tetramethyl-1,3,2-dioxaphospholane). This was followed by (31)P{(1)H} and (31)P NMR analysis of these derivatives. The chemical shifts (?) and coupling constants ((3)J(P-H)) of derivatives were used for their specific detection and identification. The method allowed clear distinction between the alcohols and thiols. The lower limits of detection of these analytes were found to be between 12 and 28 ?g obtained from 128 transients of (31)P{(1)H} quantitative NMR experiments. Utility of the method was ensured by the detection and identification of triethanolamine present (at an original concentration of 5 ?g/mL) in an aqueous sample from 28th OPCW Official Proficiency Tests. PMID:22160203

  5. Meta-analysis of environmental and occupational epidemiological studies: A method demonstrated using the carcinogenicity of PCBs as an example

    Microsoft Academic Search

    Marlis Herbold

    1993-01-01

    Summary A method for a meta-analysis of several environmental or occupational epidemiological studies with small prevalences and\\/or incidences and long latency periods is presented. A combination of statistical evaluations of small prevalences should be done in the following way: (1) selecting relevant and comparable studies, (2) computing exact p-values of Poisson tests and aggregating them by Fisher's method, (3) estimating

  6. 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.

  7. 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.

  8. [X-ray radiography as a method of detailing the analysis of sedimentary facies, based on example of the Cergowa sandstones (Flysch Carpathians)].

    PubMed

    Pszonka, Joanna; Wendorff, Marek; Jucha, Katarzyna; Bartynowska, Karolina; Urbanik, Andrzej

    2013-01-01

    The paper presents the X-ray radiography as a method useful for the visualization of sedimentary structures in macroscopically homogeneous rocks. The radiographic analysis presented here bases on the example the Cergowa turbidite sandstones. The applied technique reveals that some of the apparently homogeneus Cergowa sandstones possess internal sedimentary structure of cross-lamination, which reflects on the sedimentological interpretation of the depositional mechanisms of this rock unit. This is the first application of this method in research on the Carpathian Flysch sedimentation. PMID:23944113

  9. 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.

  10. A study of metalloporphyrins and metallophthalocyanines and their co-adsorption on gold(111) using microscopic and spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Scudiero, Louis

    Metalloporphyrins (MTPP) and metallophthalocyanines (MPc) are compounds that are intensively studied for their important physical and electronic properties. Scanning tunneling microscopy (STM) allows one to investigate the geometrical structure of monolayers of these compounds. X-ray photoelectron spectroscopy (XPS) and reflection-absorption infrared spectroscopy (RAIRS) provide chemical information such as film composition. Ultraviolet photoelectron spectroscopy (UPS) and scanning tunneling spectroscopy (STS) provide insight into the electronic structure of these compounds. Several metalloporphyrins, as single molecular systems and mixtures of metallophthalocyanines and metalloporphyrins, as bimolecular systems, were studied and are reported here. It is shown that perfluorination of the metallophthalocyanine (F16MPc) produces remarkable changes in the surface structures of the pure compound and mixtures of F16MPc with MTPP deposited on Au(111). This change was not observed with the all protonated CoPc when co-adsorbed with NiTPP. The simultaneous deposition of F16MPc and NiTPP produces a new, well ordered, two dimensional (2D) compound having a 1:1 composition. This new structure may be the first example of a broad new class of materials. Furthermore, it is possible to extend these systems upward by sequential deposition to produce new three dimensional (3D) materials as indicated by preliminary results.

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

    Microsoft Academic Search

    Daniel J. McGarvey; John M. Johnston

    2011-01-01

    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 macroecological model to predict trout densities within small, medium, and large streams in the McKenzie

  12. 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...

  13. Is scuba sampling a relevant method to study fish microhabitat in lakes? Examples and comparisons for three European species

    Microsoft Academic Search

    S. Brosse; P. Laffaille; S. Gabas; S. Lek

    2001-01-01

    We compared fish microhabitat use patterns in the littoral zone of a lake using a new direct method (point abundance sampling by scuba, PASS) and the widely used point abundance sampling by electro- fishing technique (PASE). We collected microhabitat data for age 0\\

  14. External Prestressing, Bavarian Examples

    Microsoft Academic Search

    Konrad Zilch; Richard Buba

    External prestressing gets more and more important as a method for bridges. During the last years it has evolved from the status of pilot application to a standard design method for box girder bridges in Germany. The development will be shown using bavarian examples. 1. The Development in Review The first bridge world-wide with external prestressing was built in Aue,

  15. A target enrichment method for gathering phylogenetic information from hundreds of loci: An example from the Compositae1

    PubMed Central

    Mandel, Jennifer R.; Dikow, Rebecca B.; Funk, Vicki A.; Masalia, Rishi R.; Staton, S. Evan; Kozik, Alex; Michelmore, Richard W.; Rieseberg, Loren H.; Burke, John M.

    2014-01-01

    • Premise of the study: The Compositae (Asteraceae) are a large and diverse family of plants, and the most comprehensive phylogeny to date is a meta-tree based on 10 chloroplast loci that has several major unresolved nodes. We describe the development of an approach that enables the rapid sequencing of large numbers of orthologous nuclear loci to facilitate efficient phylogenomic analyses. • Methods and Results: We designed a set of sequence capture probes that target conserved orthologous sequences in the Compositae. We also developed a bioinformatic and phylogenetic workflow for processing and analyzing the resulting data. Application of our approach to 15 species from across the Compositae resulted in the production of phylogenetically informative sequence data from 763 loci and the successful reconstruction of known phylogenetic relationships across the family. • Conclusions: These methods should be of great use to members of the broader Compositae community, and the general approach should also be of use to researchers studying other families. PMID:25202605

  16. Engineering applications of seismic refraction method: A field example at Wadi Wardan, Northeast Gulf of Suez, Sinai, Egypt

    NASA Astrophysics Data System (ADS)

    Khalil, Mohamed H.; Hanafy, Sherif M.

    2008-09-01

    Fourteen shallow seismic refraction profiles were conducted in Wadi Wardan, northeast Gulf of Suez, Sinai to delineate some of the shallow soil engineering characteristics for construction purposes. Both compressional (P) and shear (S) waves were acquired and interpreted using Generalized Reciprocal Method (GRM) then the resulted velocity-depth model is verified using a Finite Difference (FD) method to improve the final velocity-depth model. A number of engineering parameters such as Concentration Index, Material Index, Density Gradient, and Stress Ratios are calculated. The seismic velocity values, engineering, consolidation, and strength parameters show that the bedrock at northern and southern parts of the study area is characterized by less competent rock quality, while the central part is characterized by more competent rock quality. Hence, the central part is suggested for construction activities.

  17. Method Validation and Quality Management in the Flexible Scope of Accreditation: An Example of Laboratories Testing for Genetically Modified Organisms

    Microsoft Academic Search

    Jana Žel; Marco Mazzara; Cristian Savini; Stephane Cordeil; Marjana Camloh; Dejan Štebih; Katarina Cankar; Kristina Gruden; Dany Morisset; Guy Van den Eede

    2008-01-01

    Quality assurance is a prerequisite for accurate and reliable results in food and feed testing, ISO\\/IEC 17025 being recognized\\u000a worldwide as the base standard. A flexible scope of accreditation enables testing laboratories to react quickly to customer\\u000a demand and to cope with the large number of new methods, which have to be introduced in the laboratory. Precisely defined\\u000a procedures for

  18. Use of the LIBS method in oil paintings examination based on examples of analyses conducted at the Wilanow Palace Museum

    NASA Astrophysics Data System (ADS)

    Modzelewska, El?bieta; Pawlak, Agnieszka; Selerowicz, Anna; Skrzeczanowski, Wojciech; Marczak, Jan

    2013-05-01

    This paper describes the preliminary results of a study of the paint layers in 17th-century paintings belonging to the collection of the Wilanow Palace Museum. The works chosen for examination are of great importance to the Museum, as they might have been painted by court artists of King John III Sobieski. The aim of the study was therefore to determine the technological structure of the paintings, to determine the scope of conservation interventions and, above all, to gather comparative material that would serve to conduct further multidisciplinary attributive research. The presentation relates to studies in which laser-induced breakdown spectroscopy (LIBS) and optical microscopy were used as diagnostic tools. LIBS is based on the evaporation of a small amount of the material under investigation, and the generation of plasma which emits continuum and line radiation. The analysis of line radiation allows us to identify the elements appearing in the sample being investigated. The microscope pictures were taken using a Bresser Digital Hand Micro 1.3Mpx and the Hirox 8700 microscopes. The results obtained have confirmed the utility of the LIBS method in the study of artworks. They have also proven that it can be used as a method to complement microchemical analysis, as well as an method to identify and examine artworks from which samples cannot be taken, as it is micro-destructive and the analysis can be conducted directly on the object, without the need to take samples.

  19. Noninvasive molecular methods to identify live scarab larvae: an example of sympatric pest and nonpest species in New Zealand.

    PubMed

    Lefort, M-C; Boyer, S; Worner, S P; Armstrong, K

    2012-05-01

    Despite the negative impact that many scarab larvae have on agro-ecosystems, very little attention has been paid to their taxonomy. Their often extremely similar morphological characteristics have probably contributed to this impediment, which has also meant that they are very difficult to identify in the field. Molecular methods can overcome this challenge and are particularly useful for the identification of larvae to enable management of pest species occurring sympatrically with nonpest species. However, the invasive collection of DNA samples for such molecular methods is not compatible with subsequent behavioural, developmental or fitness studies. Two noninvasive DNA sampling and DNA analysis methods suitable for the identification of larvae from closely related scarab species were developed here. Using the frass and larval exuviae as sources of DNA, field-collected larvae of Costelytra zealandica (White) and Costelytra brunneum (Broun) (Scarabaeidae: Melolonthinae) were identified by multiplex PCR based on the difference in size of the resulting PCR products. This study also showed that small quantities of frass can be used reliably even 7 days after excretion. This stability of the DNA is of major importance in ecological studies where timeframes rarely allow daily monitoring. The approach developed here is readily transferable to the study of any holometabolous insect species for which morphological identification of larval stages is difficult. PMID:22189059

  20. An example of an application of the semiotic inspection method in the domain of computerized patient record system.

    PubMed

    Tancredi, Weronika; Torgersson, Olof

    2013-01-01

    Efficiently navigating through an interface and conducting work tasks in flow is what GUI designers strive for. Dental professionals, who alternate between examination and treatment of a patient and insertion of data into the Computerized Patient Record system, particularly need an interface that would facilitate the workflow. In this paper we present an inspection evaluation of an existing and widely used Computerized Patient Record system. The Semiotic Inspection Method was applied with the expectation that the method could provide evidence that task flow, navigation and wayfinding were major usability issues of the interface. Also expected was that the Semiotic Inspection would reveal the means and strategies used in the interface in order to communicate the flow. The analysis conducted using the Semiotic Inspection Method showed inconsistencies in the communication of the way forward through the interface. In addition, the profile of the users, regarding digital skills, appears to be ambiguous. Finally, the strategies used in the interface for conveying the workflow could be identified as well. PMID:23920599

  1. Switching industrial production processes from complex to defined media: method development and case study using the example of Penicillium chrysogenum

    PubMed Central

    2012-01-01

    Background Filamentous fungi are versatile cell factories and widely used for the production of antibiotics, organic acids, enzymes and other industrially relevant compounds at large scale. As a fact, industrial production processes employing filamentous fungi are commonly based on complex raw materials. However, considerable lot-to-lot variability of complex media ingredients not only demands for exhaustive incoming components inspection and quality control, but unavoidably affects process stability and performance. Thus, switching bioprocesses from complex to defined media is highly desirable. Results This study presents a strategy for strain characterization of filamentous fungi on partly complex media using redundant mass balancing techniques. Applying the suggested method, interdependencies between specific biomass and side-product formation rates, production of fructooligosaccharides, specific complex media component uptake rates and fungal strains were revealed. A 2-fold increase of the overall penicillin space time yield and a 3-fold increase in the maximum specific penicillin formation rate were reached in defined media compared to complex media. Conclusions The newly developed methodology enabled fast characterization of two different industrial Penicillium chrysogenum candidate strains on complex media based on specific complex media component uptake kinetics and identification of the most promising strain for switching the process from complex to defined conditions. Characterization at different complex/defined media ratios using only a limited number of analytical methods allowed maximizing the overall industrial objectives of increasing both, method throughput and the generation of scientific process understanding. PMID:22727013

  2. Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method

    NASA Astrophysics Data System (ADS)

    Pasha, M. A.; Siddekha, Aisha; Mishra, Soni; Azzam, Sadeq Hamood Saleh; Umapathy, S.

    2015-02-01

    In the present study, 2?-nitrophenyloctahydroquinolinedione and its 3?-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, 1H NMR and 13C NMR spectroscopy. The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for 1H and 13C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, 1H and 13C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated.

  3. Mass Spectroscopic Fingerprinting Method for Differentiation Between Scutellaria lateriflora and the Germander (Teucrium canadense and T. chamaedrys) Species

    PubMed Central

    Chen, Pei; Lin, Long-Ze; Harnly, James M.

    2013-01-01

    Scutellaria lateriflora, commonly known as skullcap, is used as an ingredient in numerous herbal products. However, it has been occasionally adulterated/contaminated with Teucrium canadense and T. chamaedrys, commonly known as germander, which contain hepatotoxic diterpenes. Due to the morphological similarities between the two genera, analytical methodologies to distinguish authentic S. lateriflora from the Teucrium species are needed to ensure public safety. In this study, a direct-injection electrospray ionization/MS method was used to generate spectral fingerprints of extracts from 21 skullcap and germander samples at a rate of 90 s/sample. MS fingerprints were analyzed by principal component analysis. The newly developed method offers a rapid and easy way to differentiate between skullcap and germander samples. PMID:20922946

  4. Mass spectroscopic fingerprinting method for differentiation between Scutellaria lateriflora and the germander (Teucrium canadense and T. chamaedrys) species.

    PubMed

    Chen, Pei; Lin, Long-Ze; Harnly, James M

    2010-01-01

    Scutellaria lateriflora, commonly known as skullcap, is used as an ingredient in numerous herbal products. However, it has been occasionally adulterated/contaminated with Teucrium canadense and T. chamaedrys, commonly known as germander, which contain hepatotoxic diterpenes. Due to the morphological similarities between the two genera, analytical methodologies to distinguish authentic S. lateriflora from the Teucrium species are needed to ensure public safety. In this study, a direct-injection electrospray ionization/MS method was used to generate spectral fingerprints of extracts from 21 skullcap and germander samples at a rate of 90 s/sample. MS fingerprints were analyzed by principal component analysis. The newly developed method offers a rapid and easy way to differentiate between skullcap and germander samples. PMID:20922946

  5. Atomic absorption spectroscopic, conductometric and colorimetric methods for determination of fluoroquinolone antibiotics using ammonium reineckate ion-pair complex formation

    NASA Astrophysics Data System (ADS)

    Ragab, Gamal H.; Amin, Alaa S.

    2004-03-01

    Three accurate, rapid and simple atomic absorption spectrometric, conductometric and colorimetric methods were developed for the determination of norfloxacin (NRF), ciprofloxacin (CIP), ofloxacin (OFL) and enrofloxacin (ENF). The proposed methods depend upon the reaction of ammonium reineckate with the studied drugs to form stable precipitate of ion-pair complexes, which was dissolved in acetone. The pink coloured complexes were determined either by AAS or colorimetrically at ?max 525 nm directly using the dissolved complex. Using conductometric titration, the studied drugs could be evaluated in 50% (v/v) acetone in the range 5.0-65, 4.0-48, 5.0-56 and 6.0-72 ?g ml -1 of NRF, CPF, OFL and ENF, respectively. The optimizations of various experimental conditions were described. The results obtained showed good recoveries of 99.15±1.15, 99.30±1.40, 99.60±1.50, and 99.00±1.25% with relative standard deviations of 0.81, 1.06, 0.97, and 0.69% for NRF, CPF, OFL, and ENF, respectively. Applications of the proposed methods to representative pharmaceutical formulations are successfully presented.

  6. Methodical questions and accuracy problems of GPS observations by the example of the geodynamic proving ground in Bishkek

    NASA Astrophysics Data System (ADS)

    Kuzikov, S. I.

    2014-11-01

    The key questions concerning the modern methodical tasks and accuracy of GPS measurements of crustal motion spanning are discussed for a full cycle of the survey from the organization of the field operations to the interpretation of the final results. The presented data rely on the 20-year experience of the geophysicists of the Research Station of the Russian Academy of Sciences in Bishkek (RS RAS) in GPS monitoring at the Geodynamic Proving Ground in Bishkek (GPGB) and in a large part of Central Asia. The comparative characteristics of the constellations of visible GPS and GLONASS satellites are analyzed from the standpoint of their practical application for precise scientific observations of crustal motions. The studies of the contemporary movements of the Earth's crust by the methods of satellite geodesy generally comprise three stages: (1) organization of the measurement networks and acquisition of the data; (2) data processing; and (3) interpretation of the results. Each stage is associated with its own block of the tasks and problems, and neither is guaranteed against uncertainties and errors which may affect the results, conclusions, and reconstructions.

  7. 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

  8. 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.

  9. Statistical analysis of astronomical data containing upper bounds - General methods and examples drawn from X-ray astronomy

    NASA Technical Reports Server (NTRS)

    Schmitt, J. H. M. M.

    1985-01-01

    Statistical procedures taken from the field of survival analysis have been adapted to astronomical usage and have been applied to a sample of stars in the B-V color range between 0.1 and 0.5 with measured soft X-ray luminosities and projected equatorial velocities. The two-sample problem and linear regression problem with arbitrarily censored data were studied. A new method for determining the linear regression between two random variables in the presence of arbitrary censoring has been developed which can also be used for a likelihood-ratio test for the independence of two random variables and for principal-component analysis in the presence of arbitrary censoring. The required numerical computations can be carried out straightforwardly and rapidly.

  10. 'Dialectical process' and 'constructive method': micro-analysis of relational process in an example from parent-infant psychotherapy.

    PubMed

    Woodhead, Judith

    2004-04-01

    Jung defined experience that takes place between therapist and patient as 'dialectical process', achieved through 'constructive method'. Perspectives from attachment theory, neurobiology, cognitive science, systems thinking and infancy research confirm and extend his view of the centrality of relational process in the development of self. Interactional experiences are embedded within the history of the primary parent-infant relationship and structure within the mind implicit patterns of relating. These patterns influence capacities for managing a whole lifetime of affective relational experience within the self and with others. This paper shows how parent-infant psychotherapy seeks to intervene during the formation of disturbed relational patterns. I offer detailed micro-analysis of the moment-to-moment 'dialectical process' that a mother, her four-month-old infant and myself 'constructed' together. PMID:15032926

  11. Synthetic, Structural, Spectroscopic, and Theoretical Studies of Structural Isomers of the Cluster Pt(3)(&mgr;-PPh(2))(3)Ph(PPh(3))(2). A Unique Example of Core Isomerism in Phosphine Phosphido-Rich Clusters.

    PubMed

    Bender, Robert; Braunstein, Pierre; Dedieu, Alain; Ellis, Paul D.; Huggins, Beth; Harvey, Pierre D.; Sappa, Enrico; Tiripicchio, Antonio

    1996-02-28

    Two isomers of the phosphido-bridged platinum cluster Pt(3)(&mgr;-PPh(2))(3)Ph(PPh(3))(2) (2 and 3) have been isolated, and their structures have been solved by single-crystal X-ray diffraction. Compound 2 crystallizes in the orthorhombic space group Cmc2(1) with a = 22.192(10) Å, b = 17.650(9) Å, c = 18.182(8) Å, and Z = 4. Compound 3 crystallizes with 2 molecules of dichloromethane in the monoclinic space group C2/c with a = 21.390(10) Å, b = 18.471(9) Å, c = 19.021(11) Å, beta = 105.27(5) degrees, and Z = 4. The two isomers differ essentially in their metal-metal distances and Pt-(&mgr;-PPh(2))-Pt angles. Thus 2, having an imposed C(s) symmetry, contains a bent chain of metal atoms with two short Pt-Pt distances of 2.758(3) Å and a long separation of 3.586(2) Å. In 3, which has an imposed C(2) symmetry, the metal atoms form an isosceles triangle with two Pt-Pt distances of 2.956(3) Å and one of 3.074(4) Å. These isomers can be smoothly interconverted by changing the crystallization solvents. Solution and solid-state (31)P NMR studies have been performed in order to assign the resonances of the different P nuclei and relate their chemical shifts with their structural environments. Raman spectroscopy was used to assign the nu(Pt-Pt) modes of the two structural isomers. Theoretical studies based on extended Hückel calculations and using the fragment molecular orbital approach show that the isomer with the three medium Pt-Pt distances is slightly more stable, in agreement with earlier theoretical predictions. Cluster core isomerism remains a rare phenomenon, and the present example emphasizes the role and the importance of flexible phosphido bridges in stabilizing clusters as well as the unprecedented features which can be observed in phosphine phosphido-rich metal clusters. PMID:11666312

  12. 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.

  13. [Thoughts and methods of study on acupuncture medical history: an example of Mr. MA Ji-Xing].

    PubMed

    Yang, Feng; Zhu, Ling

    2014-03-01

    Mr. MA Ji-xing has devoted himself into the study of acupuncture medical history for more than 70 years. As a result, a great work of Zhenjiuxue Tongshi (see text), History of Acupuncture-Moxibustion) has been completed. The author has expensively studied for history of acupuncture medicine in time and space. Base on abundant historical materials, deliberate textual research as well as strategically situated academic view, it is considered as a masterpiece of acupuncture on real significance. It is worthwhile to note that the book has a systematic and profound explanation on Bian-stone therapy, unearthed literature relics of acupuncture, the bronze figure or illustration of acupoint as well as special topics of Japan and Korea acupuncture history. Filled several gaps of the field, and explored some significant new paths of study, it laid the groundwork for the profound study and unscramble of traditional acupuncture theory as well as the investigation of the academic history, which is considered to have a profound and persistent influence. The careful sorting and profound digging of many distinguish thoughts and methods of Mr. MA Ji-xing in the study of acupuncture medical history has significant meaning in references and enlightenment of the future research on acupuncture medical history. PMID:24843982

  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. 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

  16. A noncalibration spectroscopic method to estimate ether extract and fatty acid digestibility of feed and its validation with flaxseed and field pea in pigs.

    PubMed

    Wang, L F; Swift, M L; Zijlstra, R T

    2014-10-01

    Digestibility of ether extract (EE) or fatty acids (FA) is traditionally measured by chemical analyses for EE or GLC methods for FA combined with marker concentration in diet and digesta or feces. Digestibility of EE or FA may be predicted by marker concentrations and spectral analyses of diet and digesta or feces. On the basis of Beer's law, a noncalibration spectroscopic method, which used functional group digestibility (FGD) determined with marker concentration and peak intensity of spectra of diets and undigested residues (digesta or feces), was developed to predict the apparent ileal digestibility (AID) of total FA and apparent total tract digestibility (ATTD) of EE. To validate, 4 diets containing 30% flaxseed and field pea coextruded with 4 extruder treatments and a wheat and soybean basal diet with predetermined AID of total FA and ATTD of EE were used. Samples of ingredients, diets, and freeze-dried digesta and feces were scanned on a Fourier transform infrared (FT-IR) instrument with a single-reflection attenuated total reflection (ATR) accessory. The intensity of either the methylene (CH2) antisymmetric stretching peak at 2,923 cm(-1) (R(2) = 0.90, P < 0.01) or the symmetric stretching peak at 2,852 cm(-1) (R(2) = 0.86, P < 0.01) of ingredients, diet, and digesta spectra was related strongly to the concentration of total FA. The AID of total FA of diets measured using GLC was predicted by the spectroscopic method using FGD at 2,923 and 2,852 cm(-1) (R(2) = 0.75, P < 0.01) with a bias of 0.54 (SD = 3.78%) and -1.35 (SD = 3.74%), respectively. The accumulated peak intensity in the region between 1,766 and 1,695 cm(-1) of spectra was related to EE concentration in ingredients and diets (R(2) = 0.61, P = 0.01) and feces (R(2) = 0.88, P < 0.01). The relation was improved by using second-derivative spectra of the sum of peak intensities at 1,743 and 1,710 cm(-1) for ingredients and diets (R(2) = 0.90, P = 0.01) and at 1,735 and 1,710 cm(-1) for feces (R(2) = 0.92, P < 0.01). The ATTD of EE of test diets determined with proximate analysis was estimated by the FGD of nonderivative spectra with or without baseline (R(2) = 0.90, P < 0.01) with a bias of 3.15 (SD = 3.14%) and 3.50 (SD = 3.24%), respectively. In conclusion, instead of using GLC methods or predictions based on calibrations, the AID of total FA and ATTD of EE can also be estimated directly from ATR FT-IR spectra, provided the ratio of marker in the diet and undigested residue is known. PMID:25186953

  17. Chiral selectors for enantioresolution and quantitation of the antidepressant drug fluoxetine in pharmaceutical formulations by (19)F NMR spectroscopic method.

    PubMed

    Shamsipur, Mojtaba; Dastjerdi, Leila Shafiee; Haghgoo, Soheila; Armspach, Dominique; Matt, Dominique; Aboul-Enein, Hassan Y

    2007-10-01

    (19)F NMR spectroscopy was applied to the quantitative determination of fluoxetine enantiomers using different chiral recognition agents in pharmaceutical formulations. Several parameters affecting the enantioresolution including the type and concentration of chiral selector, concentration of fluoxetine and temperature were studied. The chiral selectors investigated are the cyclic oligosaccharides alpha-, beta- and gamma-cyclodextrin and a diamino derivative of methylated alpha-cyclodextrin (DAM-alpha-CD), linear polysaccharides (maltodextrin with dextrose equivalents of 4.0-7.0, 13.0-17.0 and 16.5-19.5) and the macrocyclic antibiotic vancomycin. Among the chiral selectors used, DAM-alpha-CD turned out to give the best resolution of the (19)F NMR signals of (R)- and (S)-fluoxetine. The calibration curve was linear for (R)- and (S)-fluoxetine over the range 0.10-1.35 mgmL(-1), the detection limits (S/N=3) being 5.9 and 7.5 microgmL(-1) for the pure solutions of (R)- and (S)-fluoxetine, respectively. The recovery studies performed on pharmaceutical samples ranged from about 90 to 110% with relative standard deviations of <8%. The results showed that the proposed method is rapid, precise and accurate. Applying statistical Student's t-test revealed insignificant difference between the real and measured contents at the 95% confidence level. PMID:17904479

  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. 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.

  20. Near-infrared spectroscopic observation of the ageing process in archaeological wood using a deuterium exchange method.

    PubMed

    Tsuchikawa, Satoru; Yonenobu, Hitoshi; Siesler, H W

    2005-03-01

    The ageing degradation of the fine wood structure of dry-exposed archaeological wood was investigated by Fourier transform near-infrared spectroscopy with the aid of a deuterium exchange method. The archaeological wood sample was taken from an old wooden temple in Japan (late 7th century), which has been designated as a UNESCO world heritage site. Comparing the analytical results with those of a modern wood sample of the same species, the ageing process of archaeological wood was clarified as a change in the state of order on a macromolecular structural level. It can be concluded from NIR spectra that the amorphous region, and partially semi-crystalline region, in cellulose, hemicellulose, and lignin decreased by the ageing degradation, whereas the crystalline region in cellulose was not affected by the ageing. The accessibility of the diffusant to effect H/D-exchange was monitored by an OH-related absorption band obtained from FT-NIR transmission spectroscopy and characteristically varied with the ageing process of the wood samples, the absorption bands characteristic of a specific state of order and the diffusion agent. Finally, we proposed a morphological model to describe the variation of the fine structure of the microfibrils in the cell wall with ageing degradation. The state of microfibrils changed loosely by ageing, so that elementary fibrils were arranged loosely under 5 A, whereas several elementary fibrils in the modern wood were arranged in very close proximity under 3 A to each other. PMID:15724168

  1. Enhancement of Electron Spin Echo Envelope Modulation Spectroscopic Methods to Investigate the Secondary Structure of Membrane Proteins

    PubMed Central

    Liu, Lishan; Sahu, Indra D.; Mayo, Daniel J.; McCarrick, Robert M.; Troxel, Kaylee; Zhou, Andy; Shockley, Erin; Lorigan, Gary A.

    2012-01-01

    This paper reports on a significant improvement of a new structural biology approach designed to probe the secondary structure of membrane proteins using the pulsed EPR technique of Electron Spin Echo Envelope Modulation (ESEEM) spectroscopy. Previously, we showed that we could characterize an ?-helical secondary structure with ESEEM spectroscopy using a 2H-labeled Val side chain coupled with site-directed spin-labeling (SDSL). In order to further develop this new approach, molecular dynamic (MD) simulations were conducted on several different hydrophobic residues that are commonly found in membrane proteins. 2H-SL distance distributions from the MD results indicated that 2H-labeled Leu was a very strong candidate to significantly improve this ESEEM approach. In order to test this hypothesis, the secondary structure of the ?-helical M2? peptide of the acetylcholine receptor (AChR) incorporated into a bicelle was investigated with 2H-labeled Leu d10 at position 10 (i) and nitroxide spin labels positioned 1, 2, 3 and 4 residues away (denoted i+1 to i+4) with ESEEM spectroscopy. The ESEEM data reveal a unique pattern that is characteristic of an ?-helix (3.6 residues per turn). Strong 2H modulation was detected for the i+3 and i+4 samples, but not for the i+2 sample. The 2H modulation depth observed for 2H-labeled d10 Leu was significantly enhanced (x4) when compared to previous ESEEM measurements that used 2H-labeled d8 Val. Computational studies indicate that deuterium nuclei on the Leu sidechain are closer to the spin label when compared to Val. The enhancement of 2H modulation and the corresponding Fourier Transform (FT) peak intensity for 2H-labeled Leu significantly reduces the ESEEM data acquisition time for Leu when compared to Val. This research demonstrates that a different 2H-labeled amino acid residue can be used as an efficient ESEEM probe further substantiating this important biophysical technique. Finally, this new method can provide pertinent qualitative structural information on membrane proteins in a short time (few minutes) at low sample concentrations (~50 ?M). PMID:22908896

  2. Deciphering P-T paths in metamorphic rocks involving zoned minerals using quantified maps (XMapTools software) and thermodynamics methods: Examples from the Alps and the Himalaya.

    NASA Astrophysics Data System (ADS)

    Lanari, P.; Vidal, O.; Schwartz, S.; Riel, N.; Guillot, S.; Lewin, E.

    2012-04-01

    Metamorphic rocks are made by mosaic of local thermodynamic equilibria involving minerals that grew at different temporal, pressure (P) and temperature (T) conditions. These local (in space but also in time) equilibria can be identified using micro-structural and textural criteria, but also tested using multi-equilibrium techniques. However, linking deformation with metamorphic conditions requires spatially continuous estimates of P and T conditions in least two dimensions (P-T maps), which can be superimposed to the observed structures of deformation. To this end, we have developed a new Matlab-based GUI software for microprobe X-ray map processing (XMapTools, http://www.xmaptools.com) based on the quantification method of De Andrade et al. (2006). XMapTools software includes functions for quantification processing, two chemical modules (Chem2D, Triplot3D), the structural formula functions for common minerals, and more than 50 empirical and semi-empirical geothermobarometers obtained from the literature. XMapTools software can be easily coupled with multi-equilibrium thermobarometric calculations. We will present examples of application for two natural cases involving zoned minerals. The first example is a low-grade metapelite from the paleo-subduction wedge in the Western Alps (Schistes Lustrés unit) that contains only both zoned chlorite and phengite, and also quartz. The second sample is a Himalayan eclogite from the high-pressure unit of Stak (Pakistan) with an eclogitic garnet-omphacite assemblage retrogressed into clinopyroxene-plagioclase-amphibole symplectite, and later into amphibole-biotite during the collisional event under crustal conditions. In both samples, P-T paths were recovered using multi-equilibrium, or semi-empirical geothermobarometers included in the XMapTools package. The results will be compared and discussed with pseudosections calculated with the sample bulk composition and with different local bulk rock compositions estimated with XMapTools. De Andrade, V., Vidal, O., Lewin, E., O'Brien, P., Agard, P., 2006. Quantification of electron microprobe compositional maps of rock thin sections: an optimized method and examples. Journal of Metamorphic Geology 24, 655-668.

  3. Spectroscopic studies of copper enzymes

    Microsoft Academic Search

    D. M. Dooley; R. Moog; W. Zumft; S. H. Koenig; R. A. Scott; C. E. Cote; M. McGuirl

    1986-01-01

    Several spectroscopic methods, including absorption, circular dichroism (CD), magnetic CD (MCD), X-ray absorption, resonance Raman, EPR, NMR, and quasi-elastic light-scattering spectroscopy, have been used to probe the structures of copper-containing amine oxidases, nitrite reductase, and nitrous oxide reductase. The basic goals are to determine the copper site structure, electronic properties, and to generate structure-reactivity correlations. Collectively, the results on the

  4. 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

  5. Using qualitative methods to inform the trade-off between content validity and consistency in utility assessment: the example of type 2 diabetes and Alzheimer's Disease

    PubMed Central

    2010-01-01

    Background Key stakeholders regard generic utility instruments as suitable tools to inform health technology assessment decision-making regarding allocation of resources across competing interventions. These instruments require a 'descriptor', a 'valuation' and a 'perspective' of the economic evaluation. There are various approaches that can be taken for each of these, offering a potential lack of consistency between instruments (a basic requirement for comparisons across diseases). The 'reference method' has been proposed as a way to address the limitations of the Quality-Adjusted Life Year (QALY). However, the degree to which generic measures can assess patients' specific experiences with their disease would remain unresolved. This has been neglected in the discussions on methods development and its impact on the QALY values obtained and resulting cost per QALY estimate underestimated. This study explored the content of utility instruments relevant to type 2 diabetes and Alzheimer's disease (AD) as examples, and the role of qualitative research in informing the trade-off between content coverage and consistency. Method A literature review was performed to identify qualitative and quantitative studies regarding patients' experiences with type 2 diabetes or AD, and associated treatments. Conceptual models for each indication were developed. Generic- and disease-specific instruments were mapped to the conceptual models. Results Findings showed that published descriptions of relevant concepts important to patients with type 2 diabetes or AD are available for consideration in deciding on the most comprehensive approach to utility assessment. While the 15-dimensional health related quality of life measure (15D) seemed the most comprehensive measure for both diseases, the Health Utilities Index 3 (HUI 3) seemed to have the least coverage for type 2 diabetes and the EuroQol-5 Dimensions (EQ-5D) for AD. Furthermore, some of the utility instruments contained items that could not be mapped onto either of the proposed conceptual models. Conclusions Content of the utility measure has a significant impact on the treatment effects that can be observed. This varies from one disease to the next and as such contributes to lack of consistency in observable utility effects and incremental utility scores. This observation appears to have been omitted from the method development considerations such as reference methods. As a result, we recommend that patients' perspectives obtained via qualitative methods are taken into consideration in the ongoing methods development in health state descriptions for generic utility instruments. Also, as a more immediate contribution to improving decision making, we propose that a content map of the chosen utility measure with patient-reported domains be provided as standard reporting in utility measurement in order to improve the transparency of the trade-offs in relation to patient relevance and consistency. PMID:20152041

  6. 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.

  7. NMR-spectroscopic analysis of mixtures: from structure to function

    PubMed Central

    Forseth, Ry R.; Schroeder, Frank C.

    2010-01-01

    NMR spectroscopy as a particularly information-rich method offers unique opportunities for improving the structural and functional characterization of metabolomes, which will be essential for advancing the understanding of many biological processes. Whereas traditionally NMR spectroscopy was mostly relegated to the characterization of pure compounds, the last few years have seen a surge of interest in using NMR spectroscopic techniques for characterizing complex metabolite mixtures. Development of new methods was motivated partly by the realization that using NMR for the analysis of metabolite mixtures can help identify otherwise inaccessible small molecules, for example compounds that are prone to chemical decomposition and thus cannot be isolated. Furthermore, comparative metabolomics and statistical analyses of NMR-spectra have proven highly effective at identifying novel and known metabolites that correlate with changes in genotype or phenotype. In this review, we provide an overview of the range of NMR spectroscopic techniques recently developed for characterizing metabolite mixtures, including methods used in discovery-oriented natural product chemistry, in the study of metabolite biosynthesis and function, or for comparative analyses of entire metabolomes. PMID:21071261

  8. Teaching Statistics with Sports Examples

    Microsoft Academic Search

    Paul H. Kvam; Joel Sokol

    2004-01-01

    Class material for introductory and advanced statistics can be colorfully illustrated by using appropriate data and examples from sports. Specific methods, including statistical graphics (e.g., boxplots), ball-and-urn proba- bilities, and statistical regression are demonstrated. Examples are drawn from popular American sports such as baseball, basketball, soccer and American football. Classroom feedback indicates that that most students enjoy sports examples as

  9. 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.

  10. 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.

  11. 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 ...

  12. Spectroscopic Engineering in the Submillimeter

    NASA Astrophysics Data System (ADS)

    De Lucia, Frank C.

    2013-06-01

    The field of high-resolution spectroscopy, as represented by the community that supports this meeting, has continued to grow and prosper, in no small part because the field has continued to evolve. Much of this evolution could fall under the rubric, Spectroscopic Engineering. This is especially true in the submillimeter where spectroscopists have taken on much broader roles in fields that have grown out of submillimeter spectroscopy. With specific examples from spectroscopic remote and point sensing, astronomy and atmospheric science, imaging, and process control, opportunities and paths forward for will be considered. Emphasis will be placed on the underlying physics that drives the optimization of applications. Since this is Columbus, at least one complex Hamiltonian will be shown. We will also discuss: What are the opportunities for young people entering the field and how might they be optimized? Is spectroscopy as a tool, less noble than spectroscopy as a science? Is what we do really physics (or even chemistry)? Where does what we do fit into the structure of academia, government, and industry?

  13. Action Recognition from One Example

    Microsoft Academic Search

    Hae Jong Seo; Peyman Milanfar

    2011-01-01

    We present a novel action recognition method based on space-time locally adaptive regression kernels and the matrix cosine similarity measure. The proposed method uses a single example of an action as a query to find similar matches. It does not require prior knowledge about actions, foreground\\/background segmentation, or any motion estimation or tracking. Our method is based on the computation

  14. Discussion about decision support systems using continuous multi-criteria methods for planning in areas with hydro-basins, agriculture and forests, from examples in Argentine.

    NASA Astrophysics Data System (ADS)

    Anton, J. M.; Grau, J. B.; Tarquis, A. M.; Andina, D.; Cisneros, J. M.; Sanchez, E.

    2012-04-01

    The authors were involved last years in projects considering diverse decision problems on the use of some regions in Argentine, and also related to rivers or rural services in them. They used sets of multi-criteria decision methods, first discrete when the problem included few distinct alternatives, such as e.g. forestry, traditional or intensive agriculture. For attributes they were different effects, classified then in environmental, economic and social criteria. Extending to other gentler areas, such as at South of the Province of Córdoba, Arg., they have balanced more delicately effects of continuous levels of actions, with a combination of Goal Programming linked methods, and they adopted compromises to have precise solutions. That has shown, and in part open, a line of research, as the setting of such models require various kinds of definitions and valuations, including optimizations, goals with penalties in deviations and restrictions. That can be in diverse detail level and horizon, in presence of various technical and human horizons, and that can influence politics of use of terrain and production that will require public and private agents. The research will consider consideration of use and conservation of soils, human systems and agro productions, and hence models for optimization, preferably in such Goal Programming ways. That will require considering various systems of models, first in theory to be reliable, and then in different areas to evaluate the quality of conclusions, and maybe that successively if results are found advantageous. The Bayesian ways will be considered, but they would require a prospective of sets of precise future states of nature or markets with elicited probabilities, which are neither evident nor decisive for the moment, as changes may occur in years but will be very unexpected or uncertain. The results will be lines of models to aid to establish policies of use of territories, by public agencies setting frames for private agents of different size and kinds, with different horizons of climatic and human changes. The usable models will depend somehow on the type of areas, which have different climates and soils, population, markets and maybe civilizations, starting with Argentine examples, if possible compared in cases with Spain.

  15. 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…

  16. 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.

  17. Studying Light: Spectroscopes

    NSDL National Science Digital Library

    In this activity about spectroscopy, learners build a spectroscope, learn about graphing spectra, and then identify elements in gas tubes using their spectra. The activity concludes as learners graph the spectra of different materials. Essential materials required for this activity include spectrum light tubes, the power source for spectrum light tubes, and diffraction grating material.

  18. 3, 40374067, 2003 FTIR spectroscopic

    E-print Network

    Paris-Sud XI, Université de

    ACPD 3, 4037­4067, 2003 FTIR spectroscopic studies I. Xueref and F. Domin´e Title Page Abstract/4037/ © European Geosciences Union 2003 Atmospheric Chemistry and Physics Discussions FTIR spectroscopic studies@io.harvard.edu) 4037 #12;ACPD 3, 4037­4067, 2003 FTIR spectroscopic studies I. Xueref and F. Domin´e Title Page

  19. How To Build a Spectroscope

    NSDL National Science Digital Library

    Neil Fetter

    1997-01-01

    In this activity, learners use simple materials and diffraction grating to construct a spectroscope. The spectroscope allows learners to see and compare the spectra produced by different light sources. This resource includes audio clips from Marco and Vivian, who explain how to build the spectroscope and information about how it works. Adult assistance recommended.

  20. 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.

  1. 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.

  2. 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.

  3. Use of Spectroscopic Representations in Student?Generated Atomic Models

    Microsoft Academic Search

    Jerry P. Suits; Karen L. Hypolite

    2004-01-01

    The goal of this paper is to illustrate college students' levels of sophistication of their spectroscopic representations (SRs). For example, a photon is drawn as a wavy line, which might be used to enhance their atomic models (AMs). Study 1 was a quantitative study in which 70 students, enrolled in first semester general chemistry, drew or described their own model

  4. An example of using a decision making framework designed for non-medical prescribers as a method for enhancing prescribing safety for inhaled corticosteroids (ICS)

    PubMed Central

    Almarshad, Saja

    2014-01-01

    Non-medical prescribing is needed especially with the increased demand for health care and the physicians’ time constrains. Also, it is not well regulated in Saudi Arabia unlike the United Kingdom. This report aims to demonstrate the urged need for regulations to maintain a safe non-medical prescribing process. It also adapts the single competency framework provided by the United Kingdom national prescribing centre (NPC, 2012) to be utilised by the respiratory therapist for a safe prescribing process for inhaled corticosteroids (ICS) to control adult asthma as an example. The framework is thought to be an effective tool for safe non-medical prescribing and it is highly recommended to develop a national Saudi framework to maintain the patients’ safety and utilise resources. PMID:25685042

  5. Simultaneous determination of methocarbamol and Ibuprofen by first derivative synchronous fluorescence spectroscopic method in their binary mixture and spiked human plasma.

    PubMed

    Abdelwahab, Nada S; Abdelrahman, Maha M

    2014-01-01

    Methocarbamol is formulated with Ibuprofen for treatment of alleviated pain associated with muscle spasm. This manuscript describes a sensitive and selective first derivative synchronous spectrofluorimetric method for simultaneous determination of both drugs. Factors affecting method selectivity were studied where best results were obtained upon using ? ? = 20 and water as a solvent. Methocartbamol was determined at 283 nm while Ibuprofen at 285.5 nm in the concentration ranges of 0.4-5 and 0.2-4.8 ?g/mL, respectively. The applicability of the proposed method was ascertained by application to different laboratory prepared mixtures and marketed formulation. The high sensitivity achieved by the proposed method permitted its application for determination of the drugs in human plasma spiked with pure drugs and their combined tablets. The proposed method showed no significant difference when compared with the reported HPLC method using student's t-test and F-ratio test. PMID:23912962

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

    Microsoft Academic Search

    Jacques Zlotnicki; Y. Sasai; E. Villacorte; M. Harada; P. Yvetot; F. Fauquet; A. Bernard; T. Nagao

    2008-01-01

    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

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

    Microsoft Academic Search

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

    2009-01-01

    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

  8. Quantitative thermodynamic analyses of spectroscopic titration curves

    NASA Astrophysics Data System (ADS)

    Bujalowski, Wlodzimierz; Jezewska, Maria J.

    2014-12-01

    Elucidation of ligand - macromolecule interactions requires detailed knowledge of energetics of the formed complexes. Spectroscopic methods are most commonly used in characterizing molecular interactions in solution. The methods do not require large quantities of material and most importantly, do not perturb the studied reactions. However, spectroscopic methods absolutely require the determination of the relationship between the observed signal and the degree of binding in order to obtain meaningful interaction parameters. In other words, the meaningful, thermodynamic interaction parameters can be only determined if the relationship between the observed signal and the degree of binding is determined and not assumed, based on an ad hoc model of the relationship. The approaches discussed here allow an experimenter to quantitatively determine the degree of binding and the free ligand concentration, i.e., they enable to construct thermodynamic binding isotherms in a model-independent fashion.

  9. Spectroscopic remote sensing for material identification, vegetation characterization, and mapping

    NASA Astrophysics Data System (ADS)

    Kokaly, Raymond F.

    2012-06-01

    Identifying materials by measuring and analyzing their reflectance spectra has been an important procedure in analytical chemistry for decades. Airborne and space-based imaging spectrometers allow materials to be mapped across the landscape. With many existing airborne sensors and new satellite-borne sensors planned for the future, robust methods are needed to fully exploit the information content of hyperspectral remote sensing data. A method of identifying and mapping materials using spectral feature analyses of reflectance data in an expert-system framework called MICA (Material Identification and Characterization Algorithm) is described. MICA is a module of the PRISM (Processing Routines in IDL for Spectroscopic Measurements) software, available to the public from the U.S. Geological Survey (USGS) at http://pubs.usgs.gov/of/2011/1155/. The core concepts of MICA include continuum removal and linear regression to compare key diagnostic absorption features in reference laboratory/field spectra and the spectra being analyzed. The reference spectra, diagnostic features, and threshold constraints are defined within a user-developed MICA command file (MCF). Building on several decades of experience in mineral mapping, a broadly-applicable MCF was developed to detect a set of minerals frequently occurring on the Earth's surface and applied to map minerals in the country-wide coverage of the 2007 Afghanistan HyMap data set. MICA has also been applied to detect sub-pixel oil contamination in marshes impacted by the Deepwater Horizon incident by discriminating the C-H absorption features in oil residues from background vegetation. These two recent examples demonstrate the utility of a spectroscopic approach to remote sensing for identifying and mapping the distributions of materials in imaging spectrometer data.

  10. 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.

  11. Spectroscopic survey of LAMOST

    NASA Astrophysics Data System (ADS)

    Zhao, Yongheng

    2014-07-01

    LAMOST is a special reflecting Schmidt telescope. LAMOST breaks through the bottleneck of the large scale spectroscopic survey observation with both large aperture (effective aperture of 3.6 - 4.9m) and wide field of view (5 degrees). It is an innovative active reflecting Schmidt configuration achieved by changing mirror surface continuously to achieve a series different reflecting Schmidt system in different moments. By using the parallel controllable fiber positioning technique, the focal surface of 1.75 meters in diameter accommodates 4000 optical fibers. Also, LAMOST has 16 spectrographs with 32 CCD cameras. LAMOST is the telescope of the highest spectrum acquiring rate. As a national large scientific project, LAMOST project was proposed formally in 1996. The construction was started in 2001 and completed in 2008. After commission period, LAMOST pilot survey was started in October 2011 and spectroscopic survey began in September 2012. From October 2011 to June 2013, LAMOST has obtained more than 2 million spectra of celestial objects. There are 1.7 million spectra of stars, in which the stellar parameters (effective temperature, surface gravity, metalicitiy and radial velocity) of more than 1 million stars was obtained. In the first period of spectroscopic survey of LAMOST, 5 million of stellar spectra will be obtained and will make substantial contribution to the study of the stellar astrophysics and the structure of the Galaxy, such as the spheroid substructure of the Galaxy, the galactic gravitational potential and the distribution of the dark matter in the Galaxy, the extremely metal poor stars and hypervelocity stars, the 3D extinction in the Galaxy, the structure of thin and thick disks of the Galaxy, and so on.

  12. Solid phase excitation-emission fluorescence method for the classification of complex substances: Cortex Phellodendri and other traditional Chinese medicines as examples.

    PubMed

    Gu, Yao; Ni, Yongnian; Kokot, Serge

    2012-09-13

    A novel, simple and direct fluorescence method for analysis of complex substances and their potential substitutes has been researched and developed. Measurements involved excitation and emission (EEM) fluorescence spectra of powdered, complex, medicinal herbs, Cortex Phellodendri Chinensis (CPC) and the similar Cortex Phellodendri Amurensis (CPA); these substances were compared and discriminated from each other and the potentially adulterated samples (Caulis mahoniae (CM) and David poplar bark (DPB)). Different chemometrics methods were applied for resolution of the complex spectra, and the excitation spectra were found to be the most informative; only the rank-ordering PROMETHEE method was able to classify the samples with single ingredients (CPA, CPC, CM) or those with binary mixtures (CPA/CPC, CPA/CM, CPC/CM). Interestingly, it was essential to use the geometrical analysis for interactive aid (GAIA) display for a full understanding of the classification results. However, these two methods, like the other chemometrics models, were unable to classify composite spectral matrices consisting of data from samples of single ingredients and binary mixtures; this suggested that the excitation spectra of the different samples were very similar. However, the method is useful for classification of single-ingredient samples and, separately, their binary mixtures; it may also be applied for similar classification work with other complex substances. PMID:22920634

  13. A Cell Derived Active Contour (CDAC) Method for Robust Tracking in Low Frame Rate, Low Contrast Phase Microscopy - an Example: The Human hNT Astrocyte

    PubMed Central

    Nejati Javaremi, Alireza; Unsworth, Charles P.; Graham, E. Scott

    2013-01-01

    The problem of automated segmenting and tracking of the outlines of cells in microscope images is the subject of active research. While great progress has been made on recognizing cells that are of high contrast and of predictable shape, many situations arise in practice where these properties do not exist and thus many interesting potential studies - such as the migration patterns of astrocytes to scratch wounds - have been relegated to being largely qualitative in nature. Here we analyse a select number of recent developments in this area, and offer an algorithm based on parametric active contours and formulated by taking into account cell movement dynamics. This Cell-Derived Active Contour (CDAC) method is compared with two state-of-the-art segmentation methods for phase-contrast microscopy. Specifically, we tackle a very difficult segmentation problem: human astrocytes that are very large, thin, and irregularly-shaped. We demonstrate quantitatively better results for CDAC as compared to similar segmentation methods, and we also demonstrate the reliable segmentation of qualitatively different data sets that were not possible using existing methods. We believe this new method will enable new and improved automatic cell migration and movement studies to be made. PMID:24358233

  14. The article critique as a problem-based teaching method for medical students early in their training: a French example using anatomy.

    PubMed

    Havet, Eric; Duparc, Fabrice; Peltier, Johan; Tobenas-Dujardin, Anne-Claire; Fréger, Pierre

    2012-01-01

    In France, "article critique" became a particular teaching method in the second part of the medical curriculum. It approaches a reading exercise of scientific medical papers similar to that of journal club. It could be compared to reviewing a paper as performed by reviewers of a scientific journal. We studied the relevancy of that teaching method for the youngest medical students. Our questions were about the understanding and the analyzing ability of a scientific paper while students have just learned basic medical sciences as anatomy. We have included 54 "article critique" written by voluntary students in second and third years of medical cursus. All of the IMRaD structure items (introduction, materials and methods, results and discussion) were analyzed using a qualitative scale for understanding as for analyzing ability. For understanding, 89-96% was good or fair and for the analyzing ability, 93-100% was good or fair. The anatomical papers were better understood than therapeutic or paraclinical studies, but without statistical difference, except for the introduction chapter. Results for analyzing ability were various according to the subject of the papers. This teaching method could be compared to a self-learning method, but also to a problem-based learning method. For the youngest students, the lack of medical knowledge aroused the curiosity. Their enthusiasm to learn new medical subjects remained full. The authors would insist on the requirement of rigorous lessons about evidence-based medicine and IMRaD structure and on a necessary companionship of the students by the teachers. PMID:22130493

  15. 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.

  16. Applying cloud point extraction technique for the extraction of oxazepam from human urine as a colour or fluorescent derivative prior to spectroscopic analysis methods.

    PubMed

    Tabrizi, Ahad Bavili; Harasi, Maryam

    2012-02-01

    Two new methods based on cloud point extraction (CPE) technique were developed and optimized for the extraction and preconcentration of oxazepam from human urine, as an azo or fluorescent derivative. The first method is a spectrophotometric one, which is based on the acid hydrolysis of the oxazepam to a benzophenone, diazotization of the benzophenone, and then the coupling with oxine to form an azo dye. The second method is a spectrofluorimetric one, which involves reduction of the target compound using Zn°/HCl at room temperature with the formation of a highly fluorescent derivative. The main factors affecting the chemical reactions and CPE were investigated and optimized systematically. Under optimum experimental conditions, the calibration graphs were linear in the range of 0.1 to 1.5 (0.05 to 2.0) µg/ml with correlation coefficients of 0.9989 (0.9985), for the CPE-spectrophotometric (CPE-spectrofluorimetric) method. The limit of detection was found to be 0.034 (0.018) µg/ml and the relative standard deviation was calculated to be 1.35 (2.52)%. Recoveries in the spiked samples ranged from 87 to 94%. Finally, the proposed methods were applied to the determination of oxazepam in human urine. PMID:21381221

  17. 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.

  18. Practical example for use of the supervised vicarious calibration (SVC) method on multisource hyperspectral imagery data - ValCalHyp airborne hyperspectral campaign under the EUFAR framework

    NASA Astrophysics Data System (ADS)

    Brook, A.; Ben Dor, E.

    2014-09-01

    A novel approach for radiometric calibration and atmospheric correction of airborne hyperspectral (HRS) data, termed supervised vicarious calibration (SVC) was proposed by Brook and Ben-Dor in 2010. The present study was aimed at validating this SVC approach by simultaneously using several different airborne HSR sensors that acquired HSR data over several selected sites at the same time. The general goal of this study was to apply a cross-calibration approach to examine the capability and stability of the SVC method and to examine its validity. This paper reports the result of the multi sensors campaign took place over Salon de Provenance, France on behalf of the ValCalHyp project took place in 2011. The SVC method enabled the rectification of the radiometric drift of each sensor and improves their performance significantly. The flight direction of the SVC targets was found to be a critical issue for such correction and recommendations have been set for future utilization of this novel method. The results of the SVC method were examined by comparing ground-truth spectra of several selected validation targets with the image spectra as well as by comparing the classified water quality images generated from all sensors over selected water bodies.

  19. 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.

  20. The limit of detection for explosives in spectroscopic differential reflectometry

    NASA Astrophysics Data System (ADS)

    Dubroca, Thierry; Vishwanathan, Karthik; Hummel, Rolf E.

    2011-05-01

    In the wake of recent terrorist attacks, such as the 2008 Mumbai hotel explosion or the December 25th 2009 "underwear bomber", our group has developed a technique (US patent #7368292) to apply differential reflection spectroscopy to detect traces of explosives. Briefly, light (200-500 nm) is shone on a surface such as a piece of luggage at an airport. Upon reflection, the light is collected with a spectrometer combined with a CCD camera. A computer processes the data and produces in turn a differential reflection spectrum involving two adjacent areas of the surface. This differential technique is highly sensitive and provides spectroscopic data of explosives. As an example, 2,4,6, trinitrotoluene (TNT) displays strong and distinct features in differential reflectograms near 420 nm. Similar, but distinctly different features are observed for other explosives. One of the most important criteria for explosive detection techniques is the limit of detection. This limit is defined as the amount of explosive material necessary to produce a signal to noise ratio of three. We present here, a method to evaluate the limit of detection of our technique. Finally, we present our sample preparation method and experimental set-up specifically developed to measure the limit of detection for our technology. This results in a limit ranging from 100 nano-grams to 50 micro-grams depending on the method and the set-up parameters used, such as the detector-sample distance.

  1. Modeling By Example

    E-print Network

    Mendel, Lucy (Lucy R.)

    2007-01-01

    Software developers use modeling to explore design alternatives before investing in the higher costs of building the full system. Unlike constructing specific examples, constructing general models is challenging and ...

  2. Near-infrared spectroscopic method for the identification of Fusarium head blight damage and prediction of deoxynivalenol in single wheat kernels

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Fusarium Head Blight (FHB), or scab, can result in significant crop yield losses and contaminated grain in wheat (Triticum aestivum L.). Growing less susceptible varieties is one of the most effective methods for managing FHB and for reducing deoxynivalenol (DON) levels in grain, but breeding progra...

  3. Improving survey methods in sero-epidemiological studies of injecting drug users: a case example of two cross sectional surveys in Serbia and Montenegro

    Microsoft Academic Search

    Ali Judd; Tim Rhodes; Lisa G Johnston; Lucy Platt; Violeta Andjelkovic; Danijela Simi?; Boban Mugosa; Milena Simi?; Sonja Žerjav; Ruth P Parry; John V Parry

    2009-01-01

    BACKGROUND: Little is known about the prevalence of HIV or HCV in injecting drug users (IDUs) in Serbia and Montenegro. We measured prevalence of antibodies to HIV (anti-HIV) and hepatitis C virus (anti-HCV), and risk factors for anti-HCV, in community-recruited IDUs in Belgrade and Podgorica, and determined the performance of a parallel rapid HIV testing algorithm. METHODS: Respondent driven sampling

  4. First application of the SINE (short interspersed repetitive element) method to infer phylogenetic relationships in reptiles: an example from the turtle superfamily Testudinoidea.

    PubMed

    Sasaki, Takeshi; Takahashi, Kazuhiko; Nikaido, Masato; Miura, Seiko; Yasukawa, Yuichirou; Okada, Norihiro

    2004-04-01

    Although turtles (order Testudines) constitute one of the major reptile groups, their phylogenetic relationships remain largely unresolved. Hence, we attempted to elucidate their phylogeny using the SINE (short interspersed repetitive element) method, in which the sharing of a SINE at orthologous loci is indicative of synapomorphy. First, a detailed characterization of the tortoise polIII/SINE was conducted using 10 species from eight families of hidden-necked turtles (suborder Cryptodira). Our analysis of 382 SINE sequences newly isolated in the present study revealed two subgroups, namely Cry I and Cry II, which were distinguishable according to diagnostic nucleotides in the 3' region. Furthermore, four (IA-ID) and five (IIA-IIE) different SINE types were identified within Cry I and Cry II subgroups, respectively, based on features of insertions/deletions located in the middle of the SINE sequences. The relative frequency of occurrence of the subgroups and the types of SINEs in this family were highly variable among different lineages of turtles, suggesting active differential retroposition in each lineage. Further application of the SINE method using the most retrotranspositionally active types, namely IB and IC, challenged the established phylogenetic relationships of Bataguridae and its related families. The data for 11 orthologous loci demonstrated a close relationship between Bataguridae and Testudinidae, as well as the presence of the three clades within Bataguridae. Although the SINE method has been used to infer the phylogenies of a number of vertebrate groups, it has never been applied to reptiles. The present study represents the first application of this method to a phylogenetic analysis of this class of vertebrates, and it provides detailed information on the SINE subgroups and types. This information may be applied to the phylogenetic resolution of relevant turtle lineages. PMID:15014157

  5. 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

  6. 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

  7. Using the informational Fisher-Shannon method to investigate the influence of long-term deformation processes on geoelectrical signals: An example from the Taiwan orogeny

    NASA Astrophysics Data System (ADS)

    Telesca, Luciano; Lovallo, Michele; Romano, Gerardo; Konstantinou, Konstantinos I.; Hsu, Han-Lun; Chen, Chien-chih

    2014-11-01

    The time dynamics of geoelectrical signals measured at three sites in Taiwan were investigated by using the Fisher-Shannon method in order to investigate the possible correlation between their properties with deformation processes. The three sites are located along an almost perpendicular direction to the orogenic collision zone where each site experiences different amounts of crustal deformation. Our findings point out to a clear discrimination of the three sites on the basis of the informational properties of the recorded geoelectrical signals. In particular a relationship is found between the differential strain intensity of the sites where the geoelectrical stations are located and the Fisher-Shannon quantities.

  8. 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.

  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. (Univ. of Alberta, Edmonton (Canada). Dept. of Geology); Frost, B.R. (Univ. of Wyoming, Laramie, WY (United States))

    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. [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)

    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. Informatics methods for laboratory evaluation of HPV ordering patterns with an example from a nationwide sample in the United States, 2003-2009

    PubMed Central

    Shirts, Brian H.; Jackson, Brian R.

    2010-01-01

    Background: Laboratory data is a rich source of information that can be used to estimate adherence to physician guidelines and motivate improvement in clinical practice. Human papillomavirus (HPV) testing is an important component of cervical cancer screening programs with established screening guidelines. The purpose of this study was to develop methods to estimate concordance with published guidelines for HPV testing in order to provide clinicians and payors specific feedback about overscreening. Methods: This retrospective analysis of laboratory test ordering patterns evaluated 454,532 HPV tests ordered from September 2003 to October 2009 from 110 facilities and performed at ARUP laboratories. We used laboratory data including patient demographics, ordering frequency, timestamps and results to examine the proportion of HPV tests ordered on women under 21 years, ordered on women between 21 and 29 years apparently before cytological examination, repeated less than 1 year after a positive HPV result in women over 30 years, and repeated less than 3 years after a negative HPV result in women over 30 years. Results: The absolute number and proportion of HPV tests performed on women under 21 years declined from 20% in 2005 to 5% in October 2009. The proportion of HPV tests performed women between 21 and 29 years also declined during this period. Approximately one-third of HPV tests performed on women between 21 and 29 years arrived for HPV testing before cervical screening had presumably been completed. The most common follow-up intervals for HPV testing on women over 30 years were 6 months following a positive HPV result and 12 months following a negative HPV result. Only 6% of repeat HPV testing in women over 30 years followed a negative HPV result by 3 years or more. Approximately one-fourth of HPV tests ordered the year ending October 2009 were unnecessary based on the American Society for Colposcopy and Cervical Pathology guideline. Conclusions: We demonstrate simple methods to evaluate appropriate utilization of HPV testing using laboratory data. Our data illustrates that some aspects of HPV test ordering have become more consistent with guidelines over time. However, a large portion of HPV testing in the United States is unnecessary. This highlights opportunities for optimization of a rational cancer prevention strategy to reduce unnecessary screening, colposcopy and biopsies. PMID:21189840

  12. 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

  13. 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.

  14. Early stage phase separation in pharmaceutical solid dispersion thin films under high humidity: improved spatial understanding using probe-based thermal and spectroscopic nanocharacterization methods.

    PubMed

    Qi, Sheng; Moffat, Jonathan G; Yang, Ziyi

    2013-03-01

    Phase separation in pharmaceutical solid dispersion thin films under high humidity is still poorly understood on the submicrometer scale. This study investigated the phase separation of a model solid dispersion thin film, felodipine-PVP K29/32, prepared by spin-coating and analyzed using probe-based methods including atomic force microscopy, nanothermal analysis, and photothermal infrared microspectroscopy. The combined use of these techniques revealed that the phase separation process occurring in the thin films under high humidity is different from that in dry conditions reported previously. The initial stage of phase separation is primarily initiated in the bulk of the films as amorphous drug domains. Drug migration toward the surface of the solid dispersion film was then observed to occur under exposure to increased humidity. PVP cannot prevent phase separation of felodipine under high humidity but can minimize the crystallization of amorphous felodipine domains in the solid dispersion thin films. This study demonstrates the unique abilities of these nanocharacterization methods for studying, in three dimensions, the phase separation of thin films for pharmaceutical applications. PMID:23320617

  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. Velocity Curve Analysis of Spectroscopic Binary Stars AI Phe, GM Dra, HD 93917 and V502 Oph by Nonlinear Regression

    Microsoft Academic Search

    K. Karami; R. Mohebi

    2007-01-01

    We introduce a new method to derive the orbital parameters of spectroscopic binary stars by nonlinear least squares of (o-c). Using the measured radial velocity data of the four double lined spectroscopic binary systems, AI Phe, GM Dra, HD 93917 and V502 Oph, we derived both the orbital and combined spectroscopic elements of these systems. Our numerical results are in

  17. Passive Spectroscopic Diagnostics for Magnetically-confined Fusion Plasmas

    SciTech Connect

    B.C. Stratton, M. Bitter, K.W. Hill, D.L. Hillis, and J.T. Hogan

    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.

  18. 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.

  19. 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., E-mail: satyajit@iitk.ac.in [Department of Physics, Indian Institute of Technology Kanpur, Kanpur, 208016 (India)

    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.

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

    NASA Astrophysics Data System (ADS)

    Banerjee, Amit; Banerjee, S. S.

    2014-05-01

    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-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.

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

    PubMed

    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. PMID:23786975

  2. 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.

  3. Improved gold chloride staining method for anatomical analysis of sensory nerve endings in the shoulder capsule and labrum as examples of loose and dense fibrous tissues.

    PubMed

    Witherspoon, J W; Smirnova, I V; McIff, T E

    2014-07-01

    Consistency in gold chloride staining is essential for anatomical analysis of sensory nerve endings. The gold chloride stain for this purpose has been modified by many investigators, but often yields inconsistent staining, which makes it difficult to differentiate structures and to determine nerve ending distribution in large tissue samples. We introduce additional steps and major changes to the modified Gairns' protocol. We controlled the temperature and mixing rate during tissue staining to achieve consistent staining and complete solution penetration. We subjected samples to sucrose dehydration to improve cutting efficiency. We then exposed samples to a solution containing lemon juice, formic acid and paraformaldehyde to produce optimal tissue transparency with minimal tissue deformity. We extended the time for gold chloride impregnation 1.5 fold. Gold chloride was reduced in the labrum using 25% formic acid in water for 18 h and in the capsule using 25% formic acid in citrate phosphate buffer for 2 h. Citrate binds gold nanoparticles, which minimizes aggregation in the tissue. We stored samples in fresh ultrapure water at 4° C to slow reduction and to maintain color contrast in the tissue. Tissue samples were embedded in Tissue Tek and sectioned at 80 and 100 ?m instead of using glycerin and teasing the tissue apart as in Gairns' modified gold chloride method. We attached sections directly to gelatin subbed slides after sectioning with a cryostat. The slides then were processed and coverslipped with Permount. Staining consistency was demonstrated throughout the tissue sections and neural structures were clearly identifiable. PMID:24476562

  4. Information for decision makers at hospital laboratory level: an example of a graphical method of representing costs and effects for a replacement automated technology in a haematology laboratory.

    PubMed

    Szczepura, A K; Stilwell, J A

    1988-01-01

    The costs and effects on patient management following the introduction of a fully automated blood count analyser have been evaluated for a hospital haematology laboratory in England, during 1985. In the case of the relatively high throughput observed in the laboratory studied, the automated technology was judged to be cheaper if considering laboratory-centred costs alone. But this was no longer necessarily the case once wider costs, including extra medical workload generated for hospital and community physicians, were included. Effects on patient management were measured for all types of patient, including hospital in-patients, out-patients and general practice patients. A graphical method allowing comparison of the costs and effects of the replacement automated system, termed a Technology MAP (Management Awareness Profile) is presented in the paper. MAPs provide a flexible information display which can be tailored to an individual laboratory's situation producing an overall picture of expected costs and effects on patient management following the introduction of a new technology--a full value-in-use assessment. The authors argue that there is a need for a central source of such value-in-use assessments, especially for new medium-priced diagnostic technologies which are likely to become widely spread in Britain. PMID:3128877

  5. 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.

  6. A practical method for estimating the orientation of eolian dune sands from deviated wells: An example from the Rotliegendes Group of the southern North Sea

    SciTech Connect

    Carter, D.C. (Western Atlas International, Middlesex (United Kingdom)); Steele, R.P. (BP Exploration, Glasgow (United Kingdom))

    1993-07-01

    The identification of different sedimentary structures in eolian dune deposits (particularly those resulting from grain flow) allows estimation of the depositional dip angles of some bedding planes. By combining this dip-angle estimation with the overall dip of the formation (derived from seismic data and well correlation) and the wellbore orientation of a deviated well, two possible bedding-plane azimuths for the grain-flow deposits can usually be defined. By choosing wells deviated in a suitable direction and by assuming that major dune slip faces have a 180 [degree] range in possible dip azimuth centered around the regional formative wind direction, the cores can be oriented when the regional formative wind direction is known. Detailed data on bedding dip may thus be extracted from conventional unoriented cores in suitably deviated wells. This method can be used in conjunction with or in the absence of other core-orientation techniques and has been applied successfully in parts of the Rotliegendes Group of the southern North Sea. However, it may also be applied to any cored eolian dune deposits where a single regional wind direction has previously been determined and the well has a suitable deviation direction.

  7. Evaluation of endogenous allergens for the safety evaluation of genetically engineered food crops: review of potential risks, test methods, examples and relevance.

    PubMed

    Goodman, Richard E; Panda, Rakhi; Ariyarathna, Harsha

    2013-09-01

    The safety of food produced from genetically engineered (GE) crops is assessed for potential risks of food allergy on the basis of an international consensus guideline outlined by the Codex Alimentarius Commission (2003). The assessment focuses on evaluation of the potential allergenicity of the newly expressed protein(s) as the primary potential risk using a process that markedly limits risks to allergic consumers. However, Codex also recommended evaluating a second concern, potential increases in endogenous allergens of commonly allergenic food crops that might occur due to insertion of the gene. Unfortunately, potential risks and natural variation of endogenous allergens in non-GE varieties are not understood, and risks from increases have not been demonstrated. Because regulatory approvals in some countries are delayed due to increasing demands for measuring endogenous allergens, we present a review of the potential risks of food allergy, risk management for food allergy, and test methods that may be used in these evaluations. We also present new data from our laboratory studies on the variation of the allergenic lipid transfer protein in non-GE maize hybrids as well as data from two studies of endogenous allergen comparisons for three GE soybean lines, their nearest genetic soy lines, and other commercial lines. We conclude that scientifically based limits of acceptable variation cannot been established without an understanding of natural variation in non-GE crops. Furthermore, the risks from increased allergen expression are minimal as the risk management strategy for food allergy is for allergic individuals to avoid consuming any food containing their allergenic source, regardless of the crop variety. PMID:23848840

  8. 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.

  9. Spectroscopic units in conjugated polymers: a quantum chemically founded concept?

    PubMed

    Beenken, Wichard J D; Pullerits, Tõnu

    2004-05-20

    In conjugated polymers the concept of spectroscopic units belonging to different spatial segments of the chain, which are responsible for the spectroscopic properties of the polymer, has been used to explain the spectral heterogeneity and the excitation migration by (Förster type) hopping transfer. In the present work we study the possible mechanism of segmentation of polythiophene into spectroscopic units by using quantum-chemical methods (ZINDO). We found that static geometric defects such as kinks or torsions do not result in a significant localization of the excited states to a certain segment. Hence, we propose that a dynamic localization of excitation due to the interaction between the nuclear and electronic degrees of freedom is responsible for the formation of the spectroscopic units. PMID:18950096

  10. The spectroscopic (FT-IR, FT-Raman), MESP, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,5-dimethyl napthalene by density functional method

    NASA Astrophysics Data System (ADS)

    Arivazhagan, M.; Subhasini, V. P.; Kavitha, R.; Senthilkumar, R.

    2014-10-01

    The Fourier-transform infrared and FT-Raman spectra of 1,5-Dimethyl Napthalene (15DMN) was recorded in the region 4000-400 cm-1 and 3500-50 cm-1 respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 6M2C were carried out by density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The values of the total dipole moment (?) and the first order hyperpolarizability (?) of the investigated compound were computed using B3LYP/6-311++G(d,p) calculations. The calculated results also show that 15DMN might have microscopic non-linear optical, MESP, NBO analysis with non-zero values. A detailed interpretation of infrared and Raman spectra of 15DMN is also reported. The calculated HOMO7-LUMO energy gap shows that charge transfer occur within the molecule. The molecular electrostatic potential map shows that the negative potential sites are on the electronegative atoms as well as the positive potential sites are around the hydrogen atoms.

  11. Chromatographic and spectroscopic methods of identification for the side-chain regioisomers of 3,4-methylenedioxyphenethylamines related to MDEA, MDMMA, and MBDB.

    PubMed

    Aalberg, Laura; DeRuiter, Jack; Noggle, F Taylor; Sippola, Erkki; Clark, C Randall

    2003-01-01

    Three regioisomeric 3,4-methylenedioxyphenethylamines having the same molecular weight and major mass spectral fragments of equivalent mass have been reported as components of clandestine drug samples in recent years. These drugs of abuse are 3,4-methylenedioxy-N-ethylamphetamine, 3,4-methylenedioxy-N,N-dimethylamphetamine, and N-methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine. These three compounds are a subset of a total of ten regioisomeric 3,4-methylenedioxyphenethylamines of molecular weight 207, yielding regioisomeric fragment ions of equivalent mass (m/z 72 and 135/136) in the electron impact mass spectrum. The specific identification of one of these compounds in a forensic drug sample depends upon the analyst's ability to eliminate the other regioisomers as possible interfering or coeluting substances. This paper reports the synthesis, mass spectral characterization, and chromatographic analysis of these ten unique regioisomers. The ten regioisomeric methylenedioxyphenethylamines are synthesized from commercially available precursor chemicals. The electron impact mass spectra of these regioisomers show some variation in the relative intensity of the major ions with only one or two minor ions that might be considered side-chain specific fragments. Thus, the ultimate identification of any one of these amines with the elimination of the other nine regioisomeric substances depends heavily upon chromatographic methods. Chromatographic separation of these ten uniquely regioisomeric amines is studied using gas chromatographic temperature program optimization. PMID:12841949

  12. 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

  13. Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.

    PubMed

    Parimala, K; Balachandran, V

    2011-10-15

    The Fourier transform infrared (FTIR) and FT Raman spectra of p-toluenesulfonyl isocyanate (p-tosyl isocyanate) have been measured. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges have been calculated by using ab initio HF and density functional theory calculation (B3LYP) with 6-311+G(d,p) basis set. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT Raman data. The thermodynamic functions of the title compound were also performed with the aid of HF/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels of theory. Simulated FTIR and FT Raman spectra for p-tosyl isocyanate showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The dipole moment (?), polarizability (?) and the hyperpolarizability (?) values of the investigated molecule have been computed using HF and B3LYP methods. PMID:21795105

  14. Elemental and structural analysis of silicon forms in herbal drugs using silicon-29 MAS NMR and WD-XRF spectroscopic methods.

    PubMed

    Pajchel, L; Nykiel, P; Kolodziejski, W

    2011-12-01

    The objective of this work was to study concentration of silicon and its structural forms present in herbal drugs. Equisetum arvense and Urtica dioica L. from teapot bags, dietary supplements (tablets and capsules) containing those herbs, dry extract obtained from a teapot bag of E. arvense, and samples of the latter herb harvested in wild habitat over four months were studied using wavelength dispersive X-ray spectroscopy (WD-XRF) and high-resolution solid-state (29)Si NMR. The highest concentration of Si, ca. 27mg/g, was found in the herbal material from the teapot bags containing E. arvense. The Si content in natural E. arvense (whole plants) increased from May to August by ca. 7mg/g, reaching value 26mg/g. Three different silicon forms were detected in the studied herbal samples: Si(OSi)4 (Q(4)), Si(OH)(OSi)3 (Q(3)) and Si(OH)2(OSi)2 (Q(2)). Those sites were populated in E. arvense in the following order: Q(4)?Q(3)>Q(2). A dramatic, ca. 50-fold decrease of the Si concentration during the infusion process was observed. The infusion process and the subsequent drying procedure augmented population of the Q(4) sites at the cost of the Q(2) sites. The WD-XRF and (29)Si NMR methods occurred useful and complementary in the study of herbal materials. PMID:21813258

  15. 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

  16. 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.

  17. Spectroscopic and electrical studies on Nd3+, Zr4+ ions doped nano-sized BaTiO3 ferroelectrics prepared by sol-gel method

    NASA Astrophysics Data System (ADS)

    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 Nd3+, Zr4+ 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 Nd3+-barium vacancy pairs. The FTIR studies suggested that the addition of Nd3+ ions in A-site of BaTiO3 (ABO3) perovskite create lattice distortion by forming A-site vacancies and Zr4+ 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.

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

    PubMed

    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 4000-400cm(-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

  19. Synthesis of a novel hydrazone derivative and biophysical studies of its interactions with bovine serum albumin by spectroscopic, electrochemical, and molecular docking methods.

    PubMed

    Tian, Fang-Fang; Jiang, Feng-Lei; Han, Xiao-Le; Xiang, Chen; Ge, Yu-Shu; Li, Jia-Han; Zhang, Yue; Li, Ran; Ding, Xin-Liang; Liu, Yi

    2010-11-25

    Hydrazone derivatives possess potential antitumor activities based on modulation of the iron metabolism in cancer cell. A novel hydrazone, N'-(2,4-dimethoxybenzylidene)-2-hydroxybenzohydrazide (DBH), has been synthesized and characterized, which is an analogue of 311 possessing potent anticancer activity. The interactions between DBH and bovine serum albumin (BSA) have been investigated systematically by fluorescence, molecular docking, circular dichroism (CD), UV-vis absorption, and electrochemical impedance spectroscopy (EIS) methods under physiological conditions. The fluorescence quenching observed is attributed to the formation of a complex between BSA and DBH, and the reverse temperature effect of the fluorescence quenching has been found and discussed. The primary binding pattern is determined by hydrophobic interaction occurring in Sudlow's site I of BSA. DBH could slightly change the secondary structure and induce unfolding of the polypeptides of protein. An average binding distance of ~4.0 nm has been determined on the basis of the Förster resonance energy theory (FRET). The effects of iron on the system of DBH-BSA have also been investigated. It is found that iron could compete against BSA to bind DBH. All of these results are supported by a docking study using a BSA crystal model. It is shown that DBH can efficiently bind with BSA and be transported to the focuses needed. Subsequent antitumor test and detailed anticancer mechanism are undergoing in our lab. PMID:21038894

  20. 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

  1. A Unifying Probability Example.

    ERIC Educational Resources Information Center

    Maruszewski, Richard F., Jr.

    2002-01-01

    Presents an example from probability and statistics that ties together several topics including the mean and variance of a discrete random variable, the binomial distribution and its particular mean and variance, the sum of independent random variables, the mean and variance of the sum, and the central limit theorem. Uses Excel to illustrate these…

  2. Mono-N-acyl-2,6-diaminopimelic acid derivatives: analysis by electromigration and spectroscopic methods and examination of enzyme inhibitory activity.

    PubMed

    Hlavá?ek, Jan; Vítovcová, Miloslava; Sázelová, Petra; Pícha, Jan; Van?k, Václav; Bud?šínský, Miloš; Jirá?ek, Ji?í; Gillner, Danuta M; Holz, Richard C; Mikšík, Ivan; Kaši?ka, Václav

    2014-12-15

    Thirteen mono-N-acyl derivatives of 2,6-diaminopimelic acid (DAP)-new potential inhibitors of the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE; EC 3.5.1.18)-were analyzed and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies and two capillary electromigration methods: capillary zone electrophoresis (CZE) and micellar electrokinetic chromatography (MEKC). Structural features of DAP derivatives were characterized by IR and NMR spectroscopies, whereas CZE and MEKC were applied to evaluate their purity and to investigate their electromigration properties. Effective electrophoretic mobilities of these compounds were determined by CZE in acidic and alkaline background electrolytes (BGEs) and by MEKC in acidic and alkaline BGEs containing a pseudostationary phase of anionic detergent sodium dodecyl sulfate (SDS) or cationic detergent cetyltrimethylammonium bromide (CTAB). The best separation of DAP derivatives, including diastereomers of some of them, was achieved by MEKC in an acidic BGE (500 mM acetic acid [pH 2.54] and 60mM SDS). All DAP derivatives were examined for their ability to inhibit catalytic activity of DapE from Haemophilus influenzae (HiDapE) and ArgE from Escherichia coli (EcArgE). None of these DAP derivatives worked as an effective inhibitor of HiDapE, but one derivative-N-fumaryl, Me-ester-DAP-was found to be a moderate inhibitor of EcArgE, thereby providing a promising lead structure for further studies on ArgE inhibitors. PMID:25205653

  3. Spectroscopic Parameters of Lumbar Intervertebral Disc Material

    NASA Astrophysics Data System (ADS)

    Terbetas, G.; Kozlovskaja, A.; Varanius, D.; Graziene, V.; Vaitkus, J.; Vaitkuviene, A.

    2009-06-01

    There are numerous methods of investigating intervertebral disc. Visualization methods are widely used in clinical practice. Histological, imunohistochemical and biochemical methods are more used in scientific research. We propose that a new spectroscopic investigation would be useful in determining intervertebral disc material, especially when no histological specimens are available. Purpose: to determine spectroscopic parameters of intervertebral disc material; to determine emission spectra common for all intervertebral discs; to create a background for further spectroscopic investigation where no histological specimen will be available. Material and Methods: 20 patients, 68 frozen sections of 20 ?m thickness from operatively removed intervertebral disc hernia were excited by Nd:YAG microlaser STA-01-TH third harmonic 355 nm light throw 0, 1 mm fiber. Spectrophotometer OceanOptics USB2000 was used for spectra collection. Mathematical analysis of spectra was performed by ORIGIN multiple Gaussian peaks analysis. Results: In each specimen of disc hernia were found distinct maximal spectral peaks of 4 types supporting the histological evaluation of mixture content of the hernia. Fluorescence in the spectral regions 370-700 nm was detected in the disc hernias. The main spectral component was at 494 nm and the contribution of the components with the peak wavelength values at 388 nm, 412 nm and 435±5 nm were varying in the different groups of samples. In comparison to average spectrum of all cases, there are 4 groups of different spectral signatures in the region 400-500 nm in the patient groups, supporting a clinical data on different clinical features of the patients. Discussion and Conclusion: besides the classical open discectomy, new minimally invasive techniques of treating intervertebral disc emerge (PLDD). Intervertebral disc in these techniques is assessed by needle, no histological specimen is taken. Spectroscopic investigation via fiber optics through the needle can give additional information of needle position, assuring the needle tip is directed into intervertebral disc material. Spectroscopic analysis of intervertebral disc removed during open surgery, creates background for further investigation on intervertebral disc degeneration spectral classification.

  4. 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

  5. Spectroscopic analyses of symbiotic stars.

    NASA Astrophysics Data System (ADS)

    Tamura, S.

    Spectroscopic analyses on the symbiotic star HBV 475 are presented. The most conspicuous features are changes of H? profiles and a He I 5016 line split into double components. A qualitatively possible model is mentioned.

  6. 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).

  7. Machiavelli, for Example

    Microsoft Academic Search

    Ermanno Bencivenga

    \\u000a A common complaint about Machiavelli as a political scientist is that he proceeds too much by the use of examples and not\\u000a enough by way of argument. Commentators sympathetic to Machiavelli most often accept the substance of this criticism, and\\u000a then the best they can do is appeal to some rhetorical purpose his language is trying to serve. Thus, in

  8. NMR spectroscopic studies of "titanocene"

    E-print Network

    Birkelbach, Donald Floyd

    1971-01-01

    NMR SPECTROSCOPIC STUDIES OF "TITANOCENE" A Thea is by DONALD FLOYD BIRKELBACH Submitted to the Graduate College of Texas ASM University in partial fulfillment of the requirement for the degree of MASTER OF SCIENCE May 1971 Ma)or Sub...)cot: Chemistry NMR SPECTROSCOPIC STUDIES OF "TITANOCENE" A Thesis by DONALD FLOYD BIRKELBACH Approved as to style and content by: (C ai"iman of Committee) (Head of Department) (Member) (Member) (Member) (Memb er) (Member) May 1971 ABSTRACT NMR...

  9. 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.

  10. Spectroscopic studies of copper enzymes

    SciTech Connect

    Dooley, D.M.; Moog, R.; Zumft, W.; Koenig, S.H.; Scott, R.A.; Cote, C.E.; McGuirl, M.

    1986-05-01

    Several spectroscopic methods, including absorption, circular dichroism (CD), magnetic CD (MCD), X-ray absorption, resonance Raman, EPR, NMR, and quasi-elastic light-scattering spectroscopy, have been used to probe the structures of copper-containing amine oxidases, nitrite reductase, and nitrous oxide reductase. The basic goals are to determine the copper site structure, electronic properties, and to generate structure-reactivity correlations. Collectively, the results on the amine oxidases permit a detailed model for the Cu(II) sites in these enzymes to be constructed that, in turn, rationalizes the ligand-binding chemistry. Resonance Raman spectra of the phenylhydrazine and 2,4-dinitrophenyl-hydrazine derivatives of bovine plasma amine oxidase and models for its organic cofactor, e.g. pyridoxal, methoxatin, are most consistent with methoxatin being the intrinsic cofactor. The structure of the Cu(I) forms of the amine oxidases have been investigated by X-ray absorption spectroscopy (XAS); the copper coordination geometry is significantly different in the oxidized and reduced forms. Some anomalous properties of the amine oxidases in solution are explicable in terms of their reversible aggregation, which the authors have characterized via light scattering. Nitrite and nitrous oxide reductases display several novel spectral properties. The data suggest that new types of copper sites are present.

  11. Experimental Mathematics: Examples, Methods and Implications

    E-print Network

    Borwein, Jonathan

    in mathematics just the same as in physics. Kurt G¨odel2 1 Introduction Recent years have seen the flowering. Borel, Lecons sur la theorie des fonctions, 1928. 2 Kurt G¨odel, Collected Works, Vol. III, 1951. 1 #12

  12. Spectroscopic data of methane for astrophysics

    NASA Astrophysics Data System (ADS)

    Warmbier, Robert; Schneider, Ralf; Sharma, Amit R.; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Hauschildt, Peter H.

    2009-11-01

    Adequate spectroscopic information of small to medium size molecules is a vital part for the understanding of processes in plasma physics and astrophysics. The demands for this information vary in terms of resolution/accuracy, completeness and consistence, depending on the task. While for many molecules experimental and/or theoretical data is available, these do not always fit the prerequisites. We showed for the example of methane (Warmbieret al. A&A 495, 655-661 (2009)) that we can calculate complete and consistent datasets of rovibrational transitions for a large temperature range with a sufficient accuracy for applications like atmospheric radiation transport. We are going to present an improved potential energy surface. The higher accuracy of the rovibrational energies levels allows line-by-line comparisons with experimental data. We will use an improved version of the quantum chemistry code MULTIMODE (publication pending;S. Carter, A. R. Sharma, P. Rosmus, and J.M. Bowman) to test the adiabatic dipole transition moments used before against the full rotational ones. This will offer a generic approach to calculate spectroscopic information of polyatomic molecules fitting a wide range of requirements.

  13. Homogeneous spectroscopic parameters for bright planet host stars from the northern hemisphere . The impact on stellar and planetary mass

    NASA Astrophysics Data System (ADS)

    Sousa, S. G.; Santos, N. C.; Mortier, A.; Tsantaki, M.; Adibekyan, V.; Delgado Mena, E.; Israelian, G.; Rojas-Ayala, B.; Neves, V.

    2015-04-01

    Aims: In this work we derive new precise and homogeneous parameters for 37 stars with planets. For this purpose, we analyze high resolution spectra obtained by the NARVAL spectrograph for a sample composed of bright planet host stars in the northern hemisphere. The new parameters are included in the SWEET-Cat online catalogue. Methods: To ensure that the catalogue is homogeneous, we use our standard spectroscopic analysis procedure, ARES+MOOG, to derive effective temperatures, surface gravities, and metallicities. These spectroscopic stellar parameters are then used as input to compute the stellar mass and radius, which are fundamental for the derivation of the planetary mass and radius. Results: We show that the spectroscopic parameters, masses, and radii are generally in good agreement with the values available in online databases of exoplanets. There are some exceptions, especially for the evolved stars. These are analyzed in detail focusing on the effect of the stellar mass on the derived planetary mass. Conclusions: We conclude that the stellar mass estimations for giant stars should be managed with extreme caution when using them to compute the planetary masses. We report examples within this sample where the differences in planetary mass can be as high as 100% in the most extreme cases. Based on observations obtained at the Telescope Bernard Lyot (USR5026) operated by the Observatoire Midi-Pyrénées and the Institut National des Science de l'Univers of the Centre National de la Recherche Scientifique of France (Run ID L131N11 - OPTICON_2013A_027).

  14. [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

  15. 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.

  16. 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

  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 Central

    Ramirez, Jose Manuel; Vest, Philippe; Chianea, Denis; Renard, Christophe

    2014-01-01

    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 measurement of an atomic wave function

    NASA Astrophysics Data System (ADS)

    Kapale, Kishore T.; Qamar, Shahid; Zubairy, M. Suhail

    2003-02-01

    We present a simple spectroscopic method based on Autler-Townes spectroscopy to determine the center-of-mass atomic wave function. The detection of spontaneously emitted photons from a three-level atom, in which two upper levels are driven by a classical standing light, yields information about the position and momentum distribution of the atom [A. M. Herkommer, W. P. Schleich, and M. S. Zubairy, J. Mod. Opt. 44, 2507 (1997)]. In this paper, we show that both the amplitude and phase information of the center-of-mass atomic wave function can be obtained from these distributions after a series of conditional measurements on the atom and the emitted photon.

  19. 2-Chloroethylisocyanate. Thermal decomposition and spectroscopic properties.

    PubMed

    Martínez Córdoba, Gustavo A; Ramos, Luis A; Ulic, Sonia E; Jios, Jorge L; DellaVédova, Carlos O; Pepino, Julieta; Burgos Paci, Maxi A; Argüello, Gustavo A; Ge, Maofa; Beckers, Helmut; Willner, Helge

    2011-08-11

    2-Chloroethylisocyanate has been studied in a thorough way. NMR, Raman, FTIR, and Ar-matrix vibrational spectra of the molecule are presented and discussed with the complement of ab initio and DFT methods. The spectroscopic results reveal the existence of anti and gauche conformers that are equally populated in the gas phase. Thermal decomposition between 393 and 648 K shows two different pathways depending on the temperature, which can be interpreted in terms of simple second- and first-order mechanisms, respectively. Quantum mechanical calculations reproduce the experimental results. PMID:21718037

  20. 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.

  1. Examples of Ontology

    NASA Astrophysics Data System (ADS)

    Gaševic, Dragan; Djuric, Dragan; Devedžic, Vladan

    In the previous chapters we introduced the basic concepts of MOF-based languages for developing ontologies, such as the Ontology Definition Metamodel (ODM) and the Ontology UML Profile (OUP). We also discussed mappings between those languages and the OWL language. The purpose of this chapter is to illustrate the use of MOF-based languages for developing real-world ontologies. Here we discuss two different ontologies that we developed in different domains. The first example is a Petri net ontology that formalizes the representation of Petri nets, a well-known tool for modeling, simulation, and analysis of systems and processes. This Petri net ontology overcomes the syntactic constraints of the present XMLbased standard for sharing Petri net models, namely Petri Net Markup Language.

  2. Spectroscopic Studies of Colloidal Solutions of Nanocrystalline Ru(bpy)3 2+-Zeolite Y

    E-print Network

    Dutta, Prabir K.

    Spectroscopic Studies of Colloidal Solutions of Nanocrystalline Ru(bpy)3 2+-Zeolite Y Norma B of Ru(bpy)3 2+-zeolite Y has made it possible to use conventional optical transmission spectroscopic methods to examine the entrapped Ru(bpy)3 2+ species within the zeolite. To prepare the suspensions

  3. Spectroscopic assessment of Australian cotton waxes.

    PubMed

    Church, Jeffrey S; Woodhead, Andrea L

    2006-11-01

    An investigation into the spectroscopic analysis of cotton waxes on Australian cottons was undertaken. The chemical composition of cotton wax is complex and contains a number of lipid classes. Infrared transmission spectroscopy coupled with principal component analysis was found to be capable of discriminating between solvent-extracted cotton waxes with differences in their alkyl functionality. Based on high-performance thin-layer chromatography (HPTLC) results, these differences were associated with an increase in levels of the alkane wax component. On the basis of these results, a photo-acoustic spectroscopic method was developed that could be used to distinguish raw cottons on the basis of these differences. This method was utilized to screen cottons from the Cotton Seed Distributors 2001 seed trial. A preliminary assessment of the scouring and dyeing properties of the various cottons, identified using the photo-acoustic method, was carried out. The results tended to confirm that cottons with increased alkyl functionality, most likely associated with alkane wax, were more difficult to remove and residual wax on the fiber acted as a barrier to dyestuff penetration, thus lowering color yield. PMID:17132453

  4. 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.

  5. 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

  6. 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.

  7. A DVD Spectroscope: A Simple, High-Resolution Classroom Spectroscope

    ERIC Educational Resources Information Center

    Wakabayashi, Fumitaka; Hamada, Kiyohito

    2006-01-01

    Digital versatile disks (DVDs) have successfully made up an inexpensive but high-resolution spectroscope suitable for classroom experiments that can easily be made with common material and gives clear and fine spectra of various light sources and colored material. The observed spectra can be photographed with a digital camera, and such images can…

  8. Velocity Curve Analysis of Spectroscopic Binary Stars AI Phe, GM Dra, HD 93917 and V502 Oph by Nonlinear Regression

    NASA Astrophysics Data System (ADS)

    Karami, K.; Mohebi, R.

    2007-08-01

    We introduce a new method to derive the orbital parameters of spectroscopic binary stars by nonlinear least squares of (o-c). Using the measured radial velocity data of the four double lined spectroscopic binary systems, AI Phe, GM Dra, HD 93917 and V502 Oph, we derived both the orbital and combined spectroscopic elements of these systems. Our numerical results are in good agreement with the those obtained using the method of Lehmann-Filhé.

  9. Spectroscopic distances to late-type stars

    NASA Astrophysics Data System (ADS)

    Bergemann, Maria; Serenelli, Aldo; Ruchti, Gregory

    2013-02-01

    A common approach to determining distances to stars without astrometric information is to compare stellar evolution models with parameters obtained from spectroscopic techniques. This method is routinely applied in the context of large-scale stellar surveys out to distances of several kpc. However, systematic errors may arise because of inaccurate spectroscopic parameters. We explore the effects of non-local thermodynamic equilibrium (NLTE) on the determination of surface gravities and metallicities for a large sample of metal-poor stars within approximately 10 kpc of the Sun. Using the improved T eff scale, we then show that stellar parameters estimated based on the widely used method of 1D LTE excitation-ionization balance of Fe results in distances which are systematically in error. For metal-poor giants, [Fe/H] ~ -2 dex, the distances can be overestimated by up to 70%. We compare the results with those from the Radial Velocity Experiment Survey catalogue (rave) for the stars in common, and find similar offsets.

  10. Learning by Example.

    ERIC Educational Resources Information Center

    Butts, Thomas

    1982-01-01

    A dialog shows how student-teacher interaction on problems can help students learn. Fifty sample problems are provided as starting points for class discussions from grade three through college. Six purposes such problems can serve are identified. A method of classroom presentation, the mathematical scavenger hunt, is discussed. (MP)

  11. Hard examples for resolution

    Microsoft Academic Search

    Alasdair Urquhart

    1987-01-01

    Exponential lower bounds are proved for the length-of-resolution refutations of sets of disjunctions constructed from expander graphs, using the method of Tseitin. Since these sets of clauses encode biconditionals, they have short (polynomial-length) refutations in a standard axiomatic formulation of propositional calculus.

  12. 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 ...

  13. Purification of imidazolium ionic liquids for spectroscopic applications

    Microsoft Academic Search

    Peter Nockemann; Koen Binnemans; Kris Driesen

    2005-01-01

    Ionic liquids are often contaminated by colored impurities. These impurities can be problematic for spectroscopic studies or for monitoring organic reactions by UV\\/Vis spectroscopy. The effect of different purification methods on the optical quality of colored ionic liquids was studied and compared. Yellowish ionic liquids can partially be decolorized by treatment with active charcoal or by recrystallization. Our experiments show

  14. Spectroscopic studies of cathode materials for lithium-ion batteries

    Microsoft Academic Search

    Dana Alexa Totir

    2000-01-01

    Structural changes that occur during electrochemical cycling of lithium-ion battery cathode materials have been investigated using in situ spectroscopic techniques. A new method was developed for the preparation of carbon and binder free cathodes utilizing powder materials of interest for commercial batteries. The extraordinary quality of the cyclic voltammetric curves recorded for this type of electrodes during the in situ

  15. Review of Spectroscopic Data for Measurements of Stratospheric Species

    NASA Technical Reports Server (NTRS)

    Goldman, A. (editor); Hoell, J. M., Jr. (editor)

    1980-01-01

    Results and recommendations from a two day workshop are discussed. A review of the current status of experimental and theoretical spectroscopic data on molecules of stratospheric interest is given along with recommendations for additional research. Methods for disseminating new and existing data are also discussed.

  16. Build an Overhead Projector Spectroscope

    NSDL National Science Digital Library

    David A. Katz

    2002-01-01

    This activity guide includes instructions for building a spectroscope using a standard classroom overhead projector. Learners can participate in the construction of the device or simply use it to explore light and the color spectrum. Learners can experiment with colored acetate film filters and bottles of colored solutions to see how they absorb and transmit light.

  17. Spectroscope: Fingerprinting the Luminous Suspects

    NSDL National Science Digital Library

    This is an activity about spectroscopy. Learners will build a spectroscope with a scale for measuring wavelength and use it to observe various light sources. They will identify spectral lines in more than one light source and analyze the collected data. This activity requires diffraction grating material, several light sources, and gas emission lamps and power sources.

  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. 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

  20. 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

  1. Utility of magnetic resonance spectroscopic imaging for human epilepsy.

    PubMed

    Pan, Jullie W; Kuzniecky, Ruben I

    2015-04-01

    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

  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. Fourier transform infrared spectroscopic study of truffles

    NASA Astrophysics Data System (ADS)

    Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong

    2006-01-01

    Truffles are rare wild growing edible mushrooms belonging to Ascomycetes. In this paper, Fourier transform infrared (FTIR) spectroscopy was used to obtain vibrational spectra of truffles. The results show that the mushrooms exhibit characteristic spectra. The two strongest absorption bands appear at about 1077cm -1 and 1040 cm -1, which were described as C-O stretching in carbohydrate. The vibrational spectra indicate that the main compositions of the truffles are polysaccharide and protein. According to the characteristics bands and absorption ratios of spectra, different species of truffles can be discriminated. It is also found the great changes between moldy and healthy truffles, which the major differences are observed in the bands of protein. In addition, FTIR spectral differences are observed between the same species of truffles from different producing areas. It is showed that the FTIR spectroscopic method is valuable tool for rapid and nondestructive analysis of truffles prior to any extraction method used.

  4. UV-fluorescence spectroscopic technique in the diagnosis of breast, ovarian, uterus, and cervix cancer

    NASA Astrophysics Data System (ADS)

    Das, Bidyut B.; Glassman, Wenling S.; Alfano, Robert R.; Cleary, Joseph; Prudente, R.; Celmer, Edward J.; Lubicz, Stephanie

    1991-06-01

    Malignant breast tumors can be separated from benign and normal tissues using uv-fluorescence spectroscopic technique. Using the same method one can also distinguish cancerous tissues from noncancerous ones in case of cervix, uterus and ovary.

  5. Selecting representative examples and attributes by a genetic algorithm

    Microsoft Academic Search

    Antonin Rozsypal; Miroslav Kubat

    2003-01-01

    A nearest-neighbor classifler compares an unclassifled object to a set of pre- classifled examples and assigns to it the class of the most similar of them (the object's nearest neighbor). In some applications, many pre-classifled examples are available and comparing the object to each of them is expensive. This mo- tivates studies of methods to remove redundant and noisy examples.

  6. 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.

  7. Mid-infrared spectroscopic investigation

    NASA Technical Reports Server (NTRS)

    Salisbury, John W.; Vergo, Norma; Walter, Louis

    1987-01-01

    Mid-infrared spectroscopic research efforts are discussed. The development of a new instrumentation to permit advanced measurements in the mid-infrared region of the spectrum, the development of a special library of well-characterized mineral and rock specimens for interpretation of remote sensing data, and cooperative measurements of the spectral signatures of analogues of materials that may be present on the surfaces of asteroids, planets or their Moons are discussed.

  8. Spectroscopic activities of symbiotic stars.

    NASA Astrophysics Data System (ADS)

    Tamura, S.

    By a recognition that certain symbiotic stars show transient phenomena in their evolution and are on ways to young planetary nebulae from their progenitors, an attempt to get proofs for such idea is discussed. As a spectroscopic case study, the author chooses V1016 Cyg, HBV 475 (=V1329 Cyg), HM Sge to investigate in various frequencies. Typical compact planetary nebula, IC 4997 is another target as a standard in comparison with them.

  9. Learning in Astronomy Example I: Solar Features Example II: Stellar Evolution Example III: Calibration Statistical Learning Challenges

    E-print Network

    van Dyk, David

    Learning in Astronomy Example I: Solar Features Example II: Stellar Evolution Example III Example I: Solar Features Example II: Stellar Evolution Example III: Calibration Outline 1 Statistical Example II: Stellar Evolution Example III: Calibration Massive Data Sets and Data Streams Dramatic

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

    E-print Network

    Sinskey, Anthony J.

    and permits quantitative description of the growth of oil palm cultures. Even so, there remain unmet needs plants of superior productivity and improved yield (Jones, 1974; 1983; Rohani et al., 2003). The oil palm plant growth regulators (Mutert and Fairhurst, 1999). After propagation, the callus is manually

  11. Infrared spectroscopic diagnostics for Active Galactic Nuclei

    NASA Astrophysics Data System (ADS)

    Spinoglio, L.

    Infrared spectroscopy in the mid- and far-infrared provides powerful diagnostics for studying the emission regions in active galaxies. The large variety of ionic fine structure lines can probe gas conditions in a variety of physical conditions, from highly ionized gas excited by photons originated by black hole accretion to gas photoionized by young stellar systems. The critical density and the ionization potential of these transitions allow to fully cover the density-ionization parameter space. Some examples of line ratios diagrams using both mid-infrared and far-infrared ionic fine structure lines are presented. The upcoming space observatory Herschel will be able to observe the far-infrared spectra of large samples of local active galaxies. Based on the observed near-to-far infrared emission line spectrum of the template galaxy NGC 1068, are presented the predictions for the line fluxes expected for galaxies at high redshift. To observe spectroscopically large samples of distant galaxies, we will have to wait for the future space missions, like SPICA and, ultimately, FIRI.

  12. Learning Translation Templates from Examples

    Microsoft Academic Search

    Halil Altay Güvenir; Ilyas Cicekli

    1998-01-01

    This paper proposes a mechanism for learning lexical level correspondences between two languages from a set of translated sentence pairs. The proposed mechanism is based on an analogical reasoning between two translation examples. Given two translation examples, the similar parts of the sentences in the source language must correspond the similar parts of the sentences in the target language. Similarly,

  13. Constructing Programs from Example Computations

    Microsoft Academic Search

    Alan W. Biermann; Ramachandran Krishnaswamy

    1976-01-01

    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 using a light pen or other graphic input device, and the system stores a detailed history of all of the steps executed in the process. Then

  14. Introduction 1 A Motivating Example

    E-print Network

    Robbiano, Lorenzo

    . For example, the typical model based on environment and store formalizes the ef­ fect of a command as a function which, for a given environment, returns a store transformation? ? x:=y+1 Introduction 1 A Motivating Example locations imperative languages store commands Stores

  15. Examples

    NSDL National Science Digital Library

    There are lots of ways to use cooperative learning in your classroom. These links will take you to other areas of the Starting Point site with resources that can be adapted using the techniques of cooperative ...

  16. 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. [Texas A and M Univ., Cyclotron Inst., TX (United States); Mukhamedzhanov, A. M. [Texas A and M Univ., Cyclotron Inst., TX (United States); Trache, L. [Texas A and M Univ., Cyclotron Inst., TX (United States); Tribble, R. E. [Texas A and M Univ., Cyclotron Inst., TX (United States); Banu, A. [Texas A and M Univ., Cyclotron Inst., TX (United States); Eremenko, V. [Texas A and M Univ., Cyclotron Inst., TX (United States); Goldberg, V. Z. [Texas A and M Univ., Cyclotron Inst., TX (United States); Lui, Y. W. [Texas A and M Univ., Cyclotron Inst., TX (United States); McCleskey, E. [Texas A and M Univ., Cyclotron Inst., TX (United States); Roeder, B. T. [Texas A and M Univ., Cyclotron Inst., TX (United States); Spiridon, A. [Texas A and M Univ., Cyclotron Inst., TX (United States); Carstoiu, F. [National Inst. for Physics and Nuclear Engineering, Bucharest-Magurele (Romania); Burjan, V. [Nuclear Physics Inst., Czech Academy of Sciences, Prague (Czech Republic); Hons, Z. [Nuclear Physics Inst., Czech Academy of Sciences, Prague (Czech Republic); Thompson, I. J. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

    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.

  17. Spectroscopic signature for ferroelectric ice

    NASA Astrophysics Data System (ADS)

    Wójcik, Marek J.; G?ug, Maciej; Boczar, Marek; Boda, ?ukasz

    2014-09-01

    Various forms of ice exist within our galaxy. Particularly intriguing type of ice - ‘ferroelectric ice' was discovered experimentally and is stable in temperatures below 72 K. This form of ice can generate enormous electric fields and can play an important role in planetary formation. In this letter we present Car-Parrinello simulation of infrared spectra of ferroelectric ice and compare them with spectra of hexagonal ice. Librational region of the spectra can be treated as spectroscopic signature of ice XI and can be of help to identify ferroelectric ice in the Universe.

  18. 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.

  19. In vivo analysis of burns in a mouse model using spectroscopic optical coherence tomography.

    PubMed

    Maher, Jason R; Jaedicke, Volker; Medina, Manuel; Levinson, Howard; Selim, Maria Angelica; Brown, William J; Wax, Adam

    2014-10-01

    Spectroscopic analysis of biological tissues can provide insight into changes in structure and function due to disease or injury. Depth-resolved spectroscopic measurements can be implemented for tissue imaging using optical coherence tomography (OCT). Here, spectroscopic OCT is applied to in vivo measurement of burn injury in a mouse model. Data processing and analysis methods are compared for their accuracy. Overall accuracy in classifying burned tissue was found to be as high as 91%, producing an area under the curve of a receiver operating characteristic curve of 0.97. The origins of the spectral changes are identified by correlation with histopathology. PMID:25360936

  20. In vivo analysis of burns in a mouse model using spectroscopic optical coherence tomography

    PubMed Central

    Maher, Jason R.; Jaedicke, Volker; Medina, Manuel; Levinson, Howard; Selim, Maria Angelica; Brown, William J.; Wax, Adam

    2015-01-01

    Spectroscopic analysis of biological tissues can provide insight into changes in structure and function due to disease or injury. Depth resolved spectroscopic measurements can be implemented for tissue imaging using optical coherence tomography (OCT). Here spectroscopic OCT is applied to in vivo measurement of burn injury in a mouse model. Data processing and analysis methods are compared for their accuracy. Overall accuracy in classifying burned tissue was found to be as high as 91%, producing an area under the curve of a receiver operator characteristic curve of 0.97. The origins of the spectral changes are identified by correlation with histopathology. PMID:25360936

  1. THE SPECTROSCOPIC DIVERSITY OF TYPE Ia SUPERNOVAE

    SciTech Connect

    Blondin, S. [Centre de Physique des Particules de Marseille, Aix-Marseille Universite, CNRS/IN2P3, 163 avenue de Luminy, 13288 Marseille Cedex 9 (France); Matheson, T. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Kirshner, R. P.; Mandel, K. S.; Challis, P. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Berlind, P.; Calkins, M. [F. L. Whipple Observatory, 670 Mt. Hopkins Road, P.O. Box 97, Amado, AZ 85645 (United States); Garnavich, P. M. [Department of Physics, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46556 (United States); Jha, S. W. [Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, NJ 08854 (United States); Modjaz, M. [Center for Cosmology and Particle Physics, New York University, 4 Washington Place, New York, NY 10003 (United States); Riess, A. G. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Schmidt, B. P., E-mail: blondin@cppm.in2p3.fr [Research School of Astronomy and Astrophysics, The Australian National University, Mount Stromlo and Siding Spring Observatories, Via Cotter Road, Weston Creek, PO 2611 (Australia)

    2012-05-15

    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 {lambda}6355 line, we propose improved methods for measuring velocity gradients, revealing a larger range than previously suspected, from {approx}0 to {approx}400 km s{sup -1} day{sup -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 {lambda}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 {approx}4700 A and {Delta}m{sub 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.

  2. 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.

  3. Spectral analysis with incomplete time series: an example from seismology

    Microsoft Academic Search

    Stefan Baisch; Götz H. R. Bokelmann

    1999-01-01

    A method for spectral analysis of nonequidistantly spaced time series is presented: the CLEAN algorithm performs an iterative deconvolution of the spectral window in the frequency domain. We demonstrate the capability of the method on synthetic data examples and apply CLEAN to seismological data, in an example where we seek temporal changes in elastic wave velocities. The observed periodic changes

  4. Programmatic perspectives with technical examples for THz materials characterization

    NASA Astrophysics Data System (ADS)

    Buchwald, Walter

    2011-06-01

    THz technology has a rich history of use in the field of interstellar molecule identification where a variety of molecule specific vibrational and rotational spectroscopic signatures exist and has been aggressively investigated for use in advanced radar applications because of the immediate improvement in object resolution obtained at higher frequencies. Traditionally, high power THz systems have relied upon millimeter wave sources and frequency multiplication techniques to achieve acceptable output power levels, while lower power, table top spectroscopic systems, have relied on broadband incoherent light sources. With the advent of high power lasers, advances in non-linear optics, and new material systems, a number of promising techniques for the generation, detection and manipulation of THz radiation are currently under development and are considered the enabling technologies behind a variety of advanced THz applications. This work presents a programmatic overview of current trends in THz technology of interest to a variety of government organizations. It focuses on those techniques currently under investigation for the generation and detection of THz fields motivated, for example, by such diverse applications as metamaterial spectroscopy, TH imaging, long standoff chem/bio detection and THz communications. Examples of these new techniques will be presented which in turn will motivate the need for the characterization of application specific active and passive THz components.

  5. Spectroscopic imaging in electron microscopy

    SciTech Connect

    Pennycook, Stephen J [ORNL; Colliex, C. [Universite Paris Sud, Orsay, France

    2012-01-01

    In the scanning transmission electron microscope, multiple signals can be simultaneously collected, including the transmitted and scattered electron signals (bright field and annular dark field or Z-contrast images), along with spectroscopic signals such as inelastically scattered electrons and emitted photons. In the last few years, the successful development of aberration correctors for the electron microscope has transformed the field of electron microscopy, opening up new possibilities for correlating structure to functionality. Aberration correction not only allows for enhanced structural resolution with incident probes into the sub-angstrom range, but can also provide greater probe currents to facilitate mapping of intrinsically weak spectroscopic signals at the nanoscale or even the atomic level. In this issue of MRS Bulletin, we illustrate the power of the new generation of electron microscopes with a combination of imaging and spectroscopy. We show the mapping of elemental distributions at atomic resolution and also the mapping of electronic and optical properties at unprecedented spatial resolution, with applications ranging from graphene to plasmonic nanostructures, and oxide interfaces to biology.

  6. Low jitter VCO design examples

    Microsoft Academic Search

    John A. McNeill; David S. Ricketts

    In this chapter we will examine two design examples. The first one, a single- ended CMOS ring oscillator, illustrates general\\u000a design techniques and trends, specifically highlighting the sizing dependance of jitter parameters in CMOS. The second example,\\u000a a differential bipolar ring oscillator, examines the design of a bipolar VCO for a specific low jitter PLL application, illustrating\\u000a some of the

  7. Investigation of infrared spectra of atmospheric gases to support stratospheric spectroscopic investigations

    NASA Technical Reports Server (NTRS)

    Shaw, J. H.

    1980-01-01

    Spectroscopic instrumentation and the absorption characteristics of atmospheric gases are discussed in relation to the requirements of spectroscopic stratospheric experiments. Improvement in the spectral resolution, accuracy of the line parameters, and the ranges of atmospheric conditions over which information is to be obtained are among the factors considered. Methods of simultaneously analyzing entire bands containing many lines were developed and applied to the analysis of bands of N20 and CO2. Progress in this analysis is reported.

  8. Spectroscopic problems in ITER diagnostics

    NASA Astrophysics Data System (ADS)

    Lisitsa, V. S.; Bureyeva, L. A.; Kukushkin, A. B.; Kadomtsev, M. B.; Krupin, V. A.; Levashova, M. G.; Medvedev, A. A.; Mukhin, E. E.; Shurygin, V. A.; Tugarinov, S. N.; Vukolov, K. Yu

    2012-12-01

    Problems of spectroscopic diagnostics of ITER plasma are under consideration. Three types of diagnostics are presented: 1) Balmer lines spectroscopy in the edge and divertor plasmas; 2) Thomson scattering, 3) charge exchange recombination spectroscopy. The Zeeman-Stark structure of line shapes is discussed. The overlapping of isotopes H-D-T spectral line shapes are presented for the SOL and divertor conditions. The polarization measurements of H-alpha spectral lines for H-D mixture on T-10 tokamak are shown in order to separate Zeeman splitting in more details. The problem of plasma background radiation emission for Thomson scattering in ITER is discussed in details. The line shape of P-7 hydrogen spectral line having a wave length close to laser one is presented together with continuum radiation. The charge exchange recombination spectroscopy (CXRS) is discussed in details. The data on D?, HeII and CVI measurements in CXRS experiments on T-10 tokamak are presented.

  9. Improved gate process control at the 130-nm node using spectroscopic-ellipsometry-based profile metrology

    NASA Astrophysics Data System (ADS)

    Hodges, J. Scott; Lin, Yu-Lun C.; Burrows, Dale R.; Chiao, Ray H.; Peters, Robert M.; Rangarajan, Srinivasan; Bhatia, Kamal N.; Lakkapragada, Suresh

    2003-05-01

    The ability to control the cross-sectional profile of polysilicon gate structures on semiconductor devices is paramount to maximize product yield and transistor performance. Tighter control of gate profile parameters leads to a tighter distribution of transistor speeds, resulting in more optimized and consistent device performance. Furthermore, the ability to correlate physical in-line profile measurements taken at gate patterning process steps, to back-end-of-line device parametric test results, enables semiconductor manufacturers to minimize the cost per good die produced, by accurately screening out-of-spec product early in the process flow. The significant increase in the number of chips on today's 300mm wafers heightens the importance of obtaining reliable in-line data. In addition, the reduction of design rules to 130nm and below is driving precision requirements on metrology to <1nm, in order to maintain acceptable precision-to-tolerance (P/T) ratios. Historical methods of in-line metrology (Low Voltage Scanning Electron Microscopy, Atomic Force Microscopy, Electrical Critical Dimension Measurement) all face limitations with regards to precision, correlation, or throughput. This paper will demonstrate the use of Spectroscopic Ellipsometry to provide fast, accurate, and precise two-dimensional profile information on polysilicon gate structures. This metrology technique is currently being utilized for in-line process control and product disposition, at the gate lithography and etch process steps, on 130nm generation logic devices manufactured in Texas Instruments' DMOS 6 300mm wafer fabrication facility. A brief description of the measurement theory and gate profile measurement solution for both dense and isolated structures will be given. This will be followed by data generated from DMOS 6 production material. Using Spectroscopic Ellipsometry, precision results of <0.5nm for CD and height, and <0.25 degrees for profile sidewall angle were obtained at both the lithography and etch measurement steps. The use of CD and sidewall angle information in an APC loop to improve control over the gate trim etch process will also be discussed. Data will be presented showing univariate and multivariate correlation of gate etch profile parameters to post-metalization transistor drive current (IDrive) that is equivalent or superior to existing metrology techniques. Finally, examples of where Spectroscopic Ellipsometry has both increased sensitivity and shortened response time to gate etch process excursions will be presented.

  10. Surface spectroscopic characterization of titanium implant materials

    NASA Astrophysics Data System (ADS)

    Lausmaa, Jukka; Kasemo, Bengt; Mattsson, Håkan

    1990-04-01

    Titanium is one of the most commonly used biomaterials for dental and orthopedic applications. Its excellent tissue compatibility is mainly due to the properties of the stable oxide layer which is present on the surface. This paper reports a detailed spectroscopic characterization of the surface composition of non-alloyed Ti implant materials, prepared according to procedures commonly used in clinical practice (machining, ultrasonic cleaning and sterilization). The main methods of characterization are XPS and AES, and complementary information is obtained by SIMS, EDX and NMA (nuclear microanalysis). The surface of the implants is found to consist of a thin surface oxide which is covered by a carbon-dominated contamination layer. By comparison with reference spectra from single crystal TiO 2 (rutile) the composition of the surface oxide is shown to be mainly TiO 2, with minor amounts of suboxides and TiN x. The thickness of the surface oxides is 2-6 nm, depending on the method of sterilization. The surface contamination layer is found to vary considerably from sample to sample and consists of mainly hydrocarbons with trace amounts of Ca, N, S, P, Cl. Some differences in surface composition between directly prepared surfaces, and some possible contamination sources, are identified and discussed shortly.

  11. Enhancing inductive learning with feature selection and example selection

    E-print Network

    Raman, Baranidharan

    2003-01-01

    Approach a. Sequential Search Techniques b. Randomized Algorithms 2. Filter Approaches a. Decision- Tree Filter . b. Cross-Entropy Filter c. FOCUS d. RELIEF . B. Example Selection . 1. Filter Methods . 2. Wrapper Methods 3. Embedded Methods... SCRAP AND LASER ALGORITHMS A. Definitions and Notations B. The SCRAP Feature Selection Algorithm . 1. SCRAP Algorithm . 2. Example: XOR(fl, f3) Concept 3. Complexity Analysis C. LASER Algorithm 1. Complementary Algorithms . 1 2 6 6 8 9 10...

  12. Digital face makeup by example

    Microsoft Academic Search

    Dong Guo; Terence Sim

    2009-01-01

    This paper introduces an approach of creating face makeup upon a face image with another image as the style example. Our approach is analogous to physical makeup, as we modify the color and skin detail while preserving the face structure. More precisely, we first decompose the two images into three layers: face structure layer, skin detail layer, and color layer.

  13. The Generalised Raychaudhuri Equations : Examples

    E-print Network

    Sayan Kar

    1995-09-17

    Specific examples of the generalized Raychaudhuri Equations for the evolution of deformations along families of $D$ dimensional surfaces embedded in a background $N$ dimensional spacetime are discussed. These include string worldsheets embedded in four dimensional spacetimes and two dimensional timelike hypersurfaces in a three dimensional curved background. The issue of focussing of families of surfaces is introduced and analysed in some detail.

  14. 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)…

  15. 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

  16. Spectroscopic Families Among Diffuse Interstellar Bands

    E-print Network

    K. Bryndal; B. Wszolek

    2007-12-10

    Looking for spectroscopic families in the whole set of discovered diffuse interstellar bands (DIBs) is an indirect trial of solving the problem of DIBs' carriers. Basing on optical high resolution spectra, covering the range from 5655 to 7020 \\AA, we found few relatively strong DIBs which are not well correlated one with another and therefore they may play a role of representatives of separate spectroscopic families. In the next step we indicated DIBs which tend to follow the behaviour of their representatives. As a result of our analysis we propose few, probably not complete yet, spectroscopic families of DIBs.

  17. Velocity curve studies of spectroscopic binary stars V380 Cygni, V401 Cyg, V523 Cas, V373 Cas and V2388 Oph

    NASA Astrophysics Data System (ADS)

    Karami, K.; Mohebi, R.

    2009-12-01

    Using measured radial velocity data of five double lined spectroscopic binary systems V380 Cygni, V401 Cyg, V523 Cas, V373 Cas and V2388 Oph, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007) and Karami & Teimoorinia (2007). Our numerical results are in good agreement wit. those obtained by others using more traditional methods.

  18. 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…

  19. Raman spectroscopic characterization and differentiation of seminal plasma

    NASA Astrophysics Data System (ADS)

    Huang, Zufang; Chen, Xiwen; Chen, Yanping; Chen, Jinhua; Dou, Min; Feng, Shangyuan; Zeng, Haishan; Chen, Rong

    2011-11-01

    Raman spectroscopy (RS) was applied for the analysis of seminal plasma in order to detect spectral parameters, which might be used for differentiating the normal and abnormal semen samples. Raman spectra of seminal plasma separated from normal and abnormal semen samples, showed a distinct difference in peak ratios between 1449 and 1418 cm-1 (P < 0.05). More efficient alternative method of using principal component analysis-linear discriminate analysis based on Raman spectroscopic data yielded a diagnostic sensitivity of 73% and specificity of 82%. The results suggest that RS combined with the multivariate analysis method has the potential for differentiating semen samples by examination of the corresponding seminal plasma.

  20. 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.

  1. 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

    NASA Astrophysics Data System (ADS)

    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.

  2. Spectroscopic study of carbaryl sorption on smectite from aqueous suspension.

    PubMed

    de Oliveira, Maurilio Fernandes; Johnston, Cliff T; Premachandra, G S; Teppen, Brian J; Li, Hui; Laird, David A; Zhu, Dongqiang; Boyd, Stephen A

    2005-12-01

    Sorption of carbaryl (1-naphthyl-N-methyl-carbamate) from aqueous suspension to smectite was studied using Fourier transform infrared (FTIR), high-performance liquid chromatography (HPLC) (for batch sorption), and quantum chemical methods. The amount of carbaryl sorbed was strongly dependent on the surface-charge density of the smectite with more sorption occurring on the two "low" surface-charge density smectites (SHCa-1 and SWy-2) compared to that of the high surface-charge SAz-1 smectite. In addition, the amount of carbaryl sorbed was strongly dependent on the nature of the exchangeable cation and followed the order of Ba approximately Cs approximately Ca > Mg approximately K > Na approximately Li for SWy-2. A similartrend was found for hectorite (SHCa-1) of Cs > Ba > Ca > K approximately Mg > Na approximately Li. Using the shift of the carbonyl stretching band as an indicator of the strength of interaction between carbaryl and the exchangeable cation, the observed order was Mg > Ca > Ba approximately K > Na > Cs. The position of the carbonyl stretching band shifted to lower wavenumbers with increasing ionic potential of the exchangeable cation. Density functional theory predicted a cation-induced lengthening of the C=O bond, resulting from the carbonyl group interacting directly with the exchangeable cation in support of the spectroscopic observations. Further evidence was provided by a concomitant shift in the opposite direction by several vibrational bands in the 1355-1375 cm(-1) region assigned to stretching bands of the carbamate N-Ccarbonyl and Oether-Ccarbonyl bonds. These data indicate that carbaryl sorption is due, in part, to site-specific interactions between the carbamate functional group and exchangeable cations, as evidenced by the FTIR data. However, these data suggest that hydrophobic interactions also contribute to the overall amount of carbaryl sorbed. For example, the FTIR data indicated thatthe weakest interaction occurred when Cs+ was the exchangeable cation. In contrast, the highest amount of carbaryl sorption was observed on Cs-exchanged smectite. Of all the cations studied, Cs has the lowest enthalpy of hydration. It is suggested that this low hydration energy provides the carbaryl with greater access to the hydrophobic regions of the siloxane surface. PMID:16382933

  3. Interaction of salmon gonadotropin subunits : spectroscopic studies

    E-print Network

    Paris-Sud XI, Université de

    Interaction of salmon gonadotropin subunits : spectroscopic studies R. SALESSE, J. GARNIER, B en Josas, France Summary. Pituitary gonadotropins of female and male pacific salmon Oncorhynchus) and in salmon (Donaldson et al., 1972), although physicochemical, biological or immunological evidence for two

  4. Velocity curve analysis of the spectroscopic binary stars RZ Cas, CC Cas, HS Her, HD 93917, V921 Her and Y Cygni by the artificial neural networks

    NASA Astrophysics Data System (ADS)

    Karami, K.; Ghaderi, K.; Mohebi, R.; Sadeghi, R.; Soltanzadeh, M. M.

    2009-08-01

    We use an Artificial Neural Network (ANN) to derive the orbital parameters of spectroscopic binary stars. Using measured radial velocity data of six double-lined spectroscopic binary systems RZ Cas, CC Cas, HS Her, HD 93917, V921 Her and Y Cygni, we find corresponding orbital and spectroscopic elements. Our numerical results are in good agreement with those obtained by others using more traditional methods.

  5. Very Large Spectroscopic Surveys with the VLT

    E-print Network

    Ian R. Parry

    2008-03-26

    Recently, it has been recognised that very large spectroscopic surveys (several million spectra) are required to advance our understanding of Dark Energy (via baryonic wiggles) and the detailed history of our Local Group of galaxies (via Galactic Archeology or near-field cosmology). In this paper I make a preliminary exploration of how this might be done by putting a wide field, optical, prime-focus fibre-fed spectroscopic facility on one of the VLT's UTs.

  6. 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.

  7. Integrated Capture and Spectroscopic Detection of Viruses?

    PubMed Central

    Vargas, Crystal A.; Wilhelm, Allison A.; Williams, Jeremy; Lucas, Pierre; Reynolds, Kelly A.; Riley, Mark R.

    2009-01-01

    The goal of this work is to develop an online monitoring scheme for detection of viruses in flowing drinking water. The approach applies an electrodeposition process that is similar to the use of charged membrane filters previously employed for collection of viruses from aqueous samples. In the present approach, charged materials are driven onto a robust optical sensing element which has high transparency to infrared light. A spectroscopic measurement is performed using the evanescent wave that penetrates no more than 1 ?m from the surface of an infrared optical element in an attenuated total reflectance measurement scheme. The infrared measurement provides quantitative information on the amount and identity of material deposited from the water. Initial studies of this sensing scheme used proteins reversibly electrodeposited onto germanium chips. The results of those studies were applied to design a method for collection of viruses onto an attenuated total reflectance crystal. Spectral signatures can be discriminated between three types of protein and two viruses. There is the potential to remove deposited material by reversing the voltage polarity. This work demonstrates a novel and practical scheme for detection of viruses in water systems with potential application to near-continual, automated monitoring of municipal drinking water. PMID:19700543

  8. IMPROVED SPECTROSCOPIC PARAMETERS FOR TRANSITING PLANET HOSTS

    SciTech Connect

    Torres, Guillermo; Holman, Matthew J.; Carter, Joshua A. [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States); Fischer, Debra A. [Department of Astronomy, Yale University, New Haven, CT 06511 (United States); Sozzetti, Alessandro [INAF-Osservatorio Astronomico di Torino, I-10025 Pino Torinese (Italy); Buchhave, Lars A. [Niels Bohr Institute, Copenhagen University, DK-2100 Copenhagen (Denmark); Winn, Joshua N., E-mail: gtorres@cfa.harvard.edu [Department of Physics, and Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

    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.

  9. Infrared spectroscopic ellipsometry in semiconductor manufacturing

    NASA Astrophysics Data System (ADS)

    Guittet, Pierre-Yves; Mantz, Ulrich; Weidner, Peter; Stehle, Jean-Louis; Bucchia, Marc; Bourtault, Sophie; Zahorski, Dorian

    2004-05-01

    Infrared spectroscopic ellipsometry (IRSE) metrology is an emerging technology in semiconductor production environment. Infineon Technologies SC300 implemented the first worldwide automated IRSE in a class 1 clean room in 2002. Combining properties of IR light -- large wavelength, low absorption in silicon -- with a short focus optics -- no backside reflection -- which allow model-based analysis, a large number of production applications were developed. Part of Infineon IRSE development roadmap is now focused on depth monitoring for arrays of 3D dry-etched structures. In trench DRAM manufacturing, the areal density is high, and critical dimensions are much lower than mid-IR wavelength. Therefore, extensive use of effective medium theory is made to model 3D structures. IR-SE metrology is not limited by shrinking critical dimensions, as long as the areal density is above a specific cut-off value determined by trenches dimensions, trench-filling and surrounding materials. Two applications for depth monitoring are presented. 1D models were developed and successfully applied to the DRAM trench capacitor structures. Modeling and correlation to reference methods are shown as well as dynamic repeatability and gauge capability results. Limitations of the current tool configuration are reviewed for shallow structures.

  10. NIRSPEC brown dwarf spectroscopic survey

    NASA Astrophysics Data System (ADS)

    Wilcox, Mavourneen K.; McLean, Ian S.; Becklin, Eric E.; Figer, Donald F.; Gilbert, Andrea M.; Graham, James R.; Larkin, James E.; Levenson, N. A.; Teplitz, Harry I.; Kirkpatrick, J. D.; Burgasser, Adam J.

    2000-06-01

    The NIRSPEC Brown Dwarf Spectroscopic Survey is a project to obtain a consistent set of high-quality near-IR spectra for each spectral class and sub-class of low-mass and/or sub- stellar objects to provide a new data base for models of the atmosphere of brown dwarfs and extra-solar giant planets. Most of the current targets are L-dwarfs and T-dwarfs discovered by the 2MASS. The survey is begin performed with the recently-commissioned near-IR spectrometer, NIRSPEC, a 1-5 micrometers cryogenic spectrograph at the WM Keck Observatory on Mauna Kea, using resolving powers of R equals 2,500-25,000. Preliminary results for four sources, three L-dwarfs and one T-dwarf, are presented here. Spectra from 1.13-2.33 micrometers at an average resolution of R equals 2,500 illustrate the development of deep steam bands and the weakening of FeH through the L-sequence, and the emergence of methane bands in the T-dwarfs. Complex detail in the spectra are the result of blending of numerous unresolved molecular transitions.

  11. Single-particle spectroscopic factors for spherical nuclei

    NASA Astrophysics Data System (ADS)

    Gnezdilov, N. V.; Saperstein, E. E.; Tolokonnikov, S. V.

    2015-01-01

    Within the self-consistent theory of finite Fermi systems, the total single-particle spectroscopic factors for seven doubly magic nuclei of 40Ca, 48Ca, 56Ni, 78Ni, 100Sn, 132Sn, and 208Pb and for the 188-212Pb chain of semimagic even lead isotopes are calculated by the energy-density-functional method implemented with a functional in the form proposed by Fayans and his coauthors. The spectroscopic factor is expressed in terms of the Z factor, which is the residue of the single-particle Green's function at the single-particle pole. The total Z factor calculated in the present study involves both effects of coupling to phonons and the volume Z factor, which is due to the fact that the mass operator features an energy dependence not associated with surface phonons. The volume Z factor is on the same order of magnitude as the phonon-coupling contribution. The volume effect depends only slightly on the nuclear species and on the single-particle state ?. On the contrary, the phonon contribution to the total spectroscopic factor changes upon going over from one state to another and from one nuclear species to another.

  12. 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.

  13. Application of a New Non-Linear Least Squares Velocity Curve Analysis Technique for Spectroscopic Binary Stars

    E-print Network

    K. Karami; R. Mohebi; M. M. Soltanzadeh

    2008-09-06

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  14. Application of a New Non-Linear Least Squares Velocity Curve Analysis Technique for Spectroscopic Binary Stars

    E-print Network

    Karami, K; Soltanzadeh, M M

    2008-01-01

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  15. Molecular imaging true-colour spectroscopic optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Robles, Francisco E.; Wilson, Christy; Grant, Gerald; Wax, Adam

    2011-12-01

    Molecular imaging holds a pivotal role in medicine due to its ability to provide invaluable insight into disease mechanisms at molecular and cellular levels. To this end, various techniques have been developed for molecular imaging, each with its own advantages and disadvantages. For example, fluorescence imaging achieves micrometre-scale resolution, but has low penetration depths and is mostly limited to exogenous agents. Here, we demonstrate molecular imaging of endogenous and exogenous chromophores using a novel form of spectroscopic optical coherence tomography. Our approach consists of using a wide spectral bandwidth laser source centred in the visible spectrum, thereby allowing facile assessment of haemoglobin oxygen levels, providing contrast from readily available absorbers, and enabling true-colour representation of samples. This approach provides high spectral fidelity while imaging at the micrometre scale in three dimensions. Molecular imaging true-colour spectroscopic optical coherence tomography (METRiCS OCT) has significant implications for many biomedical applications including ophthalmology, early cancer detection, and understanding fundamental disease mechanisms such as hypoxia and angiogenesis.

  16. Spectroscopic Stokes polarimetry based on Fourier transform spectrometer

    NASA Astrophysics Data System (ADS)

    Liu, Yeng-Cheng; Lo, Yu-Lung; Li, Chang-Ye; Liao, Chia-Chi

    2015-02-01

    Two methods are proposed for measuring the spectroscopic Stokes parameters using a Fourier transform spectrometer. In the first method, it is designed for single point measurement. The parameters are extracted using an optical setup comprising a white light source, a polarizer set to 0°, a quarter-wave plate and a scanning Michelson interferometer. In the proposed approach, the parameters are extracted from the intensity distributions of the interferograms produced with the quarter-wave plate rotated to 0°, 22.5°, 45° and -45°, respectively. For the second approach, the full-field and dynamic measurement can be designed based upon the first method with special angle design in a polarizer and a quarter-wave plate. Hence, the interferograms of two-dimensional detection also can be simultaneously extracted via a pixelated phase-retarder and polarizer array on a high-speed CCD camera and a parallel read-out circuit with a multi-channel analog to digital converter. Thus, a full-field and dynamic spectroscopic Stokes polarimetry without any rotating components could be developed. The validity of the proposed methods is demonstrated both numerically and experimentally. To the authors' knowledge, this could be the simplest optical arrangement in extracting the spectral Stokes parameters. Importantly, the latter one method avoids the need for rotating components within the optical system and therefore provides an experimentally straightforward means of extracting the dynamic spectral Stokes parameters.

  17. X-ray photoelectron spectroscopic studies of valence states produced by ion-sputtering reduction.

    NASA Technical Reports Server (NTRS)

    Yin, L. I.; Ghose, S.; Adler, I.

    1972-01-01

    Some preliminary results are presented of X-ray photoelectron spectroscopic measurements of various valence states of Fe and Cu in several compounds using a novel method, ion-sputtering reduction. The potential usefulness of this method for other chemical-physical studies such as multiplet splitting, shakeup satellites, and isoelectronic shifts is emphasized.

  18. Magnetic Resonance Image Example Based Contrast Synthesis

    PubMed Central

    Roy, Snehashis; Carass, Aaron; Prince, Jerry L.

    2013-01-01

    The performance of image analysis algorithms applied to magnetic resonance images is strongly influenced by the pulse sequences used to acquire the images. Algorithms are typically optimized for a targeted tissue contrast obtained from a particular implementation of a pulse sequence on a specific scanner. There are many practical situations, including multi-institution trials, rapid emergency scans, and scientific use of historical data, where the images are not acquired according to an optimal protocol or the desired tissue contrast is entirely missing. This paper introduces an image restoration technique that recovers images with both the desired tissue contrast and a normalized intensity profile. This is done using patches in the acquired images and an atlas containing patches of the acquired and desired tissue contrasts. The method is an example-based approach relying on sparse reconstruction from image patches. Its performance in demonstrated using several examples, including image intensity normalization, missing tissue contrast recovery, automatic segmentation, and multimodal registration. These examples demonstrate potential practical uses and also illustrate limitations of our approach. PMID:24058022

  19. Terahertz pulsed imaging in vivo: measurements and processing methods.

    PubMed

    Parrott, Edward P J; Sy, Stanley M Y; Blu, Thierry; Wallace, Vincent P; Pickwell-Macpherson, Emma

    2011-10-01

    This paper presents a number of data processing algorithms developed to improve the accuracy of results derived from datasets acquired by a recently designed terahertz handheld probe. These techniques include a baseline subtraction algorithm and a number of algorithms to extract the sample impulse response: double Gaussian inverse filtering, frequency-wavelet domain deconvolution, and sparse deconvolution. In vivo measurements of human skin are used as examples, and a comparison is made of the terahertz impulse response from a number of different skin positions. The algorithms presented enables both the spectroscopic and time domain properties of samples measured in reflection geometry to be better determined compared to previous calculation methods. PMID:22029357

  20. Practical algorithmic probability: an image inpainting example

    NASA Astrophysics Data System (ADS)

    Potapov, Alexey; Scherbakov, Oleg; Zhdanov, Innokentii

    2013-12-01

    Possibility of practical application of algorithmic probability is analyzed on an example of image inpainting problem that precisely corresponds to the prediction problem. Such consideration is fruitful both for the theory of universal prediction and practical image inpaiting methods. Efficient application of algorithmic probability implies that its computation is essentially optimized for some specific data representation. In this paper, we considered one image representation, namely spectral representation, for which an image inpainting algorithm is proposed based on the spectrum entropy criterion. This algorithm showed promising results in spite of very simple representation. The same approach can be used for introducing ALP-based criterion for more powerful image representations.

  1. Algebraic methods in vibrational spectroscopy

    SciTech Connect

    Lemus, Renato [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543, 04510 Mexico, DF (Mexico)

    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.

  2. 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

  3. 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.

  4. Performance comparison of different metrics for spectroscopic optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Jaedicke, Volker; Agcaer, Semih; Robles, Francisco E.; Steinert, Marian; Jones, David; Goebel, Sebastian; Gerhardt, Nils C.; Welp, Hubert; Hofmann, Martin R.

    2014-03-01

    When light interacts with a scattering medium, the spectrum of the incident light undergoes changes that are dependent on the size of the scatterers in the medium. Spectroscopic Optical Coherence Tomography (S-OCT) is a method that can be used to ascertain the resulting spatially-dependent spectral information. In fact, S-OCT is sensitive to structures that are below the spatial resolution of the system, making S-OCT a promising tool for diagnosing many diseases and biological processes that change tissue structure, like cancer. The most important signal processing steps for S-OCT are the depth-resolved spectral analysis and the calculation of a spectroscopic metric. While the former calculates the spectra from the raw OCT data, the latter analyzes the information content of the processed depth-resolved spectra. We combine the Dual Window spectral analysis with different spectroscopic metrics, which are used as an input to colorize intensity based images. These metrics include the spectral center of mass method, principal component (PCA) and phasor analysis. To compare the performance of the metrics in a quantitative manner, we use a cluster algorithm to calculate efficiencies for all methods. For this purpose we use phantom samples which contain areas of microspheres of different sizes. Our results demonstrate that PCA and phasor analysis have the highest efficiencies, and can clearly separate these areas. Finally we will present data from cartilage tissue under static load in vitro. These preliminary results show that S-OCT can generate additional contrast in biological tissue in comparison to the pure intensity based images.

  5. Law-Related Education in University Classrooms: Examples of Ways Professors in the California State Universities Have Incorporated Law-Related Education Content, Material, and Methods into Their Classroom Teaching.

    ERIC Educational Resources Information Center

    California State Univ., San Bernardino.

    Over 50 professors in the California State University (CSU) system provided testimonies concerning the ways they have introduced law-related education concepts, materials, and methods into their courses, especially those classes in which future teachers are present. Incorporation of law-related education (LRE) in the various stages of the teacher…

  6. Spectroscopic characterization of femtosecond laser filament in argon gas

    SciTech Connect

    Liu, W.; Bernhardt, J.; Theberge, F.; Chin, S. L.; Chateauneuf, M.; Dubois, J. [Institute of Modern Optics, Nankai University, Key Laboratory of Opto-electronic Information Science and Technology, Education Ministry of China, Tianjin 300071 (China); Centre d'Optique, Photonique et Laser (COPL) and Departement de physique, de genie physique et d'optique, Universite Laval, Quebec, Quebec G1K 7P4 (Canada); Defence Research and Development Canada--Valcartier, 2459 Pie-XI Blvd. North, Quebec, Quebec, G3J 1X5 Canada (Canada)

    2007-08-01

    We report a spectroscopic approach to measure the plasma density and electron temperature inside a filament created by an intense femtosecond laser pulse in atmospheric pressure argon gas. The technique relies on the proportionality between the Stark broadened argon fluorescence line width due to electron impact and the plasma density, while the electron temperature is determined from the well known Boltzmann plot. The obtained maximum plasma density is about 5.5x10{sup 16} cm{sup -3}, and the electron temperature is about 5800 K. Our method provides a promising and convenient way to characterize the filament for further understanding the fundamental physics and potential applications of filamentation.

  7. 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.

  8. Mid-Infrared Spectroscopic Diagnostics of Galactic Nuclei

    NASA Astrophysics Data System (ADS)

    Charmandaris, V.

    2008-03-01

    In this paper I summarize the science motivations, as well as a few mid-infrared spectroscopic methods used to identify the principal mechanisms of energy production in dust enshrouded galactic nuclei. The development of the various techniques is briefly discussed. Emphasis is given to the use of the data which are becoming available with the infrared spectrograph (IRS) on Spitzer, as well as the results which have been obtained by IRS over the past two years. The IRS was a collaborative venture between Cornell University and Ball Aerospace Corporation funded by NASA through the Jet Propulsion Laboratory and the Ames Research Center.

  9. A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine.

    PubMed

    Pathak, Shilendra K; Srivastava, Ruchi; Sachan, Alok K; Prasad, Onkar; Sinha, Leena

    2015-05-15

    Present work aims at identifying the conformational and spectroscopic profile of 2-acetamido-5-aminopyridine compound by means of experimental and computational methods. To achieve this, three-dimensional potential energy scan (PES) was performed by varying the selected dihedral angles at B3LYP/6-31+G(d,p) level of theory and thus stable conformers of the title compound were determined. The most stable conformer was further optimized at higher level and vibrational wavenumbers were calculated. Experimentally, vibrational features of title compound were determined by FT-IR and FT-Raman spectroscopic methods in the solid phase while the electronic absorption spectrum was recorded in methanol solution. On the basis of these investigations, the conformational and spectroscopic attributes of 2-acetamido-5-aminopyridine were interpreted. PMID:25725210

  10. Psychoneuroimmunology: the example of psoriasis

    PubMed Central

    Moynihan, J.; Rieder, E.; Tausk, F.

    2013-01-01

    The relationship between the central nervous system (CNS) and the endocrine system have been known for many years. Indeed some of the hormone secreting glands are actually located in the brain. The notion that the CNS and hormones are also involved in the bi-directional cross-talk with the Immune System has been the target of intense research in the recent decades. In this manner, for example, psychological states can be closely related to changes in immune mediators, and not only they may influence the evolution of human diseases, but may in the future lead to novel therapeutic interventions. This is the subject of this review, with particular emphasis on the role of psychoneuroimmunology (PNI) in psoriasis. PMID:20467396

  11. 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.

  12. 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/

  13. The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods

    Microsoft Academic Search

    N. Sundaraganesan; J. Karpagam; S. Sebastian; J. P. Cornard

    2009-01-01

    In this work, the experimental and theoretical study on molecular structure and vibrational spectra of 2,4-dichloroaniline (2,4-DCA) were studied. The Fourier transform infrared (gas phase) and Fourier transform Raman spectra of 2,4-DCA were recorded. The molecular geometry and vibrational frequencies of 2,4-DCA in the ground state were calculated by using the Hartree-Fock (HF) and density functional (DF) methods (BLYP, B3LYP

  14. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

    NASA Astrophysics Data System (ADS)

    Bhavani, K.; Renuga, S.; Muthu, S.; Sankara narayanan, K.

    2015-02-01

    In this work, colorless crystals of 2-acetoxybenzoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-500 cm-1 and 4000-100 cm-1 respectively. Molecular structure is optimized with the help of density functional theory method (B3LYP) with 6-31+G(d,p), 6-311++G(d,p) basis sets. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the ?? antibonding orbitals and E(2) energies confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.

  15. 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.

  16. Application of a new non-linear least squares velocity curve analysis technique for spectroscopic binary stars

    Microsoft Academic Search

    K. Karami; R. Mohebi; M. M. Soltanzadeh

    2008-01-01

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her,\\u000a V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced\\u000a by Karami and Mohebi (Chin. J. Astron. Astrophys. 7:558, 2007a) and Karami and Teimoorinia (Astrophys. Space Sci. 311:435,

  17. Modelling asteroid spectra: few examples

    NASA Astrophysics Data System (ADS)

    Birlan, M.; Popescu, M.

    2011-10-01

    Asteroidal population comprises now more than 500,000 objects. Several observational techniques (spectroscopy, adaptive optics, photometry, polarimetry, radar,..) are used in order to obtain a mature understanding of an overall knowledge of this population. Spectroscopy can play a key role in determining the chemical composition and physical process that took place and modified the surface of asteroids. The development of telescopic instruments and the possibility to access them remotely allowed an increasing number of asteroid spectral measurements. The exploitation of spectral measurements is one of the important items to enlarge our science of surfaces of atmosphereless bodies. Spectral data of asteroids are in continuing growth. To exploit these spectral data we must account the global science of this population as well as the knowledge derived by studies of comparative planetology. The project M4AST (Modeling for Asteroids) consists in a database containing the results of these telescopic measurements and a set of applications for spectral analysis (Fig. 1). M4AST cover several aspects related to statistics of asteroids (taxonomy), mineralogical solutions using laboratory spectra from RELAB, and mineralogical modeling using space weathering effects corroborated with radiative transfer laws. M4AST was conceived to be available via a web interface and will be available for the scientific community. The abilities of these routines will be highlighted by few examples. Science derived via M4AST obtained for (222) Lucia, (809) Lundia, (810) Atossa, (1005) Arago, (1220) Crocus, and (4486) Mithra will be presented.

  18. Denoising MR spectroscopic imaging data with low-rank approximations.

    PubMed

    Nguyen, Hien M; 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 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. State of the Art in Example-based Texture Synthesis

    Microsoft Academic Search

    Li-Yi Wei; Sylvain Lefebvre; Vivek Kwatra; Greg Turk

    2009-01-01

    Recent years have witnessed significant progress in example-based texture synthesis algorithms. Given an example texture, these methods produce a larger texture that is tailored to the user's needs. In this state-of-the-art report, we aim to achieve three goals: (1) provide a tutorial that is easy to follow for readers who are not already familiar with the subject, (2) make a

  20. Process control with neural networks: an example

    NASA Astrophysics Data System (ADS)

    Langonnet, Phillippe

    1992-09-01

    To build advanced controllers one needs some arbitrary simplified models of the processes to be controlled. To overcome this situation, we are investigating the use of neural network techniques. The first problem is how to include dynamics in a neural net. We have considered recurrent neural networks and dynamical neurons. We have implemented an extended backpropagation to take into account the dynamics in the training phase. Then, a general method has been developed to build neural advanced controllers. This approach is based on the minimization of a closed-loop control criterion and on an architecture in which some control knowledge can be integrated. As a test example, we have chosen to control the pH of a mixture of a strong acid and a strong base; the strong non-linearity of this process results from the static gain being highly variable when the pH is around 7. The control performance of the neural controller is then compared with a geometric non-linear control. Finally, we show, in our example, that some neural network parameters can be tuned as can parameters in classical controllers.

  1. Characterization by spectroscopic Ellipsometry, the physical properties of silver nanoparticles.

    NASA Astrophysics Data System (ADS)

    Coanga, Jean-Maurice

    2013-04-01

    Physicists are able to change their minds through their experiments. I think it is time to go kick the curse and go further in research if we want a human future. I work in the Nano-Optics and Plasmonics research. I defined with ellipsomètrie the structure of new type of Nano particles of silver. It's same be act quickly to replace the old dirty leaded electronic-connexion chip and by the other hand to find a new way for the heath care of cancer disease by nanoparticles the next killers of bad cells. Silver nanoparticle layers are obtained by Spark Plasma Sintering are investigated as an alternative to lead alloy based material for solder joint in power mechatronics modules. These layers are characterized by mean of conventional techniques that is the dilatometry technique, the resistivity measurement through the van der Pauw method, and the flash laser technique. Furthermore, the nanoparticles of silver layer are deeply studied by UV-Visible spectroscopic ellipsometry. Spectroscopic angles parameters are determined in function of temperature and dielectric constants are deduced and analyzed through an optical model which takes into account a Drude and a Lorentz component within the Bruggeman effective medium approximation (EMA). The relaxation times and the electrical conductivity are plot in function of temperature. The obtained electrical conductivity give significant result in good agreement to those reported by four points electrical measurement method.

  2. Multispectral nanoparticle contrast agents for true-color spectroscopic optical coherence tomography

    PubMed Central

    Li, You Leo; Seekell, Kevin; Yuan, Hsiangkuo; Robles, Francisco E.; Wax, Adam

    2012-01-01

    We have recently developed a novel dual window scheme for processing spectroscopic OCT images to provide spatially resolved true color imaging of chromophores in scattering samples. Here we apply this method to measure the extinction spectra of plasmonic nanoparticles at various concentrations for potential in vivo applications. We experimentally demonstrate sub-nanomolar sensitivity in the measurement of nanoparticle concentrations, and show that colorimetric imaging with multiple species of nanoparticles produces enhanced contrast for spectroscopic OCT in both tissue phantom and cell studies. PMID:22876354

  3. Challenge for spectroscopic tomography of biomembrane using imaging type two-dimensional Fourier spectroscopy

    NASA Astrophysics Data System (ADS)

    Qi, Wei; Ishimaru, Ichiro

    2010-02-01

    We propose an image-producing Fourier spectroscopic technology that enables two-dimensional spectroscopic images to be obtained within the focusing plane alone. This technology incorporates auto-correlational phase-shift interferometry that uses only object light generated by the bright points that optically make up the object. We are currently involved in studies of non-invasive technologies used to measure blood components such as glucose and lipids, which are measured for use in daily living. Previous studies have investigated non-invasive technologies that measure blood glucose levels by utilizing near-infrared light that permeates the skin well. It has been confirmed that subtle changes in the concentration of a glucose solution, a sample used to measure the glucose level, can be measured by analyzing the spectroscopic characteristics of near-infrared light; however, when applied to a biomembrane, technology such as this is incapable of precisely measuring the glucose level because light diffusion within the skin disturbs the measurement. Our proposed technology enables two-dimensional spectroscopy to a limited depth below the skin covered by the measurement. Specifically, our technology concentrates only on the vascular territory near the skin surface, which is only minimally affected by light diffusion, as discussed previously; the spectroscopic characteristics of this territory are obtained and the glucose level can be measured with good sensitivity. In this paper we propose an image-producing Fourier spectroscopy method that is used as the measuring technology in producing a three-dimensional spectroscopic image.

  4. Subtask 1.11 -- Spectroscopic field screening of hazardous waste and toxic spills. Final report

    Microsoft Academic Search

    Grisanti

    1997-01-01

    Techniques for the field characterization of soil contamination due to spillage of hazardous waste or toxic chemicals are time-consuming and expensive. Thus more economical, less time-intensive methods are needed to facilitate rapid field screening of contaminated sites. The overall objective of this project is to study the feasibility of using an evanescent field absorbance sensor Fourier transform infrared spectroscopic sensor

  5. Interaction of Indolicidin with Model Lipid Bilayers: FTIR-ATR Spectroscopic Study

    E-print Network

    Park, Jong-Sang

    Interaction of Indolicidin with Model Lipid Bilayers: FTIR-ATR Spectroscopic Study Mi Kyung Bahng 30, 1997X An attempt has been made using Fourier transform infrared-attenuated total reflection (FTIR), and dipalmitoylphosphatidylglycerol (DPPG) using the Langmuir-Blodgett (LB) method. From the FTIR-ATR dichroic ratios measured

  6. Chemical and spectroscopic analysis of organic matter transformations during composting of pig manure

    Microsoft Academic Search

    Jenn-Hung Hsu; Shang-Lien Lo

    1999-01-01

    Composting of separated pig manure (SPM) was studied in an attempt to elaborate upon organic matter (OM) transformation during the process and define parameters for product maturity using both chemical and spectroscopical methods. Composting was performed in two piles and the following parameters were measured in 10 samples during 122 days of composting: temperature, ash content, C\\/N ratio, water-soluble organic

  7. 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; Oiestad, Elisabeth

    2014-10-20

    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. Copyright © 2014 John Wiley & Sons, Ltd. PMID:25331692

  8. Spectroscopic carbon dioxide sensor for automotive applications

    Microsoft Academic Search

    Michael Arndt; Maximilian Sauer

    2004-01-01

    In this paper, we present the first spectroscopic carbon dioxide sensor designed for automotive applications. The sensor is based on the well known infrared measurement principle. It includes a new robust infrared gas-detector and a corresponding, newly developed, ASIC. First application studies show its suitability for automatic vehicle ventilation systems and for leak detection in R744 air conditioning systems.

  9. The Electromagnetic Spectrum: Cereal Box Analytical Spectroscope

    NSDL National Science Digital Library

    2012-08-03

    In this activity, students construct an analytical spectroscope and analyze the spectrum produced when various substances are heated or excited with electricity. This activity is part of Unit 2 in the Space Based Astronomy guide that contains background information, worksheets, assessments, extensions, and standards.

  10. The HITRAN 2004 molecular spectroscopic database

    Microsoft Academic Search

    L. S. Rothman; D. Jacquemart; A. Barbe; D. Chris Benner; M. Birk; L. R. Brown; M. R. Carleer; C CHACKERIANJR; K. Chance; L. H. Coudert; V. Dana; V. M. Devi; J.-M. Flaud; R. R. Gamache; A. Goldman; J.-M. Hartmann; K. W. Jucks; A. G. Maki; J.-Y. Mandin; S. T. Massie; J. Orphal; A. Perrin; C. P. Rinsland; M. A. H. Smith; J. Tennyson; R. N. Tolchenov; R. A. Toth; J. Vander Auwera; P. Varanasi; G. Wagner

    2005-01-01

    This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. 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

  11. Spectroscopic properties of highly excited states

    SciTech Connect

    Kleinwachter, P.; Rotter, I.

    1985-11-01

    Numerical calculations based on the continuum shell model with a unified description of long-lived and short-lived resonance states are performed for /sup 16/O. The results show that the spectroscopic properties of the individual states depend on the degree of overlapping with other resonance states.

  12. The giant spectroscopic binary 35 Comae

    Microsoft Academic Search

    R. F. Griffin; W. I. Beavers; J. J. Eitter

    1988-01-01

    The authors show that 35 Com A (=HR 4894, HD 112033, the brightest component of ADS 8659) is a spectroscopic binary. It has a very eccentric orbit and a period of 8 years. There is no significance in the anomalously large mass that has sometimes been attributed to the system.

  13. 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 ...

  14. Spectroscopic Observation of the Rotational Doppler Effect

    NASA Astrophysics Data System (ADS)

    Barreiro, S.; Tabosa, J. W. R.; Failache, H.; Lezama, A.

    2006-09-01

    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 electromagnetically induced transparency coherence resonance on Rb vapor when the two incident Laguerre-Gaussian laser beams have opposite topological charges. The observations closely agree with theoretical predictions.

  15. PESSTO spectroscopic classification of optical transients

    NASA Astrophysics Data System (ADS)

    Taddia, F.; Ergon, M.; Leloudas, G.; Sollerman, J.; Inserra, C.; Scalzo, R.; Benetti, S.; Pastorello, A.; Smartt, S.; Smith, K.; Young, D.; Sullivan, M.; Taubenberger, S.; Valenti, S.; Fraser, M.; Yaron, O.; Gal-Yam, A.; Manulis, I.; Knapic, C.; Smareglia, R.; Molinaro, M.; Baltay, C.; Ellman, N.; Hadjiyska, E.; McKinnon, R.; Rabinowitz, D.; Walker, E. S.; Feindt, U.; Kowalski, M.; Nugent, P.; Wright, D.; Kotak, R.; Burgett, W.; Chambers, K.; Huber, M.; Kudritzki, R. P.; Magnier, E.; Morgan, J.; Stubbs, C.; Sweeney, W.; Tonry, J.; Waters, C.; Draper, P.; Metcalfe, N.; Rest, A.

    2014-02-01

    PESSTO, the Public ESO Spectroscopic Survey for Transient Objects (see Valenti et al., ATel #4037; http://www.pessto.org ), reports the following supernova classifications. Targets were supplied by the La Silla-Quest survey (see Hadjiyska et al., ATel #3812), Pan-STARRS (see Valenti et al., ATel #2668) and the Catalina Real-time Transient Survey (http://crts.caltech.edu).

  16. A spectroscopic test for substellar objects

    Microsoft Academic Search

    Antonio Magazzu; Eduardo L. Martin; Rafael Rebolo

    1993-01-01

    We describe a spectroscopic test capable of providing direct confirmation of the substellar nature of brown dwarf candidates. While the conditions for substantial lithium burning are reached even in very low-mass stars, in substellar objects with less than 0.06 solar mass such conditions are never attained and Li is expected to be preserved. Therefore, the detection of lithium in the

  17. An Improved Diffraction Grating Spectroscope Experiment.

    ERIC Educational Resources Information Center

    Scherzer, Robert

    1995-01-01

    Discusses problems associated with standard diffraction grating experiments involving a diffraction grating, a straight meter stick, and a slit. Describes the use of a new spectroscope to overcome these problems using a curved scale to simplify calculations and help students obtain results from simple and straightforward measurements, thus giving…

  18. Infrared spectroscopic ellipsometry in semiconductor manufacturing

    Microsoft Academic Search

    Pierre-Yves Guittet; Ulrich Mantz; Peter Weidner; Jean-Louis Stehle; Marc Bucchia; Sophie Bourtault; Dorian Zahorski

    2004-01-01

    Infrared spectroscopic ellipsometry (IRSE) metrology is an emerging technology in semiconductor production environment. Infineon Technologies SC300 implemented the first worldwide automated IRSE in a class 1 clean room in 2002. Combining properties of IR light -- large wavelength, low absorption in silicon -- with a short focus optics -- no backside reflection -- which allow model-based analysis, a large number

  19. Asiago spectroscopic classification of six optical transients

    NASA Astrophysics Data System (ADS)

    Tomasella, L.; Benetti, S.; Cappellaro, E.; Elias-Rosa, N.; Ochner, P.; Pastorello, A.; Tartaglia, L.; Terreran, G.; Turatto, M.

    2015-01-01

    The Asiago Transient Classification Program (Tomasella et al. 2014, AN, 335, 841) reports the spectroscopic observation of the following transients. Targets were supplied by the Astronomy Section of the Rochester Academy of Sciences (arXiv:1103.5165), the CBAT Transient Objects Confirmation Page (TOCP) and the Gaia Photometric Science Alerts (validation phase).

  20. 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.

  1. Spectroscopic factors of cluster decays in an algebraic cluster model

    Microsoft Academic Search

    P. O. Hess; S. Misicu

    2004-01-01

    We propose a new ansatz for the cluster spectroscopic factor in an algebraic cluster model. The parameters of the ansatz are fitted to the experimental and Blendowske-Walliser values of the spectroscopic factor for light emitted clusters and then applied to predict the spectroscopic factors for heavier clusters up to the spontaneous cold fission in two equal fragments. We show that

  2. Spectroscopic factors of cluster decays in an algebraic cluster model

    Microsoft Academic Search

    P. O. Hess; ?. Mi?icu

    2004-01-01

    We propose a new ansatz for the cluster spectroscopic factor in an algebraic cluster model. The parameters of the ansatz are fitted to the experimental and Blendowske–Walliser values of the spectroscopic factor for light emitted clusters and then applied to predict the spectroscopic factors for heavier clusters up to the spontaneous cold fission in two equal fragments. We show that

  3. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods

    NASA Astrophysics Data System (ADS)

    Joseph, Tomy; Varghese, Hema Tresa; Panicker, C. Yohannan; Thiemann, Thies; Viswanathan, K.; Van Alsenoy, Christian; Manojkumar, T. K.

    2014-01-01

    Anthraquinone derivatives are most important class of a system that absorb in the visible region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione. Theoretical calculations were performed by ab initio HF and DFT methods using 6-31G* basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The calculated first hyperpolarizability of the title compound is 4.69 × 10-30 esu, which is 36.08 times that of urea and the title compound and the series of compounds it represents are attractive candidates for further studies in non linear optical applications.

  4. Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method.

    PubMed

    Subramanian, N; Sundaraganesan, N; Jayabharathi, J

    2010-07-01

    Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine [vanillin azine (VA)] were carried out by using density functional (DFT/B3LYP) method with 6-31G(d) as basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from solid phase FT-IR and FT-Raman spectra are assigned based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with calculated values. The electric dipole moment (mu) and the first hyperpolarizability (beta) values of the investigated molecule have been computed using ab initio quantum mechanical calculations. The calculation results also show that the VA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of VA was also reported. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The theoretical NMR chemical shifts complement with experimentally measured ones. PMID:20413344

  5. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods.

    PubMed

    Joseph, Tomy; Varghese, Hema Tresa; Panicker, C Yohannan; Thiemann, Thies; Viswanathan, K; Van Alsenoy, Christian; Manojkumar, T K

    2014-01-01

    Anthraquinone derivatives are most important class of a system that absorb in the visible region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione. Theoretical calculations were performed by ab initio HF and DFT methods using 6-31G(*) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The calculated first hyperpolarizability of the title compound is 4.69×10(-30) esu, which is 36.08 times that of urea and the title compound and the series of compounds it represents are attractive candidates for further studies in non linear optical applications. PMID:24012980

  6. Nondestructive and Rapid Concurrent Estimation of Paracetamol and Nimesulide in Their Combined Dosage Form Using Raman Spectroscopic Technique

    PubMed Central

    Lakhwani, Gargi R.; Sherikar, O. D.; Mehta, Priti J.

    2013-01-01

    A rapid, nondestructive Raman spectroscopic method was developed for quantitative estimation of paracetamol and nimesulide in their combined dosage form. A Raman univariate calibration model was developed by measuring the peak intensities of paracetamol and nimesulide at 853 cm?1 and 1336 cm?1, respectively. The developed method was successfully applied for in situ, concurrent estimation of paracetamol and nimesulide in their combined dosage and method was also validated according to International Conference on Harmonisation guidelines. Thus, the developed Raman spectroscopic method can be applied for simultaneous estimation of paracetamol and nimesulide in their combined dosage form as a process analytical technology tool by pharmaceutical industries for routine quality control. PMID:24019571

  7. 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.

  8. Accurate Spectroscopic Characterization of Protonated Oxirane: A Potential Prebiotic Species in Titan's Atmosphere

    NASA Astrophysics Data System (ADS)

    Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo

    2014-09-01

    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.

  9. Homogeneous spectroscopic parameters for bright planet host stars from the northern hemisphere

    E-print Network

    Sousa, S G; Mortier, A; Tsantaki, M; Adibekyan, V; Mena, E Delgado; Israelian, G; Rojas-Ayala, B; Neves, V

    2015-01-01

    Aims. In this work we derive new precise and homogeneous parameters for 37 stars with planets. For this purpose, we analyze high resolution spectra obtained by the NARVAL spectrograph for a sample composed of bright planet host stars in the northern hemisphere. The new parameters are included in the SWEET-Cat online catalogue. Methods. To ensure that the catalogue is homogeneous, we use our standard spectroscopic analysis procedure, ARES+MOOG, to derive effective temperatures, surface gravities, and metallicities. These spectroscopic stellar parameters are then used as input to compute the stellar mass and radius, which are fundamental for the derivation of the planetary mass and radius. Results. We show that the spectroscopic parameters, masses, and radii are generally in good agreement with the values available in online databases of exoplanets. There are some exceptions, especially for the evolved stars. These are analyzed in detail focusing on the effect of the stellar mass on the derived planetary mass. ...

  10. Spectroscopic data and Stark broadening of Cu I and Ag I spectral lines: Selection and analysis

    NASA Astrophysics Data System (ADS)

    Babich, I. L.; Boretskij, V. F.; Veklich, A. N.; Semenyshyn, R. V.

    2014-10-01

    Optical emission and linear laser absorption spectroscopy techniques were used in investigation of plasma with copper and silver admixture. The method of selection of spectral lines and spectroscopic data with the aim of diagnostics of multicomponent air plasma with two metal vapors admixture was developed. Energy level populations behavior on the Boltzmann plot were used for Cu I and Ag I spectroscopic data selection. In this way the selection of spectroscopic data for some of Cu I and Ag I lines was realized. Stark broadening parameters of Cu I and Ag I were examined. Experimentally obtained temperature and electron density radial distributions were used in the calculation of plasma composition in the assumption of local thermodynamic equilibrium. Linear laser absorption spectroscopy was used to examine the state of plasma.

  11. Design and realization of the IP control core in field controllers for LAMOST spectroscopes

    NASA Astrophysics Data System (ADS)

    Wang, Jianing; Han, Zhongyi; Zeng, Yizhong; Dai, Songxin; Hu, Zhongwen; Zhu, Yongtian; Wang, Lei; Hou, Yonghui

    2010-07-01

    The China-made telescope, LAMOST, consists of 16 spectroscopes to detect stellar spectra via 4000 optical fibers. In each spectroscope, many movable parts work in phase. Those parts are real-time controlled and managed by field controllers based on FPGA. This paper mainly introduces how to use DSP Builder module library in MATLAB / Simulink to construct the IP control core on FPGA chip. This method can also be used to design the control core of PID arithmetic, to carry out arithmetic simulation and generate VHDL language file, as well as to integrate it into SOPC developing environment so as to repeatedly use. In this way, the design period of the control system may be shortened and design process simplified. Finally due to the reversibility and programmability of the IP control core ,a system on a chip for field controllers of spectroscope is realized, which meets astronomical control requirements, providing an effective scheme for embedded system in astronomical instrument applications.

  12. 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.

  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. Nanosecond microscopy with spectroscopic resolution

    NASA Astrophysics Data System (ADS)

    Heinrich, Christoph; Bernet, Stefan; Ritsch-Marte, Monika

    2006-03-01

    We demonstrate coherent anti-Stokes Raman scattering (CARS) microscopy in a wide-field setup with nanosecond laser pulse excitation. In contrast to confocal setups, the image of a sample can be recorded with a single pair of excitation pulses. For this purpose, the excitation geometry is specially designed in order to satisfy the phase matching condition over the whole sample area. The spectral, temporal and spatial sensitivity of the method is demonstrated by imaging test samples, i.e. oil vesicles in sunflower seeds, on a nanosecond timescale. The method provides snapshot imaging in 3 ns with a spectral resolution of 25 cm-1.

  15. 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

  16. 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

    NASA Astrophysics Data System (ADS)

    Saravanan, S.; Balachandran, V.

    2014-09-01

    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.

  17. 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

  18. Analog Computer Laboratory with Biological Examples.

    ERIC Educational Resources Information Center

    Strebel, Donald E.

    1979-01-01

    The use of biological examples in teaching applications of the analog computer is discussed and several examples from mathematical ecology, enzyme kinetics, and tracer dynamics are described. (Author/GA)

  19. 14 CFR Appendix - Example of SIFL Adjustment

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... POLICY STATEMENTS STATEMENTS OF GENERAL POLICY Policies Relating to Rates and Tariffs Treatment of deferred Federal income taxes for rate purposes. Pt. 399, Subpt. C, Example Example of SIFL Adjustment [Methodology for...

  20. 14 CFR Appendix - Example of SIFL Adjustment

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... POLICY STATEMENTS STATEMENTS OF GENERAL POLICY Policies Relating to Rates and Tariffs Treatment of deferred Federal income taxes for rate purposes. Pt. 399, Subpt. C, Example Example of SIFL Adjustment [Methodology for...

  1. 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....

  2. 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....

  3. 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....

  4. Basic examples: Interactive Tutorial about Diffraction

    NSDL National Science Digital Library

    TH. Proffen

    Using images and text, this site from the University of Wuertzburg employs basic examples to familiarize students with the concept of structure simulations and Fourier transforms. The Fourier transforms of single atoms and small groups of atoms are calculated in one and two dimensions. Users can work through the examples first and then move on to the interactive simulation, or try running the simulations first and then verify their findings using the examples. Also included are links to interactive examples of diffraction.

  5. A Photometric and Spectroscopic Study of Dwarf and Giant Galaxies in the Coma Cluster. II. Spectroscopic Observations

    Microsoft Academic Search

    Bahram Mobasher; Terry J. Bridges; Dave Carter; Bianca M. Poggianti; Y. Komiyama; N. Kashikawa; M. Doi; M. Iye; S. Okamura; M. Sekiguchi; K. Shimasaku; M. Yagi; N. Yasuda

    2001-01-01

    This is the second paper in a series studying the photometric and spectroscopic properties of galaxies of different luminosities in the Coma Cluster. We present the sample selection, spectroscopic observations, and completeness functions. To study the spectral properties of galaxies as a function of their local environment, two fields were selected for spectroscopic observations to cover both the core (Coma

  6. 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.

  7. Copy to contiguous example using C descriptor

    SciTech Connect

    Rasmussen, Craig E [Los Alamos National Laboratory

    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.

  8. EAGER: programming repetitive tasks by example

    Microsoft Academic Search

    Allen Cypher

    1991-01-01

    Eager is a Programming by Example system for the HyperCard environment. It constantly monitors the user's activities, and when it detects an iterative pattern, it writes a program to complete the iteration. Programming by Example systems create generalized programs from examples provided by the user. They are faced with the problem of how to display these abstract procedures. Eager utilizes

  9. 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

  10. 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.

  11. WR 35a: A new double-lined spectroscopic binary

    NASA Astrophysics Data System (ADS)

    Gamen, R.; Collado, A.; Barbá, R.; Chené, A.-N.; St-Louis, N.

    2014-02-01

    Aims: We present the first orbital solution for the Wolf-Rayet star, WR 35a, that was discovered by a spectroscopic monitoring of faint WN-type stars. Methods: Spectral features of two different components were identified, and thus a method of disentangling the individual spectra of both components was applied. Radial velocities were determined for each component in the binary system. Results: The orbital solution and component properties of the system were derived. We determined that WR 35a is composed of a WN6 star with a O8.5 V companion orbiting at a 41.90-day period. Table 2 is available in electronic form at http://www.aanda.org

  12. Spectroscopic variability of two Oe stars

    NASA Astrophysics Data System (ADS)

    Rauw, G.; Morel, T.; Nazé, Y.; Eversberg, T.; Alves, F.; Arnold, W.; Bergmann, T.; Correia Viegas, N. G.; Fahed, R.; Fernando, A.; González-Pérez, J. N.; Gouveia Carreira, L. F.; Hempelmann, A.; Hunger, T.; Knapen, J. H.; Leadbeater, R.; Marques Dias, F.; Mittag, M.; Moffat, A. F. J.; Reinecke, N.; Ribeiro, J.; Romeo, N.; Sánchez Gallego, J.; Dos Santos, E. M.; Schanne, L.; Schmitt, J. H. M. M.; Schröder, K.-P.; Stahl, O.; Stober, Ba.; Stober, Be.; Vollmann, K.

    2015-03-01

    Context. The two Oe stars HD 45 314 and HD 60 848 have recently been found to exhibit very different X-ray properties: whilst HD 60 848 has an X-ray spectrum and the emission level typical of most OB stars, HD 45 314 features a much harder and brighter X-ray emission, making it a so-called ? Cas analogue. Aims: Monitoring the optical spectra could provide hints towards the origin of these very different behaviours. Methods: We analyse a large set of spectroscopic observations of HD 45 314 and HD 60 848, extending over 20 years. We further attempt to fit the H? line profiles of both stars with a simple model of emission line formation in a Keplerian disk. Results: Strong variations in the strengths of the H?, H?, and He i ? 5876 emission lines are observed for both stars. In the case of HD 60 848, we find a time lag between the variations in the equivalent widths of these lines, which is currently not understood. The emission lines are double peaked with nearly identical strengths of the violet and red peaks. The H? profile of this star can be successfully reproduced by our model of a disk seen under an inclination of 30°. In the case of HD 45 314, the emission lines are highly asymmetric and display strong line profile variations. We find a major change in behaviour between the 2002 outburst and the one observed in 2013. This concerns both the relationship between the equivalent widths of the various lines and their morphologies at maximum strength (double-peaked in 2002 versus single-peaked in 2013). Our simple disk model fails to reproduce the observed H? line profiles of HD 45 314. Conclusions: Our results further support the interpretation that Oe stars do have decretion disks similar to those of Be stars. Whilst the emission lines of HD 60 848 are explained well by a disk with a Keplerian velocity field, the disk of HD 45 314 seems to have a significantly more complex velocity field that could be another signature of the phenomenon that produces its peculiar X-ray emission.

  13. Spectroscopic Ellipsometry of Palladium Thin Films.

    NASA Astrophysics Data System (ADS)

    Sullivan, Brian Thomas

    Spectroscropic ellipsometry is a nondestructive, ambient surface analysis technique for studying surfaces, interfaces and thin films. To take advantage of this method an automatic spectroscopic ellipsometer was designed and constructed for the microstructural characterization of thin films. This high precision instrument is capable of measuring in real-time the optical properties of bulk or thin film materials over the visible-UV region (1.5 -6.0 eV). The microstructure of thin films can then be determined from an effective medium analysis of the spectroellipsometric data to investigate how the film morphology is influenced by the film preparation conditions. In this thesis the pseudodielectric function of palladium films prepared by dc planar magentron sputtering was measured while the substrate temperature, argon partial pressure and rf-induced substrate bias were varied independently during deposition. Through spectroellipsometry, the evolution of the microstructure of the films was correlated to the changing deposition environment. The film data are in excellent agreement with the effective medium theory of Sen, Scala, and Cohen, relevant for a random coated-particle microstructure where the grains are optically isolated from each other, and which had been previously applied to only rhodium films. A microstructural analysis indicated a general trend towards increased porosity and microroughness of the films with higher argon pressures and substrate temperatures. The films deposited above a transition pressure of 15 mTorr were best described optically by a random coated -particle microstructure and electron microscopy confirmed the isolation of grains by void boundaries. With increasing rf-induced substrate biasing, the Pd film microstructure was modified in a manner similar to that obtained by varying the substrate temperature alone. The measured deposition rate while bias sputtering was significantly higher than that expected based upon the measured resputtering rate and several mechanisms were proposed to account for the enhancement in the deposition rate. The films were best characterized by a 2-dimensional isotropy which was supported by the columnar nature of the films observed by electron microscopy. Finally, the dielectric function of the "best" palladium film was compared to optical constants of Pd previously reported in the literature for bulk and thin film specimens.

  14. Spectroscopic ellipsometry data analysis: Measured vs. calculated quantities

    SciTech Connect

    Jellison, G.E. Jr.

    1997-05-01

    Spectroscopic ellipsometry is a very powerful technique for optical characterization of thin-film and bulk materials, but the technique measures functions of complex reflection coefficients, which are usually not of interest per se. The interesting characteristics such as film thickness, surface roughness thickness, and optical functions can be determined only by modeling the near-surface region of the sample. However, the measured quantities are not equivalent to those determined from the modeling. Ellipsometry measurements determine elements of the sample Mueller matrix, but the usual result of modeling calculations are elements of the sample. Often this difference is academic, but if the sample depolarizes the light, it is not. Ellipsometry calculations also include methods for determining the optical functions of materials. Data for bulk materials are usually accurate for substrates, but are not appropriate for most thin films. Therefore, reasonable parameterizations are quite useful in performing spectroscopic ellipsometry data analysis. Recently, there has been an increased interest in anisotropic materials, both in thin-film and bulk form. A generalized procedure will be presented for calculating the elements of the Jones matrix for any number of layers, any one of which may or may not be uniaxial.

  15. Novel dipodal Schiff base compounds: Synthesis, characterization and spectroscopic studies

    NASA Astrophysics Data System (ADS)

    Obali, Aslihan Yilmaz; Ucan, Halil Ismet

    2015-02-01

    Two novel dipodal Schiff base compounds 1,2-benzyloxy-bis-[2-(benzylideneamino)phenol, L1 and 1,2-benzyloxy-bis[3-(benzylideneamino)pyridine], L2 were synthesized. Their sensing actions were confirmed by UV-Vis absorbance and emission spectroscopic studies in presence of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Sn(II), Cd(II) and Pb(II) in methanol medium (1 × 10-4 M). It was found that the dipodal compounds can selectively bind to Cu(II) and Pb(II) metal ions with a significant change in its emission and absorption spectra, while the addition of other metal ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Sn(II), Cd(II) and Pb(II)) produces insignificant or minor changes. The host-guest complexes formed were determined by Job's plot method. As a chemosensor, L1 and L2 dipodal Schiff base compounds shows a specific selectivity towards Cu(II) and Pb(II) ions in according to all spectroscopic data.

  16. 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.

  17. Three-dimensional spherical analyses of cosmological spectroscopic surveys

    NASA Astrophysics Data System (ADS)

    Nicola, Andrina; Refregier, Alexandre; Amara, Adam; Paranjape, Aseem

    2014-09-01

    Spectroscopic redshift surveys offer great prospects for constraining the dark sector in cosmology. Future surveys will however be both deep and wide and will thus require an analysis in three-dimensional spherical geometry. We review and compare several methods which have been proposed in the literature for this purpose, focusing in particular on implementations of the spherical harmonic tomography (SHT) power spectrum Clij and the spherical Fourier Bessel (SFB) power spectrum Cl(k ,k'). Using a Fisher analysis, we compare the forecasted constraints on cosmological parameters using these statistics. These constraints typically rely on approximations such as the Limber approximation and make specific choices in the numerical implementation of each statistic. Using a series of toy models, we explore the applicability of these approximations and study the sensitivity of the SHT and SFB statistics to the details of their implementation. In particular, we show that overlapping redshift bins may improve cosmological constraints using the SHT statistic when the number of bins is small, and that the SFB constraints are quite robust to changes in the assumed distance-redshift relation. We also find that the SHT can be tailored to be more sensitive to modes at redshifts close to the survey boundary, while the SFB appears better suited to capture information beyond the smooth shape of the power spectrum. In this context, we discuss the pros and cons of the different techniques and their impact on the design and analysis of future wide field spectroscopic surveys.

  18. 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.

  19. 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.

  20. Determination of elements in algae by different atomic spectroscopic methods

    Microsoft Academic Search

    Anna Csikkel-Szolnoki; Mária Báthori; Gerald Blunden

    2000-01-01

    The chemistry of substances derived from plants has received a great deal of attention in the last several decades. Today, natural products and their synthetic analogs also play an important role in the pharmaceutical and food industry. Several interesting reviews on algae were published in the last 10 years. Algae, especially the red algae, are very helpful in every day