Spectroscopic properties for identifying sapphire samples from Ban Bo Kaew, Phrae Province, Thailand

NASA Astrophysics Data System (ADS)

Mogmued, J.; Monarumit, N.; Won-in, K.; Satitkune, S.

2017-09-01

Gemstone commercial is a high revenue for Thailand especially ruby and sapphire. Moreover, Phrae is a potential gem field located in the northern part of Thailand. The studies of spectroscopic properties are mainly to identify gemstone using advanced techniques (e.g. UV-Vis-NIR spectrophotometry, FTIR spectrometry and Raman spectroscopy). Typically, UV-Vis-NIR spectrophotometry is a technique to study the cause of color in gemstones. FTIR spectrometry is a technique to study the functional groups in gem-materials. Raman pattern can be applied to identify the mineral inclusions in gemstones. In this study, the natural sapphires from Ban Bo Kaew were divided into two groups based on colors including blue and green. The samples were analyzed by UV-Vis-NIR spectrophotometer, FTIR spectrometer and Raman spectroscope for studying spectroscopic properties. According to UV-Vis-NIR spectra, the blue sapphires show higher Fe3+/Ti4+ and Fe2+/Fe3+ absorption peaks than those of green sapphires. Otherwise, green sapphires display higher Fe3+/Fe3+ absorption peaks than blue sapphires. The FTIR spectra of both blue and green sapphire samples show the absorption peaks of -OH,-CH and CO2. The mineral inclusions such as ferrocolumbite and rutile in sapphires from this area were observed by Raman spectroscope. The spectroscopic properties of sapphire samples from Ban Bo Kaew, Phrae Province, Thailand are applied to be the specific evidence for gemstone identification.

Pollution Police: How to Determine Spectroscopic Selection Rules

ERIC Educational Resources Information Center

Selco, Jodye I.; Beery, Janet

2004-01-01

Students employ mathematics and physical chemistry in a project called Pollution Police to establish spectroscopic selection rules, and apply them to detect environmental contaminants from infrared spectra. This interdisciplinary project enables students to gain multiple information on molecular symmetry, and its role in the development of…

Flipping the Switch: Fast Photoisomerization in a Confined Environment.

PubMed

Williams, Derek E; Martin, Corey R; Dolgopolova, Ekaterina A; Swifton, Anton; Godfrey, Danielle C; Ejegbavwo, Otega A; Pellechia, Perry J; Smith, Mark D; Shustova, Natalia B

2018-05-28

Stimuli-responsive materials are vital for addressing emerging demands in the advanced technology sector as well as current industrial challenges. Here, we report for the first time that coordinative integration of photoresponsive building blocks possessing photochromic spiropyran and diarylethene moieties within a rigid scaffold of metal-organic frameworks (MOFs) could control photophysics; in particular, cycloreversion kinetics with the level of control, which is not accessible in the solid state or solution. On the series of photoactive materials, we demonstrated for the first time that photoisomerization rates of photochromic compounds could be tuned within almost two orders of magnitude. Moreover, cycloreversion rates of photoresponsive derivatives could be modulated as a function of the framework structure. Furthermore, through MOF engineering we were able to achieve complete isomerization for coordinatively immobilized spiropyran derivatives, typically exhibiting limited photoswitching behavior in the solid state. For instance, spectroscopic analysis revealed that the novel monosubstituted spiropyran derivative grafted to the backbone of the MOF pillar exhibits a remarkable photoisomerization rate of 0.16 s-1, typical for cycloreversion in solution. We also applied the acquired fundamental principles towards mapping of changes in material properties, which could provide a pathway for monitoring material aging or structural deterioration.

A General Model of Sensitized Luminescence in Lanthanide-Based Coordination Polymers and Metal-Organic Framework Materials.

PubMed

Einkauf, Jeffrey D; Clark, Jessica M; Paulive, Alec; Tanner, Garrett P; de Lill, Daniel T

2017-05-15

Luminescent lanthanides containing coordination polymers and metal-organic frameworks hold great potential in many applications due to their distinctive spectroscopic properties. While the ability to design coordination polymers for specific functions is often mentioned as a major benefit bestowed on these compounds, the lack of a meaningful understanding of the luminescence in lanthanide coordination polymers remains a significant challenge toward functional design. Currently, the study of these compounds is based on the antenna effect as derived from molecular systems, where organic antennae are used to facilitate lanthanide-centered luminescence. This molecular-based approach does not take into account the unique features of extended network solids, particularly the formation of band structure. While guidelines for the antenna effect are well established, they require modification before being applied to coordination polymers. A series of nine coordination polymers with varying topologies and organic linkers were studied to investigate the accuracy of the antenna effect in coordination polymer systems. By comparing a molecular-based approach to a band-based one, it was determined that the band structure that occurs in aggregated organic solids needs to be considered when evaluating the luminescence of lanthanide coordination polymers.

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

NASA Astrophysics Data System (ADS)

Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

2015-05-01

The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).

How reliably can a material be classified as a nanomaterial? Available particle-sizing techniques at work

NASA Astrophysics Data System (ADS)

Babick, Frank; Mielke, Johannes; Wohlleben, Wendel; Weigel, Stefan; Hodoroaba, Vasile-Dan

2016-06-01

Currently established and projected regulatory frameworks require the classification of materials (whether nano or non-nano) as specified by respective definitions, most of which are based on the size of the constituent particles. This brings up the question if currently available techniques for particle size determination are capable of reliably classifying materials that potentially fall under these definitions. In this study, a wide variety of characterisation techniques, including counting, fractionating, and spectroscopic techniques, has been applied to the same set of materials under harmonised conditions. The selected materials comprised well-defined quality control materials (spherical, monodisperse) as well as industrial materials of complex shapes and considerable polydispersity. As a result, each technique could be evaluated with respect to the determination of the number-weighted median size. Recommendations on the most appropriate and efficient use of techniques for different types of material are given.

Spectroscopic approach for dynamic bioanalyte tracking with minimal concentration information

NASA Astrophysics Data System (ADS)

Spegazzini, Nicolas; Barman, Ishan; Dingari, Narahara Chari; Pandey, Rishikesh; Soares, Jaqueline S.; Ozaki, Yukihiro; Dasari, Ramachandra Rao

2014-11-01

Vibrational spectroscopy has emerged as a promising tool for non-invasive, multiplexed measurement of blood constituents - an outstanding problem in biophotonics. Here, we propose a novel analytical framework that enables spectroscopy-based longitudinal tracking of chemical concentration without necessitating extensive a priori concentration information. The principal idea is to employ a concentration space transformation acquired from the spectral information, where these estimates are used together with the concentration profiles generated from the system kinetic model. Using blood glucose monitoring by Raman spectroscopy as an illustrative example, we demonstrate the efficacy of the proposed approach as compared to conventional calibration methods. Specifically, our approach exhibits a 35% reduction in error over partial least squares regression when applied to a dataset acquired from human subjects undergoing glucose tolerance tests. This method offers a new route at screening gestational diabetes and opens doors for continuous process monitoring without sample perturbation at intermediate time points.

Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

NASA Astrophysics Data System (ADS)

Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

2017-04-01

The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

Selection biases in empirical p(z) methods for weak lensing

DOE PAGES

Gruen, D.; Brimioulle, F.

2017-02-23

To measure the mass of foreground objects with weak gravitational lensing, one needs to estimate the redshift distribution of lensed background sources. This is commonly done in an empirical fashion, i.e. with a reference sample of galaxies of known spectroscopic redshift, matched to the source population. In this paper, we develop a simple decision tree framework that, under the ideal conditions of a large, purely magnitude-limited reference sample, allows an unbiased recovery of the source redshift probability density function p(z), as a function of magnitude and colour. We use this framework to quantify biases in empirically estimated p(z) caused bymore » selection effects present in realistic reference and weak lensing source catalogues, namely (1) complex selection of reference objects by the targeting strategy and success rate of existing spectroscopic surveys and (2) selection of background sources by the success of object detection and shape measurement at low signal to noise. For intermediate-to-high redshift clusters, and for depths and filter combinations appropriate for ongoing lensing surveys, we find that (1) spectroscopic selection can cause biases above the 10 per cent level, which can be reduced to ≈5 per cent by optimal lensing weighting, while (2) selection effects in the shape catalogue bias mass estimates at or below the 2 per cent level. Finally, this illustrates the importance of completeness of the reference catalogues for empirical redshift estimation.« less

Neutron Spectroscopic Factors from Transfer Reactions

NASA Astrophysics Data System (ADS)

Lee, Jenny; Tsang, M. B.

2007-05-01

We have extracted the ground state to ground state neutron spectroscopic factors for 80 nuclei ranging in Z from 3 to 24 by analyzing the past measurements of the angular distributions from (d,p) and (p,d) reactions. We demonstrate an approach that provides systematic and consistent values with a minimum of assumptions. A three-body model with global optical potentials and standard geometry of n-potential is applied. For the 60 nuclei where modern shell model calculations are available, such analysis reproduces, to within 20%, the experimental spectroscopic factors for most nuclei. If we constraint the nucleon-target optical potential and the geometries of the bound neutron-wave function with the modern Hartree-Fock calculations, our deduced neutron spectroscopic factors are reduced by 30% on average.

IR spectroscopic studies in microchannel structures

NASA Astrophysics Data System (ADS)

Guber, A. E.; Bier, W.

1998-06-01

By means of the various microengineering methods available, microreaction systems can be produced among others. These microreactors consist of microchannels, where chemical reactions take place under defined conditions. For optimum process control, continuous online analytics is envisaged in the microchannels. For this purpose, a special analytical module has been developed. It may be applied for IR spectroscopic studies at any point of the microchannel.

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.

In Situ Monitoring of the Mechanosynthesis of the Archetypal Metal-Organic Framework HKUST-1: Effect of Liquid Additives on the Milling Reactivity.

PubMed

Stolar, Tomislav; Batzdorf, Lisa; Lukin, Stipe; Žilić, Dijana; Motillo, Cristina; Friščić, Tomislav; Emmerling, Franziska; Halasz, Ivan; Užarević, Krunoslav

2017-06-05

We have applied in situ monitoring of mechanochemical reactions by high-energy synchrotron powder X-ray diffraction to study the role of liquid additives on the mechanochemical synthesis of the archetypal metal-organic framework (MOF) HKUST-1, which was one of the first and is still among the most widely investigated MOF materials to be synthesized by solvent-free procedures. It is shown here how the kinetics and mechanisms of the mechanochemical synthesis of HKUST-1 can be influenced by milling conditions and additives, yielding on occasion two new and previously undetected intermediate phases containing a mononuclear copper core, and that finally rearrange to form the HKUST-1 architecture. On the basis of in situ data, we were able to tune and direct the milling reactions toward the formation of these intermediates, which were isolated and characterized by spectroscopic and structural means and their magnetic properties compared to those of HKUST-1. The results have shown that despite the relatively large breadth of analysis available for such widely investigated materials as HKUST-1, in situ monitoring of milling reactions can help in the detection and isolation of new materials and to establish efficient reaction conditions for the mechanochemical synthesis of porous MOFs.

NOSD-1000, the high-temperature nitrous oxide spectroscopic databank

NASA Astrophysics Data System (ADS)

Tashkun, S. A.; Perevalov, V. I.; Lavrentieva, N. N.

2016-07-01

We present a high-temperature version, NOSD-1000, of the nitrous oxide spectroscopic databank. The databank contains the line parameters (positions, intensities, air- and self-broadened half-widths and coefficients of temperature dependence of air- and self-broadened half-widths) of the most abundant isotopologue 14N216O of the nitrous oxide molecule. The reference temperature is Tref=1000 K and the intensity cutoff is Icut=10-25 cm-1/(molecule cm-2). More than 1.4 million lines covering the 260-8310 cm-1 spectral range are included in NOSD-1000. The databank has been generated within the framework of the method of effective operators and based on the global fittings of spectroscopic parameters (parameters of the effective Hamiltonian and effective dipole moment operators) to observed data collected from the literature. Line-by-line simulation of a medium-resolution high-temperature (T=873 K) spectrum has been performed in order to validate the databank. NOSD-1000 is freely accessible via the Internet.

Spectroscopic factors in the N =20 island of inversion: The Nilsson strong-coupling limit

NASA Astrophysics Data System (ADS)

Macchiavelli, A. O.; Crawford, H. L.; Campbell, C. M.; Clark, R. M.; Cromaz, M.; Fallon, P.; Jones, M. D.; Lee, I. Y.; Richard, A. L.; Salathe, M.

2017-11-01

Spectroscopic factors, extracted from one-neutron knockout and Coulomb dissociation reactions, for transitions from the ground state of 33Mg to the ground-state rotational band in 32Mg, and from 32Mg to low-lying negative-parity states in 31Mg, are interpreted within the rotational model. Associating the ground state of 33Mg and the negative-parity states in 31Mg with the 3/2 [321 ] Nilsson level, the strong coupling limit gives simple expressions that relate the amplitudes (Cj ℓ) of this wave function with the measured cross sections and derived spectroscopic factors (Sj ℓ). To obtain a consistent agreement with the data within this framework, we find that one requires a modified 3/2 [321 ] wave function with an increased contribution from the spherical 2 p3 /2 orbit as compared to a standard Nilsson calculation. This is consistent with the findings of large-scale shell model calculations and can be traced to weak binding effects that lower the energy of low-ℓ orbitals.

PMMA and polystyrene films modification under ion implantation studied by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Leontyev, A. V.; Kovalev, V. I.; Khomich, A. V.; Komarov, Fadei F.; Grigoryev, V. V.; Kamishan, A. S.

2004-05-01

We have applied spectroscopic ellipsometry with binary polarization modulation to study the refractive index n(λ) and extinction coefficient k(λ) spectra of as-deposited and irradiated with nitrogen ions polymethylmethacrylate (PMMA) and polystyrene (PS) films in 300-1030 nm range. The results of performed investigation confirmed the possibility and estimate restrictions of the ion implantation for local change the refractive index of polymeric materials.

Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).

PubMed

Arsovski, Violeta M; Božić, Bojan Đ; Mirković, Jelena M; Vitnik, Vesna D; Vitnik, Željko J; Petrović, Slobodan D; Ušćumlić, Gordana S; Mijin, Dušan Ž

2015-09-01

To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data ((1)H and (13)C NMR chemical shifts as well as FT-IR absorption frequency) applied to N,N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N,N'-bisarylmalonamides are prominent candidates for model molecules.

Mitigating fringing in discrete frequency infrared imaging using time-delayed integration

PubMed Central

Ran, Shihao; Berisha, Sebastian; Mankar, Rupali; Shih, Wei-Chuan; Mayerich, David

2018-01-01

Infrared (IR) spectroscopic microscopes provide the potential for label-free quantitative molecular imaging of biological samples, which can be used to aid in histology, forensics, and pharmaceutical analysis. Most IR imaging systems use broadband illumination combined with a spectrometer to separate the signal into spectral components. This technique is currently too slow for many biomedical applications such as clinical diagnosis, primarily due to the availability of bright mid-infrared sources and sensitive MCT detectors. There has been a recent push to increase throughput using coherent light sources, such as synchrotron radiation and quantum cascade lasers. While these sources provide a significant increase in intensity, the coherence introduces fringing artifacts in the final image. We demonstrate that applying time-delayed integration in one dimension can dramatically reduce fringing artifacts with minimal alterations to the standard infrared imaging pipeline. The proposed technique also offers the potential for less expensive focal plane array detectors, since linear arrays can be more readily incorporated into the proposed framework. PMID:29552416

Relation between Raman backscattering from droplets and bulk water: Effect of refractive index dispersion

NASA Astrophysics Data System (ADS)

Plakhotnik, Taras; Reichardt, Jens

2018-03-01

A theoretical framework is presented that permits investigations of the relation between inelastic backscattering from microparticles and bulk samples of Raman-active materials. It is based on the Lorentz reciprocity theorem and no fundamental restrictions concerning the microparticle shape apply. The approach provides a simple and intuitive explanation for the enhancement of the differential backscattering cross-section in particles in comparison to bulk. The enhancement factor for scattering of water droplets in the diameter range from 0 to 60 μm (vitally important for the a priori measurement of liquid water content of warm clouds with spectroscopic Raman lidars) is about a factor of 1.2-1.6 larger (depending on the size of the sphere) than an earlier study has shown. The numerical calculations are extended to 1000 μm and demonstrate that dispersion of the refractive index of water becomes an important factor for spheres larger than 100 μm. The physics of the oscillatory phenomena predicted by the simulations is explained.

Pseudo-conformer models for linear molecules: Joint treatment of spectroscopic, electron diffraction and ab initio data for the C3O2 molecule

NASA Astrophysics Data System (ADS)

Tarasov, Yury I.; Kochikov, Igor V.

2018-06-01

Dynamic analysis of the molecules with large-amplitude motions (LAM) based on the pseudo-conformer approach has been successfully applied to various molecules. Floppy linear molecules present a special class of molecular structures that possess a pair of conjugate LAM coordinates but allow one-dimensional treatment. In this paper, previously developed treatment for the semirigid molecules is applied to the carbon suboxide molecule. This molecule characterized by the extremely large CCC bending has been thoroughly investigated by spectroscopic and ab initio methods. However, the earlier electron diffraction investigations were performed within a static approach, obtaining thermally averaged parameters. In this paper we apply a procedure aimed at obtaining the short list of self-consistent reference geometry parameters of a molecule, while all thermally averaged parameters are calculated based on reference geometry, relaxation dependencies and quadratic and cubic force constants. We show that such a model satisfactorily describes available electron diffraction evidence with various QC bending potential energy functions when r.m.s. CCC angle is in the interval 151 ± 2°. This leads to a self-consistent molecular model satisfying spectroscopic and GED data. The parameters for linear reference geometry have been defined as re(CO) = 1.161(2) Å and re(CC) = 1.273(2) Å.

Characterization of plasmonic effects in thin films and metamaterials using spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Oates, T. W. H.; Wormeester, H.; Arwin, H.

2011-12-01

In this article, spectroscopic ellipsometry studies of plasmon resonances at metal-dielectric interfaces of thin films are reviewed. We show how ellipsometry provides valuable non-invasive amplitude and phase information from which one can determine the effective dielectric functions, and how these relate to the material nanostructure and define exactly the plasmonic characteristics of the system. There are three related plasmons that are observable using spectroscopic ellipsometry; volume plasmon resonances, surface plasmon polaritons and particle plasmon resonances. We demonstrate that the established method of exploiting surface plasmon polaritons for chemical and biological sensing may be enhanced using the ellipsometric phase information and provide a comprehensive theoretical basis for the technique. We show how the particle and volume plasmon resonances in the ellipsometric spectra of nanoparticle films are directly related to size, surface coverage and constituent dielectric functions of the nanoparticles. The regularly observed splitting of the particle plasmon resonance is theoretically described using modified effective medium theories within the framework of ellipsometry. We demonstrate the wealth of information available from real-time in situ spectroscopic ellipsometry measurements of metal film deposition, including the evolution of the plasmon resonances and percolation events. Finally, we discuss how generalized and Mueller matrix ellipsometry hold great potential for characterizing plasmonic metamaterials and sub-wavelength hole arrays.

A Fully Customized Baseline Removal Framework for Spectroscopic Applications.

PubMed

Giguere, Stephen; Boucher, Thomas; Carey, C J; Mahadevan, Sridhar; Dyar, M Darby

2017-07-01

The task of proper baseline or continuum removal is common to nearly all types of spectroscopy. Its goal is to remove any portion of a signal that is irrelevant to features of interest while preserving any predictive information. Despite the importance of baseline removal, median or guessed default parameters are commonly employed, often using commercially available software supplied with instruments. Several published baseline removal algorithms have been shown to be useful for particular spectroscopic applications but their generalizability is ambiguous. The new Custom Baseline Removal (Custom BLR) method presented here generalizes the problem of baseline removal by combining operations from previously proposed methods to synthesize new correction algorithms. It creates novel methods for each technique, application, and training set, discovering new algorithms that maximize the predictive accuracy of the resulting spectroscopic models. In most cases, these learned methods either match or improve on the performance of the best alternative. Examples of these advantages are shown for three different scenarios: quantification of components in near-infrared spectra of corn and laser-induced breakdown spectroscopy data of rocks, and classification/matching of minerals using Raman spectroscopy. Software to implement this optimization is available from the authors. By removing subjectivity from this commonly encountered task, Custom BLR is a significant step toward completely automatic and general baseline removal in spectroscopic and other applications.

VizieR Online Data Catalog: GOODS-MUSIC sample: multicolour catalog (Grazian+, 2006)

NASA Astrophysics Data System (ADS)

Grazian, A.; Fontana, A.; de Santis, C.; Nonino, M.; Salimbeni, S.; Giallongo, E.; Cristiani, S.; Gallozzi, S.; Vanzella, E.

2006-02-01

The GOODS-MUSIC multi-wavelength catalog provides photometric and spectroscopic information for galaxies in the GOODS Southern field. It includes two U images obtained with the ESO 2.2m telescope and one U band image from VLT-VIMOS, the ACS-HST images in four optical (B,V,i,z) bands, the VLT-ISAAC J, H, and Ks bands as well as the Spitzer images in at 3.5, 4.5, 5.8, and 8 micron. Most of these images have been made publicly available in the coadded version by the GOODS team, while the U band data were retrieved in raw format and reduced by our team. We also collected all the available spectroscopic information from public spectroscopic surveys and cross-correlated the spectroscopic redshifts with our photometric catalog. For the unobserved fraction of the objects, we applied our photometric redshift code to obtain well-calibrated photometric redshifts. The final catalog is made up of 14847 objects, with at least 72 known stars, 68 AGNs, and 928 galaxies with spectroscopic redshift (668 galaxies with reliable redshift determination). (3 data files).

Metal–organic and covalent organic frameworks as single-site catalysts

PubMed Central

Rogge, S. M. J.; Bavykina, A.; Hajek, J.; Garcia, H.; Olivos-Suarez, A. I.; Sepúlveda-Escribano, A.; Vimont, A.; Clet, G.; Bazin, P.; Kapteijn, F.

2017-01-01

Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are spatially separated in a given solid and, ideally, structurally identical. In this review, the potential of metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) as platforms for the development of heterogeneous single-site catalysts is reviewed thoroughly. In the first part of this article, synthetic strategies and progress in the implementation of such sites in these two classes of materials are discussed. Because these solids are excellent playgrounds to allow a better understanding of catalytic functions, we highlight the most important recent advances in the modelling and spectroscopic characterization of single-site catalysts based on these materials. Finally, we discuss the potential of MOFs as materials in which several single-site catalytic functions can be combined within one framework along with their potential as powerful enzyme-mimicking materials. The review is wrapped up with our personal vision on future research directions. PMID:28338128

Silver-induced reconstruction of an adeninate-based metal-organic framework for encapsulation of luminescent adenine-stabilized silver clusters.

PubMed

Jonckheere, Dries; Coutino-Gonzalez, Eduardo; Baekelant, Wouter; Bueken, Bart; Reinsch, Helge; Stassen, Ivo; Fenwick, Oliver; Richard, Fanny; Samorì, Paolo; Ameloot, Rob; Hofkens, Johan; Roeffaers, Maarten B J; De Vos, Dirk E

2016-05-21

Bright luminescent silver-adenine species were successfully stabilized in the pores of the MOF-69A (zinc biphenyldicarboxylate) metal-organic framework, starting from the intrinsically blue luminescent bio-MOF-1 (zinc adeninate 4,4'-biphenyldicarboxylate). Bio-MOF-1 is transformed to the MOF-69A framework by selectively leaching structural adenine linkers from the original framework using silver nitrate solutions in aqueous ethanol. Simultaneously, bright blue-green luminescent silver-adenine clusters are formed inside the pores of the recrystallized MOF-69A matrix in high local concentrations. The structural transition and concurrent changes in optical properties were characterized using a range of structural, physicochemical and spectroscopic techniques (steady-state and time-resolved luminescence, quantum yield determination, fluorescence microscopy). The presented results open new avenues for exploring the use of MOFs containing luminescent silver clusters for solid-state lighting and sensor applications.

Intercalation of Coordinatively Unsaturated Fe(III) Ion within Interpenetrated Metal-Organic Framework MOF-5.

PubMed

Holmberg, Rebecca J; Burns, Thomas; Greer, Samuel M; Kobera, Libor; Stoian, Sebastian A; Korobkov, Ilia; Hill, Stephen; Bryce, David L; Woo, Tom K; Murugesu, Muralee

2016-06-01

Coordinatively unsaturated Fe(III) metal sites were successfully incorporated into the iconic MOF-5 framework. This new structure, Fe(III) -iMOF-5, is the first example of an interpenetrated MOF linked through intercalated metal ions. Structural characterization was performed with single-crystal and powder XRD, followed by extensive analysis by spectroscopic methods and solid-state NMR, which reveals the paramagnetic ion through its interaction with the framework. EPR and Mössbauer spectroscopy confirmed that the intercalated ions were indeed Fe(III) , whereas DFT calculations were employed to ascertain the unique pentacoordinate architecture around the Fe(III) ion. Interestingly, this is also the first crystallographic evidence of pentacoordinate Zn(II) within the MOF-5 SBU. This new MOF structure displays the potential for metal-site addition as a framework connector, thus creating further opportunity for the innovative development of new MOF materials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A nearly on-axis spectroscopic system for simultaneously measuring UV-visible absorption and X-ray diffraction in the SPring-8 structural genomics beamline.

PubMed

Sakaguchi, Miyuki; Kimura, Tetsunari; Nishida, Takuma; Tosha, Takehiko; Sugimoto, Hiroshi; Yamaguchi, Yoshihiro; Yanagisawa, Sachiko; Ueno, Go; Murakami, Hironori; Ago, Hideo; Yamamoto, Masaki; Ogura, Takashi; Shiro, Yoshitsugu; Kubo, Minoru

2016-01-01

UV-visible absorption spectroscopy is useful for probing the electronic and structural changes of protein active sites, and thus the on-line combination of X-ray diffraction and spectroscopic analysis is increasingly being applied. Herein, a novel absorption spectrometer was developed at SPring-8 BL26B2 with a nearly on-axis geometry between the X-ray and optical axes. A small prism mirror was placed near the X-ray beamstop to pass the light only 2° off the X-ray beam, enabling spectroscopic analysis of the X-ray-exposed volume of a crystal during X-ray diffraction data collection. The spectrometer was applied to NO reductase, a heme enzyme that catalyzes NO reduction to N2O. Radiation damage to the heme was monitored in real time during X-ray irradiation by evaluating the absorption spectral changes. Moreover, NO binding to the heme was probed via caged NO photolysis with UV light, demonstrating the extended capability of the spectrometer for intermediate analysis.

Spectroscopic detection of the blanch response at the heel of the foot: a possible diagnostic for stage I pressure ulcers

NASA Astrophysics Data System (ADS)

Kohlenberg, Elicia M.; Zanca, Jeanne; Brienza, David M.; Levasseur, Michelle A.; Sowa, Michael G.

2005-09-01

Pressure ulcers (sores) can occur when there is constant pressure being applied to tissue for extended periods of time. Immobile people are particularly prone to this problem. Ideally, pressure damage is detected at an early stage, pressure relief is applied and the pressure ulcer is averted. One of the hallmarks of pressure damaged skin is an obliterated blanch response due to compromised microcirculation near the surface of the skin. Visible reflectance spectroscopy can noninvasively probe the blood circulation of the upper layers of skin by measuring the electronic transitions arising from hemoglobin, the primary oxygen carrying protein in blood. A spectroscopic test was developed on a mixed population of 30 subjects to determine if the blanch response could be detected in healthy skin with high sensitivity and specificity regardless of the pigmentation of the skin. Our results suggest that a spectroscopic based blanch response test can accurately detect the blanching of healthy tissue and has the potential to be developed into a screening test for early stage I pressure ulcers.

Structure and substructure analysis of DAFT/FADA galaxy clusters in the [0.4-0.9] redshift range

NASA Astrophysics Data System (ADS)

Guennou, L.; Adami, C.; Durret, F.; Lima Neto, G. B.; Ulmer, M. P.; Clowe, D.; LeBrun, V.; Martinet, N.; Allam, S.; Annis, J.; Basa, S.; Benoist, C.; Biviano, A.; Cappi, A.; Cypriano, E. S.; Gavazzi, R.; Halliday, C.; Ilbert, O.; Jullo, E.; Just, D.; Limousin, M.; Márquez, I.; Mazure, A.; Murphy, K. J.; Plana, H.; Rostagni, F.; Russeil, D.; Schirmer, M.; Slezak, E.; Tucker, D.; Zaritsky, D.; Ziegler, B.

2014-01-01

Context. The DAFT/FADA survey is based on the study of ~90 rich (masses found in the literature >2 × 1014 M⊙) and moderately distant clusters (redshifts 0.4 < z < 0.9), all with HST imaging data available. This survey has two main objectives: to constrain dark energy (DE) using weak lensing tomography on galaxy clusters and to build a database (deep multi-band imaging allowing photometric redshift estimates, spectroscopic data, X-ray data) of rich distant clusters to study their properties. Aims: We analyse the structures of all the clusters in the DAFT/FADA survey for which XMM-Newton and/or a sufficient number of galaxy redshifts in the cluster range are available, with the aim of detecting substructures and evidence for merging events. These properties are discussed in the framework of standard cold dark matter (ΛCDM) cosmology. Methods: In X-rays, we analysed the XMM-Newton data available, fit a β-model, and subtracted it to identify residuals. We used Chandra data, when available, to identify point sources. In the optical, we applied a Serna & Gerbal (SG) analysis to clusters with at least 15 spectroscopic galaxy redshifts available in the cluster range. We discuss the substructure detection efficiencies of both methods. Results: XMM-Newton data were available for 32 clusters, for which we derive the X-ray luminosity and a global X-ray temperature for 25 of them. For 23 clusters we were able to fit the X-ray emissivity with a β-model and subtract it to detect substructures in the X-ray gas. A dynamical analysis based on the SG method was applied to the clusters having at least 15 spectroscopic galaxy redshifts in the cluster range: 18 X-ray clusters and 11 clusters with no X-ray data. The choice of a minimum number of 15 redshifts implies that only major substructures will be detected. Ten substructures were detected both in X-rays and by the SG method. Most of the substructures detected both in X-rays and with the SG method are probably at their first cluster pericentre approach and are relatively recent infalls. We also find hints of a decreasing X-ray gas density profile core radius with redshift. Conclusions: The percentage of mass included in substructures was found to be roughly constant with redshift values of 5-15%, in agreement both with the general CDM framework and with the results of numerical simulations. Galaxies in substructures show the same general behaviour as regular cluster galaxies; however, in substructures, there is a deficiency of both late type and old stellar population galaxies. Late type galaxies with recent bursts of star formation seem to be missing in the substructures close to the bottom of the host cluster potential well. However, our sample would need to be increased to allow a more robust analysis. Tables 1, 2, 4 and Appendices A-C are available in electronic form at http://www.aanda.org

A Framework for Inferring Taxonomic Class of Asteroids.

NASA Technical Reports Server (NTRS)

Dotson, J. L.; Mathias, D. L.

2017-01-01

Introduction: Taxonomic classification of asteroids based on their visible / near-infrared spectra or multi band photometry has proven to be a useful tool to infer other properties about asteroids. Meteorite analogs have been identified for several taxonomic classes, permitting detailed inference about asteroid composition. Trends have been identified between taxonomy and measured asteroid density. Thanks to NEOWise (Near-Earth-Object Wide-field Infrared Survey Explorer) and Spitzer (Spitzer Space Telescope), approximately twice as many asteroids have measured albedos than the number with taxonomic classifications. (If one only considers spectroscopically determined classifications, the ratio is greater than 40.) We present a Bayesian framework that provides probabilistic estimates of the taxonomic class of an asteroid based on its albedo. Although probabilistic estimates of taxonomic classes are not a replacement for spectroscopic or photometric determinations, they can be a useful tool for identifying objects for further study or for asteroid threat assessment models. Inputs and Framework: The framework relies upon two inputs: the expected fraction of each taxonomic class in the population and the albedo distribution of each class. Luckily, numerous authors have addressed both of these questions. For example, the taxonomic distribution by number, surface area and mass of the main belt has been estimated and a diameter limited estimate of fractional abundances of the near earth asteroid population was made. Similarly, the albedo distributions for taxonomic classes have been estimated for the combined main belt and NEA (Near Earth Asteroid) populations in different taxonomic systems and for the NEA population specifically. The framework utilizes a Bayesian inference appropriate for categorical data. The population fractions provide the prior while the albedo distributions allow calculation of the likelihood an albedo measurement is consistent with a given taxonomic class. These inputs allows calculation of the probability an asteroid with a specified albedo belongs to any given taxonomic class.

CONSTRUCTING A FLEXIBLE LIKELIHOOD FUNCTION FOR SPECTROSCOPIC INFERENCE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Czekala, Ian; Andrews, Sean M.; Mandel, Kaisey S.

2015-10-20

We present a modular, extensible likelihood framework for spectroscopic inference based on synthetic model spectra. The subtraction of an imperfect model from a continuously sampled spectrum introduces covariance between adjacent datapoints (pixels) into the residual spectrum. For the high signal-to-noise data with large spectral range that is commonly employed in stellar astrophysics, that covariant structure can lead to dramatically underestimated parameter uncertainties (and, in some cases, biases). We construct a likelihood function that accounts for the structure of the covariance matrix, utilizing the machinery of Gaussian process kernels. This framework specifically addresses the common problem of mismatches in model spectralmore » line strengths (with respect to data) due to intrinsic model imperfections (e.g., in the atomic/molecular databases or opacity prescriptions) by developing a novel local covariance kernel formalism that identifies and self-consistently downweights pathological spectral line “outliers.” By fitting many spectra in a hierarchical manner, these local kernels provide a mechanism to learn about and build data-driven corrections to synthetic spectral libraries. An open-source software implementation of this approach is available at http://iancze.github.io/Starfish, including a sophisticated probabilistic scheme for spectral interpolation when using model libraries that are sparsely sampled in the stellar parameters. We demonstrate some salient features of the framework by fitting the high-resolution V-band spectrum of WASP-14, an F5 dwarf with a transiting exoplanet, and the moderate-resolution K-band spectrum of Gliese 51, an M5 field dwarf.« less

Hybrid pigments resulting from several guest dyes onto γ-alumina host: A spectroscopic analysis

NASA Astrophysics Data System (ADS)

Pérez, Erik; Ibarra, Ilich A.; Guzmán, Ariel; Lima, Enrique

2017-02-01

The synthesis of hybrid pigments was made from combination of γ-Al2O3 and some organic chromophores such as carminic acid, alizarin, purpurin, curcumin, fluorescein and betacyanins. The γ-Al2O3 was obtained through sol-gel synthesis with 2-propanol and aluminium tri-sec-butoxide (ATB). This article presents some spectroscopic evidences related to the formation of aluminium complexes between coordinative unsaturated sites (CUS) of aluminium and some organic groups (carboxylic acid, quaternary ammonium and β-keto enol) present in the chromophores structure. The physicochemical properties upcoming from a spectroscopic analysis point out that these materials can be applied in the design of new materials with potential uses in artworks and in the field of cultural heritage.

An approach to the analysis of SDSS spectroscopic outliers based on self-organizing maps. Designing the outlier analysis software package for the next Gaia survey

NASA Astrophysics Data System (ADS)

Fustes, D.; Manteiga, M.; Dafonte, C.; Arcay, B.; Ulla, A.; Smith, K.; Borrachero, R.; Sordo, R.

2013-11-01

Aims: A new method applied to the segmentation and further analysis of the outliers resulting from the classification of astronomical objects in large databases is discussed. The method is being used in the framework of the Gaia satellite Data Processing and Analysis Consortium (DPAC) activities to prepare automated software tools that will be used to derive basic astrophysical information that is to be included in final Gaia archive. Methods: Our algorithm has been tested by means of simulated Gaia spectrophotometry, which is based on SDSS observations and theoretical spectral libraries covering a wide sample of astronomical objects. Self-organizing maps networks are used to organize the information in clusters of objects, as homogeneously as possible according to their spectral energy distributions, and to project them onto a 2D grid where the data structure can be visualized. Results: We demonstrate the usefulness of the method by analyzing the spectra that were rejected by the SDSS spectroscopic classification pipeline and thus classified as "UNKNOWN". First, our method can help distinguish between astrophysical objects and instrumental artifacts. Additionally, the application of our algorithm to SDSS objects of unknown nature has allowed us to identify classes of objects with similar astrophysical natures. In addition, the method allows for the potential discovery of hundreds of new objects, such as white dwarfs and quasars. Therefore, the proposed method is shown to be very promising for data exploration and knowledge discovery in very large astronomical databases, such as the archive from the upcoming Gaia mission.

Novel Multidimensional Cross-Correlation Data Comparison Techniques for Spectroscopic Discernment in a Volumetrically Sensitive, Moderating Type Neutron Spectrometer

NASA Astrophysics Data System (ADS)

Hoshor, Cory; Young, Stephan; Rogers, Brent; Currie, James; Oakes, Thomas; Scott, Paul; Miller, William; Caruso, Anthony

2014-03-01

A novel application of the Pearson Cross-Correlation to neutron spectral discernment in a moderating type neutron spectrometer is introduced. This cross-correlation analysis will be applied to spectral response data collected through both MCNP simulation and empirical measurement by the volumetrically sensitive spectrometer for comparison in 1, 2, and 3 spatial dimensions. The spectroscopic analysis methods discussed will be demonstrated to discern various common spectral and monoenergetic neutron sources.

Penetration kinetics of dimethyl sulphoxide and glycerol in dynamic optical clearing of porcine skin tissue in vitro studied by Fourier transform infrared spectroscopic imaging.

PubMed

Jiang, Jingying; Boese, Matthias; Turner, Paul; Wang, Ruikang K

2008-01-01

By use of a Fourier transform infrared (FTIR) spectroscopic imaging technique, we examine the dynamic optical clearing processes occurring in hyperosmotically biocompatible agents penetrating into skin tissue in vitro. The sequential collection of images in a time series provides an opportunity to assess penetration kinetics of dimethyl sulphoxide (DMSO) and glycerol beneath the surface of skin tissue over time. From 2-D IR spectroscopic images and 3-D false color diagrams, we show that glycerol takes at least 30 min to finally penetrate the layer of epidermis, while DMSO can be detected in epidermis after only 4 min of being topically applied over stratum corneum sides of porcine skin. The results demonstrate the potential of a FTIR spectroscopic imaging technique as an analytical tool for the study of dynamic optical clearing effects when the bio-tissue is impregnated by hyperosmotically biocompatible agents such as glycerol and DMSO.

Structural transformation of synthetic hydroxyapatite under simulated in vivo conditions studied with ATR-FTIR spectroscopic imaging

NASA Astrophysics Data System (ADS)

Sroka-Bartnicka, Anna; Borkowski, Leszek; Ginalska, Grazyna; Ślósarczyk, Anna; Kazarian, Sergei G.

2017-01-01

Hydroxyapatite and carbonate-substituted hydroxyapatite are widely used in bone tissue engineering and regenerative medicine. Both apatite materials were embedded into recently developed ceramic/polymer composites, subjected to Simulated Body Fluid (SBF) for 30 days and characterized using ATR-FTIR spectroscopic imaging to assess their behaviour and structures. The specific aim was to detect the transition phases between both types of hydroxyapatite during the test and to analyze the surface modification caused by SBF. ATR-FTIR spectroscopic imaging was successfully applied to characterise changes in the hydroxyapatite lattice due to the elastic properties of the scaffolds. It was observed that SBF treatment caused a replacement of phosphates in the lattice of non-substituted hydroxyapatite by carbonate ions. A detailed study excluded the formation of pure A type carbonate apatite. In turn, CO32- content in synthetic carbonate-substituted hydroxyapatite decreased. The usefulness of ATR-FTIR spectroscopic imaging studies in the evaluation of elastic and porous β-glucan hydroxyapatite composites has been demonstrated.

Error analysis applied to several inversion techniques used for the retrieval of middle atmospheric constituents from limb-scanning MM-wave spectroscopic measurements

NASA Technical Reports Server (NTRS)

Puliafito, E.; Bevilacqua, R.; Olivero, J.; Degenhardt, W.

1992-01-01

The formal retrieval error analysis of Rodgers (1990) allows the quantitative determination of such retrieval properties as measurement error sensitivity, resolution, and inversion bias. This technique was applied to five numerical inversion techniques and two nonlinear iterative techniques used for the retrieval of middle atmospheric constituent concentrations from limb-scanning millimeter-wave spectroscopic measurements. It is found that the iterative methods have better vertical resolution, but are slightly more sensitive to measurement error than constrained matrix methods. The iterative methods converge to the exact solution, whereas two of the matrix methods under consideration have an explicit constraint, the sensitivity of the solution to the a priori profile. Tradeoffs of these retrieval characteristics are presented.

Convolutional neural networks for vibrational spectroscopic data analysis.

PubMed

Acquarelli, Jacopo; van Laarhoven, Twan; Gerretzen, Jan; Tran, Thanh N; Buydens, Lutgarde M C; Marchiori, Elena

2017-02-15

In this work we show that convolutional neural networks (CNNs) can be efficiently used to classify vibrational spectroscopic data and identify important spectral regions. CNNs are the current state-of-the-art in image classification and speech recognition and can learn interpretable representations of the data. These characteristics make CNNs a good candidate for reducing the need for preprocessing and for highlighting important spectral regions, both of which are crucial steps in the analysis of vibrational spectroscopic data. Chemometric analysis of vibrational spectroscopic data often relies on preprocessing methods involving baseline correction, scatter correction and noise removal, which are applied to the spectra prior to model building. Preprocessing is a critical step because even in simple problems using 'reasonable' preprocessing methods may decrease the performance of the final model. We develop a new CNN based method and provide an accompanying publicly available software. It is based on a simple CNN architecture with a single convolutional layer (a so-called shallow CNN). Our method outperforms standard classification algorithms used in chemometrics (e.g. PLS) in terms of accuracy when applied to non-preprocessed test data (86% average accuracy compared to the 62% achieved by PLS), and it achieves better performance even on preprocessed test data (96% average accuracy compared to the 89% achieved by PLS). For interpretability purposes, our method includes a procedure for finding important spectral regions, thereby facilitating qualitative interpretation of results. Copyright © 2016 Elsevier B.V. All rights reserved.

Parameters of tensile strength, elongation, and tenacity of 70mm IIaO spectroscopic film

NASA Technical Reports Server (NTRS)

Hammond, Ernest C., Jr.; Peters, Kevin A.

1989-01-01

The 70mm IIaO spectroscopic film was tested to determine its tensile strength, elongation, and breaking strength, using an Instron (strength and compression) 4201 Test Instrument. These data provide information leading to the upper and lower limits of the above parameters for 70mm IIaO spectroscopic film. This film will be developed by a commercial developing machine after the Ultraviolet Telescope Space Shuttle Mission returns to the Earth in the early 1990's; thus, it is necessary to understand these force parameters. Several test strips of approximately 200mm in length were used. The results indicate that when a stress load of 100 kg was applied, the film elongated approximately 1.06mm and the break strength was 19.45 kilograms.

Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

NASA Astrophysics Data System (ADS)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

Impact of zeolite-Y framework on the geometry and reactivity of Ru (III) benzimidazole complexes - A DFT study

NASA Astrophysics Data System (ADS)

Selvaraj, Tamilmani; Rajalingam, Renganathan; Balasubramanian, Viswanathan

2018-03-01

A detailed comparative Density Functional Theory (DFT) study is made to understand the structural changes of the guest complex due to steric and electronic interactions with the host framework. In this study, Ru(III) benzimidazole and 2- ethyl Ru(III) benzimidazole complexes encapsulated in a supercage of zeolite Y. The zeolitic framework integrity is not disturbed by the intrusion of the large guest complex. A blue shift in the d-d transition observed in the UV-Visible spectroscopic studies of the zeolite encapsulated complexes and they shows a higher catalytic efficiency. Encapsulation of zeolite matrix makes the metal center more viable to nucleophilic attack and favors the phenol oxidation reaction. Based on the theoretical calculations, transition states and structures of reaction intermediates involved in the catalytic cycles are derived.

Confocal spectroscopic imaging measurements of depth dependent hydration dynamics in human skin in-vivo

NASA Astrophysics Data System (ADS)

Behm, P.; Hashemi, M.; Hoppe, S.; Wessel, S.; Hagens, R.; Jaspers, S.; Wenck, H.; Rübhausen, M.

2017-11-01

We present confocal spectroscopic imaging measurements applied to in-vivo studies to determine the depth dependent hydration profiles of human skin. The observed spectroscopic signal covers the spectral range from 810 nm to 2100 nm allowing to probe relevant absorption signals that can be associated with e.g. lipid and water-absorption bands. We employ a spectrally sensitive autofocus mechanism that allows an ultrafast focusing of the measurement spot on the skin and subsequently probes the evolution of the absorption bands as a function of depth. We determine the change of the water concentration in m%. The water concentration follows a sigmoidal behavior with an increase of the water content of about 70% within 5 μm in a depth of about 14 μm. We have applied our technique to study the hydration dynamics of skin before and after treatment with different concentrations of glycerol indicating that an increase of the glycerol concentration leads to an enhanced water concentration in the stratum corneum. Moreover, in contrast to traditional corneometry we have found that the application of Aluminium Chlorohydrate has no impact to the hydration of skin.

Energy-based dosimetry of low-energy, photon-emitting brachytherapy sources

NASA Astrophysics Data System (ADS)

Malin, Martha J.

Model-based dose calculation algorithms (MBDCAs) for low-energy, photon-emitting brachytherapy sources have advanced to the point where the algorithms may be used in clinical practice. Before these algorithms can be used, a methodology must be established to verify the accuracy of the source models used by the algorithms. Additionally, the source strength metric for these algorithms must be established. This work explored the feasibility of verifying the source models used by MBDCAs by measuring the differential photon fluence emitted from the encapsulation of the source. The measured fluence could be compared to that modeled by the algorithm to validate the source model. This work examined how the differential photon fluence varied with position and angle of emission from the source, and the resolution that these measurements would require for dose computations to be accurate to within 1.5%. Both the spatial and angular resolution requirements were determined. The techniques used to determine the resolution required for measurements of the differential photon fluence were applied to determine why dose-rate constants determined using a spectroscopic technique disagreed with those computed using Monte Carlo techniques. The discrepancy between the two techniques had been previously published, but the cause of the discrepancy was not known. This work determined the impact that some of the assumptions used by the spectroscopic technique had on the accuracy of the calculation. The assumption of isotropic emission was found to cause the largest discrepancy in the spectroscopic dose-rate constant. Finally, this work improved the instrumentation used to measure the rate at which energy leaves the encapsulation of a brachytherapy source. This quantity is called emitted power (EP), and is presented as a possible source strength metric for MBDCAs. A calorimeter that measured EP was designed and built. The theoretical framework that the calorimeter relied upon to measure EP was established. Four clinically relevant 125I brachytherapy sources were measured with the instrument. The accuracy of the measured EP was compared to an air-kerma strength-derived EP to test the accuracy of the instrument. The instrument was accurate to within 10%, with three out of the four source measurements accurate to within 4%.

The VESUVIO Spectrometer Now and When?

NASA Astrophysics Data System (ADS)

Seel, A. G.; Krzystyniak, M.; Fernandez-Alonso, F.

2014-12-01

The current layout and mechanics of the VESUVIO spectrometer are presented in light of spectroscopic measurements using electron-volt neutrons. A brief background to the theoretical framework of deep inelastic neutron scattering is presented, with focus on data collection and instrumental design. The current capabilities and research themes for VESUVIO are discussed, and possible future instrumental developments highlighted which will enhance the instrument's ability to meet scientific inquiry and expectation.

Metal–Organic Frameworks Stabilize Solution-Inaccessible Cobalt Catalysts for Highly Efficient Broad-Scope Organic Transformations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Teng; Manna, Kuntal; Lin, Wenbin

New and active earth-abundant metal catalysts are critically needed to replace precious metal-based catalysts for sustainable production of commodity and fine chemicals. We report here the design of highly robust, active, and reusable cobalt-bipyridine- and cobalt-phenanthroline-based metal–organic framework (MOF) catalysts for alkene hydrogenation and hydroboration, aldehyde/ketone hydroboration, and arene C–H borylation. In alkene hydrogenation, the MOF catalysts tolerated a variety of functional groups and displayed unprecedentedly high turnover numbers of ~2.5 × 10 6 and turnover frequencies of ~1.1 × 10 5 h –1. Structural, computational, and spectroscopic studies show that site isolation of the highly reactive (bpy)Co(THF) 2 speciesmore » in the MOFs prevents intermolecular deactivation and stabilizes solution-inaccessible catalysts for broad-scope organic transformations. Computational, spectroscopic, and kinetic evidence further support a hitherto unknown (bpy•–)CoI(THF) 2 ground state that coordinates to alkene and dihydrogen and then undergoing σ-complex-assisted metathesis to form (bpy)Co(alkyl)(H). Reductive elimination of alkane followed by alkene binding completes the catalytic cycle. MOFs thus provide a novel platform for discovering new base-metal molecular catalysts and exhibit enormous potential in sustainable chemical catalysis.« less

Progress and opportunities in EELS and EDS tomography.

PubMed

Collins, Sean M; Midgley, Paul A

2017-09-01

Electron tomography using energy loss and X-ray spectroscopy in the electron microscope continues to develop in rapidly evolving and diverse directions, enabling new insight into the three-dimensional chemistry and physics of nanoscale volumes. Progress has been made recently in improving reconstructions from EELS and EDS signals in electron tomography by applying compressed sensing methods, characterizing new detector technologies in detail, deriving improved models of signal generation, and exploring machine learning approaches to signal processing. These disparate threads can be brought together in a cohesive framework in terms of a model-based approach to analytical electron tomography. Models incorporate information on signal generation and detection as well as prior knowledge of structures in the spectrum image data. Many recent examples illustrate the flexibility of this approach and its feasibility for addressing challenges in non-linear or limited signals in EELS and EDS tomography. Further work in combining multiple imaging and spectroscopy modalities, developing synergistic data acquisition, processing, and reconstruction approaches, and improving the precision of quantitative spectroscopic tomography will expand the frontiers of spatial resolution, dose limits, and maximal information recovery. Copyright © 2017 Elsevier B.V. All rights reserved.

Ru-bis(pyridine)pyrazolate (bpp)-Based Water-Oxidation Catalysts Anchored on TiO2: The Importance of the Nature and Position of the Anchoring Group.

PubMed

Francàs, Laia; Richmond, Craig; Garrido-Barros, Pablo; Planas, Nora; Roeser, Stephan; Benet-Buchholz, Jordi; Escriche, Lluís; Sala, Xavier; Llobet, Antoni

2016-04-04

Three distinct functionalisation strategies have been applied to the in,in-[{Ru(II)(trpy)}2(μ-bpp)(H2O)2](3+) (trpy=2,2':6',2''-terpyridine, bpp=bis(pyridine)pyrazolate) water-oxidation catalyst framework to form new derivatives that can adsorb onto titania substrates. Modifications included the addition of sulfonate, carboxylate, and phosphonate anchoring groups to the terpyridine and bis(pyridyl)pyrazolate ligands. The complexes were characterised in solution by using 1D NMR, 2D NMR, and UV/Vis spectroscopic analysis and electrochemical techniques. The complexes were then anchored on TiO2-coated fluorinated tin oxide (FTO) films, and the reactivity of these new materials as water-oxidation catalysts was tested electrochemically through controlled-potential electrolysis (CPE) with oxygen evolution detected by headspace analysis with a Clark electrode. The results obtained highlight the importance of the catalyst orientation with respect to the titania surface in regard to its capacity to catalytically oxidize water to dioxygen. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Hybrid genetic algorithm with an adaptive penalty function for fitting multimodal experimental data: application to exchange-coupled non-Kramers binuclear iron active sites.

PubMed

Beaser, Eric; Schwartz, Jennifer K; Bell, Caleb B; Solomon, Edward I

2011-09-26

A Genetic Algorithm (GA) is a stochastic optimization technique based on the mechanisms of biological evolution. These algorithms have been successfully applied in many fields to solve a variety of complex nonlinear problems. While they have been used with some success in chemical problems such as fitting spectroscopic and kinetic data, many have avoided their use due to the unconstrained nature of the fitting process. In engineering, this problem is now being addressed through incorporation of adaptive penalty functions, but their transfer to other fields has been slow. This study updates the Nanakorrn Adaptive Penalty function theory, expanding its validity beyond maximization problems to minimization as well. The expanded theory, using a hybrid genetic algorithm with an adaptive penalty function, was applied to analyze variable temperature variable field magnetic circular dichroism (VTVH MCD) spectroscopic data collected on exchange coupled Fe(II)Fe(II) enzyme active sites. The data obtained are described by a complex nonlinear multimodal solution space with at least 6 to 13 interdependent variables and are costly to search efficiently. The use of the hybrid GA is shown to improve the probability of detecting the global optimum. It also provides large gains in computational and user efficiency. This method allows a full search of a multimodal solution space, greatly improving the quality and confidence in the final solution obtained, and can be applied to other complex systems such as fitting of other spectroscopic or kinetics data.

Interplay between O2 and SnO2: oxygen ionosorption and spectroscopic evidence for adsorbed oxygen.

PubMed

Gurlo, Alexander

2006-10-13

Tin dioxide is the most commonly used material in commercial gas sensors based on semiconducting metal oxides. Despite intensive efforts, the mechanism responsible for gas-sensing effects on SnO(2) is not fully understood. The key step is the understanding of the electronic response of SnO(2) in the presence of background oxygen. For a long time, oxygen interaction with SnO(2) has been treated within the framework of the "ionosorption theory". The adsorbed oxygen species have been regarded as free oxygen ions electrostatically stabilized on the surface (with no local chemical bond formation). A contradiction, however, arises when connecting this scenario to spectroscopic findings. Despite trying for a long time, there has not been any convincing spectroscopic evidence for "ionosorbed" oxygen species. Neither superoxide ions O(2)(-), nor charged atomic oxygen O,(-) nor peroxide ions O(2)(2-) have been observed on SnO(2) under the real working conditions of sensors. Moreover, several findings show that the superoxide ion does not undergo transformations into charged atomic oxygen at the surface, and represents a dead-end form of low-temperature oxygen adsorption on reduced metal oxide.

Multivariate curve resolution applied to kinetic-spectroscopic data matrices: Dye determination in foods by means of enzymatic oxidation.

PubMed

Boeris, Valeria; Arancibia, Juan A; Olivieri, Alejandro C

2017-07-01

In this work, the combination of chemometric techniques with kinetic-spectroscopic data allowed quantifying two dyes (tartrazine and carminic acid) in complex matrices as mustard, ketchup, asparagus soup powder, pumpkin soup powder, plum jam and orange-strawberry juice. Quantitative analysis was performed without the use of tedious sample pretreatment, due to the achievement of the second-order advantage. The results obtained showed an improvement in simplicity, speed and cost with respect to usual separation techniques, allowing to properly quantifying these dyes obtaining limits of detection below 0.6mgL -1 . In addition, to the best of our knowledge, is the first time that kinetic-spectroscopic data are obtained from the action of laccase for analytical purposes. Copyright © 2017 Elsevier B.V. All rights reserved.

Anterior chamber blood cell differentiation using spectroscopic optical coherence tomography

NASA Astrophysics Data System (ADS)

Qian, Ruobing; McNabb, Ryan P.; Kuo, Anthony N.; Izatt, Joseph A.

2018-02-01

There is great clinical importance in identifying cellular responses in the anterior chamber (AC) which can indicate signs of hyphema (an accumulation of red blood cells (RBCs)) or aberrant intraocular inflammation (an accumulation of white blood cells (WBCs)). These responses are difficult to diagnose and require specialized equipment such as ophthalmic microscopes and specialists trained in examining the eye. In this work, we applied spectroscopic OCT to differentiate between RBCs and subtypes of WBCs, including neutrophils, lymphocytes and monocytes, both in vitro and in ACs of porcine eyes. We located and tracked single cells in OCT volumetric images, and extracted the spectroscopic data of each cell from the detected interferograms using short-time Fourier Transform (STFT). A look-up table of Mie spectra was generated and used to correlate the spectroscopic data of single cells to their characteristic sizes. The accuracy of the method was first validated on 10um polystyrene microspheres. For RBCs and subtypes of WBCs, the extracted size distributions based on the best Mie spectra fit were significantly different between each cell type by using the Wilcoxon rank-sum test. A similar size distribution of neutrophils was also acquired in the measurements of cells introduced into the ACs of porcine eyes, further supporting spectroscopic OCT for potentially differentiating and quantifying blood cell types in the AC in vivo.

Cascaded systems analysis of charge sharing in cadmium telluride photon-counting x-ray detectors.

PubMed

Tanguay, Jesse; Cunningham, Ian A

2018-05-01

Single-photon-counting (SPC) and spectroscopic x-ray detectors are under development in academic and industry laboratories for medical imaging applications. The spatial resolution of SPC and spectroscopic x-ray detectors is an important design criterion. The purpose of this article was to extend the cascaded systems approach to include a description of the spatial resolution of SPC and spectroscopic x-ray imaging detectors. A cascaded systems approach was used to model reabsorption of characteristic x rays, Coulomb repulsion, and diffusion in SPC and spectroscopic x-ray detectors. In addition to reabsorption, diffusion, and Coulomb repulsion, the model accounted for x-ray conversion to electron-hole (e-h) pairs, integration of e-h pairs in detector elements, electronic noise, and energy thresholding. The probability density function (PDF) describing the number of e-h pairs was propagated through each stage of the model and was used to derive new theoretical expressions for the large-area gain and modulation transfer function (MTF) of CdTe SPC x-ray detectors, and the energy bin sensitivity functions and MTFs of CdTe spectroscopic detectors. Theoretical predictions were compared with the results of MATLAB-based Monte Carlo (MC) simulations and published data. Comparisons were also made with the MTF of energy-integrating systems. Under general radiographic conditions, reabsorption, diffusion, and Coulomb repulsion together artificially inflate count rates by 20% to 50%. For thicker converters (e.g. 1000 μm) and larger detector elements (e.g. 500 μm pixel pitch) these processes result in modest inflation (i.e. ∼10%) in apparent count rates. Our theoretical and MC analyses predict that SPC MTFs will be degraded relative to those of energy-integrating systems for fluoroscopic, general radiographic, and CT imaging conditions. In most cases, this degradation is modest (i.e., ∼10% at the Nyquist frequency). However, for thicker converters, the SPC MTF can be degraded by up to 25% at the Nyquist frequency relative to EI systems. Additionally, unlike EI systems, the MTF of spectroscopic systems is strongly dependent on photon energy, which results in energy-bin-dependent spatial resolution in spectroscopic systems. The PDF-transfer approach to modeling signal transfer through SPC and spectroscopic x-ray imaging systems provides a framework for understanding system performance. Application of this approach demonstrated that charge sharing artificially inflates the SPC image signal and degrades the MTF of SPC and spectroscopic systems relative to energy-integrating systems. These results further motivate the need for anticharge-sharing circuits to mitigate the effects of charge sharing on SPC and spectroscopic x-ray image quality. © 2018 American Association of Physicists in Medicine.

SELFI: an object-based, Bayesian method for faint emission line source detection in MUSE deep field data cubes

NASA Astrophysics Data System (ADS)

Meillier, Céline; Chatelain, Florent; Michel, Olivier; Bacon, Roland; Piqueras, Laure; Bacher, Raphael; Ayasso, Hacheme

2016-04-01

We present SELFI, the Source Emission Line FInder, a new Bayesian method optimized for detection of faint galaxies in Multi Unit Spectroscopic Explorer (MUSE) deep fields. MUSE is the new panoramic integral field spectrograph at the Very Large Telescope (VLT) that has unique capabilities for spectroscopic investigation of the deep sky. It has provided data cubes with 324 million voxels over a single 1 arcmin2 field of view. To address the challenge of faint-galaxy detection in these large data cubes, we developed a new method that processes 3D data either for modeling or for estimation and extraction of source configurations. This object-based approach yields a natural sparse representation of the sources in massive data fields, such as MUSE data cubes. In the Bayesian framework, the parameters that describe the observed sources are considered random variables. The Bayesian model leads to a general and robust algorithm where the parameters are estimated in a fully data-driven way. This detection algorithm was applied to the MUSE observation of Hubble Deep Field-South. With 27 h total integration time, these observations provide a catalog of 189 sources of various categories and with secured redshift. The algorithm retrieved 91% of the galaxies with only 9% false detection. This method also allowed the discovery of three new Lyα emitters and one [OII] emitter, all without any Hubble Space Telescope counterpart. We analyzed the reasons for failure for some targets, and found that the most important limitation of the method is when faint sources are located in the vicinity of bright spatially resolved galaxies that cannot be approximated by the Sérsic elliptical profile. The software and its documentation are available on the MUSE science web service (muse-vlt.eu/science).

The spectroscopic study of building composites containing natural sorbents.

PubMed

Król, M; Mozgawa, W

2011-08-15

This work presents the results of FT-IR spectroscopic studies of heavy metal cations (Ag(+), Pb(2+), Zn(2+), Cd(2+) and Cr(3+)) immobilization from aqueous solutions on natural sorbents. The sorption has been conducted on sodium forms of zeolite (clinoptilolite) and clay minerals (mixtures containing mainly montmorillonite and kaolinite) which have been separated from natural Polish deposit. In the next part of the work both sorbents were used to obtain new building composites. It was proven those heavy metal cations' sorption causes changes in IR spectra of the zeolite and clay minerals. These alterations are dependent on the way the cations were sorbed. In the case of zeolite, variations of the bands corresponding to the characteristic ring vibrations have been observed. These rings occur in pseudomolecular complexes 4-4-1 (built of alumino- and silicooxygen tetrahedra) which constitute the secondary building units (SBU) and form spatial framework of the zeolite. The most significant changes have been determined in the region of pseudolattice vibrations (650-700 cm(-1)). In the instance of clay minerals, changes in the spectra occur at two ranges: 1200-800 cm(-1)--the range of the bands assigned to asymmetric Si-O(Si,Al) and bending Al-OH vibrations and 3800-3000 cm(-1)--the range of the bands originating from OH(-) groups stretching vibrations. Next results indicate possibilities of applying the used natural sorbents for the obtainment of new building materials having favourable composition and valuable properties. The zeolite was used for obtaining autoclaved materials with an addition of CaO, and the clay minerals for ceramic sintered materials with an addition of quartz and clinoptilolite were produced. FT-IR studies were also conducted on the obtained materials. Copyright © 2010 Elsevier B.V. All rights reserved.

SIproc: an open-source biomedical data processing platform for large hyperspectral images.

PubMed

Berisha, Sebastian; Chang, Shengyuan; Saki, Sam; Daeinejad, Davar; He, Ziqi; Mankar, Rupali; Mayerich, David

2017-04-10

There has recently been significant interest within the vibrational spectroscopy community to apply quantitative spectroscopic imaging techniques to histology and clinical diagnosis. However, many of the proposed methods require collecting spectroscopic images that have a similar region size and resolution to the corresponding histological images. Since spectroscopic images contain significantly more spectral samples than traditional histology, the resulting data sets can approach hundreds of gigabytes to terabytes in size. This makes them difficult to store and process, and the tools available to researchers for handling large spectroscopic data sets are limited. Fundamental mathematical tools, such as MATLAB, Octave, and SciPy, are extremely powerful but require that the data be stored in fast memory. This memory limitation becomes impractical for even modestly sized histological images, which can be hundreds of gigabytes in size. In this paper, we propose an open-source toolkit designed to perform out-of-core processing of hyperspectral images. By taking advantage of graphical processing unit (GPU) computing combined with adaptive data streaming, our software alleviates common workstation memory limitations while achieving better performance than existing applications.

Evaluation of Heterogeneous Metabolic Profile in an Orthotopic Human Glioblastoma Xenograft Model Using Compressed Sensing Hyperpolarized 3D 13C Magnetic Resonance Spectroscopic Imaging

PubMed Central

Park, Ilwoo; Hu, Simon; Bok, Robert; Ozawa, Tomoko; Ito, Motokazu; Mukherjee, Joydeep; Phillips, Joanna J.; James, C. David; Pieper, Russell O.; Ronen, Sabrina M.; Vigneron, Daniel B.; Nelson, Sarah J.

2013-01-01

High resolution compressed sensing hyperpolarized 13C magnetic resonance spectroscopic imaging was applied in orthotopic human glioblastoma xenografts for quantitative assessment of spatial variations in 13C metabolic profiles and comparison with histopathology. A new compressed sensing sampling design with a factor of 3.72 acceleration was implemented to enable a factor of 4 increase in spatial resolution. Compressed sensing 3D 13C magnetic resonance spectroscopic imaging data were acquired from a phantom and 10 tumor-bearing rats following injection of hyperpolarized [1-13C]-pyruvate using a 3T scanner. The 13C metabolic profiles were compared with hematoxylin and eosin staining and carbonic anhydrase 9 staining. The high-resolution compressed sensing 13C magnetic resonance spectroscopic imaging data enabled the differentiation of distinct 13C metabolite patterns within abnormal tissues with high specificity in similar scan times compared to the fully sampled method. The results from pathology confirmed the different characteristics of 13C metabolic profiles between viable, non-necrotic, nonhypoxic tumor, and necrotic, hypoxic tissue. PMID:22851374

Evaluation of heterogeneous metabolic profile in an orthotopic human glioblastoma xenograft model using compressed sensing hyperpolarized 3D 13C magnetic resonance spectroscopic imaging.

PubMed

Park, Ilwoo; Hu, Simon; Bok, Robert; Ozawa, Tomoko; Ito, Motokazu; Mukherjee, Joydeep; Phillips, Joanna J; James, C David; Pieper, Russell O; Ronen, Sabrina M; Vigneron, Daniel B; Nelson, Sarah J

2013-07-01

High resolution compressed sensing hyperpolarized (13)C magnetic resonance spectroscopic imaging was applied in orthotopic human glioblastoma xenografts for quantitative assessment of spatial variations in (13)C metabolic profiles and comparison with histopathology. A new compressed sensing sampling design with a factor of 3.72 acceleration was implemented to enable a factor of 4 increase in spatial resolution. Compressed sensing 3D (13)C magnetic resonance spectroscopic imaging data were acquired from a phantom and 10 tumor-bearing rats following injection of hyperpolarized [1-(13)C]-pyruvate using a 3T scanner. The (13)C metabolic profiles were compared with hematoxylin and eosin staining and carbonic anhydrase 9 staining. The high-resolution compressed sensing (13)C magnetic resonance spectroscopic imaging data enabled the differentiation of distinct (13)C metabolite patterns within abnormal tissues with high specificity in similar scan times compared to the fully sampled method. The results from pathology confirmed the different characteristics of (13)C metabolic profiles between viable, non-necrotic, nonhypoxic tumor, and necrotic, hypoxic tissue. Copyright © 2012 Wiley Periodicals, Inc.

EEL spectroscopic tomography: towards a new dimension in nanomaterials analysis.

PubMed

Yedra, Lluís; Eljarrat, Alberto; Arenal, Raúl; Pellicer, Eva; Cabo, Moisés; López-Ortega, Alberto; Estrader, Marta; Sort, Jordi; Baró, Maria Dolors; Estradé, Sònia; Peiró, Francesca

2012-11-01

Electron tomography is a widely spread technique for recovering the three dimensional (3D) shape of nanostructured materials. Using a spectroscopic signal to achieve a reconstruction adds a fourth chemical dimension to the 3D structure. Up to date, energy filtering of the images in the transmission electron microscope (EFTEM) is the usual spectroscopic method even if most of the information in the spectrum is lost. Unlike EFTEM tomography, the use of electron energy-loss spectroscopy (EELS) spectrum images (SI) for tomographic reconstruction retains all chemical information, and the possibilities of this new approach still remain to be fully exploited. In this article we prove the feasibility of EEL spectroscopic tomography at low voltages (80 kV) and short acquisition times from data acquired using an aberration corrected instrument and data treatment by Multivariate Analysis (MVA), applied to Fe(x)Co((3-x))O(4)@Co(3)O(4) mesoporous materials. This approach provides a new scope into materials; the recovery of full EELS signal in 3D. Copyright © 2012 Elsevier B.V. All rights reserved.

Study of spectroscopic properties of nanosized particles of core-shell morphology

NASA Astrophysics Data System (ADS)

Bzhalava, T. N.; Kervalishvili, P. J.

2018-03-01

Method of studying spectroscopic properties of nanosized particles and estimation of resonance wavelength range for determination of specific and unique “spectral” signatures in purpose of sensing, identification of nanobioparticles, viruses is proposed. Elaboration of relevant models of viruses, estimation of spectral response on interaction of electromagnetic (EM) field and viral nanoparticle is the goal of proposed methodology. Core-shell physical model is used as the first approximation of shape-structure of virion. Theoretical solution of EM wave scattering on single spherical virus-like particle (VLP) is applied for determination of EM fields in the areas of core, shell and surrounding medium of (VLP), as well as scattering and absorption characteristics. Numerical results obtained by computer simulation for estimation of EM “spectra” of bacteriophage T7 demonstrate the strong dependence of spectroscopic characteristics on core-shell related electric and geometric parameters of VLP in resonance wavelengths range. Expected spectral response is observable on far-field characterizations. Obtained analytical EM field expressions, modelling technique in complement with experimental spectroscopic methods should be the way of providing the virus spectral signatures, important in bioparticles characterization.

Non-Destructive and rapid evaluation of staple foods quality by using spectroscopic techniques: A review.

PubMed

Su, Wen-Hao; He, Hong-Ju; Sun, Da-Wen

2017-03-24

Staple foods, including cereals, legumes, and root/tuber crops, dominate the daily diet of humans by providing valuable proteins, starch, oils, minerals, and vitamins. Quality evaluation of staple foods is primarily carried out on sensory (e.g. external defect, color), adulteration (e.g. species, origin), chemical (e.g. starch, proteins), mycotoxin (e.g. Fusarium toxin, aflatoxin), parasitic infection (e.g. weevil, beetle), and internal physiological (e.g. hollow heart, black heart) aspects. Conventional methods for the quality assessment of staple foods are always laborious, destructive, and time-consuming. Requirements for online monitoring of staple foods have been proposed to encourage the development of rapid, reagentless, and noninvasive techniques. Spectroscopic techniques, such as visible-infrared spectroscopy, Raman spectroscopy, nuclear magnetic resonance spectroscopy, and spectral imaging, have been introduced as promising analytical tools and applied for the quality evaluation of staple foods. This review summarizes the recent applications and progress of such spectroscopic techniques in determining various qualities of staple foods. Besides, challenges and future trends of these spectroscopic techniques are also presented.

Structure of 98Ru in the IBA-2 interacting boson model

NASA Astrophysics Data System (ADS)

Giannatiempo, A.

2017-10-01

The 98Ru structure has been investigated in the framework of the IBA-2 model, extending previous works to exploit the whole set of new spectroscopic data. The occurrence of states of mixed symmetry character in the proton and neutron degrees of freedom is of prominent importance in enlightening the structure of this nucleus, which displays features close to those of the Uπ ,ν(5) limit of the model.

Probing Actinide Electronic Structure through Pu Cluster Calculations

DOE PAGES

Ryzhkov, Mickhail V.; Mirmelstein, Alexei; Yu, Sung-Woo; ...

2013-02-26

The calculations for the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. Moreover, these theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.

Spectra disentangling applied to the Hyades binary θ2 Tauri AB: new orbit, orbital parallax and component properties

NASA Astrophysics Data System (ADS)

Torres, K. B. V.; Lampens, P.; Frémat, Y.; Hensberge, H.; Lebreton, Y.; Škoda, P.

2011-01-01

Aims: θ^2 Tau is a detached and single-lined interferometric-spectroscopic binary as well as the most massive binary system of the Hyades cluster. The system revolves in an eccentric orbit with a periodicity of 140.7 days. Its light curve furthermore shows a complex pattern of δ Scuti-type pulsations. The secondary has a similar temperature but is less evolved and fainter than the primary. In addition, it is rotating more rapidly. Since the composite spectra are heavily blended, the direct extraction of radial velocities over the orbit of component B was hitherto unsuccessful. Our aim is to reveal the spectrum of the fainter component and its corresponding Doppler shifts in order to improve the accuracy of the physical properties of this important “calibrator” system. Methods: Using high-resolution spectroscopic data recently obtained with the Elodie (Observatoire de Haute-Provence, France) and Hermes (Roque de Los Muchachos, La Palma, Spain) spectrographs, and applying a spectra disentangling algorithm to three independent data sets including CfA spectra (Oak Ridge Observatory, USA), we derived an improved spectroscopic orbit. We next used a code based on simulated annealing and general least-squares minimization to refine the orbital solution by performing a combined astrometric-spectroscopic analysis based on the new spectroscopy and the long-baseline data from the Mark III optical interferometer. Results: As a result of the performed disentangling, and notwithstanding the high degree of blending, the velocity amplitude of the fainter component is obtained in a direct and objective way. Major progress based on this new determination includes an improved computation of the orbital parallax (still consistent with previous values). Our mass ratio is in good agreement with the older estimates of Peterson et al. (1991, 1993), but the mass of the primary is 15-25% higher than the more recent estimates by Torres et al. (1997) and Armstrong et al. (2006). Conclusions: The evolutionary status of both components is re-evaluated in the light of the revisited properties of θ^2 Tau AB. Due to the strategic position of the components in the turnoff region of the cluster, the new determinations imply stricter constraints for the age and the metallicity of the Hyades cluster. We conclude that the location of component B can be explained by current evolutionary models, but the location (and the status) of the more evolved component A is not trivially explained and requires a detailed abundance analysis of its disentangled spectrum. The improved accuracy (at the 2% level) on the stellar masses provides a useful basis for the comparison of the observed pulsation frequencies with suitable theoretical models. Based on observations obtained at the 1.93-m telescope of the Observatoire de Haute Provence, the 1.2-m Mercator telescope at the Roque de los Muchachos Observatory (in the framework of the Hermes Consortium) and the 1.5-m Wyeth telescope at Oak Ridge Observatory.Full Table 4 is only available in electronic form at http://www.aanda.org

Time-resolved processes in a pulsed electrical discharge in argon bubbles in water

NASA Astrophysics Data System (ADS)

Gershman, S.; Belkind, A.

2010-12-01

A phenomenological picture of a pulsed electrical discharge in gas bubbles in water is produced by combining electrical, spectroscopic, and imaging characterization methods. The discharge is generated by applying 1 μ s pulses of 5 to 20 kV between a needle and a disk electrode submerged in water. An Ar gas bubble surrounds the tip of the needle electrode. Imaging, electrical characteristics, and time-resolved optical emission spectroscopic data suggest a fast streamer propagation mechanism and the formation of a plasma channel in the bubble. Comparing the electrical and imaging data for consecutive pulses applied to the bubble at a frequency of 1 Hz indicates that each discharge proceeds as an entirely new process with no memory of the previous discharge aside from the presence of long-lived chemical species, such as ozone and oxygen. Imaging and electrical data show the presence of two discharge events during each applied voltage pulse, a forward discharge near the beginning of the applied pulse depositing charge on the surface of the bubble and a reverse discharge removing the accumulated charge from the water/gas interface when the applied voltage is turned off. The pd value of ~ 300-500 torr cm, the 1 μs long pulse duration, low repetition rate, and unidirectional character of the applied voltage pulses make the discharge process here unique compared to the traditional corona or dielectric barrier discharges.

FT-Raman and NIR spectroscopy data fusion strategy for multivariate qualitative analysis of food fraud.

PubMed

Márquez, Cristina; López, M Isabel; Ruisánchez, Itziar; Callao, M Pilar

2016-12-01

Two data fusion strategies (high- and mid-level) combined with a multivariate classification approach (Soft Independent Modelling of Class Analogy, SIMCA) have been applied to take advantage of the synergistic effect of the information obtained from two spectroscopic techniques: FT-Raman and NIR. Mid-level data fusion consists of merging some of the previous selected variables from the spectra obtained from each spectroscopic technique and then applying the classification technique. High-level data fusion combines the SIMCA classification results obtained individually from each spectroscopic technique. Of the possible ways to make the necessary combinations, we decided to use fuzzy aggregation connective operators. As a case study, we considered the possible adulteration of hazelnut paste with almond. Using the two-class SIMCA approach, class 1 consisted of unadulterated hazelnut samples and class 2 of samples adulterated with almond. Models performance was also studied with samples adulterated with chickpea. The results show that data fusion is an effective strategy since the performance parameters are better than the individual ones: sensitivity and specificity values between 75% and 100% for the individual techniques and between 96-100% and 88-100% for the mid- and high-level data fusion strategies, respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

DOE PAGES

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

2018-03-13

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

The clustering of the SDSS-IV extended Baryon Oscillation Spectroscopic Survey DR14 quasar sample: anisotropic Baryon Acoustic Oscillations measurements in Fourier-space with optimal redshift weights

NASA Astrophysics Data System (ADS)

Wang, Dandan; Zhao, Gong-Bo; Wang, Yuting; Percival, Will J.; Ruggeri, Rossana; Zhu, Fangzhou; Tojeiro, Rita; Myers, Adam D.; Chuang, Chia-Hsun; Baumgarten, Falk; Zhao, Cheng; Gil-Marín, Héctor; Ross, Ashley J.; Burtin, Etienne; Zarrouk, Pauline; Bautista, Julian; Brinkmann, Jonathan; Dawson, Kyle; Brownstein, Joel R.; de la Macorra, Axel; Schneider, Donald P.; Shafieloo, Arman

2018-06-01

We present a measurement of the anisotropic and isotropic Baryon Acoustic Oscillations (BAO) from the extended Baryon Oscillation Spectroscopic Survey Data Release 14 quasar sample with optimal redshift weights. Applying the redshift weights improves the constraint on the BAO dilation parameter α(zeff) by 17 per cent. We reconstruct the evolution history of the BAO distance indicators in the redshift range of 0.8 < z < 2.2. This paper is part of a set that analyses the eBOSS DR14 quasar sample.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

Vibrational Micro-Spectroscopy of Human Tissues Analysis: Review.

PubMed

Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y

2017-05-04

Vibrational spectroscopy (Infrared (IR) and Raman) and, in particular, micro-spectroscopy and micro-spectroscopic imaging have been used to characterize developmental changes in tissues, to monitor these changes in cell cultures and to detect disease and drug-induced modifications. The conventional methods for biochemical and histophatological tissue characterization necessitate complex and "time-consuming" sample manipulations and the results are rarely quantifiable. The spectroscopy of molecular vibrations using mid-IR or Raman techniques has been applied to samples of human tissue. This article reviews the application of these vibrational spectroscopic techniques for analysis of biological tissue published between 2005 and 2015.

The HITRAN2016 molecular spectroscopic database

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gordon, I. E.; Rothman, L. S.; Hill, C.

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is comprised of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additionalmore » absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 200 additional significant molecules have been added to the database.« less

Cosmic homogeneity: a spectroscopic and model-independent measurement

NASA Astrophysics Data System (ADS)

Gonçalves, R. S.; Carvalho, G. C.; Bengaly, C. A. P., Jr.; Carvalho, J. C.; Bernui, A.; Alcaniz, J. S.; Maartens, R.

2018-03-01

Cosmology relies on the Cosmological Principle, i.e. the hypothesis that the Universe is homogeneous and isotropic on large scales. This implies in particular that the counts of galaxies should approach a homogeneous scaling with volume at sufficiently large scales. Testing homogeneity is crucial to obtain a correct interpretation of the physical assumptions underlying the current cosmic acceleration and structure formation of the Universe. In this letter, we use the Baryon Oscillation Spectroscopic Survey to make the first spectroscopic and model-independent measurements of the angular homogeneity scale θh. Applying four statistical estimators, we show that the angular distribution of galaxies in the range 0.46 < z < 0.62 is consistent with homogeneity at large scales, and that θh varies with redshift, indicating a smoother Universe in the past. These results are in agreement with the foundations of the standard cosmological paradigm.

Measurement of gadolinium retention: current status and review from an applied radiation physics perspective.

PubMed

Gräfe, James L; McNeill, Fiona E

2018-06-28

This article briefly reviews the main measurement techniques for the non-invasive detection of residual gadolinium (Gd) in those exposed to gadolinium-based contrast agents (GBCAs). Approach and Main results: The current status of in vivo Gd measurement is discussed and is put into the context of concerns within the radiology community. The main techniques are based on applied atomic/nuclear medicine utilizing the characteristic atomic and nuclear spectroscopic signature of Gd. The main emission energies are in the 40-200 keV region and require spectroscopic detectors with good energy resolution. The two main techniques, prompt gamma neutron activation analysis and x-ray fluorescence, provide adequate detection limits for in vivo measurement, whilst delivering a low effective radiation dose on the order of a few µSv. Gadolinium is being detected in measureable quantities in people with healthy renal function who have received FDA approved GBCAs. The applied atomic/nuclear medicine techniques discussed in this review will be useful in determining the significance of this retention, and will help on advising future administration protocols.

pH-specific hydrothermal assembly of binary and ternary Pb(II)-(O,N-carboxylic acid) metal organic framework compounds: correlation of aqueous solution speciation with variable dimensionality solid-state lattice architecture and spectroscopic signatures.

PubMed

Gabriel, C; Perikli, M; Raptopoulou, C P; Terzis, A; Psycharis, V; Mateescu, C; Jakusch, T; Kiss, T; Bertmer, M; Salifoglou, A

2012-09-03

Hydrothermal pH-specific reactivity in the binary/ternary systems of Pb(II) with the carboxylic acids N-hydroxyethyl-iminodiacetic acid (Heida), 1,3-diamino-2-hydroxypropane-N,N,N',N'-tetraacetic acid (Dpot), and 1,10-phenanthroline (Phen) afforded the new well-defined crystalline compounds [Pb(Heida)](n)·nH(2)O(1), [Pb(Phen)(Heida)]·4H(2)O(2), and [Pb(3)(NO(3))(Dpot)](n)(3). All compounds were characterized by elemental analysis, FT-IR, solution or/and solid-state NMR, and single-crystal X-ray diffraction. The structures in 1-2 reveal the presence of a Pb(II) center coordinated to one Heida ligand, with 1 exhibiting a two-dimensional (2D) lattice extending to a three-dimensional (3D) one through H-bonding interactions. The concurrent aqueous speciation study of the binary Pb(II)-Heida system projects species complementing the synthetic efforts, thereby lending credence to a global structural speciation strategy in investigating binary/ternary Pb(II)-Heida/Phen systems. The involvement of Phen in 2 projects the significance of nature and reactivity potential of N-aromatic chelators, disrupting the binary lattice in 1 and influencing the nature of the ultimately arising ternary 3D lattice. 3 is a ternary coordination polymer, where Pb(II)-Dpot coordination leads to a 2D metal-organic-framework material with unique architecture. The collective physicochemical properties of 1-3 formulate the salient features of variable dimensionality metal-organic-framework lattices in binary/ternary Pb(II)-(hydroxy-carboxylate) structures, based on which new Pb(II) materials with distinct architecture and spectroscopic signature can be rationally designed and pursued synthetically.

Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8.

PubMed

Hegde, Vinay I; Tan, Jin-Chong; Waghmare, Umesh V; Cheetham, Anthony K

2013-10-17

We determine the nonlinear mechanical behavior of a prototypical zeolitic imidazolate framework (ZIF-8) along two modes of mechanical failure in response to tensile and shear forces using first-principles simulations. Our generalized stacking fault energy surface reveals an intrinsic stacking fault of surprisingly low energy comparable to that in copper, though the energy barrier associated with its formation is much higher. The lack of vibrational spectroscopic evidence for such faults in experiments can be explained with the structural instability of the barrier state to form a denser and disordered state of ZIF-8 seen in our analysis, that is, large shear leads to its amorphization rather than formation of faults.

Efficient photocatalytic degradation of rhodamine 6G with a quantum dot-metal organic framework nanocomposite.

PubMed

Kaur, Rajnish; Vellingiri, Kowsalya; Kim, Ki-Hyun; Paul, A K; Deep, Akash

2016-07-01

The hybrid structures of metal organic frameworks (MOFs) and nanoparticles may offer the realization of effective photocatalytic materials due to combined benefits of the porous and molecular sieving properties of MOF matrix and the functional characteristics of encapsulated nanoparticles. In this study, cadmium telluride (CdTe) quantum dots (QD) are conjugated with a europium-MOF for the synthesis of a novel nanocomposite material with photocatalytic properties. Successful synthesis of a QD/Eu-MOF nanocomposite was characterized with various spectroscopic and microscopic techniques. This QD/Eu-MOF is found to be an effective catalyst to complete the degradation of Rhodamine 6G dye within 50 min. Copyright © 2016 Elsevier Ltd. All rights reserved.

Are highly morphed peptide frameworks lurking silently in microbial genomes valuable as next generation antibiotic scaffolds?

PubMed

Walsh, Christopher T

2017-07-01

Antibiotics are a therapeutic class that, once deployed, select for resistant bacterial pathogens and so shorten their useful life cycles. As a consequence new versions of antibiotics are constantly needed. Among the antibiotic natural products, morphed peptide scaffolds, converting conformationally mobile, short-lived linear peptides into compact, rigidified small molecule frameworks, act on a wide range of bacterial targets. Advances in bacterial genome mining, biosynthetic gene cluster prediction and expression, and mass spectroscopic structure analysis suggests many more peptides, modified both in side chains and peptide backbones, await discovery. Such molecules may turn up new bacterial targets and be starting points for combinatorial or semisynthetic manipulations to optimize activity and pharmacology parameters.

Macromolecular Competition Titration Method: Accessing Thermodynamics of the Unmodified Macromolecule–Ligand Interactions Through Spectroscopic Titrations of Fluorescent Analogs

PubMed Central

Bujalowski, Wlodzimierz; Jezewska, Maria J.

2011-01-01

Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand–macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein–nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein–nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein–nucleic acid interactions, it can generally be applied to any ligand–macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. PMID:21195223

Surface Modification and Nanojunction Fabrication with Molecular Metal Wires

DTIC Science & Technology

2012-12-21

single - crystal X-ray diffraction studies of 2 and 3. Both the single - crystal structural data of 2 and 3 and the spectroscopic/voltammetric data...structure, magnetic properties, and single -molecule conductance of two new trinuclear metal string complexes, [Ni3(dzp)4(NCS)2] (2) and [ Co3 (dzp)4(NCS...modifying the crystallization conditions. The [s- Co3 (dpa)4(Cl)2] contains a symmetrical tricobalt framework with identical Co–Co bond lengths (2.34 Å

Molecular Structures of Al/Si and Fe/Si Coprecipitates and the Implication for Selenite Removal

PubMed Central

Chan, Ya-Ting; Kuan, Wen-Hui; Tzou, Yu-Min; Chen, Tsan-Yao; Liu, Yu-Ting; Wang, Ming-Kuang; Teah, Heng-Yi

2016-01-01

Aluminum and iron oxides have been often used in the coagulation processes during water purification due to their unique surface properties toward anions. In the presence of silica, the coprecipitation of Al/Si or Fe/Si might decrease the efficiency of wastewater purification and reuse. In this study, surface properties and molecular structures of Al/Si and Fe/Si coprecipitates were characterized using spectroscopic techniques. Also, the selenite removal efficiency of Al/Si and Fe/Si coprecipitates in relation to their surface and structural properties was investigated. While dissolved silicate increased with increasing pH from Fe/Si coprecipitates, less than 7% of silicate was discernible from Al/Si samples over the range from acidic to alkaline conditions. Our spectroscopic results showed that the associations between Al and Si were relatively stronger than that between Fe and Si in coprecipitates. In Al/Si coprecipitates, core-shell structures were developed with AlO6/AlO4 domains as the shells and Si frameworks polymerized from the SiO2 as the cores. However, Si framework remained relatively unchanged upon coprecipitation with Fe hydroxides in Fe/Si samples. The Si core with Al shell structure of Al/Si coprecipitates shielded the negative charges from SiO2 and thereby resulted in a higher adsorption capacity of selenite than Fe/Si coprecipitates. PMID:27095071

VizieR Online Data Catalog: Spectroscopic Indicators in SeisMic Archive (SISMA) (Rainer+, 2016)

NASA Astrophysics Data System (ADS)

Rainer, M.; Poretti, E.; Misto, A.; Panzera, M. R.; Molinaro, M.; Cepparo, F.; Roth, M.; Michel, E.; Monteiro, M. J. P. F. G.

2017-02-01

We created a large database of physical parameters and variability indicators by fully reducing and analyzing the large number of spectra taken to complement the asteroseismic observations of the COnvection, ROtation and planetary Transits (CoRoT) satellite. CoRoT was launched on 2006 December 27 and it was retired on 2013 June 24. 7103 spectra of 261 stars obtained with the ESO echelle spectrograph High Accuracy Radial velocity Planet Searcher (HARPS) have been stored in the VO-compliant database Spectroscopic Indicators in a SeisMic Archive (SISMA; http://sisma.brera.inaf.it/), along with the CoRoT photometric data of the 72 CoRoT asteroseismic targets. The ground-based activities started with the Large Programme 178.D-0361 using the FEROS spectrograph at the 2.2m telescope of the ESO-La Silla Observatory, and continued with the Large Programmes LP182.D-0356 and LP185.D-0056 using the HARPS instrument at the 3.6m ESO telescope. In the framework of the awarded two HARPS Large Programmes, 15 nights were allocated each semester over nine semesters, from 2008 December to 2013 January, for a total of 135 nights. The HARPS spectrograph covers the spectral range from 3780 to 6910Å, distributed over echelle orders 89-161. We usually used it in the high-efficiency mode EGGS, with resolving power R=80000 to obtain high signal-to-noise ratio (S/N) spectroscopic time series. All of the data (reduced spectra, indicators, and photometric series) are stored as either FITS or PDF files in the SISMA archive and can be accessed at http://sisma.brera.inaf.it/. The data can also be accessed through the Seismic Plus portal (http://voparis-spaceinn.obspm.fr/seismic-plus/), developed in the framework of the SpaceInn project in order to gather and help coordinated access to several different solar and stellar seismic data sources. (1 data file).

Electron delocalization and charge mobility as a function of reduction in a metal-organic framework.

PubMed

Aubrey, Michael L; Wiers, Brian M; Andrews, Sean C; Sakurai, Tsuneaki; Reyes-Lillo, Sebastian E; Hamed, Samia M; Yu, Chung-Jui; Darago, Lucy E; Mason, Jarad A; Baeg, Jin-Ook; Grandjean, Fernande; Long, Gary J; Seki, Shu; Neaton, Jeffrey B; Yang, Peidong; Long, Jeffrey R

2018-06-04

Conductive metal-organic frameworks are an emerging class of three-dimensional architectures with degrees of modularity, synthetic flexibility and structural predictability that are unprecedented in other porous materials. However, engendering long-range charge delocalization and establishing synthetic strategies that are broadly applicable to the diverse range of structures encountered for this class of materials remain challenging. Here, we report the synthesis of K x Fe 2 (BDP) 3 (0 ≤ x ≤ 2; BDP 2-  = 1,4-benzenedipyrazolate), which exhibits full charge delocalization within the parent framework and charge mobilities comparable to technologically relevant polymers and ceramics. Through a battery of spectroscopic methods, computational techniques and single-microcrystal field-effect transistor measurements, we demonstrate that fractional reduction of Fe 2 (BDP) 3 results in a metal-organic framework that displays a nearly 10,000-fold enhancement in conductivity along a single crystallographic axis. The attainment of such properties in a K x Fe 2 (BDP) 3 field-effect transistor represents the realization of a general synthetic strategy for the creation of new porous conductor-based devices.

Silver-induced reconstruction of an adeninate-based metal–organic framework for encapsulation of luminescent adenine-stabilized silver clusters† †Electronic supplementary information (ESI) available: Experimental details and additional structural, physicochemical and optical characterisation. See DOI: 10.1039/c6tc00260a Click here for additional data file.

PubMed Central

Jonckheere, Dries; Coutino-Gonzalez, Eduardo; Baekelant, Wouter; Bueken, Bart; Reinsch, Helge; Stassen, Ivo; Fenwick, Oliver; Richard, Fanny; Samorì, Paolo; Ameloot, Rob; Hofkens, Johan

2016-01-01

Bright luminescent silver-adenine species were successfully stabilized in the pores of the MOF-69A (zinc biphenyldicarboxylate) metal–organic framework, starting from the intrinsically blue luminescent bio-MOF-1 (zinc adeninate 4,4′-biphenyldicarboxylate). Bio-MOF-1 is transformed to the MOF-69A framework by selectively leaching structural adenine linkers from the original framework using silver nitrate solutions in aqueous ethanol. Simultaneously, bright blue-green luminescent silver-adenine clusters are formed inside the pores of the recrystallized MOF-69A matrix in high local concentrations. The structural transition and concurrent changes in optical properties were characterized using a range of structural, physicochemical and spectroscopic techniques (steady-state and time-resolved luminescence, quantum yield determination, fluorescence microscopy). The presented results open new avenues for exploring the use of MOFs containing luminescent silver clusters for solid-state lighting and sensor applications. PMID:28496980

In situ spectroscopic ellipsometry study of low-temperature epitaxial silicon growth

NASA Astrophysics Data System (ADS)

Halagačka, L.; Foldyna, M.; Leal, R.; Roca i Cabarrocas, P.

2018-07-01

Low-temperature growth of doped epitaxial silicon layers is a promising way to reduce the cost of p-n junction formation in c-Si solar cells. In this work, we study process of highly doped epitaxial silicon layer growth using in situ spectroscopic ellipsometry. The film was deposited by plasma-enhanced chemical vapor deposition (PECVD) on a crystalline silicon substrate at a low substrate temperature of 200 °C. In the deposition process, SiF4 was used as a precursor, B2H6 as doping gas, and a hydrogen/argon mixture as carrier gas. A spectroscopic ellipsometer with a wide spectral range was used for in situ spectroscopic measurements. Since the temperature during process is 200 °C, the optical functions of silicon differ from these at room temperature and have to be adjusted. Thickness of the epitaxial silicon layer was fitted on in situ ellipsometric data. As a result we were able to determine the dynamics of epitaxial layer growth, namely initial layer formation time and epitaxial growth rate. This study opens new perspectives in understanding and monitoring the epitaxial silicon deposition processes as the model fitting can be applied directly during the growth.

Spectroscopic and theoretical studies of charge-transfer interaction of 1-(2-pyridylazo)-2-napthol with nitroaromatics

NASA Astrophysics Data System (ADS)

Karmakar, Animesh; Singh, Bula

2017-05-01

1-(2-Pyridylazo)-2-napthol (hereafter 1Q) is widely used as a chelating ligand applied in chelatometric, spectrophotometric analysis of metal ions. It appeared from the literature survey that no inclusion complex of 1Q was reported with nitroaromatics. The formation of charge-transfer complex gives an opportunity to improve the physico-chemical properties of different donors. So the complex of 1Q with 4-nitrophenol (4-NP), 2,4-dinitrophenol (2,4-DNP), picric acid (PA), and 3,5-dinitrosalicylic acid (3,5-DNSA) was described in this work in methanol medium. The ground and excited state binding constants and other spectroscopic data have been determined using UV-vis and fluorescence spectroscopic studies. All the complexes have been synthesized and characterized using FT-IR, 1H NMR, and elemental analysis. Spectroscopic data reveal that 1Q joins by a N+sbnd Hsbnd O- type hydrogen bond with nitroaromatics. Job's plot of the continuous variation of absorbance indicates that stoichiometry of CT-complex was 1:1. Thermal stability of the synthesized complex has determined by TGA-DTA analysis. Energy-minimization DFT calculation further supported the formation of the H-bonded charge-transfer adduct.

Highly accelerated lifetime for externally applied bond critical fiber-reinforced polymer (FRP) infrastructure materials.

DOT National Transportation Integrated Search

2014-03-01

This report describes a research project to investigate accelerated aging protocols for fiber-reinforced : polymer (FRP) reinforcement of concrete. This research was conducted in three stages. In the first : stage, various spectroscopic techniques we...

On the magnetic polarizability tensor of US coinage

NASA Astrophysics Data System (ADS)

Davidson, John L.; Abdel-Rehim, Omar A.; Hu, Peipei; Marsh, Liam A.; O'Toole, Michael D.; Peyton, Anthony J.

2018-03-01

The magnetic dipole polarizability tensor of a metallic object gives unique information about the size, shape and electromagnetic properties of the object. In this paper, we present a novel method of coin characterization based on the spectroscopic response of the absolute tensor. The experimental measurements are validated using a combination of tests with a small set of bespoke coin surrogates and simulated data. The method is applied to an uncirculated set of US coins. Measured and simulated spectroscopic tensor responses of the coins show significant differences between different coin denominations. The presented results are encouraging as they strongly demonstrate the ability to characterize coins using an absolute tensor approach.

Fitting by Orthonormal Polynomials of Silver Nanoparticles Spectroscopic Data

NASA Astrophysics Data System (ADS)

Bogdanova, Nina; Koleva, Mihaela

2018-02-01

Our original Orthonormal Polynomial Expansion Method (OPEM) in one-dimensional version is applied for first time to describe the silver nanoparticles (NPs) spectroscopic data. The weights for approximation include experimental errors in variables. In this way we construct orthonormal polynomial expansion for approximating the curve on a non equidistant point grid. The corridors of given data and criteria define the optimal behavior of searched curve. The most important subinterval of spectra data is investigated, where the minimum (surface plasmon resonance absorption) is looking for. This study describes the Ag nanoparticles produced by laser approach in a ZnO medium forming a AgNPs/ZnO nanocomposite heterostructure.

Aziridinyl-substituted benzo-1,4-quinones: A preliminary investigation on the theoretical and experimental studies of their structure and spectroscopic properties

NASA Astrophysics Data System (ADS)

Šarlauskas, Jonas; Tamulienė, Jelena; Čėnas, Narimantas

2017-05-01

The detailed structure, chemical and spectroscopic properties of the derivatives of the selected 2,5-bis(1-aziridinyl)-benzo-1,4-quinone conformers were studied by applying quantum chemical and experimental methods. The relationship between the structure and chemical activity of the selected 3 bifunctional bioreductive quinonic anticancer agents - aziridinyl benzoquinones (AzBQ compounds) was obtained. The results obtained showed that the position of aziridine rings influenced by the chemical activity of the investigated compound were more significant than the substitutions of the benzene ring of the AzBQ compounds. The solvents influencing this activity were obtained, too.

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.

Physical Chemistry of Sol-Gel Materials Symposium Held during the 213th National Meeting of the American Chemical Society Held in Anaheim, California on March 21-25, 1999

DTIC Science & Technology

2000-05-01

conditions allow us to correlate framework structure and synthesis conditions with hydrothermal stability. Temperature-induced changes in surfactant packing...31 228. SPECTROSCOPIC CHARACTERIZATION OF CdS NANOPARTICLES WITH DIFFERENT CAPPING ENVIONMENTS . Bingsuo ZOU, Reginald Little, Jianping Wang and...Mostafa A. El- Sayed, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 CdS nanoparticles in AOT reverse micelle

Potent HGF/c-Met axis inhibitors from Eucalyptus globulus: the coupling of phloroglucinol and sesquiterpenoid is essential for the activity.

PubMed

Yang, Sheng-Ping; Zhang, Xiao-Wei; Ai, Jing; Gan, Li-She; Xu, Jin-Biao; Wang, Ying; Su, Zu-Shang; Wang, Lu; Ding, Jian; Geng, Mei-Yu; Yue, Jian-Min

2012-09-27

Eucalyptin A (1), together with two known compounds 2 and 3 exhibiting potent inhibition on HGF/c-Met axis, was discovered from the fruits of Eucalyptus globulus. 1 possessed an unprecedented carbon framework of phloroglucinol-coupled sesquiterpenoid, and its structure was elucidated by spectroscopic method and ECD calculation. A brief structure-activity relationship discussion indicated that the coupling of a phloroglucinol and a sesquiterpenoid is essential for the activity.

The Large Area Radio Galaxy Evolution Spectroscopic Survey (LARGESS): survey design, data catalogue and GAMA/WiggleZ spectroscopy

NASA Astrophysics Data System (ADS)

Ching, John H. Y.; Sadler, Elaine M.; Croom, Scott M.; Johnston, Helen M.; Pracy, Michael B.; Couch, Warrick J.; Hopkins, A. M.; Jurek, Russell J.; Pimbblet, K. A.

2017-01-01

We present the Large Area Radio Galaxy Evolution Spectroscopic Survey (LARGESS), a spectroscopic catalogue of radio sources designed to include the full range of radio AGN populations out to redshift z ˜ 0.8. The catalogue covers ˜800 deg2 of sky, and provides optical identifications for 19 179 radio sources from the 1.4 GHz Faint Images of the Radio Sky at Twenty-cm (FIRST) survey down to an optical magnitude limit of Imod < 20.5 in Sloan Digital Sky Survey (SDSS) images. Both galaxies and point-like objects are included, and no colour cuts are applied. In collaboration with the WiggleZ and Galaxy And Mass Assembly (GAMA) spectroscopic survey teams, we have obtained new spectra for over 5000 objects in the LARGESS sample. Combining these new spectra with data from earlier surveys provides spectroscopic data for 12 329 radio sources in the survey area, of which 10 856 have reliable redshifts. 85 per cent of the LARGESS spectroscopic sample are radio AGN (median redshift z = 0.44), and 15 per cent are nearby star-forming galaxies (median z = 0.08). Low-excitation radio galaxies (LERGs) comprise the majority (83 per cent) of LARGESS radio AGN at z < 0.8, with 12 per cent being high-excitation radio galaxies (HERGs) and 5 per cent radio-loud QSOs. Unlike the more homogeneous LERG and QSO sub-populations, HERGs are a heterogeneous class of objects with relatively blue optical colours and a wide dispersion in mid-infrared colours. This is consistent with a picture in which most HERGs are hosted by galaxies with recent or ongoing star formation as well as a classical accretion disc.

Atomic layer deposition in a metal–organic framework: Synthesis, characterization, and performance of a solid acid

DOE PAGES

Rimoldi, Martino; Bernales, Varinia; Borycz, Joshua; ...

2017-01-05

NU-1000, a zirconium-based metal-organic framework featuring mesoporous channels, has been post-synthetically metalated via atomic layer deposition in MOF (AIM) employing dimethylaluminum iso-propoxide ([AlMe 2 iOPr] 2 – DMAI), a milder precursor than widely used trimethylaluminum (AlMe 3 - TMA). The aluminum-modified NU-1000 (Al-NU-1000) has been characterized with a comprehensive suite of techniques that points to the formation of aluminum oxide clusters well dispersed through the framework and stabilized by confinement within small pores intrinsic to the NU-1000 structure. Experimental evidence allows for identification of spectroscopic similarities between Al-NU-1000 and γ-Al 2O 3. Density functional theory modeling provides structures and simulatedmore » spectra the relevance of which can be assessed via comparison to experimental IR and EXAFS data. As a result, the catalytic performance of Al-NU-1000 has been benchmarked against γ-Al 2O 3, with promising results in terms of selectivity.« less

VizieR Online Data Catalog: GOODS-MUSIC catalog updated version (Santini+, 2009)

NASA Astrophysics Data System (ADS)

Santini, P.; Fontana, A.; Grazian, A.; Salimbeni, S.; Fiore, F.; Fontanot, F.; Boutsia, K.; Castelllano, M.; Cristiani, S.; de Santis, C.; Gallozzi, S.; Giallongo, E.; Nonino, M.; Menci, N.; Paris, D.; Pentericci, L.; Vanzella, E.

2009-06-01

The GOODS-MUSIC multiwavelength catalog provides photometric and spectroscopic information for galaxies in the GOODS Southern field. It includes two U images obtained with the ESO 2.2m telescope and one U band image from VLT-VIMOS, the ACS-HST images in four optical (B,V,i,z) bands, the VLT-ISAAC J, H, and Ks bands as well as the Spitzer images at 3.6, 4.5, 5.8, and 8 micron (IRAC) and 24 micron (MIPS). Most of these images have been made publicly available in the coadded version by the GOODS team, while the U band data were retrieved in raw format and reduced by our team. We also collected all the available spectroscopic information from public spectroscopic surveys and cross-correlated the spectroscopic redshifts with our photometric catalog. For the unobserved fraction of the objects, we applied our photometric redshift code to obtain well-calibrated photometric redshifts. The final catalog is made up of 15208 objects, with 209 known stars and 61 AGNs. The major new feature of this updated release is the inclusion of 24 micron photometry. Further improvements concern a revised photometry in the four IRAC bands (mainly based on the use of new PSF-matching kernerls and on a revised procedure for estimating the background), the enlargement of the sample of galaxies with spectroscopic redshifts, the addition of objects selected on the IRAC 4.5 micron image and a more careful selection of AGN sources. (1 data file).

Cosmology with the cosmic web

NASA Astrophysics Data System (ADS)

Forero-Romero, J. E.

2017-07-01

This talk summarizes different algorithms that can be used to trace the cosmic web both in simulations and observations. We present different applications in galaxy formation and cosmology. To finalize, we show how the Dark Energy Spectroscopic Instrument (DESI) could be a good place to apply these techniques.

Free radical OH, a molecule of astrophysical and aeronomic interest. [radio sources (astronomy) - spectroscopic analysis

NASA Technical Reports Server (NTRS)

Mohan, H.; SHARDANAND

1975-01-01

The chemistry and physics of the gaseous OH free radical as it applies to interstellar space, planetary atmospheres, and the sun is presented. Topics considered are: (1) rotational-vibrational transitions; (2) dissociation and ionization processes; (3) spectral characteristics.

Electron density in surface barrier discharge emerging at argon/water interface: quantification for streamers and leaders

NASA Astrophysics Data System (ADS)

Cvetanović, Nikola; Galmiz, Oleksandr; Synek, Petr; Zemánek, Miroslav; Brablec, Antonín; Hoder, Tomáš

2018-02-01

Optical emission spectroscopy, fast intensified CCD imaging and electrical measurements were applied to investigate the basic plasma parameters of surface barrier discharge emerging from a conductive water electrode. The discharge was generated at the triple-line interface of atmospheric pressure argon gas and conductive water solution at the fused silica dielectrics using a sinusoidal high-voltage waveform. The spectroscopic methods of atomic line broadening and molecular spectroscopy were used to determine the electron densities and the gas temperature in the active plasma. These parameters were obtained for both applied voltage polarities and resolved spatially. Two different spectral signatures were identified in the spatially resolved spectra resulting in electron densities differing by two orders of magnitude. It is shown that two discharge mechanisms take a place: the streamer and the leader one, with electron densities of 1014 and 1016 cm-3, respectively. This spectroscopic evidence is supported by the combined diagnostics of electrical current measurements and phase-resolved intensified CCD camera imaging.

Raman spectroscopic differentiation of beef and horse meat using a 671 nm microsystem diode laser

NASA Astrophysics Data System (ADS)

Ebrahim, Halah Al; Sowoidnich, Kay; Kronfeldt, Heinz-Detlef

2013-11-01

A non-invasive Raman spectroscopic approach for meat species identification and quality detection was successfully demonstrated for the two closely related species beef and horse. Fresh beef and horse muscles were cut and ice-stored at 5 °C, and time-dependent Raman measurements were performed daily up to 12 days postmortem. Applying a 671 nm microsystem diode laser and a laser power of 50 mW, spectra were recorded with integration times of 1-4 s. A pronounced offset of the Raman spectra was observed between horse and beef, with high fluorescence background for horse compared to beef for all days of storage. Principal components analysis was applied for data evaluation revealing a clear distinction between beef and horse meat which can be attributed to differences in the myoglobin content of both species. Furthermore, separations according to aging and spoilage for the two species could be identified simultaneously. Therefore, Raman spectroscopy might be an efficient test method for meat species identification in combination with spoilage detection.

Automated Quantitative Spectral Classification of Stars in Areas of the main Meridional Section of the Galaxy

NASA Astrophysics Data System (ADS)

Shvelidze, T. D.; Malyuto, V. D.

Quantitative spectral classification of F, G and K stars with the 70-cm telescope of the Ambastumani Astrophysical Observatory in areas of the main meridional section of the Galaxy, and for which proper motion data are available, has been performed. Fundamental parameters have been obtained for 333 stars in four areas. Space densities of stars of different spectral types, the stellar luminosity function and the relationships between the kinematics and metallicity of stars have been studied. The results have confirmed and completed the conclusions made on the basis of some previous spectroscopic and photometric surveys. Many plates have been obtained for other important directions in the sky: the Kapteyn areas, the Galactic anticentre and the main meridional section of the Galaxy. The data can be treated with the same quantitative method applied here. This method may also be applied to other available and future spectroscopic data of similar resolution, notably that obtained with large format CCD detectors on Schmidt-type telescopes.

Multicomponent quantitative spectroscopic analysis without reference substances based on ICA modelling.

PubMed

Monakhova, Yulia B; Mushtakova, Svetlana P

2017-05-01

A fast and reliable spectroscopic method for multicomponent quantitative analysis of targeted compounds with overlapping signals in complex mixtures has been established. The innovative analytical approach is based on the preliminary chemometric extraction of qualitative and quantitative information from UV-vis and IR spectral profiles of a calibration system using independent component analysis (ICA). Using this quantitative model and ICA resolution results of spectral profiling of "unknown" model mixtures, the absolute analyte concentrations in multicomponent mixtures and authentic samples were then calculated without reference solutions. Good recoveries generally between 95% and 105% were obtained. The method can be applied to any spectroscopic data that obey the Beer-Lambert-Bouguer law. The proposed method was tested on analysis of vitamins and caffeine in energy drinks and aromatic hydrocarbons in motor fuel with 10% error. The results demonstrated that the proposed method is a promising tool for rapid simultaneous multicomponent analysis in the case of spectral overlap and the absence/inaccessibility of reference materials.

Spectroscopic Terahertz Imaging at Room Temperature Employing Microbolometer Terahertz Sensors and Its Application to the Study of Carcinoma Tissues

PubMed Central

Kašalynas, Irmantas; Venckevičius, Rimvydas; Minkevičius, Linas; Sešek, Aleksander; Wahaia, Faustino; Tamošiūnas, Vincas; Voisiat, Bogdan; Seliuta, Dalius; Valušis, Gintaras; Švigelj, Andrej; Trontelj, Janez

2016-01-01

A terahertz (THz) imaging system based on narrow band microbolometer sensors (NBMS) and a novel diffractive lens was developed for spectroscopic microscopy applications. The frequency response characteristics of the THz antenna-coupled NBMS were determined employing Fourier transform spectroscopy. The NBMS was found to be a very sensitive frequency selective sensor which was used to develop a compact all-electronic system for multispectral THz measurements. This system was successfully applied for principal components analysis of optically opaque packed samples. A thin diffractive lens with a numerical aperture of 0.62 was proposed for the reduction of system dimensions. The THz imaging system enhanced with novel optics was used to image for the first time non-neoplastic and neoplastic human colon tissues with close to wavelength-limited spatial resolution at 584 GHz frequency. The results demonstrated the new potential of compact RT THz imaging systems in the fields of spectroscopic analysis of materials and medical diagnostics. PMID:27023551

Vibrational monitor of early demineralization in tooth enamel after in vitro exposure to phosphoridic liquid

NASA Astrophysics Data System (ADS)

Pezzotti, Giuseppe; Adachi, Tetsuya; Gasparutti, Isabella; Vincini, Giulio; Zhu, Wenliang; Boffelli, Marco; Rondinella, Alfredo; Marin, Elia; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

2017-02-01

The Raman spectroscopic method has been applied to quantitatively assess the in vitro degree of demineralization in healthy human teeth. Based on previous evaluations of Raman selection rules (empowered by an orientation distribution function (ODF) statistical algorithm) and on a newly proposed analysis of phonon density of states (PDOS) for selected vibrational modes of the hexagonal structure of hydroxyapatite, a molecular-scale evaluation of the demineralization process upon in vitro exposure to a highly acidic beverage (i.e., CocaCola™ Classic, pH = 2.5) could be obtained. The Raman method proved quite sensitive and spectroscopic features could be directly related to an increase in off-stoichiometry of the enamel surface structure since the very early stage of the demineralization process (i.e., when yet invisible to other conventional analytical techniques). The proposed Raman spectroscopic algorithm might possess some generality for caries risk assessment, allowing a prompt non-contact diagnostic practice in dentistry.

The Hydrothermal Diamond Anvil Cell (HDAC) for raman spectroscopic studies of geologic fluids at high pressures and temperatures

USGS Publications Warehouse

Schmidt, Christian; Chou, I-Ming; Dubessy, Jean; Caumon, Marie-Camille; Pérez, Fernando Rull

2012-01-01

In this chapter, we describe the hydrothermal diamond-anvil cell (HDAC), which is specifically designed for experiments on systems with aqueous fluids to temperatures up to ⬚~1000ºC and pressures up to a few GPa to tens of GPa. This cell permits optical observation of the sample and the in situ determination of properties by ‘photon-in photon-out’ techniques such as Raman spectroscopy. Several methods for pressure measurement are discussed in detail including the Raman spectroscopic pressure sensors a-quartz, berlinite, zircon, cubic boron nitride (c-BN), and 13C-diamond, the fluorescence sensors ruby (α-Al2O3:Cr3+), Sm:YAG (Y3Al5O12:Sm3+) and SrB4O7:Sm2+, and measurements of phase-transition temperatures. Furthermore, we give an overview of published Raman spectroscopic studies of geological fluids to high pressures and temperatures, in which diamond anvil cells were applied.

Chapter 7: The hydrothermal diamond anvil cell (HDAC) for Raman spectroscopic studies of geological fluids at high pressures and temperatures

USGS Publications Warehouse

Schmidt, Christian; Chou, I-Ming; Dubessy, J.; Caumon, M.-C.; Rull, F.

2012-01-01

In this chapter, we describe the hydrothermal diamond-anvil cell (HDAC), which is specifically designed for experiments on systems with aqueous fluids to temperatures up to ~1000ºC and pressures up to a few GPa to tens of GPa. This cell permits optical observation of the sample and the in situ determination of properties by ‘photon-in photon-out’ techniques such as Raman spectroscopy. Several methods for pressure measurement are discussed in detail including the Raman spectroscopic pressure sensors a-quartz, berlinite, zircon, cubic boron nitride (c-BN), and 13C-diamond, the fluorescence sensors ruby (α-Al2O3:Cr3+), Sm:YAG (Y3Al5O12:Sm3+) and SrB4O7:Sm2+, and measurements of phase-transition temperatures. Furthermore, we give an overview of published Raman spectroscopic studies of geological fluids to high pressures and temperatures, in which diamond anvil cells were applied.

Electrochemical and spectroscopic study on the interaction between isoprenaline and DNA using multivariate curve resolution-alternating least squares.

PubMed

Ni, Yongnian; Wei, Min; Kokot, Serge

2011-11-01

Interaction of isoprenaline (ISO) with calf-thymus DNA was studied by spectroscopic and electrochemical methods. The behavior of ISO was investigated at a glassy carbon electrode (GCE) by cyclic voltammetry (CV) and differential pulse stripping voltammetry (DPSV); ISO was oxidized and an irreversible oxidation peak was observed. The binding constant K and the stoichiometric coefficient m of ISO with DNA were evaluated. Also, with the addition of DNA, hyperchromicity of the UV-vis absorption spectra of ISO was noted, while the fluorescence intensity decreased significantly. Multivariate curve resolution-alternating least squares (MCR-ALS) chemometrics method was applied to resolve the combined spectroscopic data matrix, which was obtained by the UV-vis and fluorescence methods. Pure spectra of ISO, DNA and ISO-DNA complex, and their concentration profiles were then successfully obtained. The results indicated that the ISO molecule intercalated into the base-pairs of DNA, and the complex of ISO-DNA was formed. Copyright © 2011 Elsevier B.V. All rights reserved.

Automated processing for proton spectroscopic imaging using water reference deconvolution.

PubMed

Maudsley, A A; Wu, Z; Meyerhoff, D J; Weiner, M W

1994-06-01

Automated formation of MR spectroscopic images (MRSI) is necessary before routine application of these methods is possible for in vivo studies; however, this task is complicated by the presence of spatially dependent instrumental distortions and the complex nature of the MR spectrum. A data processing method is presented for completely automated formation of in vivo proton spectroscopic images, and applied for analysis of human brain metabolites. This procedure uses the water reference deconvolution method (G. A. Morris, J. Magn. Reson. 80, 547(1988)) to correct for line shape distortions caused by instrumental and sample characteristics, followed by parametric spectral analysis. Results for automated image formation were found to compare favorably with operator dependent spectral integration methods. While the water reference deconvolution processing was found to provide good correction of spatially dependent resonance frequency shifts, it was found to be susceptible to errors for correction of line shape distortions. These occur due to differences between the water reference and the metabolite distributions.

Masses and luminosities for 342 stars from the PennState-Toruń Centre for Astronomy Planet Search

NASA Astrophysics Data System (ADS)

Adamczyk, M.; Deka-Szymankiewicz, B.; Niedzielski, A.

2016-03-01

Aims: We present revised basic astrophysical stellar parameters: the masses, luminosities, ages, and radii for 342 stars from the PennState-Toruń Centre for Astronomy Planet Search. For 327 stars the atmospheric parameters were already available in the literature. For the other 15 objects we also present spectroscopic atmospheric parameters: the effective temperatures, surface gravities, and iron abundances. Methods: Spectroscopic atmospheric parameters were obtained with a standard spectroscopic analysis procedure, using ARES and MOOG, or TGVIT codes. To refine the stellar masses, ages, and luminosities, we applied a Bayesian method. Results: The revised stellar masses for 342 stars and their uncertainties are generally lower than previous estimates. Atmospheric parameters for 13 objects are determined here for the first time. Table 3 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/587/A119

The redshift distribution of cosmological samples: a forward modeling approach

NASA Astrophysics Data System (ADS)

Herbel, Jörg; Kacprzak, Tomasz; Amara, Adam; Refregier, Alexandre; Bruderer, Claudio; Nicola, Andrina

2017-08-01

Determining the redshift distribution n(z) of galaxy samples is essential for several cosmological probes including weak lensing. For imaging surveys, this is usually done using photometric redshifts estimated on an object-by-object basis. We present a new approach for directly measuring the global n(z) of cosmological galaxy samples, including uncertainties, using forward modeling. Our method relies on image simulations produced using \\textsc{UFig} (Ultra Fast Image Generator) and on ABC (Approximate Bayesian Computation) within the MCCL (Monte-Carlo Control Loops) framework. The galaxy population is modeled using parametric forms for the luminosity functions, spectral energy distributions, sizes and radial profiles of both blue and red galaxies. We apply exactly the same analysis to the real data and to the simulated images, which also include instrumental and observational effects. By adjusting the parameters of the simulations, we derive a set of acceptable models that are statistically consistent with the data. We then apply the same cuts to the simulations that were used to construct the target galaxy sample in the real data. The redshifts of the galaxies in the resulting simulated samples yield a set of n(z) distributions for the acceptable models. We demonstrate the method by determining n(z) for a cosmic shear like galaxy sample from the 4-band Subaru Suprime-Cam data in the COSMOS field. We also complement this imaging data with a spectroscopic calibration sample from the VVDS survey. We compare our resulting posterior n(z) distributions to the one derived from photometric redshifts estimated using 36 photometric bands in COSMOS and find good agreement. This offers good prospects for applying our approach to current and future large imaging surveys.

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

NASA Astrophysics Data System (ADS)

Lutz, Jesse J.; Duan, Xiaofeng F.; Ranasinghe, Duminda S.; Jin, Yifan; Margraf, Johannes T.; Perera, Ajith; Burggraf, Larry W.; Bartlett, Rodney J.

2018-05-01

Accurate optical characterization of the closo-Si12C12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si12C12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC2, Si2Cn (n = 1-3), and Si3Cn (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of SinC and Sin-1C7-n (n = 4-6). TD-DFT approaches are then applied to the SinCn (n = 4-12) clusters and unique spectroscopic signatures of closo-Si12C12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si4C4)4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

The redshift distribution of cosmological samples: a forward modeling approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herbel, Jörg; Kacprzak, Tomasz; Amara, Adam

Determining the redshift distribution n ( z ) of galaxy samples is essential for several cosmological probes including weak lensing. For imaging surveys, this is usually done using photometric redshifts estimated on an object-by-object basis. We present a new approach for directly measuring the global n ( z ) of cosmological galaxy samples, including uncertainties, using forward modeling. Our method relies on image simulations produced using \\textsc(UFig) (Ultra Fast Image Generator) and on ABC (Approximate Bayesian Computation) within the MCCL (Monte-Carlo Control Loops) framework. The galaxy population is modeled using parametric forms for the luminosity functions, spectral energy distributions, sizesmore » and radial profiles of both blue and red galaxies. We apply exactly the same analysis to the real data and to the simulated images, which also include instrumental and observational effects. By adjusting the parameters of the simulations, we derive a set of acceptable models that are statistically consistent with the data. We then apply the same cuts to the simulations that were used to construct the target galaxy sample in the real data. The redshifts of the galaxies in the resulting simulated samples yield a set of n ( z ) distributions for the acceptable models. We demonstrate the method by determining n ( z ) for a cosmic shear like galaxy sample from the 4-band Subaru Suprime-Cam data in the COSMOS field. We also complement this imaging data with a spectroscopic calibration sample from the VVDS survey. We compare our resulting posterior n ( z ) distributions to the one derived from photometric redshifts estimated using 36 photometric bands in COSMOS and find good agreement. This offers good prospects for applying our approach to current and future large imaging surveys.« less

3D Oxidized Graphene Frameworks: An Efficient Adsorbent for Methylene Blue

NASA Astrophysics Data System (ADS)

Pandey, Abhishek; Deb, Madhurima; Tiwari, Shreya; Pawar, Pranav Bhagwan; Saxena, Sumit; Shukla, Shobha

2018-04-01

Extraordinary properties of graphene and its derivatives have found application in varied areas such as energy, electronics, optical devices and sensors, to name a few. Large surface area along with specialized functional groups make these materials attractive for removal of dye molecules in solution via adsorption. Industrial effluents contain large amounts of toxic chemicals resulting in pollution of water bodies, which pose environmental hazards in general. Here we report application of 3D oxidized graphene frameworks in the efficient removal of cationic dye molecules such as methylene blue via adsorption. Systematic parametric studies investigating the effect of the initial dye concentration, pH and contact time have been performed. Spectroscopic analysis of the filtrate suggests that tortuous paths in 3D oxidized graphene frameworks result in efficient removal of dye molecules due to enhanced interaction. The hydroxyl groups retained in these 3D oxidized graphene frameworks facilitate adsorption of the dye molecules while passing through the adsorbent. pH studies suggest that maximum removal efficiency for methylene blue was achieved at pH value of 9. The results suggest that these 3D oxidized graphene frameworks can be used for purification of large volumes of contaminated water from cationic dyes in waste water treatment plants.

Infrared-spectroscopic single-shot laser mapping ellipsometry: Proof of concept for fast investigations of structured surfaces and interactions in organic thin films

NASA Astrophysics Data System (ADS)

Furchner, Andreas; Kratz, Christoph; Gkogkou, Dimitra; Ketelsen, Helge; Hinrichs, Karsten

2017-11-01

We present a novel infrared-spectroscopic laser mapping ellipsometer based on a single-shot measurement concept. The ellipsometric set-up employs multiple analyzers and detectors to simultaneously measure the sample's optical response under different analyzer azimuths. An essential component is a broadly tunable quantum cascade laser (QCL) covering the important marker region of 1800-1540 cm-1. The ellipsometer allows for fast single-wavelength as well as spectroscopic studies with thin-film sensitivity at temporal resolutions of 60 ms per wavelength. We applied the single-shot mapping ellipsometer for the characterization of metal-island enhancement surfaces as well as of molecular interactions in organic thin films. In less than 3 min, a linescan with 1600 steps revealed profile and infrared-enhancement properties of a gradient gold-island film for sensing applications. Spectroscopic measurements were performed to probe the amide I band of thin films of poly(N-isopropylacrylamide) [PNIPAAm], a stimuli-responsive polymer for bioapplications. The QCL spectra agree well with conventional FT-IR ellipsometric results, showing different band components associated with hydrogen-bond interactions between polymer and adsorbed water. Multi-wavelength ellipsometric maps were used to analyze homogeneity and surface contaminations of the polymer films.

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

NASA Astrophysics Data System (ADS)

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

2012-01-01

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

Measurement of two-dimensional thickness of micro-patterned thin film based on image restoration in a spectroscopic imaging reflectometer.

PubMed

Kim, Min-Gab; Kim, Jin-Yong

2018-05-01

In this paper, we introduce a method to overcome the limitation of thickness measurement of a micro-patterned thin film. A spectroscopic imaging reflectometer system that consists of an acousto-optic tunable filter, a charge-coupled-device camera, and a high-magnitude objective lens was proposed, and a stack of multispectral images was generated. To secure improved accuracy and lateral resolution in the reconstruction of a two-dimensional thin film thickness, prior to the analysis of spectral reflectance profiles from each pixel of multispectral images, the image restoration based on an iterative deconvolution algorithm was applied to compensate for image degradation caused by blurring.

Absolute magnitude calibration using trigonometric parallax - Incomplete, spectroscopic samples

NASA Technical Reports Server (NTRS)

Ratnatunga, Kavan U.; Casertano, Stefano

1991-01-01

A new numerical algorithm is used to calibrate the absolute magnitude of spectroscopically selected stars from their observed trigonometric parallax. This procedure, based on maximum-likelihood estimation, can retrieve unbiased estimates of the intrinsic absolute magnitude and its dispersion even from incomplete samples suffering from selection biases in apparent magnitude and color. It can also make full use of low accuracy and negative parallaxes and incorporate censorship on reported parallax values. Accurate error estimates are derived for each of the fitted parameters. The algorithm allows an a posteriori check of whether the fitted model gives a good representation of the observations. The procedure is described in general and applied to both real and simulated data.

Planetary Nebula Candidates Uncovered with the HASH Research Platform

NASA Astrophysics Data System (ADS)

Fragkou, Vasiliki; Bojičić, Ivan; Frew, David; Parker, Quentin

2017-10-01

A detailed examination of new high quality radio catalogues (e.g. Cornish) in combination with available mid-infrared (MIR) satellite imagery (e.g. Glimpse) has allowed us to find 70 new planetary nebula (PN) candidates based on existing knowledge of their typical colors and fluxes. To further examine the nature of these sources, multiple diagnostic tools have been applied to these candidates based on published data and on available imagery in the HASH (Hong Kong/ AAO/ Strasbourg Hα planetary nebula) research platform. Some candidates have previously-missed optical counterparts allowing for spectroscopic follow-up. Indeed, the single object spectroscopically observed so far has turned out to be a bona fide PN.

Spectroscopic characterization of the quantum wires in titanosilicates ETS-4 and ETS-10

NASA Astrophysics Data System (ADS)

Yilmaz, Bilge; Warzywoda, Juliusz; Sacco, Albert, Jr.

2006-08-01

Titanosilicates ETS-4 and ETS-10 contain octahedrally coordinated monatomic semiconductor \\cdots \\mathrm {Ti} -O-Ti-O-\\mathrm {Ti}\\cdots (titania) chains in their frameworks. Titania chains are isolated from one another by a siliceous matrix. Thus, these chains can be regarded as one-dimensional nanostructures, i.e., 'quantum wires'. Diffuse reflectance UV-vis (DR-UV-vis) spectroscopy analysis demonstrated a significant blue-shift of the optical absorption edge (>60 nm) for both ETS-4 and ETS-10 compared to bulk titania. This blue-shift is consistent with the hypothesis that the titania chains in ETS-4 and ETS-10 are acting as quantum wires. A broad range of ETS-4 and ETS-10 samples with diverse crystallo-chemical characteristics was prepared. The DR-UV-vis and Raman spectra of various ETS-4 and ETS-10 samples exhibited different characteristics, which were hypothesized to be related to the titania chain 'quality'. Detailed investigation of the spectroscopic bands associated with the titania chains in ETS-4 was performed for the first time. The 'quality' of these titania chains/quantum wires in ETS-4 and ETS-10 was correlated with the crystal growth mechanisms of these materials. Comparison of the growth mechanisms and the spectroscopic behaviour for ETS-4 and ETS-10 suggests that the control of 'quantum wire quality' via hydrothermal synthesis is possible in ETS-4 but would be difficult in ETS-10.

A Pragmatic Smoothing Method for Improving the Quality of the Results in Atomic Spectroscopy

NASA Astrophysics Data System (ADS)

Bennun, Leonardo

2017-07-01

A new smoothing method for the improvement on the identification and quantification of spectral functions based on the previous knowledge of the signals that are expected to be quantified, is presented. These signals are used as weighted coefficients in the smoothing algorithm. This smoothing method was conceived to be applied in atomic and nuclear spectroscopies preferably to these techniques where net counts are proportional to acquisition time, such as particle induced X-ray emission (PIXE) and other X-ray fluorescence spectroscopic methods, etc. This algorithm, when properly applied, does not distort the form nor the intensity of the signal, so it is well suited for all kind of spectroscopic techniques. This method is extremely effective at reducing high-frequency noise in the signal much more efficient than a single rectangular smooth of the same width. As all of smoothing techniques, the proposed method improves the precision of the results, but in this case we found also a systematic improvement on the accuracy of the results. We still have to evaluate the improvement on the quality of the results when this method is applied over real experimental results. We expect better characterization of the net area quantification of the peaks, and smaller Detection and Quantification Limits. We have applied this method to signals that obey Poisson statistics, but with the same ideas and criteria, it could be applied to time series. In a general case, when this algorithm is applied over experimental results, also it would be required that the sought characteristic functions, required for this weighted smoothing method, should be obtained from a system with strong stability. If the sought signals are not perfectly clean, this method should be carefully applied

Spectroscopic optical coherence tomography for ex vivo brain tumor analysis

NASA Astrophysics Data System (ADS)

Lenz, Marcel; Krug, Robin; Dillmann, Christopher; Gerling, Alexandra; Gerhardt, Nils C.; Welp, Hubert; Schmieder, Kirsten; Hofmann, Martin R.

2017-02-01

For neurosurgeries precise tumor resection is essential for the subsequent recovery of the patients since nearby healthy tissue that may be harmed has a huge impact on the life quality after the surgery. However, so far no satisfying methodology has been established to assist the surgeon during surgery to distinguish between healthy and tumor tissue. Optical Coherence Tomography (OCT) potentially enables non-contact in vivo image acquisition at penetration depths of 1-2 mm with a resolution of approximately 1-15 μm. To analyze the potential of OCT for distinction between brain tumors and healthy tissue, we used a commercially available Thorlabs Callisto system to measure healthy tissue and meningioma samples ex vivo. All samples were measured with the OCT system and three dimensional datasets were generated. Afterwards they were sent to the pathology for staining with hematoxylin and eosin and then investigated with a bright field microscope to verify the tissue type. This is the actual gold standard for ex vivo analysis. The images taken by the OCT system exhibit variations in the structure for different tissue types, but these variations may not be objectively evaluated from raw OCT images. Since an automated distinction between tumor and healthy tissue would be highly desirable to guide the surgeon, we applied Spectroscopic Optical Coherence Tomography to further enhance the differences between the tissue types. Pattern recognition and machine learning algorithms were applied to classify the derived spectroscopic information. Finally, the classification results are analyzed in comparison to the histological analysis of the samples.

A Simple Method for Measuring Ground-Level Ozone in the Atmosphere

ERIC Educational Resources Information Center

Seeley, John V.; Seeley, Stacy K.; Bull, Arthur W.; Fehir, Richard J., Jr.; Cornwall, Susan; Knudsen, Gabriel A.

2005-01-01

An iodometric assay that allows the ground-level ozone concentration to be determined with an inexpensive sampling apparatus and a homemade photometer is described. This laboratory experiment applies a variety of different fundamental concepts including oxidation-reduction chemistry, the ideal gas law, and spectroscopic analysis and also provides…

Limitations and potential of spectral subtractions in fourier-transform infrared (FTIR) spectroscopy of soil samples

USDA-ARS?s Scientific Manuscript database

Soil science research is increasingly applying Fourier transform infrared (FTIR) spectroscopy for analysis of soil organic matter (SOM). However, the compositional complexity of soils and the dominance of the mineral component can limit spectroscopic resolution of SOM and other minor components. The...

Comparing the MRI-based Goutallier Classification to an experimental quantitative MR spectroscopic fat measurement of the supraspinatus muscle.

PubMed

Gilbert, Fabian; Böhm, Dirk; Eden, Lars; Schmalzl, Jonas; Meffert, Rainer H; Köstler, Herbert; Weng, Andreas M; Ziegler, Dirk

2016-08-22

The Goutallier Classification is a semi quantitative classification system to determine the amount of fatty degeneration in rotator cuff muscles. Although initially proposed for axial computer tomography scans it is currently applied to magnet-resonance-imaging-scans. The role for its clinical use is controversial, as the reliability of the classification has been shown to be inconsistent. The purpose of this study was to compare the semi quantitative MRI-based Goutallier Classification applied by 5 different raters to experimental MR spectroscopic quantitative fat measurement in order to determine the correlation between this classification system and the true extent of fatty degeneration shown by spectroscopy. MRI-scans of 42 patients with rotator cuff tears were examined by 5 shoulder surgeons and were graduated according to the MRI-based Goutallier Classification proposed by Fuchs et al. Additionally the fat/water ratio was measured with MR spectroscopy using the experimental SPLASH technique. The semi quantitative grading according to the Goutallier Classification was statistically correlated with the quantitative measured fat/water ratio using Spearman's rank correlation. Statistical analysis of the data revealed only fair correlation of the Goutallier Classification system and the quantitative fat/water ratio with R = 0.35 (p < 0.05). By dichotomizing the scale the correlation was 0.72. The interobserver and intraobserver reliabilities were substantial with R = 0.62 and R = 0.74 (p < 0.01). The correlation between the semi quantitative MRI based Goutallier Classification system and MR spectroscopic fat measurement is weak. As an adequate estimation of fatty degeneration based on standard MRI may not be possible, quantitative methods need to be considered in order to increase diagnostic safety and thus provide patients with ideal care in regard to the amount of fatty degeneration. Spectroscopic MR measurement may increase the accuracy of the Goutallier classification and thus improve the prediction of clinical results after rotator cuff repair. However, these techniques are currently only available in an experimental setting.

The SpaceInn SISMA archive

NASA Astrophysics Data System (ADS)

Rainer, Monica; Poretti, Ennio; Mistò, Angelo; Rosa Panzera, Maria

2017-10-01

The Spectroscopic Indicators in a SeisMic Archive (SISMA) has been built in the framework of the FP7 SpaceInn project to contain the 7013 HARPS spectra observed during the CoRoT asteroseismic groundbased program, along with their variability and asteroseismic indicators. The spectra pertain to 261 stars spread around the whole Herztsprung-Russell diagram: 72 of them were CoRoT targets while the others were observed in order to better characterize their variability classes. The Legacy Data lightcurves of the CoRoT targets are also stored in the archive.

Physangulidines A, B, and C: three new antiproliferative withanolides from Physalis angulata L.

PubMed

Jin, Zhuang; Mashuta, Mark S; Stolowich, Neal J; Vaisberg, Abraham J; Stivers, Nicole S; Bates, Paula J; Lewis, Walter H; Hammond, Gerald B

2012-03-02

Bioassay-directed fractionation of the whole plant of Physalis angulata L. afforded three new antiproliferative withanolides with an unusual carbon framework: physangulidines A (1), B (2), and C (3). Structures of the three isomeric withanolides were determined by a combination of HRMS, NMR spectroscopic, and X-ray crystallographic methods. Each has shown significant antiproliferative activity against DU145 prostate cancer cells. Physangulidine A (1) was further tested against a wide range of additional cancer cell lines and found to exhibit significant antiproliferative activity. © 2012 American Chemical Society

Narrative review of frameworks for translating research evidence into policy and practice.

PubMed

Milat, Andrew J; Li, Ben

2017-02-15

A significant challenge in research translation is that interested parties interpret and apply the associated terms and conceptual frameworks in different ways. The purpose of this review was to: a) examine different research translation frameworks; b) examine the similarities and differences between the frameworks; and c) identify key strengths and weaknesses of the models when they are applied in practice. The review involved a keyword search of PubMed. The search string was (translational research OR knowledge translation OR evidence to practice) AND (framework OR model OR theory) AND (public health OR health promotion OR medicine). Included studies were published in English between January 1990 and December 2014, and described frameworks, models or theories associated with research translation. The final review included 98 papers, and 41 different frameworks and models were identified. The most frequently applied knowledge translation framework in the literature was RE-AIM, followed by the knowledge translation continuum or 'T' models, the Knowledge to Action framework, the PARiHS framework, evidence based public health models, and the stages of research and evaluation model. The models identified in this review stem from different fields, including implementation science, basic and medical sciences, health services research and public health, and propose different but related pathways to closing the research-practice gap.

Near-infrared instrumentation for rapid-response astronomy

NASA Astrophysics Data System (ADS)

Capone, John Isaac

gamma-ray bursts (GRBs) are the Universe's most luminous transient events. Since the discovery of GRBs was announced in 1973, efforts have been ongoing to obtain data over a broader range of the electromagnetic spectrum at the earliest possible times following the initial detection. The discovery of the theorized "afterglow'' emission in radio through X-ray bands in the late 1990s confirmed the cosmological nature of these events. At present, GRB afterglows are among the best probes of the early Universe (z ≥ 9). In addition to informing theories about GRBs themselves, observations of afterglows probe the circum-burst medium (CBM), properties of the host galaxies and the progress of cosmic reionization. To explore the early-time variability of afterglows, I have developed a generalized analysis framework which models near-infrared (NIR), optical, ultra-violet (UV) and X-ray light curves without assuming an underlying model. These fits are then used to construct the spectral energy distribution (SED) of afterglows at arbitrary times within the observed window. Physical models are then used to explore the evolution of the SED parameter space with time. I demonstrate that this framework produces evidence of the photodestruction of dust in the CBM of GRB 120119A, similar to the findings from a previous study of this afterglow. The framework is additionally applied to the afterglows of GRB 140419A and GRB 080607. In these cases the evolution of the SEDs appears consistent with the standard fireball model. Having introduced the scientific motivations for early-time observations, I introduce the Rapid Infrared Imager-Spectrometer (RIMAS). Once commissioned on the 4.3 meter Discovery Channel Telescope (DCT), RIMAS will be used to study the afterglows of GRBs through photometric and spectroscopic observations beginning within minutes of the initial burst. The instrument will operate in the NIR, from 0.97 microm to 2.37 microm, permitting the detection of very high redshift (z ≥ 7) afterglows which are attenuated at shorter wavelengths by Lyman-alpha absorption in the intergalactic medium (IGM). A majority of my graduate work has been spent designing and aligning RIMAS's cryogenic ( 80 K) optical systems. Design efforts have included an original camera used to image the field surrounding spectroscopic slits, tolerancing and optimizing all of the instrument's optics, thermal modeling of optomechanical systems, and modeling the diffraction efficiencies for some of the dispersive elements. To align the cryogenic optics, I developed a procedure that was successfully used for a majority of the instrument's sub-assemblies. My work on this cryogenic instrument has necessitated experimental and computational projects to design and validate designs of several subsystems. Two of these projects describe simple and effective measurements of optomechanical components in vacuum and at cryogenic temperatures using an 8-bit CCD camera. Models of heat transfer via electrical harnesses used to provide current to motors located within the cryostat are also presented.

Semi-supervised learning for photometric supernova classification

NASA Astrophysics Data System (ADS)

Richards, Joseph W.; Homrighausen, Darren; Freeman, Peter E.; Schafer, Chad M.; Poznanski, Dovi

2012-01-01

We present a semi-supervised method for photometric supernova typing. Our approach is to first use the non-linear dimension reduction technique diffusion map to detect structure in a data base of supernova light curves and subsequently employ random forest classification on a spectroscopically confirmed training set to learn a model that can predict the type of each newly observed supernova. We demonstrate that this is an effective method for supernova typing. As supernova numbers increase, our semi-supervised method efficiently utilizes this information to improve classification, a property not enjoyed by template-based methods. Applied to supernova data simulated by Kessler et al. to mimic those of the Dark Energy Survey, our methods achieve (cross-validated) 95 per cent Type Ia purity and 87 per cent Type Ia efficiency on the spectroscopic sample, but only 50 per cent Type Ia purity and 50 per cent efficiency on the photometric sample due to their spectroscopic follow-up strategy. To improve the performance on the photometric sample, we search for better spectroscopic follow-up procedures by studying the sensitivity of our machine-learned supernova classification on the specific strategy used to obtain training sets. With a fixed amount of spectroscopic follow-up time, we find that, despite collecting data on a smaller number of supernovae, deeper magnitude-limited spectroscopic surveys are better for producing training sets. For supernova Ia (II-P) typing, we obtain a 44 per cent (1 per cent) increase in purity to 72 per cent (87 per cent) and 30 per cent (162 per cent) increase in efficiency to 65 per cent (84 per cent) of the sample using a 25th (24.5th) magnitude-limited survey instead of the shallower spectroscopic sample used in the original simulations. When redshift information is available, we incorporate it into our analysis using a novel method of altering the diffusion map representation of the supernovae. Incorporating host redshifts leads to a 5 per cent improvement in Type Ia purity and 13 per cent improvement in Type Ia efficiency. A web service for the supernova classification method used in this paper can be found at .

Applying the Visitor Experience and Resource Protection (VERP) framework to cultural resources in the national parks

Treesearch

William Valliere; Robert Manning

2003-01-01

The National Park Service has developed the Visitor Experience and Resource Protection (VERP) framework for addressing carrying capacity in the National Parks. This framework has been successfully applied to natural and recreational resources in diverse units of the National Park System. However, most units of the National Park System also contain significant cultural...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mount, Brianna J.; Redshaw, Matthew; Myers, Edmund G.

By fitting the Dunham-Watson model to extensive rotational and vibrational spectroscopic data of isotopic variants of CO, and by using existing precise masses of {sup 13}C,{sup 16}O, and {sup 18}O from Penning-trap mass spectrometry, we determine the atomic mass of {sup 17}O to be M[{sup 17}O]=16.999 131 644(30) u, where the uncertainty is purely statistical. Using Penning-trap mass spectrometry, we have also directly determined the atomic mass of {sup 17}O with the more precise result M[{sup 17}O]=16.999 131 756 6(9) u. The Dunham-Watson model applied to the molecular spectroscopic data hence predicts the mass of {sup 17}O to better thanmore » 1 part in 10{sup 8}.« less

Characterisation of tissue-type metabolic content in secondary progressive multiple sclerosis: a magnetic resonance spectroscopic imaging study.

PubMed

Marshall, Ian; Thrippleton, Michael J; Bastin, Mark E; Mollison, Daisy; Dickie, David A; Chappell, Francesca M; Semple, Scott I K; Cooper, Annette; Pavitt, Sue; Giovannoni, Gavin; Wheeler-Kingshott, Claudia A M Gandini; Solanky, Bhavana S; Weir, Christopher J; Stallard, Nigel; Hawkins, Clive; Sharrack, Basil; Chataway, Jeremy; Connick, Peter; Chandran, Siddharthan

2018-05-30

Proton magnetic resonance spectroscopy yields metabolic information and has proved to be a useful addition to structural imaging in neurological diseases. We applied short-echo time Spectroscopic Imaging in a cohort of 42 patients with secondary progressive multiple sclerosis (SPMS). Linear modelling with respect to brain tissue type yielded metabolite levels that were significantly different in white matter lesions compared with normal-appearing white matter, suggestive of higher myelin turnover (higher choline), higher metabolic rate (higher creatine) and increased glial activity (higher myo-inositol) within the lesions. These findings suggest that the lesions have ongoing cellular activity that is not consistent with the usual assumption of 'chronic' lesions in SPMS, and may represent a target for repair therapies.

Spectroscopic results in helium from the NASA Lewis Bumpy Torus plasma. [ion heating by Penning discharge in confinement geometry

NASA Technical Reports Server (NTRS)

Richardson, R. W.

1974-01-01

Spectroscopic measurements were carried out on the NASA Lewis Bumpy Torus experiment in which a steady state ion heating method based on the modified Penning discharge is applied in a bumpy torus confinement geometry. Electron temperatures in pure helium are measured from the ratio of spectral line intensities. Measured electron temperatures range from 10 to 100 eV. Relative electron densities are also measured over the range of operating conditions. Radial profiles of temperature and relative density are measured in the two basic modes of operation of the device called the low and high pressure modes. The electron temperatures are used to estimate particle confinement times based on a steady state particle balance.

Raman spectroscopic analysis of the Maya wall paintings in Ek'Balam, Mexico

NASA Astrophysics Data System (ADS)

Vandenabeele, P.; Bodé, S.; Alonso, A.; Moens, L.

2005-08-01

Raman spectroscopy has been applied to the examination of wall painting fragments from the archaeological site of Ek'Balam (Yucatán, Mexico). Thirty-three samples have been studied, all originating from room 23 of the Acropolis, and being representative of the painting technique at Ek'Balam during the late Classic Maya period. Several pigments such as haematite, calcite, carbon, cinnabar and indigo were identified in these samples. The latter pigment was presumed to be present as 'Maya blue', which is an intercalation product of indigo and palygorskite clay. The observed Raman spectra are reported and some band assignments have been made. This survey is the first Raman spectroscopic examination of a whole set of pigments in archaeological Maya wall painting fragments.

Ab initio molecular orbital and infrared spectroscopic study of the conformation of secondary amides: derivatives of formanilide, acetanilide and benzylamides

NASA Astrophysics Data System (ADS)

Ilieva, S.; Hadjieva, B.; Galabov, B.

1999-09-01

Ab initio molecular orbital calculations at HF/4-31G level and infrared spectroscopic data for the frequencies are applied to analyse the grouping in a series model aromatic secondary amides: formanilide; acetanilide; o-methylacetanilide; 2,6-dimethylformanilide, 2,6-dimethylacetanilide; N-benzylacetamide and N-benzylformamide. The theoretical and experimental data obtained show that the conformational state of the molecules studied is determined by the fine balance of several intramolecular factors: resonance effect between the amide group and the aromatic ring, steric interaction between various substituents around the -NH-CO- grouping in the aromatic ring, conjugation between the carbonyl bond and the nitrogen lone pair as well as direct field influences inside the amide group.

Uniform and non-uniform modes of nanosecond-pulsed dielectric barrier discharge in atmospheric air: fast imaging and spectroscopic measurements of electric field

PubMed Central

Liu, Chong; Dobrynin, Danil; Fridman, Alexander

2014-01-01

In this study, we report experimental results on fast ICCD imaging of development of nanosecond-pulsed dielectric barrier discharge (DBD) in atmospheric air and spectroscopic measurements of electric field in the discharge. Uniformity of the discharge images obtained with nanosecond exposure times were analyzed using chi-square test. The results indicate that DBD uniformity strongly depends on applied (global) electric field in the discharge gap, and is a threshold phenomenon. We show that in the case of strong overvoltage on the discharge gap (provided by fast rise times), there is transition from filamentary to uniform DBD mode which correlates to the corresponding decrease of maximum local electric field in the discharge. PMID:25071294

Uniform and non-uniform modes of nanosecond-pulsed dielectric barrier discharge in atmospheric air: fast imaging and spectroscopic measurements of electric field.

PubMed

Liu, Chong; Dobrynin, Danil; Fridman, Alexander

2014-06-25

In this study, we report experimental results on fast ICCD imaging of development of nanosecond-pulsed dielectric barrier discharge (DBD) in atmospheric air and spectroscopic measurements of electric field in the discharge. Uniformity of the discharge images obtained with nanosecond exposure times were analyzed using chi-square test. The results indicate that DBD uniformity strongly depends on applied (global) electric field in the discharge gap, and is a threshold phenomenon. We show that in the case of strong overvoltage on the discharge gap (provided by fast rise times), there is transition from filamentary to uniform DBD mode which correlates to the corresponding decrease of maximum local electric field in the discharge.

A case study using the PrOACT-URL and BRAT frameworks for structured benefit risk assessment.

PubMed

Nixon, Richard; Dierig, Christoph; Mt-Isa, Shahrul; Stöckert, Isabelle; Tong, Thaison; Kuhls, Silvia; Hodgson, Gemma; Pears, John; Waddingham, Ed; Hockley, Kimberley; Thomson, Andrew

2016-01-01

While benefit-risk assessment is a key component of the drug development and maintenance process, it is often described in a narrative. In contrast, structured benefit-risk assessment builds on established ideas from decision analysis and comprises a qualitative framework and quantitative methodology. We compare two such frameworks, applying multi-criteria decision-analysis (MCDA) within the PrOACT-URL framework and weighted net clinical benefit (wNCB), within the BRAT framework. These are applied to a case study of natalizumab for the treatment of relapsing remitting multiple sclerosis. We focus on the practical considerations of applying these methods and give recommendations for visual presentation of results. In the case study, we found structured benefit-risk analysis to be a useful tool for structuring, quantifying, and communicating the relative benefit and safety profiles of drugs in a transparent, rational and consistent way. The two frameworks were similar. MCDA is a generic and flexible methodology that can be used to perform a structured benefit-risk in any common context. wNCB is a special case of MCDA and is shown to be equivalent to an extension of the number needed to treat (NNT) principle. It is simpler to apply and understand than MCDA and can be applied when all outcomes are measured on a binary scale. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanistic Probes of Zeolitic Imidazolate Framework for Photocatalytic Application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pattengale, Brian; Yang, Sizhuo; Lee, Sungsik

2017-11-07

In this work, we report a zeolitic imidazolate framework (ZIF-67) with remarkable activity for hydrogen evolution reaction (HER) of 40,500 μmol H2/g MOF, which is, to the best of our knowledge, the highest activity achieved by any MOF system. This result necessitated assessment of its atomic-scale mechanistic function for HER using advanced spectroscopy techniques including time-resolved optical (OTA) and in situ X-ray absorption (XAS) spectroscopy. Through the correlation of OTA results with catalytic performance, we demonstrated that the electron transfer (ET) rather than energy transfer (ENT) pathway between photosensitizer and ZIF-67 is the key factor that controls the efficiency ofmore » HER activity, as HER activity that undergoes ET pathway is 3 orders of magnitude higher than that of ENT process. Using in situ XAS, we unraveled the spectral features for key intermediate species which are likely responsible for the rate determining process under turn over conditions. This work represents an original approach to study porous ZIF materials at the molecular level using advanced spectroscopic techniques, providing unprecedented insights into the photoactive nature of ZIF frameworks.« less

Effect of pore occupancy on the acoustic properties of zeolitic imidazolate framework (ZIF)-8: A Brillouin spectroscopic study at ambient and low temperatures

NASA Astrophysics Data System (ADS)

Radhakrishnan, Dhanya; Narayana, Chandrabhas

2015-12-01

Brillouin spectroscopy is used to study the effect of pore occupancy on the elastic constants by incorporating various guest molecules into zeolitic imidazolate framework (ZIF)-8. A systematic study on the effect of mass and polarizability of the guest has been carried out by incorporating alcohols of varying chain lengths at room temperature. The interaction between the guest and host affects the elastic properties, lifetimes and guest dynamics inside the pores. The elastic anisotropy was seen to reduce upon incorporation of the guests. We have also studied the temperature dependence of the acoustic modes on gas adsorption to understand the framework flexibility. The Brillouin shift of the acoustic modes increases upon temperature dependent gas adsorption with transverse acoustic modes exhibiting a larger shift. This suggests a hardening of otherwise low shear modulus of ZIF-8. Our findings give insight into the role of guest molecules and temperature in tuning the elastic properties of ZIF-8 which is important for practical applications.

Infrared LED Enhanced Spectroscopic CdZnTe Detector Working under High Fluxes of X-rays

PubMed Central

Pekárek, Jakub; Dědič, Václav; Franc, Jan; Belas, Eduard; Rejhon, Martin; Moravec, Pavel; Touš, Jan; Voltr, Josef

2016-01-01

This paper describes an application of infrared light-induced de-polarization applied on a polarized CdZnTe detector working under high radiation fluxes. We newly demonstrate the influence of a high flux of X-rays and simultaneous 1200-nm LED illumination on the spectroscopic properties of a CdZnTe detector. CdZnTe detectors operating under high radiation fluxes usually suffer from the polarization effect, which occurs due to a screening of the internal electric field by a positive space charge caused by photogenerated holes trapped at a deep level. Polarization results in the degradation of detector charge collection efficiency. We studied the spectroscopic behavior of CdZnTe under various X-ray fluxes ranging between 5×105 and 8×106 photons per mm2 per second. It was observed that polarization occurs at an X-ray flux higher than 3×106 mm−2·s−1. Using simultaneous illumination of the detector by a de-polarizing LED at 1200 nm, it was possible to recover X-ray spectra originally deformed by the polarization effect. PMID:27690024

Anomaly detection for machine learning redshifts applied to SDSS galaxies

NASA Astrophysics Data System (ADS)

Hoyle, Ben; Rau, Markus Michael; Paech, Kerstin; Bonnett, Christopher; Seitz, Stella; Weller, Jochen

2015-10-01

We present an analysis of anomaly detection for machine learning redshift estimation. Anomaly detection allows the removal of poor training examples, which can adversely influence redshift estimates. Anomalous training examples may be photometric galaxies with incorrect spectroscopic redshifts, or galaxies with one or more poorly measured photometric quantity. We select 2.5 million `clean' SDSS DR12 galaxies with reliable spectroscopic redshifts, and 6730 `anomalous' galaxies with spectroscopic redshift measurements which are flagged as unreliable. We contaminate the clean base galaxy sample with galaxies with unreliable redshifts and attempt to recover the contaminating galaxies using the Elliptical Envelope technique. We then train four machine learning architectures for redshift analysis on both the contaminated sample and on the preprocessed `anomaly-removed' sample and measure redshift statistics on a clean validation sample generated without any preprocessing. We find an improvement on all measured statistics of up to 80 per cent when training on the anomaly removed sample as compared with training on the contaminated sample for each of the machine learning routines explored. We further describe a method to estimate the contamination fraction of a base data sample.

Application of Pulse Radiolysis to Mechanistic Investigations of Catalysis Relevant to Artificial Photosynthesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fujita, Etsuko; Grills, David C.; Polyansky, Dmitry E.

Taking inspiration from natural photosystems, the goal of artificial photosynthesis is to harness solar energy to convert abundant materials, such as CO 2 and H 2O, into solar fuels. Catalysts are required to ensure that the necessary redox half-reactions proceed in the most energy-efficient manner. It is thus critical to gain a detailed mechanistic understanding of these catalytic reactions in order to develop new and improved catalysts. Many of the key catalytic intermediates are short-lived transient species, requiring time-resolved spectroscopic techniques for their observation. The two main methods for rapidly generating such species on the sub-microsecond timescale are laser flashmore » photolysis and pulse radiolysis. These methods complement one another, and both can provide important spectroscopic and kinetic information. However, pulse radiolysis proves to be superior in systems with significant spectroscopic overlap between photosensitizer and other species present during the reaction. In this paper, we review the pulse radiolysis technique and how it has been applied to mechanistic investigations of half-reactions relevant to artificial photosynthesis.« less

A phenomenological approach to modeling chemical dynamics in nonlinear and two-dimensional spectroscopy.

PubMed

Ramasesha, Krupa; De Marco, Luigi; Horning, Andrew D; Mandal, Aritra; Tokmakoff, Andrei

2012-04-07

We present an approach for calculating nonlinear spectroscopic observables, which overcomes the approximations inherent to current phenomenological models without requiring the computational cost of performing molecular dynamics simulations. The trajectory mapping method uses the semi-classical approximation to linear and nonlinear response functions, and calculates spectra from trajectories of the system's transition frequencies and transition dipole moments. It rests on identifying dynamical variables important to the problem, treating the dynamics of these variables stochastically, and then generating correlated trajectories of spectroscopic quantities by mapping from the dynamical variables. This approach allows one to describe non-Gaussian dynamics, correlated dynamics between variables of the system, and nonlinear relationships between spectroscopic variables of the system and the bath such as non-Condon effects. We illustrate the approach by applying it to three examples that are often not adequately treated by existing analytical models--the non-Condon effect in the nonlinear infrared spectra of water, non-Gaussian dynamics inherent to strongly hydrogen bonded systems, and chemical exchange processes in barrier crossing reactions. The methods described are generally applicable to nonlinear spectroscopy throughout the optical, infrared and terahertz regions.

Application of Pulse Radiolysis to Mechanistic Investigations of Catalysis Relevant to Artificial Photosynthesis

DOE PAGES

Fujita, Etsuko; Grills, David C.; Polyansky, Dmitry E.

2017-09-12

Taking inspiration from natural photosystems, the goal of artificial photosynthesis is to harness solar energy to convert abundant materials, such as CO 2 and H 2O, into solar fuels. Catalysts are required to ensure that the necessary redox half-reactions proceed in the most energy-efficient manner. It is thus critical to gain a detailed mechanistic understanding of these catalytic reactions in order to develop new and improved catalysts. Many of the key catalytic intermediates are short-lived transient species, requiring time-resolved spectroscopic techniques for their observation. The two main methods for rapidly generating such species on the sub-microsecond timescale are laser flashmore » photolysis and pulse radiolysis. These methods complement one another, and both can provide important spectroscopic and kinetic information. However, pulse radiolysis proves to be superior in systems with significant spectroscopic overlap between photosensitizer and other species present during the reaction. In this paper, we review the pulse radiolysis technique and how it has been applied to mechanistic investigations of half-reactions relevant to artificial photosynthesis.« less

A Multiple-star Combined Solution Program - Application to the Population II Binary μ Cas

NASA Astrophysics Data System (ADS)

Gudehus, D. H.

2001-05-01

A multiple-star combined-solution computer program which can simultaneously fit astrometric, speckle, and spectroscopic data, and solve for the orbital parameters, parallax, proper motion, and masses has been written and is now publicly available. Some features of the program are the ability to scale the weights at run time, hold selected parameters constant, handle up to five spectroscopic subcomponents for the primary and the secondary each, account for the light travel time across the system, account for apsidal motion, plot the results, and write the residuals in position to a standard file for further analysis. The spectroscopic subcomponent data can be represented by reflex velocities and/or by independent measurements. A companion editing program which can manage the data files is included in the package. The program has been applied to the Population II binary μ Cas to derive improved masses and an estimate of the primordial helium abundance. The source code, executables, sample data files, and documentation for OpenVMS and Unix, including Linux, are available at http://www.chara.gsu.edu/\\rlap\\ \\ gudehus/binary.html.

Confronting the Gaia and NLTE spectroscopic parallaxes for the FGK stars

NASA Astrophysics Data System (ADS)

Sitnova, Tatyana; Mashonkina, Lyudmila; Pakhomov, Yury

2018-04-01

The understanding of the chemical evolution of the Galaxy relies on the stellar chemical composition. Accurate atmospheric parameters is a prerequisite of determination of accurate chemical abundances. For late type stars with known distance, surface gravity (log g) can be calculated from well-known relation between stellar mass, T eff, and absolute bolometric magnitude. This method weakly depends on model atmospheres, and provides reliable log g. However, accurate distances are available for limited number of stars. Another way to determine log g for cool stars is based on ionisation equilibrium, i.e. consistent abundances from lines of neutral and ionised species. In this study we determine atmospheric parameters moving step-by-step from well-studied nearby dwarfs to ultra-metal poor (UMP) giants. In each sample, we select stars with the most reliable T eff based on photometry and the distance-based log g, and compare with spectroscopic gravity calculated taking into account deviations from local thermodinamic equilibrium (LTE). After that, we apply spectroscopic method of log g determination to other stars of the sample with unknown distances.

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yaghlane, Saida Ben; Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality.more » By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.« less

Near-Infrared Spectroscopic Method for Monitoring Water Content in Epoxy Resins and Fiber-Reinforced Composites

PubMed Central

Gagani, Abedin I.; Echtermeyer, Andreas T.

2018-01-01

Monitoring water content and predicting the water-induced drop in strength of fiber-reinforced composites are of great importance for the oil and gas and marine industries. Fourier transform infrared (FTIR) spectroscopic methods are broadly available and often used for process and quality control in industrial applications. A benefit of using such spectroscopic methods over the conventional gravimetric analysis is the possibility to deduce the mass of an absolutely dry material and subsequently the true water content, which is an important indicator of water content-dependent properties. The objective of this study is to develop an efficient and detailed method for estimating the water content in epoxy resins and fiber-reinforced composites. In this study, Fourier transform near-infrared (FT-NIR) spectroscopy was applied to measure the water content of amine-epoxy neat resin. The method was developed and successfully extended to glass fiber-reinforced composite materials. Based on extensive measurements of neat resin and composite samples of varying water content and thickness, regression was performed, and the quantitative absorbance dependence on water content in the material was established. The mass of an absolutely dry resin was identified, and the true water content was obtained. The method was related to the Beer–Lambert law and explained in such terms. A detailed spectroscopic method for measuring water content in resins and fiber-reinforced composites was developed and described. PMID:29641451

The identification of post-starburst galaxies at z ˜ 1 using multiwavelength photometry: a spectroscopic verification

NASA Astrophysics Data System (ADS)

Maltby, David T.; Almaini, Omar; Wild, Vivienne; Hatch, Nina A.; Hartley, William G.; Simpson, Chris; McLure, Ross J.; Dunlop, James; Rowlands, Kate; Cirasuolo, Michele

2016-06-01

Despite decades of study, we still do not fully understand why some massive galaxies abruptly switch off their star formation in the early Universe, and what causes their rapid transition to the red sequence. Post-starburst galaxies provide a rare opportunity to study this transition phase, but few have currently been spectroscopically identified at high redshift (z > 1). In this paper, we present the spectroscopic verification of a new photometric technique to identify post-starbursts in high-redshift surveys. The method classifies the broad-band optical-near-infrared spectral energy distributions (SEDs) of galaxies using three spectral shape parameters (supercolours), derived from a principal component analysis of model SEDs. When applied to the multiwavelength photometric data in the UKIDSS Ultra Deep Survey, this technique identified over 900 candidate post-starbursts at redshifts 0.5 < z < 2.0. In this study, we present deep optical spectroscopy for a subset of these galaxies, in order to confirm their post-starburst nature. Where a spectroscopic assessment was possible, we find the majority (19/24 galaxies; ˜80 per cent) exhibit the strong Balmer absorption (H δ equivalent width Wλ > 5 Å) and Balmer break, characteristic of post-starburst galaxies. We conclude that photometric methods can be used to select large samples of recently-quenched galaxies in the distant Universe.

The biocompatibility of carbon hydroxyapatite/β-glucan composite for bone tissue engineering studied with Raman and FTIR spectroscopic imaging.

PubMed

Sroka-Bartnicka, Anna; Kimber, James A; Borkowski, Leszek; Pawlowska, Marta; Polkowska, Izabela; Kalisz, Grzegorz; Belcarz, Anna; Jozwiak, Krzysztof; Ginalska, Grazyna; Kazarian, Sergei G

2015-10-01

The spectroscopic approaches of FTIR imaging and Raman mapping were applied to the characterisation of a new carbon hydroxyapatite/β-glucan composite developed for bone tissue engineering. The composite is an artificial bone material with an apatite-forming ability for the bone repair process. Rabbit bone samples were tested with an implanted bioactive material for a period of several months. Using spectroscopic and chemometric methods, we were able to determine the presence of amides and phosphates and the distribution of lipid-rich domains in the bone tissue, providing an assessment of the composite's bioactivity. Samples were also imaged in transmission using an infrared microscope combined with a focal plane array detector. CaF2 lenses were also used on the infrared microscope to improve spectral quality by reducing scattering artefacts, improving chemometric analysis. The presence of collagen and lipids at the bone/composite interface confirmed biocompatibility and demonstrate the suitability of FTIR microscopic imaging with lenses in studying these samples. It confirmed that the composite is a very good background for collagen growth and increases collagen maturity with the time of the bone growth process. The results indicate the bioactive and biocompatible properties of this composite and demonstrate how Raman and FTIR spectroscopic imaging have been used as an effective tool for tissue characterisation.

Near-Infrared Spectroscopic Method for Monitoring Water Content in Epoxy Resins and Fiber-Reinforced Composites.

PubMed

Krauklis, Andrey E; Gagani, Abedin I; Echtermeyer, Andreas T

2018-04-11

Monitoring water content and predicting the water-induced drop in strength of fiber-reinforced composites are of great importance for the oil and gas and marine industries. Fourier transform infrared (FTIR) spectroscopic methods are broadly available and often used for process and quality control in industrial applications. A benefit of using such spectroscopic methods over the conventional gravimetric analysis is the possibility to deduce the mass of an absolutely dry material and subsequently the true water content, which is an important indicator of water content-dependent properties. The objective of this study is to develop an efficient and detailed method for estimating the water content in epoxy resins and fiber-reinforced composites. In this study, Fourier transform near-infrared (FT-NIR) spectroscopy was applied to measure the water content of amine-epoxy neat resin. The method was developed and successfully extended to glass fiber-reinforced composite materials. Based on extensive measurements of neat resin and composite samples of varying water content and thickness, regression was performed, and the quantitative absorbance dependence on water content in the material was established. The mass of an absolutely dry resin was identified, and the true water content was obtained. The method was related to the Beer-Lambert law and explained in such terms. A detailed spectroscopic method for measuring water content in resins and fiber-reinforced composites was developed and described.

Conceptual frameworks of individual work performance: a systematic review.

PubMed

Koopmans, Linda; Bernaards, Claire M; Hildebrandt, Vincent H; Schaufeli, Wilmar B; de Vet Henrica, C W; van der Beek, Allard J

2011-08-01

Individual work performance is differently conceptualized and operationalized in different disciplines. The aim of the current review was twofold: (1) identifying conceptual frameworks of individual work performance and (2) integrating these to reach a heuristic conceptual framework. A systematic review was conducted in medical, psychological, and management databases. Studies were selected independently by two researchers and included when they presented a conceptual framework of individual work performance. A total of 17 generic frameworks (applying across occupations) and 18 job-specific frameworks (applying to specific occupations) were identified. Dimensions frequently used to describe individual work performance were task performance, contextual performance, counterproductive work behavior, and adaptive performance. On the basis of the literature, a heuristic conceptual framework of individual work performance was proposed. This framework can serve as a theoretical basis for future research and practice.

A Molecular Iodine Spectral Data Set for Rovibronic Analysis

ERIC Educational Resources Information Center

Williamson, J. Charles; Kuntzleman, Thomas S.; Kafader, Rachael A.

2013-01-01

A data set of 7,381 molecular iodine vapor rovibronic transitions between the X and B electronic states has been prepared for an advanced undergraduate spectroscopic analysis project. Students apply standard theoretical techniques to these data and determine the values of three X-state constants (image omitted) and four B-state constants (image…

Accumulating the hydride state in the catalytic cycle of [FeFe]-hydrogenases

NASA Astrophysics Data System (ADS)

Winkler, Martin; Senger, Moritz; Duan, Jifu; Esselborn, Julian; Wittkamp, Florian; Hofmann, Eckhard; Apfel, Ulf-Peter; Stripp, Sven Timo; Happe, Thomas

2017-07-01

H2 turnover at the [FeFe]-hydrogenase cofactor (H-cluster) is assumed to follow a reversible heterolytic mechanism, first yielding a proton and a hydrido-species which again is double-oxidized to release another proton. Three of the four presumed catalytic intermediates (Hox, Hred/Hred and Hsred) were characterized, using various spectroscopic techniques. However, in catalytically active enzyme, the state containing the hydrido-species, which is eponymous for the proposed heterolytic mechanism, has yet only been speculated about. We use different strategies to trap and spectroscopically characterize this transient hydride state (Hhyd) for three wild-type [FeFe]-hydrogenases. Applying a novel set-up for real-time attenuated total-reflection Fourier-transform infrared spectroscopy, we monitor compositional changes in the state-specific infrared signatures of [FeFe]-hydrogenases, varying buffer pH and gas composition. We selectively enrich the equilibrium concentration of Hhyd, applying Le Chatelier's principle by simultaneously increasing substrate and product concentrations (H2/H+). Site-directed manipulation, targeting either the proton-transfer pathway or the adt ligand, significantly enhances Hhyd accumulation independent of pH.

Direct Spectroscopic Detection of ATP Turnover Reveals Mechanistic Divergence of ABC Exporters.

PubMed

Collauto, Alberto; Mishra, Smriti; Litvinov, Aleksei; Mchaourab, Hassane S; Goldfarb, Daniella

2017-08-01

We have applied high-field (W-band) pulse electron-nuclear double resonance (ENDOR) and electron-electron double resonance (ELDOR)-detected nuclear magnetic resonance (EDNMR) to characterize the coordination sphere of the Mn 2+ co-factor in the nucleotide binding sites (NBSs) of ABC transporters. MsbA and BmrCD are two efflux transporters hypothesized to represent divergent catalytic mechanisms. Our results reveal distinct coordination of Mn 2+ to ATP and transporter residues in the consensus and degenerate NBSs of BmrCD. In contrast, the coordination of Mn 2+ at the two NBSs of MsbA is similar, which provides a mechanistic rationale for its higher rate constant of ATP hydrolysis relative to BmrCD. Direct detection of vanadate ion, trapped in a high-energy post-hydrolysis intermediate, further supports the notion of asymmetric hydrolysis by the two NBSs of BmrCD. The integrated spectroscopic approach presented here, which link energy input to conformational dynamics, can be applied to a variety of systems powered by ATP turnover. Copyright © 2017 Elsevier Ltd. All rights reserved.

Imaging spectroscopy: Earth and planetary remote sensing with the USGS Tetracorder and expert systems

USGS Publications Warehouse

Clark, Roger N.; Swayze, Gregg A.; Livo, K. Eric; Kokaly, Raymond F.; Sutley, Steve J.; Dalton, J. Brad; McDougal, Robert R.; Gent, Carol A.

2003-01-01

Imaging spectroscopy is a tool that can be used to spectrally identify and spatially map materials based on their specific chemical bonds. Spectroscopic analysis requires significantly more sophistication than has been employed in conventional broadband remote sensing analysis. We describe a new system that is effective at material identification and mapping: a set of algorithms within an expert system decision‐making framework that we call Tetracorder. The expertise in the system has been derived from scientific knowledge of spectral identification. The expert system rules are implemented in a decision tree where multiple algorithms are applied to spectral analysis, additional expert rules and algorithms can be applied based on initial results, and more decisions are made until spectral analysis is complete. Because certain spectral features are indicative of specific chemical bonds in materials, the system can accurately identify and map those materials. In this paper we describe the framework of the decision making process used for spectral identification, describe specific spectral feature analysis algorithms, and give examples of what analyses and types of maps are possible with imaging spectroscopy data. We also present the expert system rules that describe which diagnostic spectral features are used in the decision making process for a set of spectra of minerals and other common materials. We demonstrate the applications of Tetracorder to identify and map surface minerals, to detect sources of acid rock drainage, and to map vegetation species, ice, melting snow, water, and water pollution, all with one set of expert system rules. Mineral mapping can aid in geologic mapping and fault detection and can provide a better understanding of weathering, mineralization, hydrothermal alteration, and other geologic processes. Environmental site assessment, such as mapping source areas of acid mine drainage, has resulted in the acceleration of site cleanup, saving millions of dollars and years in cleanup time. Imaging spectroscopy data and Tetracorder analysis can be used to study both terrestrial and planetary science problems. Imaging spectroscopy can be used to probe planetary systems, including their atmospheres, oceans, and land surfaces.

Catalytic Reduction of 4-Nitrophenol: A Quantitative Assessment of the Role of Dissolved Oxygen in Determining the Induction Time.

PubMed

Menumerov, Eredzhep; Hughes, Robert A; Neretina, Svetlana

2016-12-14

The reduction of 4-nitrophenol to 4-aminophenol by borohydride is one of the foremost model catalytic reactions because it allows for a straightforward assessment of catalysts using the kinetic parameters extracted from the real-time spectroscopic monitoring of an aqueous solution. Crucial to its standing as a model reaction is a comprehensive mechanistic framework able to explain the entire time evolution of the reaction. While much of this framework is in place, there is still much debate over the cause of the induction period, an initial time interval where no reaction seemingly occurs. Here, we report on the simultaneous monitoring of the spectroscopic signal and the dissolved oxygen content within the aqueous solution. It reveals that the induction period is the time interval required for the level of dissolved oxygen to fall below a critical value that is dependent upon whether Au, Ag, or Pd nanoparticles are used as the catalyst. With this understanding, we are able to exert complete control over the induction period, being able to eliminate it, extend it indefinitely, or even induce multiple induction periods over the course of a single reaction. Moreover, we have determined that the reaction product, 4-aminophenol, in the presence of the same catalyst reacts with dissolved oxygen to form 4-nitrophenolate. The implication of these results is that the induction period relates, not to some activation of the catalyst, but to a time interval where the reaction product is being rapidly transformed back into a reactant by a side reaction.

Ammonia Adsorption and Co-adsorption with Water in HKUST-1: Spectroscopic Evidence for Cooperative Interactions

DOE PAGES

Nijem, Nour; Fürsich, Katrin; Bluhm, Hendrik; ...

2015-10-09

Ammonia interactions and competition with water at the interface of nanoporous metal organic framework thin films of HKUST-1 (Cu 3Btc 2 , Btc = 1,3,5-benzenedicarboxylate) are investigated with ambient pressure X-ray photoelectron spectroscopy (APXPS). In the absence of water, ammonia adsorption at the Cu 2+ metal center weakens the metal-linker bond of the framework. In the presence of water, due to the higher binding energy (adsorption strength) of ammonia compared to water, ammonia replaces water at the unsaturated Cu 2+ metal centers. The water molecules remaining in the pores are stabilized by hydrogen bonding to ammonia. Hydrogen bonding between themore » water and ammonia strengthens the metal-ammonia interaction due to cooperative interactions. Cooperative interactions result in a reduction in the metal center oxidation state facilitating linker replacement by other species explaining the previously reported structure degradation.« less

Ammonia Adsorption and Co-adsorption with Water in HKUST-1: Spectroscopic Evidence for Cooperative Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nijem, Nour; Fürsich, Katrin; Bluhm, Hendrik

Ammonia interactions and competition with water at the interface of nanoporous metal organic framework thin films of HKUST-1 (Cu 3Btc 2 , Btc = 1,3,5-benzenedicarboxylate) are investigated with ambient pressure X-ray photoelectron spectroscopy (APXPS). In the absence of water, ammonia adsorption at the Cu 2+ metal center weakens the metal-linker bond of the framework. In the presence of water, due to the higher binding energy (adsorption strength) of ammonia compared to water, ammonia replaces water at the unsaturated Cu 2+ metal centers. The water molecules remaining in the pores are stabilized by hydrogen bonding to ammonia. Hydrogen bonding between themore » water and ammonia strengthens the metal-ammonia interaction due to cooperative interactions. Cooperative interactions result in a reduction in the metal center oxidation state facilitating linker replacement by other species explaining the previously reported structure degradation.« less

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ikuno, Takaaki; Zheng, Jian; Vjunov, Aleksei

The catalyzed conversion of shale gas-derived light hydrocarbons, e.g. methane to methanol, for further application as automotive fuels and/or bulk chemicals is especially attractive in light of improved methods of hydrocarbon extraction. MOF based catalysts have previously been demonstrated to be active for a range of catalytic reactions. In this work we used Cu-NU1000 as a methane-to-methanol oxidation catalyst. In addition to product studies, in-situ X-ray Absorption Spectroscopic (XAS) experiments are performed under catalytic conditions in order to follow the modification of the Cu-species and directly probe the structure/activity properties of the Cu-NU1000 system. The insights reported herein serve asmore » a first look at metal-organic framework materials as catalysts for methane oxidation and be the basis for development of the subsequent generations of materials.« less

Determination of the protection efficacy and homogeneity of the distribution of sunscreens applied onto skin pre-treated with cosmetic products.

PubMed

Weigmann, Hans-Jürgen; de Sainte Claire, Maude Suisse; Schanzer, Sabine; Patzelt, Alexa; Meinke, Martina; Antoniou, Christina; Sterry, Wolfram; Lademann, Jürgen

2012-05-01

The efficacy of sunscreens depends decisively on the homogeneity of its distribution on the skin surface, which is sensitively reflected by two spectroscopic data - the factor of inhomogeneity and the sum transmission - measured after tape stripping. The aim of this study was to investigate the influence of a skin pre-treatment with body lotion on the layout of the formulations. Six healthy volunteers were pre-treated using the body lotion, Nivea Body (Beiersdorf AG, Hamburg, Germany). The sunscreen was an oil/water (o/w) emulsion, Roc SPF 8 (RoC SA, Paris, France). The tape stripped tesa films were measured with a modified UV/VIS spectrometer Lambda 5 (PerkinElmer, Frankfurt/Main, Germany), the data of which were used to calculate both measurands. The obtained results made clear that the original spectroscopic data must be corrected taking into account the changed amounts of horny layer particles removed with the individual tape strips after pre-treatment. As a consequence of the correction, the factors of inhomogeneity as well as the sum transmissions confirm a more homogeneous distribution of the applied sunscreen. The findings confirm that the applied method is well suited to obtain information on the distribution of topically applied substances, and furthermore that the influence of the pre-treatment of the skin with the body lotion enhances the homogeneity of distribution and thus the sunscreen efficacy. © 2011 John Wiley & Sons A/S.

Enzymatic and spectroscopic properties of a thermostable [NiFe]‑hydrogenase performing H2-driven NAD+-reduction in the presence of O2.

PubMed

Preissler, Janina; Wahlefeld, Stefan; Lorent, Christian; Teutloff, Christian; Horch, Marius; Lauterbach, Lars; Cramer, Stephen P; Zebger, Ingo; Lenz, Oliver

2018-01-01

Biocatalysts that mediate the H 2 -dependent reduction of NAD + to NADH are attractive from both a fundamental and applied perspective. Here we present the first biochemical and spectroscopic characterization of an NAD + -reducing [NiFe]‑hydrogenase that sustains catalytic activity at high temperatures and in the presence of O 2 , which usually acts as an inhibitor. We isolated and sequenced the four structural genes, hoxFUYH, encoding the soluble NAD + -reducing [NiFe]‑hydrogenase (SH) from the thermophilic betaproteobacterium, Hydrogenophilus thermoluteolus TH-1 T (Ht). The HtSH was recombinantly overproduced in a hydrogenase-free mutant of the well-studied, H 2 -oxidizing betaproteobacterium Ralstonia eutropha H16 (Re). The enzyme was purified and characterized with various biochemical and spectroscopic techniques. Highest H 2 -mediated NAD + reduction activity was observed at 80°C and pH6.5, and catalytic activity was found to be sustained at low O 2 concentrations. Infrared spectroscopic analyses revealed a spectral pattern for as-isolated HtSH that is remarkably different from those of the closely related ReSH and other [NiFe]‑hydrogenases. This indicates an unusual configuration of the oxidized catalytic center in HtSH. Complementary electron paramagnetic resonance spectroscopic analyses revealed spectral signatures similar to related NAD + -reducing [NiFe]‑hydrogenases. This study lays the groundwork for structural and functional analyses of the HtSH as well as application of this enzyme for H 2 -driven cofactor recycling under oxic conditions at elevated temperatures. Copyright © 2017 Elsevier B.V. All rights reserved.

Equation of motion approach for describing allowed transitions in Ne and Al3+ under classical and quantum plasmas

NASA Astrophysics Data System (ADS)

Chaudhuri, Supriya K.; Mukherjee, Prasanta K.; Chaudhuri, Rajat K.; Chattopadhyay, Sudip

2018-04-01

The equation of motion coupled cluster methodology within relativistic framework has been applied to analyze the electron correlation effects on the low lying dipole allowed excited states of Ne and Al3+ under classical and quantum plasma environments. The effect of confinement due to classical plasma has been incorporated through screened Coulomb potential, while that of quantum plasma has been treated by exponential cosine screened Coulomb potential. The confined structural properties investigated are the depression of ionization potential, low lying excitation energies (dipole allowed), oscillator strengths, transition probabilities, and frequency dependent polarizabilities under systematic variation of the plasma-atom coupling strength determined through the screening parameter. Specific atomic systems are chosen for their astrophysical importance and availability of experimental data related to laboratory plasma with special reference to Al3+ ion. Here, we consider 1 s22 s22 p6(1S0)→1 s22 s22 p5 n s /n d (1P1) (n =3 ,4 ) dipole allowed transitions of Ne and Al3+. Results for the free (isolated) atomic systems agree well with those available in the literature. Spectroscopic properties under confinement show systematic and interesting pattern with respect to plasma screening parameter.

MAPPING THE GALAXY COLOR–REDSHIFT RELATION: OPTIMAL PHOTOMETRIC REDSHIFT CALIBRATION STRATEGIES FOR COSMOLOGY SURVEYS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masters, Daniel; Steinhardt, Charles; Faisst, Andreas

2015-11-01

Calibrating the photometric redshifts of ≳10{sup 9} galaxies for upcoming weak lensing cosmology experiments is a major challenge for the astrophysics community. The path to obtaining the required spectroscopic redshifts for training and calibration is daunting, given the anticipated depths of the surveys and the difficulty in obtaining secure redshifts for some faint galaxy populations. Here we present an analysis of the problem based on the self-organizing map, a method of mapping the distribution of data in a high-dimensional space and projecting it onto a lower-dimensional representation. We apply this method to existing photometric data from the COSMOS survey selectedmore » to approximate the anticipated Euclid weak lensing sample, enabling us to robustly map the empirical distribution of galaxies in the multidimensional color space defined by the expected Euclid filters. Mapping this multicolor distribution lets us determine where—in galaxy color space—redshifts from current spectroscopic surveys exist and where they are systematically missing. Crucially, the method lets us determine whether a spectroscopic training sample is representative of the full photometric space occupied by the galaxies in a survey. We explore optimal sampling techniques and estimate the additional spectroscopy needed to map out the color–redshift relation, finding that sampling the galaxy distribution in color space in a systematic way can efficiently meet the calibration requirements. While the analysis presented here focuses on the Euclid survey, similar analysis can be applied to other surveys facing the same calibration challenge, such as DES, LSST, and WFIRST.« less

Stellar Color Regression: A Spectroscopy-based Method for Color Calibration to a Few Millimagnitude Accuracy and the Recalibration of Stripe 82

NASA Astrophysics Data System (ADS)

Yuan, Haibo; Liu, Xiaowei; Xiang, Maosheng; Huang, Yang; Zhang, Huihua; Chen, Bingqiu

2015-02-01

In this paper we propose a spectroscopy-based stellar color regression (SCR) method to perform accurate color calibration for modern imaging surveys, taking advantage of millions of stellar spectra now available. The method is straightforward, insensitive to systematic errors in the spectroscopically determined stellar atmospheric parameters, applicable to regions that are effectively covered by spectroscopic surveys, and capable of delivering an accuracy of a few millimagnitudes for color calibration. As an illustration, we have applied the method to the Sloan Digital Sky Survey (SDSS) Stripe 82 data. With a total number of 23,759 spectroscopically targeted stars, we have mapped out the small but strongly correlated color zero-point errors present in the photometric catalog of Stripe 82, and we improve the color calibration by a factor of two to three. Our study also reveals some small but significant magnitude dependence errors in the z band for some charge-coupled devices (CCDs). Such errors are likely to be present in all the SDSS photometric data. Our results are compared with those from a completely independent test based on the intrinsic colors of red galaxies presented by Ivezić et al. The comparison, as well as other tests, shows that the SCR method has achieved a color calibration internally consistent at a level of about 5 mmag in u - g, 3 mmag in g - r, and 2 mmag in r - i and i - z. Given the power of the SCR method, we discuss briefly the potential benefits by applying the method to existing, ongoing, and upcoming imaging surveys.

Spectroscopic investigation into the design of solid-acid catalysts for the low temperature dehydration of ethanol.

PubMed

Potter, Matthew E; Aswegen, Sivan V; Gibson, Emma K; Silverwood, Ian P; Raja, Robert

2016-07-14

The increased demand for bulk hydrocarbons necessitates research into increasingly sustainable, energy-efficient catalytic processes. Owing to intricately designed structure-property correlations, SAPO-34 has become established as a promising material for the low temperature ethanol dehydration to produce ethylene. However, further optimization of this process requires a precise knowledge of the reaction mechanism at a molecular level. In order to achieve this a range of spectroscopic characterization techniques are required to probe both the interaction with the active site, and also the wider role of the framework. To this end we employ a combination of in situ infra-red and neutron scattering techniques to elucidate the influence of the surface ethoxy species in the activation of both diethyl ether and ethanol, towards the improved formation of ethylene at low temperatures. The combined conclusions of these studies is that the formation of ethylene is the rate determining step, which is of fundamental importance towards the development of this process and the introduction of bio-ethanol as a viable feedstock for ethylene production.

X-ray absorption spectroscopic studies on gold nanoparticles in mesoporous and microporous materials.

PubMed

Akolekar, Deepak B; Foran, Garry; Bhargava, Suresh K

2004-05-01

Au L(3)-edge X-ray absorption spectroscopic measurements were carried out over a series of mesoporous and microporous materials containing gold nanoparticles to investigate the effects of the host matrix and preparation methods on the properties of gold nanoparticles. The materials of structure type MCM-41, ZSM-5, SAPO-18 and LSX with varying framework composition containing low concentrations of gold nanoparticles were prepared and characterized. In these materials the size of the gold nanoparticles varied in the range approximately 1 to 4 nm. A series of gold nanoparticles within different mesoporous and microporous materials have been investigated using X-ray absorption fine structure (XANES, EXAFS) and other techniques. Information such as atomic distances, bonding and neighbouring environment obtained from XAFS measurements was useful in elucidating the nature and structure of gold nanoparticles on these catalytic materials. The influence of the high-temperature (823, 1113, 1273 K) treatment on gold nanoparticles inside the mesoporous matrix was investigated using the XAFS technique. The XAFS and XANES results confirm various characteristics of gold nanoparticles in these materials suitable for catalysis, fabrication of nanodevices and other applications.

Spectroscopic investigations on Pr3+ ions doped lead telluro-borate glasses for photonic applications

NASA Astrophysics Data System (ADS)

Suthanthirakumar, P.; Mariyappan, M.; Marimuthu, K.

2018-04-01

A new series of Lead telluro-borate glasses doped with different concentrations of Pr3+ ions (xPLTB) were prepared by melt quenching technique and their structural and spectroscopic properties were investigated by recording XRD, FTIR, optical absorption and luminescence spectral measurements. XRD measurements confirm the amorphous nature and the FTIR spectra reveal the presence of different vibrational modes of borate and tellurite networks in the prepared glasses. The bonding parameter values (δ) obtained from the absorption band positions indicates that the bonding between Pr3+ ions and their surrounding ligands is of ionic in nature. The optical band gap (Eopt) corresponding to the direct and indirect allowed transitions were determined with the framework of tauc's plot. From the luminescence spectra, important radiative parameters such as stimulated emission cross-section (σPE) , branching ratios (βR) and radiative lifetime (τR) were calculated for the dominant emission transition 3P0→3H4 (blue) in order to suggest the suitability of the studied glasses for suitable photonic applications.

Field-widened Michelson interferometer for spectral discrimination in high-spectral-resolution lidar: theoretical framework.

PubMed

Cheng, Zhongtao; Liu, Dong; Luo, Jing; Yang, Yongying; Zhou, Yudi; Zhang, Yupeng; Duan, Lulin; Su, Lin; Yang, Liming; Shen, Yibing; Wang, Kaiwei; Bai, Jian

2015-05-04

A field-widened Michelson interferometer (FWMI) is developed to act as the spectral discriminator in high-spectral-resolution lidar (HSRL). This realization is motivated by the wide-angle Michelson interferometer (WAMI) which has been used broadly in the atmospheric wind and temperature detection. This paper describes an independent theoretical framework about the application of the FWMI in HSRL for the first time. In the framework, the operation principles and application requirements of the FWMI are discussed in comparison with that of the WAMI. Theoretical foundations for designing this type of interferometer are introduced based on these comparisons. Moreover, a general performance estimation model for the FWMI is established, which can provide common guidelines for the performance budget and evaluation of the FWMI in the both design and operation stages. Examples incorporating many practical imperfections or conditions that may degrade the performance of the FWMI are given to illustrate the implementation of the modeling. This theoretical framework presents a complete and powerful tool for solving most of theoretical or engineering problems encountered in the FWMI application, including the designing, parameter calibration, prior performance budget, posterior performance estimation, and so on. It will be a valuable contribution to the lidar community to develop a new generation of HSRLs based on the FWMI spectroscopic filter.

Ex-ante assessment of the safety effects of intelligent transport systems.

PubMed

Kulmala, Risto

2010-07-01

There is a need to develop a comprehensive framework for the safety assessment of Intelligent Transport Systems (ITS). This framework should: (1) cover all three dimensions of road safety-exposure, crash risk and consequence, (2) cover, in addition to the engineering effect, also the effects due to behavioural adaptation and (3) be compatible with the other aspects of state of the art road safety theories. A framework based on nine ITS safety mechanisms is proposed and discussed with regard to the requirements set to the framework. In order to illustrate the application of the framework in practice, the paper presents a method based on the framework and the results from applying that method for twelve intelligent vehicle systems in Europe. The framework is also compared to two recent frameworks applied in the safety assessment of intelligent vehicle safety systems. Copyright 2010 Elsevier Ltd. All rights reserved.

Does social marketing provide a framework for changing healthcare practice?

PubMed

Morris, Zoë Slote; Clarkson, Peter John

2009-07-01

We argue that social marketing can be used as a generic framework for analysing barriers to the take-up of clinical guidelines, and planning interventions which seek to enable this change. We reviewed the literature on take-up of clinical guidelines, in particular barriers and enablers to change; social marketing principles and social marketing applied to healthcare. We then applied the social marketing framework to analyse the literature and to consider implications for future guideline policy to assess its feasibility and accessibility. There is sizeable extant literature on healthcare practitioners' non-compliance with clinical guidelines. This is an international problem common to a number of settings. The reasons for poor levels of take up appear to be well understood, but not addressed adequately in practice. Applying a social marketing framework brings new insights to the problem." We show that a social marketing framework provides a useful solution-focused framework for systematically understanding barriers to individual behaviour change and designing interventions accordingly. Whether the social marketing framework provides an effective means of bringing about behaviour change remains an empirical question which has still to be tested in practice. The analysis presented here provides strong motivation to begin such testing.

Spectra of cosmic X-ray sources

NASA Technical Reports Server (NTRS)

Holt, S. S.; Mccray, R.

1982-01-01

X-ray measurements provide the most direct probes of astrophysical environments with temperatures exceeding one million K. Progress in experimental research utilizing dispersive techniques (e.g., Bragg and grating spectroscopy) is considerably slower than that in areas utilizing photometric techniques, because of the relative inefficiency of the former for the weak X-ray signals from celestial sources. As a result, the term "spectroscopy" as applied to X-ray astronomy has traditionally satisfied a much less restrictive definition (in terms of resolving power) than it has in other wavebands. Until quite recently, resolving powers of order unity were perfectly respectable, and still provide (in most cases) the most useful spectroscopic data. In the broadest sense, X-ray photometric measurements are spectroscopic, insofar as they represent samples of the overall electromagnetic continua of celestial objects.

fd3: Spectral disentangling of double-lined spectroscopic binary stars

NASA Astrophysics Data System (ADS)

Ilijić, Saša

2017-05-01

The spectral disentangling technique can be applied on a time series of observed spectra of a spectroscopic double-lined binary star (SB2) to determine the parameters of orbit and reconstruct the spectra of component stars, without the use of template spectra. fd3 disentangles the spectra of SB2 stars, capable also of resolving the possible third companion. It performs the separation of spectra in the Fourier space which is faster, but in several respects less versatile than the wavelength-space separation. (Wavelength-space separation is implemented in the twin code CRES.) fd3 is written in C and is designed as a command-line utility for a Unix-like operating system. fd3 is a new version of FDBinary (ascl:1705.011), which is now deprecated.

Spectroscopic analysis of roman wall paintings from Casa del Mitreo in Emerita Augusta, Mérida, Spain.

PubMed

Edreira, M C; Feliu, M J; Fernández-Lorenzo, C; Martín, J

2003-05-01

The use of visible spectroscopy, applied to chromatic characterization of Roman wall paintings, allows an easy and trustworthy grouping of the samples studied. The use of other spectroscopic techniques such as Fourier transform infrared spectroscopy (FTIR) and energy-dispersive X-ray spectroscopy (EDS) in conjunction with X-ray diffraction (XRD) allows a good identification of the substances present in the pictorial layers that define and differentiate each chromatic group. In this paper, a study of 40 Roman wall painting samples, from Pinturas Báquicas of Casa del Mitreo in Emerita Augusta (Mérida, Spain), is described. In these samples, some pigments of high quality and cost, as well as some unusual mixtures, not described in the bibliography, have been found.

Toward an efficient Photometric Supernova Classifier

NASA Astrophysics Data System (ADS)

McClain, Bradley

2018-01-01

The Sloan Digital Sky Survey Supernova Survey (SDSS) discovered more than 1,000 Type Ia Supernovae, yet less than half of these have spectroscopic measurements. As wide-field imaging telescopes such as The Dark Energy Survey (DES) and the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS) discover more supernovae, the need for accurate and computationally cheap photometric classifiers increases. My goal is to use a photometric classification algorithm based on Sncosmo, a python library for supernova cosmology analysis, to reclassify previously identified Hubble SN and other non-spectroscopically confirmed surveys. My results will be compared to other photometric classifiers such as PSNID and STARDUST. In the near future, I expect to have the algorithm validated with simulated data, optimized for efficiency, and applied with high performance computing to real data.

Raman spectroscopic measurements of beta-carotene and lycopene in human skin

NASA Astrophysics Data System (ADS)

Darvin, M. E.; Gerzonde, I.; Ey, S.; Brandt, Nikolai N.; Albrecht, Hansjoerg; Gonchukov, Sergei A.; Sterry, Wolfram; Lademann, Juergen

2004-08-01

The antioxidant β-carotene and lycopene substances were detected non-invasively, in vivo in human skin using resonance Raman spectroscopy. Both substances were detected simultaneously. To distinguish between the substances, the Raman signals were excited at 488 nm and 514,5 nm simultaneously using a multilane Ar+ laser. The application of a fiber based optical imaging system allowed the detection of β-carotene and lycopene on any skin area. The disturbance of the measurements because of non-homogeneous skin pigmentation was avoided by using a measuring area of 28 mm2. The minimum power density for registration of the Raman signals and their optimum relation was determined. The Raman spectroscopic method is well suited for the evaluation of the efficacy of topically or systematically applied amounts of β-carotene and lycopene.

Spectroscopic temperature measurements of air breakdown plasma using a 110 GHz megawatt gyrotron beam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hummelt, J. S.; Shapiro, M. A.; Temkin, R. J.

2012-12-15

Temperature measurements are presented of a non-equilibrium air breakdown plasma using optical emission spectroscopy. A plasma is created with a focused 110 GHz 3 {mu}s pulse gyrotron beam in air that produces power fluxes exceeding 1 MW/cm{sup 2}. Rotational and vibrational temperatures are spectroscopically measured over a pressure range of 1-100 Torr as the gyrotron power is varied above threshold. The temperature dependence on microwave field as well as pressure is examined. Rotational temperature measurements of the plasma reveal gas temperatures in the range of 300-500 K and vibrational temperatures in the range of 4200-6200 K. The vibrational and rotationalmore » temperatures increase slowly with increasing applied microwave field over the range of microwave fields investigated.« less

Greenstein, Jesse Leonard (1909-)

NASA Astrophysics Data System (ADS)

Murdin, P.

2000-11-01

Born in New York City, worked at the California Institute of Technology at the time of the start of the 200 in telescope, and seized the chance to apply his training in spectroscopic theory to observation, studying the interstellar medium, abundances of the elements and peculiar stars. He has made detailed studies of white dwarf stars, determining their masses, luminosities, temperatures, composi...

Synthesis and biological activity of organothiophosphoryl polyoxotungstates.

PubMed

Sun, Zhengang; Liu, Jutao; Ma, Jianfang; Liu, Jingfu

2002-01-01

Organothiophosphoryl polyoxotungstates R(contains)XW(infinityinfinity)O(contains exists) (/-) , R(contains) P(contains)W(infinity),O(infinity) (/-), R(contains)PW( exists)O(contains) (Delta) (-)(X = P, Si, Ge, B or Ga; R = PhP(S), C(6)H(11)P(S)) have been prepared from lacunary polyoxoanions and PhP(S). The products were characterized by elemental analysis, IR, and NMR spectroscopy. According to spectroscopic observations, the hybrid anions consist of a lacunary anion framework on which are grafted two equivalent or groups through P-O-W bridges. Some of the title compounds showed the antigerm activity.

Facile Route to Rare Heterobimetallic Aluminum-Copper and Aluminum-Zinc Selenide Clusters.

PubMed

Li, Bin; Li, Jiancheng; Liu, Rui; Zhu, Hongping; Roesky, Herbert W

2017-03-20

Heterobimetallic aluminum-copper and aluminum-zinc clusters were prepared from the reaction of LAl(SeH) 2 [1; L = HC(CMeNAr) 2 and Ar = 2,6-iPr 2 C 6 H 3 ] with (MesCu) 4 and ZnEt 2 , respectively. The resulting clusters with the core structures of Al 2 Se 4 Cu 4 and Al 2 Se 4 Zn 3 exhibit unique metal-organic frameworks. This is a novel pathway for the synthesis of aluminum-copper and aluminum-zinc selenides. The products have been characterized by spectroscopic methods and single-crystal X-ray structural characterization.

Características básicas del REOSC-DS + CCD Tek1024 en el telescopio JS y extinción atmosférica en CASLEO

NASA Astrophysics Data System (ADS)

Baume, G.; Coronel, C.; De Bórtoli, B.; Ennis, A. I.; Fernández Lajús, E.; Filócomo, A.; Gamen, R.; Higa, R.; Pessi, P. J.; Putkuri, C.; Rodriguez, C.; Unamuno, A.

2017-10-01

In the framework of the activities of the subject ``Astronomia Observacional'' of FCAG (UNLP), several photometric and spectroscopic observations have been made using the Jorge Sahade telescope at the Complejo Astronomico El Leoncito. These data have allowed the estimation of the extinction coefficients in bands. They were compared with previous values, verifying a secular increase in the last years. In addition, some parameters and characteristics of the REOSC spectrograph working at simple dispersion (DS) mode and for its CCD detector Tek1024 were estimated.

Understanding Supermassive Black Holes Using the Dark Energy Survey and OzDES

NASA Astrophysics Data System (ADS)

Mudd, Dale Montaine

I present the initial results of characterizing moderate redshift (z ≤ 2) quasars in the Dark Energy Survey (DES) by their variability. As the scales associated with supermassive black holes (SMBHs) are too small to be resolved directly, alternative methods are necessary to learn about their structure, how they grow, and how they impact their environments. One such method is through variability. Quasars are naturally variable objects, and by measuring the time delay to different emitting regions as they respond to changes in the extreme ionizing UV photons produced at the inner edge of the disk, we can estimate normally inaccessible size scales associated with SMBHs. This technique is known as reverberation mapping. I first apply this technique to probe accretion disk sizes. Only a handful of such measurements exist in the literature, sampled through reverberation mapping or gravitational microlensing. I measure time delays between the DES photometric bands to place constraints on accretion disk sizes, and then present a software extension to the JAVELIN code that provides a Bayesian framework for fitting a thin accretion disk model directly to the data rather than the individual lags themselves. This is tested on fake data as well as the highest quality dataset available for a local active galaxy, NGC 5548, before being applied to a sample of DES quasars. This new framework, under our thin disk assumption, gives competitive accretion disk sizes for quasars with our survey quality data alone, and adds over a dozen objects to the relatively small number of quasars with measured disk properties. Next, I present the serendipitous discovery of a z=0.65 low-ionization broad absorption line (LoBAL) quasar in a post-starburst galaxy in the DES data, spectroscopically confirmed with the Australian Dark Energy Survey (OzDES) project. LoBAL quasars are a minority of all BALs, and rarer still is that this object also exhibits broad FeII (an FeLoBAL) and Balmer absorption. This is the first BAL quasar that has signatures of recently truncated star formation, which we estimate ended about 40 Myr ago. The characteristic signatures of an FeLoBAL require high column densities, which could be explained by the emergence of a young quasar from an early, dust-enshrouded phase, or by clouds compressed by a blast wave. The age of the starburst component is comparable to estimates of the lifetime of quasars, so if we assume the quasar activity is related to the truncation of the star formation, this object is better explained by the blast wave scenario. Finally, I conclude with describing our efforts for the spectroscopic reverberation mapping campaign with DES and OzDES. As with the accretion disks, the goal is to measure a time delay, this time between the quasar continuum emission and the response of the broad emission lines from the broad line region. Coupled with the gas velocity dispersion from the spectra, this enables us to estimate the mass of the SMBHs, on which we will calibrate relationships to make future mass measurements far less resource intensive.

Generic Software Architecture for Prognostics (GSAP) User Guide

NASA Technical Reports Server (NTRS)

Teubert, Christopher Allen; Daigle, Matthew John; Watkins, Jason; Sankararaman, Shankar; Goebel, Kai

2016-01-01

The Generic Software Architecture for Prognostics (GSAP) is a framework for applying prognostics. It makes applying prognostics easier by implementing many of the common elements across prognostic applications. The standard interface enables reuse of prognostic algorithms and models across systems using the GSAP framework.

Influence of Diamondlike Carbon Coating of Screws on Axial Tightening Force and Stress Distribution on Overdenture Bar Frameworks with Different Fit Levels and Materials.

PubMed

dos Santos, Mateus Bertolini Fernandes; Bacchi, Atais; Consani, Rafael Leonardo Xediek; Correr-Sobrinho, Lourenço

2015-01-01

The aim of this study was to evaluate the axial tightening force applied by conventional and diamondlike carbon (DLC)-coated screws and to verify, through three-dimensional finite element analysis (FEA), the stress distribution caused by different framework materials and prosthetic screws in overdenture frameworks with different misfit levels. The axial tightening force applied by the screw was evaluated by means of a titanium matrix connected to a load cell. Conventional titanium or DLC-coated screws were tightened with a digital torque wrench, and the load values were recorded. The values were applied in an FEA to a bar-clip attachment system connected to two 4.0 × 11-mm external-hexagon titanium implants placed in an anterior edentulous arch. DLC-coated and conventional screws were modeled with their respective axial forces obtained on the experimental evaluation for three bar framework materials (titanium, nickel-chromium, and cobalt-chromium) and three levels of misfit (100, 150, and 200 μm). Von Mises stresses for prosthetic components and maximum principal stress and microstrains (maximum principal strains) for bone tissue were measured. The mean force applied by the conventional screw was 25.55 N (± 1.78); the prosthetic screw coated with a DLC layer applied a mean force of 31.44 N (± 2.11), a statistically significant difference. In the FEA, the DLC screw led to higher stresses on the framework; however, the prosthetic screw suffered lower stress. No influence of screw type was seen in the bone tissue. Titanium frameworks reduced the stress transmitted to the bone tissue and the bar framework but had no influence on the screws. Higher misfit values resulted in an increased stress/strain in bone tissue and bar framework, which was not the case for retention screws.

Spectroscopic and electrochemical properties of organic framework of macrocylic OONNOO-donor ligand with its metal organic framework: host/guest stability measurements.

PubMed

Kumar, Rajiv; Singh, R P; Singh, R P

2008-11-15

In this study, we synthesized 1,2-di(o-aminophenoxy)ethane, as the starting material, used in the preparation of a novel hexadentate OONNOO-donor macrocyclic ligand-1,4,11,14-tetraoxo-7,8-diaza-5,6:9,10;15,16:19,20-terabezocyclododeca-8,17-iene. It has twenty membered organic framework (OF), which has been designed, synthesized and characterized. Our main findings of this paper are related to the organic framework of ligand, its capacity to digest the metal ions and the stability of metal organic framework (MOFs) with cobalt(II), nickel(II) and manganese(II). The authenticity of the used organic framework and its metal complexes have been detected and observed in solid state as well as in aqueous solutions. The main observations were made on the basis of physiochemical measurements viz.: elemental analyses, molar conductance measurements, magnetic susceptibility measurements, IR, 1H NMR, 13C NMR, mass spectroscopy, electronic, ESR spectroscopy. In addition, the magnetic susceptibility and electrochemistry measurements have been made. The 1H NMR spectra suggest stereochemistry and proton movement interaction. Considering the used organic framework there are a lot of carbon atoms in the molecule reflected by the 13C NMR spectrum. All these observations gave a clear view to confirming the encapsulation; arrive at the composition, structure and geometry of encapsulated complexes. In simple words, it confirms the host/guest coordination and its stability. Electrochemical properties of the complexes have been investigated to confirm the various changes in oxidation state of metals with change in potentials with respect to current at different scan rate.

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.

A Competence-Based Science Learning Framework Illustrated Through the Study of Natural Hazards and Disaster Risk Reduction

NASA Astrophysics Data System (ADS)

Oyao, Sheila G.; Holbrook, Jack; Rannikmäe, Miia; Pagunsan, Marmon M.

2015-09-01

This article proposes a competence-based learning framework for science teaching, applied to the study of 'big ideas', in this case to the study of natural hazards and disaster risk reduction (NH&DRR). The framework focuses on new visions of competence, placing emphasis on nurturing connectedness and behavioral actions toward resilience and sustainability. The framework draws together competences familiarly expressed as cognitive knowledge and skills, plus dispositions and adds connectedness and action-related behaviors, and applies this by means of a progression shift associated with NH&DRR from abilities to capabilities. The target is enhanced scientific literacy approached through an education through science focus, amplified through the study of a big idea, promotion of sustained resilience in the face of disaster and the taking of responsibilities for behavioral actions. The framework is applied to a learning progression for each interrelated education dimension, thus serving as a guide for both the development of abilities and as a platform for stimulating student capabilities within instruction and assessment.

Frameworks to assess health systems governance: a systematic review.

PubMed

Pyone, Thidar; Smith, Helen; van den Broek, Nynke

2017-06-01

Governance of the health system is a relatively new concept and there are gaps in understanding what health system governance is and how it could be assessed. We conducted a systematic review of the literature to describe the concept of governance and the theories underpinning as applied to health systems; and to identify which frameworks are available and have been applied to assess health systems governance. Frameworks were reviewed to understand how the principles of governance might be operationalized at different levels of a health system. Electronic databases and web portals of international institutions concerned with governance were searched for publications in English for the period January 1994 to February 2016. Sixteen frameworks developed to assess governance in the health system were identified and are described. Of these, six frameworks were developed based on theories from new institutional economics; three are primarily informed by political science and public management disciplines; three arise from the development literature and four use multidisciplinary approaches. Only five of the identified frameworks have been applied. These used the principal-agent theory, theory of common pool resources, North's institutional analysis and the cybernetics theory. Governance is a practice, dependent on arrangements set at political or national level, but which needs to be operationalized by individuals at lower levels in the health system; multi-level frameworks acknowledge this. Three frameworks were used to assess governance at all levels of the health system. Health system governance is complex and difficult to assess; the concept of governance originates from different disciplines and is multidimensional. There is a need to validate and apply existing frameworks and share lessons learnt regarding which frameworks work well in which settings. A comprehensive assessment of governance could enable policy makers to prioritize solutions for problems identified as well as replicate and scale-up examples of good practice. © The Author 2017. Published by Oxford University Press in association with The London School of Hygiene and Tropical Medicine.

Frameworks to assess health systems governance: a systematic review

PubMed Central

Smith, Helen; van den Broek, Nynke

2017-01-01

Abstract Governance of the health system is a relatively new concept and there are gaps in understanding what health system governance is and how it could be assessed. We conducted a systematic review of the literature to describe the concept of governance and the theories underpinning as applied to health systems; and to identify which frameworks are available and have been applied to assess health systems governance. Frameworks were reviewed to understand how the principles of governance might be operationalized at different levels of a health system. Electronic databases and web portals of international institutions concerned with governance were searched for publications in English for the period January 1994 to February 2016. Sixteen frameworks developed to assess governance in the health system were identified and are described. Of these, six frameworks were developed based on theories from new institutional economics; three are primarily informed by political science and public management disciplines; three arise from the development literature and four use multidisciplinary approaches. Only five of the identified frameworks have been applied. These used the principal–agent theory, theory of common pool resources, North’s institutional analysis and the cybernetics theory. Governance is a practice, dependent on arrangements set at political or national level, but which needs to be operationalized by individuals at lower levels in the health system; multi-level frameworks acknowledge this. Three frameworks were used to assess governance at all levels of the health system. Health system governance is complex and difficult to assess; the concept of governance originates from different disciplines and is multidimensional. There is a need to validate and apply existing frameworks and share lessons learnt regarding which frameworks work well in which settings. A comprehensive assessment of governance could enable policy makers to prioritize solutions for problems identified as well as replicate and scale-up examples of good practice. PMID:28334991

Regional frameworks applied to hydrology: can landscape-based frameworks capture the hydrologic variability?

Treesearch

R. McManamay; D. Orth; C. Dolloff; E. Frimpong

2011-01-01

Regional frameworks have been used extensively in recent years to aid in broad-scale management. Widely used landscape-based regional frameworks, such as hydrologic landscape regions (HLRs) and physiographic provinces, may provide predictive tools of hydrologic variability. However, hydrologic-based regional frameworks, created using only streamflow data, are also...

Explaining the VET Applied Research Developmental Framework

ERIC Educational Resources Information Center

Simon, Linda; Beddie, Francesca M.

2017-01-01

This document explains the VET Applied Research Developmental Framework, created as part of a project that explored how the vocational education and training (VET) sector could broaden its engagement in Australia's research and development (R&D) and innovation systems. Achieving this engagement will rely significantly on building the…

Novel electrorheological properties of a metal-organic framework Cu3(BTC)2.

PubMed

Liu, Ying Dan; Kim, Jun; Ahn, Wha-Seung; Choi, Hyoung Jin

2012-06-07

A metal-organic framework, Cu(3)(BTC)(2), was synthesized and applied as an electro-responsive electrorheological material dispersed in insulating oil. Powder of crystalline Cu(3)(BTC)(2) exhibited excellent chain-like structures and controllable rheological properties in an applied electric field.

Comprehensive Fault Tolerance and Science-Optimal Attitude Planning for Spacecraft Applications

NASA Astrophysics Data System (ADS)

Nasir, Ali

Spacecraft operate in a harsh environment, are costly to launch, and experience unavoidable communication delay and bandwidth constraints. These factors motivate the need for effective onboard mission and fault management. This dissertation presents an integrated framework to optimize science goal achievement while identifying and managing encountered faults. Goal-related tasks are defined by pointing the spacecraft instrumentation toward distant targets of scientific interest. The relative value of science data collection is traded with risk of failures to determine an optimal policy for mission execution. Our major innovation in fault detection and reconfiguration is to incorporate fault information obtained from two types of spacecraft models: one based on the dynamics of the spacecraft and the second based on the internal composition of the spacecraft. For fault reconfiguration, we consider possible changes in both dynamics-based control law configuration and the composition-based switching configuration. We formulate our problem as a stochastic sequential decision problem or Markov Decision Process (MDP). To avoid the computational complexity involved in a fully-integrated MDP, we decompose our problem into multiple MDPs. These MDPs include planning MDPs for different fault scenarios, a fault detection MDP based on a logic-based model of spacecraft component and system functionality, an MDP for resolving conflicts between fault information from the logic-based model and the dynamics-based spacecraft models" and the reconfiguration MDP that generates a policy optimized over the relative importance of the mission objectives versus spacecraft safety. Approximate Dynamic Programming (ADP) methods for the decomposition of the planning and fault detection MDPs are applied. To show the performance of the MDP-based frameworks and ADP methods, a suite of spacecraft attitude planning case studies are described. These case studies are used to analyze the content and behavior of computed policies in response to the changes in design parameters. A primary case study is built from the Far Ultraviolet Spectroscopic Explorer (FUSE) mission for which component models and their probabilities of failure are based on realistic mission data. A comparison of our approach with an alternative framework for spacecraft task planning and fault management is presented in the context of the FUSE mission.

Solving Homeland Security’s Wicked Problems: A Design Thinking Approach

DTIC Science & Technology

2015-09-01

spur solutions. This thesis provides a framework for how S&T can incorporate design- thinking principles that are working well in other domains to...to spur solutions. This thesis provides a framework for how S&T can incorporate design-thinking principles that are working well in other domains to...Galbraith’s Star Model was used to analyze how DHS S&T, MindLab, and DARPA apply design-thinking principles to inform the framework to apply and

Spectroscopic signatures of PETN in contact with sand particles

NASA Astrophysics Data System (ADS)

Ballesteros, Luz M.; Herrera, Gloria M.; Castro, Miguel E.; Briano, Julio; Mina, Nairmen; Hernandez-Rivera, Samuel P.

2005-06-01

The detection of explosive materials is not only important as an issue in landmines but also for global security reasons, unexploded ordnance, and Improvised Explosive Devices detection. In such areas, explosives detection has played a central role in ensuring the safety of the lives of citizens in many countries. Raman Spectroscopy is a well established tool for vibrational spectroscopic analysis and can be applied to the field of explosives identification and detection. The analysis of PETN is important because it is used in laminar form or mixed with RDX to manufacture Semtex plastic explosive and in the fabrication of Improvised Explosive Devices (IEDs). Our investigation is focused on the study of spectroscopic signatures of PETN in contact with soil. Ottawa sand mixed in different proportions with PETN together with the study of the influence of pH, temperature, humidity, and UV light on the vibrational signatures of the mixtures constitute the core of the investigation. The results reveal that the characteristic bands of PETN are not significantly shifted but rather appear constant with respect of the ubiquitous band of sand (~463 cm-1). These results will make possible the development of highly sensitive sensors for detection of explosives materials and IDEs.

CARBON STARS IN THE SATELLITES AND HALO OF M31

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hamren, Katherine; Guhathakurta, Puragra; Rockosi, Constance M.

2016-09-01

We spectroscopically identify a sample of carbon stars in the satellites and halo of M31 using moderate-resolution optical spectroscopy from the Spectroscopic and Photometric Landscape of Andromeda’s Stellar Halo survey. We present the photometric properties of our sample of 41 stars, including their brightness with respect to the tip of the red giant branch (TRGB) and their distributions in various color–color spaces. This analysis reveals a bluer population of carbon stars fainter than the TRGB and a redder population of carbon stars brighter than the TRGB. We then apply principal component analysis to determine the sample’s eigenspectra and eigencoefficients. Correlatingmore » the eigencoefficients with various observable properties reveals the spectral features that trace effective temperature and metallicity. Putting the spectroscopic and photometric information together, we find the carbon stars in the satellites and halo of M31 to be minimally impacted by dust and internal dynamics. We also find that while there is evidence to suggest that the sub-TRGB stars are extrinsic in origin, it is also possible that they are are particularly faint members of the asymptotic giant branch.« less

Detecting outliers and learning complex structures with large spectroscopic surveys - a case study with APOGEE stars

NASA Astrophysics Data System (ADS)

Reis, Itamar; Poznanski, Dovi; Baron, Dalya; Zasowski, Gail; Shahaf, Sahar

2018-05-01

In this work, we apply and expand on a recently introduced outlier detection algorithm that is based on an unsupervised random forest. We use the algorithm to calculate a similarity measure for stellar spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE). We show that the similarity measure traces non-trivial physical properties and contains information about complex structures in the data. We use it for visualization and clustering of the data set, and discuss its ability to find groups of highly similar objects, including spectroscopic twins. Using the similarity matrix to search the data set for objects allows us to find objects that are impossible to find using their best-fitting model parameters. This includes extreme objects for which the models fail, and rare objects that are outside the scope of the model. We use the similarity measure to detect outliers in the data set, and find a number of previously unknown Be-type stars, spectroscopic binaries, carbon rich stars, young stars, and a few that we cannot interpret. Our work further demonstrates the potential for scientific discovery when combining machine learning methods with modern survey data.

Infrared Spectroscopic Imaging: The Next Generation

PubMed Central

Bhargava, Rohit

2013-01-01

Infrared (IR) spectroscopic imaging seemingly matured as a technology in the mid-2000s, with commercially successful instrumentation and reports in numerous applications. Recent developments, however, have transformed our understanding of the recorded data, provided capability for new instrumentation, and greatly enhanced the ability to extract more useful information in less time. These developments are summarized here in three broad areas— data recording, interpretation of recorded data, and information extraction—and their critical review is employed to project emerging trends. Overall, the convergence of selected components from hardware, theory, algorithms, and applications is one trend. Instead of similar, general-purpose instrumentation, another trend is likely to be diverse and application-targeted designs of instrumentation driven by emerging component technologies. The recent renaissance in both fundamental science and instrumentation will likely spur investigations at the confluence of conventional spectroscopic analyses and optical physics for improved data interpretation. While chemometrics has dominated data processing, a trend will likely lie in the development of signal processing algorithms to optimally extract spectral and spatial information prior to conventional chemometric analyses. Finally, the sum of these recent advances is likely to provide unprecedented capability in measurement and scientific insight, which will present new opportunities for the applied spectroscopist. PMID:23031693

Spectroscopic study of honey from Apis mellifera from different regions in Mexico

NASA Astrophysics Data System (ADS)

Frausto-Reyes, C.; Casillas-Peñuelas, R.; Quintanar-Stephano, JL; Macías-López, E.; Bujdud-Pérez, JM; Medina-Ramírez, I.

2017-05-01

The objective of this study was to analyze by Raman and UV-Vis-NIR Spectroscopic techniques, Mexican honey from Apis Mellífera, using representative samples with different botanic origins (unifloral and multifloral) and diverse climates. Using Raman spectroscopy together with principal components analysis, the results obtained represent the possibility to use them for determination of floral origin of honey, independently of the region of sampling. For this, the effect of heat up the honey was analyzed in relation that it was possible to greatly reduce the fluorescence background in Raman spectra, which allowed the visualization of fructose and glucose peaks. Using UV-Vis-NIR, spectroscopy, a characteristic spectrum profile of transmittance was obtained for each honey type. In addition, to have an objective characterization of color, a CIE Yxy and CIE L*a*b* colorimetric register was realized for each honey type. Applying the principal component analysis and their correlation with chromaticity coordinates allowed classifying the honey samples in one plot as: cutoff wavelength, maximum transmittance, tones and lightness. The results show that it is possible to obtain a spectroscopic record of honeys with specific characteristics by reducing the effects of fluorescence.

Combined spectroscopic imaging and chemometric approach for automatically partitioning tissue types in human prostate tissue biopsies

NASA Astrophysics Data System (ADS)

Haka, Abigail S.; Kidder, Linda H.; Lewis, E. Neil

2001-07-01

We have applied Fourier transform infrared (FTIR) spectroscopic imaging, coupling a mercury cadmium telluride (MCT) focal plane array detector (FPA) and a Michelson step scan interferometer, to the investigation of various states of malignant human prostate tissue. The MCT FPA used consists of 64x64 pixels, each 61 micrometers 2, and has a spectral range of 2-10.5 microns. Each imaging data set was collected at 16-1 resolution, resulting in 512 image planes and a total of 4096 interferograms. In this article we describe a method for separating different tissue types contained within FTIR spectroscopic imaging data sets of human prostate tissue biopsies. We present images, generated by the Fuzzy C-Means clustering algorithm, which demonstrate the successful partitioning of distinct tissue type domains. Additionally, analysis of differences in the centroid spectra corresponding to different tissue types provides an insight into their biochemical composition. Lastly, we demonstrate the ability to partition tissue type regions in a different data set using centroid spectra calculated from the original data set. This has implications for the use of the Fuzzy C-Means algorithm as an automated technique for the separation and examination of tissue domains in biopsy samples.

Novel Molecular Spectroscopic Multimethod Approach for Monitoring Water Absorption/Desorption Kinetics of CAD/CAM Poly(Methyl Methacrylate) Prosthodontics.

PubMed

Wiedemair, Verena; Mayr, Sophia; Wimmer, Daniel S; Köck, Eva Maria; Penner, Simon; Kerstan, Andreas; Steinmassl, Patricia-Anca; Dumfahrt, Herbert; Huck, Christian W

2017-07-01

Water absorbed to poly(methyl methacrylate) (PMMA)-based CAD/CAM (computer-assisted design/computer-assisted manufacturing) prosthodontics can alter their properties including hardness and stability. In the present contribution, water absorption and desorption kinetics under defined experimental conditions were monitored employing several supplementary and advanced Fourier transform infrared (FT-IR) spectroscopic techniques in combination with multivariate analysis (MVA). In this synergistic vibrational spectroscopic multimethod approach, first a novel near-infrared (NIR) diffuse fiber optic probe reflection spectroscopic method was established for time-resolved analysis of water uptake within seven days under controlled conditions. Near-infrared water absorbance spectra in a wavenumber range between 5288-5100 cm -1 (combination band) and 5424-5352 cm -1 (second overtone) were used establishing corresponding calibration and validation models to quantify the amount of water in the milligram range. Therefore, 14 well-defined samples exposed to prior optimized experimental conditions were taken into consideration. The average daily water uptake conducting reference analysis was calculated as 22 mg/day for one week. Additionally, in this study for the first time NIR two-dimensional correlation spectroscopy (2D-COS) was conducted to monitor and interpret the spectral dynamics of water absorption on the prosthodontics in a wavenumber range of 5100-5300 cm -1 . For sensitive time-resolved recording of water desorption, a recently developed high-temperature, high-pressure FT-IR reaction cell with water-free ultra-dry in situ and operando operation was applied. The reaction cell, as well as the sample holder, was fully made of quartz glass, with no hot metal or ceramic parts in the vicinity of the high temperature zone. Applying a temperature gradient in the range of 25-150 ℃, mid-infrared (MIR) 2D-COS was successfully conducted to get insights into the dynamic behavior of O-H (1400-1800 cm -1 ) absorption bands with increasing temperature over time and the release of CO 2 (2450 cm -1 ) from the polymers. In addition, an ATR FT-IR imaging setup was optimized in order to investigate the surface homogeneity of the PMMA-based resins with a spatial resolution to 2 µm. From this vibrational spectroscopic multimethod approach and the collection of several analytical data, conclusions were drawn as to which degree the surface structure and/or its porosity have an impact onto the amount of water absorption.

Oral health disparities and the workforce: a framework to guide innovation.

PubMed

Hilton, Irene V; Lester, Arlene M

2010-06-01

Oral health disparities currently exist in the United States, and workforce innovations have been proposed as one strategy to address these disparities. A framework is needed to logically assess the possible role of workforce as a contributor to and to analyze workforce strategies addressing the issue of oral health disparities. Using an existing framework, A Strategic Framework for Improving Racial/Ethnic Minority Health and Eliminating Racial/Ethnic Health Disparities, workforce was sequentially applied across individual, environmental/community, and system levels to identify long-term problems, contributing factors, strategies/innovation, measurable outcomes/impacts, and long-term goals. Examples of current workforce innovations were applied to the framework. Contributing factors to oral health disparities included lack of racial/ethnic diversity of the workforce, lack of appropriate training, provider distribution, and a nonuser-centered system. The framework was applied to selected workforce innovation models delineating the potential impact on contributing factors across the individual, environmental/community, and system levels. The framework helps to define expected outcomes from workforce models that would contribute to the goal of reducing oral health disparities and examine impacts across multiple levels. However, the contributing factors to oral health disparities cannot be addressed by workforce innovation alone. The Strategic Framework is a logical approach to guide workforce innovation, solutions, and identification of other aspects of the oral healthcare delivery system that need innovation in order to reduce oral health disparities.

Unsupervised learning of structure in spectroscopic cubes

NASA Astrophysics Data System (ADS)

Araya, M.; Mendoza, M.; Solar, M.; Mardones, D.; Bayo, A.

2018-07-01

We consider the problem of analyzing the structure of spectroscopic cubes using unsupervised machine learning techniques. We propose representing the target's signal as a homogeneous set of volumes through an iterative algorithm that separates the structured emission from the background while not overestimating the flux. Besides verifying some basic theoretical properties, the algorithm is designed to be tuned by domain experts, because its parameters have meaningful values in the astronomical context. Nevertheless, we propose a heuristic to automatically estimate the signal-to-noise ratio parameter of the algorithm directly from data. The resulting light-weighted set of samples (≤ 1% compared to the original data) offer several advantages. For instance, it is statistically correct and computationally inexpensive to apply well-established techniques of the pattern recognition and machine learning domains; such as clustering and dimensionality reduction algorithms. We use ALMA science verification data to validate our method, and present examples of the operations that can be performed by using the proposed representation. Even though this approach is focused on providing faster and better analysis tools for the end-user astronomer, it also opens the possibility of content-aware data discovery by applying our algorithm to big data.

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

PubMed

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

2014-06-01

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

B Akabayov; C Richardson

Divalent metal ions are crucial as cofactors for a variety of intracellular enzymatic activities. Mg{sup 2+}, as an example, mediates binding of deoxyribonucleoside 5'-triphosphates followed by their hydrolysis in the active site of DNA polymerase. It is difficult to study the binding of Mg{sup 2+} to an active site because Mg{sup 2+} is spectroscopically silent and Mg{sup 2+} binds with low affinity to the active site of an enzyme. Therefore, we substituted Mg{sup 2+} with Mn{sup 2+}:Mn{sup 2+} that is not only visible spectroscopically but also provides full activity of the DNA polymerase of bacteriophage T7. In order to demonstratemore » that the majority of Mn{sup 2+} is bound to the enzyme, we have applied site-directed titration analysis of T7 DNA polymerase using X-ray near edge spectroscopy. Here we show how X-ray near edge spectroscopy can be used to distinguish between signal originating from Mn{sup 2+} that is free in solution and Mn{sup 2+} bound to the active site of T7 DNA polymerase. This method can be applied to other enzymes that use divalent metal ions as a cofactor.« less

Spectroscopic detection of chemotherapeutics and antioxidants

NASA Astrophysics Data System (ADS)

Latka, Ines; Grüner, Roman; Matthäus, Christian; Dietzek, Benjamin; Werncke, W.; Lademann, Jürgen; Popp, Jürgen

2012-06-01

The hand-foot-syndrome presents a severe dermal side-effect of chemotherapeutic cancer treatment. The cause of this side-effect is the elimination of systemically administered chemotherapeutics with the sweat. Transported to the skin surface, the drugs subsequently penetrate into the skin in the manner of topically applied substances. Upon accumulation of the chemotherapeutics in the skin the drugs destroy cells and tissue - in the same way as they are supposed to act in cancer cells. Aiming at the development of strategies to illuminate the molecular mechanism underlying the handfoot- syndrome (and, in a second step, strategies to prevent this severe side-effect), it might be important to evaluate the concentration and distribution of chemotherapeutics and antioxidants in the human skin. The latter can be estimated by the carotenoid concentration, as carotenoids serve as marker substances for the dermal antioxidative status.Following the objectives outlined above, this contribution presents a spectroscopic study aiming at the detection and quantification of carotenoids and selected chemotherapeutics in human skin. To this end, spontaneous Raman scattering and coherent anti-Stokes Raman scattering (CARS) microspectroscopy are combined with two-photon excited fluorescence. While the latter technique is Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to your MySPIE To Do List at http://myspie.org and approve or disapprove this submission. Your manuscript will not be published without this approval.restricted to the detection of fluorescent chemotherapeutics, e.g., doxorubicin, the vibrational spectroscopic techniques can - in principle - be applied to any type of analyte molecules. Furthermore, we will present the monitoring of doxorubicin uptake during experiments.

STELLAR COLOR REGRESSION: A SPECTROSCOPY-BASED METHOD FOR COLOR CALIBRATION TO A FEW MILLIMAGNITUDE ACCURACY AND THE RECALIBRATION OF STRIPE 82

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yuan, Haibo; Liu, Xiaowei; Xiang, Maosheng

In this paper we propose a spectroscopy-based stellar color regression (SCR) method to perform accurate color calibration for modern imaging surveys, taking advantage of millions of stellar spectra now available. The method is straightforward, insensitive to systematic errors in the spectroscopically determined stellar atmospheric parameters, applicable to regions that are effectively covered by spectroscopic surveys, and capable of delivering an accuracy of a few millimagnitudes for color calibration. As an illustration, we have applied the method to the Sloan Digital Sky Survey (SDSS) Stripe 82 data. With a total number of 23,759 spectroscopically targeted stars, we have mapped out the smallmore » but strongly correlated color zero-point errors present in the photometric catalog of Stripe 82, and we improve the color calibration by a factor of two to three. Our study also reveals some small but significant magnitude dependence errors in the z band for some charge-coupled devices (CCDs). Such errors are likely to be present in all the SDSS photometric data. Our results are compared with those from a completely independent test based on the intrinsic colors of red galaxies presented by Ivezić et al. The comparison, as well as other tests, shows that the SCR method has achieved a color calibration internally consistent at a level of about 5 mmag in u – g, 3 mmag in g – r, and 2 mmag in r – i and i – z. Given the power of the SCR method, we discuss briefly the potential benefits by applying the method to existing, ongoing, and upcoming imaging surveys.« less

Near-infrared and Mid-infrared Spectroscopic Techniques for a Fast and Nondestructive Quality Control of Thymi herba.

PubMed

Pezzei, Cornelia K; Schönbichler, Stefan A; Hussain, Shah; Kirchler, Christian G; Huck-Pezzei, Verena A; Popp, Michael; Krolitzek, Justine; Bonn, Günther K; Huck, Christian W

2018-04-01

In this study, novel near-infrared and attenuated total reflectance mid-infrared spectroscopic methods coupled with multivariate data analysis were established enabling the determination of thymol, rosmarinic acid, and the antioxidant capacity of Thymi herba. A new high-performance liquid chromatography method and UV-Vis spectroscopy were applied as reference methods. Partial least squares regressions were carried out as cross and test set validations. To reduce systematic errors, different data pretreatments, such as multiplicative scatter correction, 1st derivative, or 2nd derivative, were applied on the spectra. The performances of the two infrared spectroscopic techniques were evaluated and compared. In general, attenuated total reflectance mid-infrared spectroscopy demonstrated a slightly better predictive power (thymol: coefficient of determination = 0.93, factors = 3, ratio of performance to deviation = 3.94; rosmarinic acid: coefficient of determination = 0.91, factors = 3, ratio of performance to deviation = 3.35, antioxidant capacity: coefficient of determination = 0.87, factors = 2, ratio of performance to deviation = 2.80; test set validation) than near-infrared spectroscopy (thymol: coefficient of determination = 0.90, factors = 6, ratio of performance to deviation = 3.10; rosmarinic acid: coefficient of determination = 0.92, factors = 6, ratio of performance to deviation = 3.61, antioxidant capacity: coefficient of determination = 0.91, factors = 6, ratio of performance to deviation = 3.42; test set validation). The capability of infrared vibrational spectroscopy as a quick and simple analytical tool to replace conventional time and chemical consuming analyses for the quality control of T. herba could be demonstrated. Georg Thieme Verlag KG Stuttgart · New York.

Atomically Precise Growth of Catalytically Active Cobalt Sulfide on Flat Surfaces and within a Metal–Organic Framework via Atomic Layer Deposition

DOE PAGES

Peters, Aaron W.; Li, Zhanyong; Farha, Omar K.; ...

2015-08-04

Atomic layer deposition (ALD) has been employed as a new synthetic route to thin films of cobalt sulfide on silicon and fluorine-doped tin oxide platforms. The self-limiting nature of the stepwise synthesis is established through growth rate studies at different pulse times and temperatures. Additionally, characterization of the materials by X-ray diffraction and X-ray photoelectron spectroscopy indicates that the crystalline phase of these films has the composition Co 9S 8. The nodes of the metal–organic framework (MOF) NU-1000 were then selectively functionalized with cobalt sulfide via ALD in MOFs (AIM). Spectroscopic techniques confirm uniform deposition of cobalt sulfide throughout themore » crystallites, with no loss in crystallinity or porosity. The resulting material, CoS-AIM, is catalytically active for selective hydrogenation of m-nitrophenol to m-aminophenol, and outperforms the analogous oxide AIM material (CoO-AIM) as well as an amorphous CoS x reference material. Here, these results reveal AIM to be an effective method of incorporating high surface area and catalytically active cobalt sulfide in metal–organic frameworks.« less

Improved Structural Design and CO 2 Capture of Porous Hydroxy-Rich Polymeric Organic Frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kidder, Michelle K.; Earl, Lyndsey D.; de Almeida, Valmor F.

2016-04-16

Polymeric organic frameworks (POFs) are tunable and robust porous materials with potential applications for gas capture, catalysis, and separations technologies. A series of new porous POFs have been synthesized from the reaction of phloroglucinol or resorcinol derivatives with aryl aldehyde precursors. The monomers have various molecular shapes including linear, bent, trigonal, and tetrahedral geometries. Depending on the size and geometric matching of the monomers, the polymers are dominantly microporous with some mesoporous character or they are non-porous. In addition to standard spectroscopic and surface characterization, the materials were screened as adsorbents for carbon dioxide capture at low pressure (0-1 bar).more » The best performing material (POF 1D) has a CO 2 capture capacity of 9.0 wt. % (2.04 mmol g -1) at 298 K and 1 bar which is comparable to other polymeric organic frameworks. Isosteric heats of adsorption for POF 1A, POF 2A, and POF 2B were found to be dependent on the weight percent of CO 2 adsorbed: this suggests there are both chemisorptive and physisorptive components of CO 2 capture by the POFs.« less

A Sustainable Evaluation Framework and Its Application

ERIC Educational Resources Information Center

Powell, Robert B.; Stern, Marc J.; Ardoin, Nicole

2006-01-01

This article presents a framework for developing internally sustainable evaluation systems for environmental education organizations, although the framework can be applied to other types of organizations. The authors developed a sustainable evaluation framework (SEF) with the intent of creating an evaluation system that could be self-administered…

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

PubMed

Lutz, Jesse J; Duan, Xiaofeng F; Ranasinghe, Duminda S; Jin, Yifan; Margraf, Johannes T; Perera, Ajith; Burggraf, Larry W; Bartlett, Rodney J

2018-05-07

Accurate optical characterization of the closo-Si 12 C 12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si 12 C 12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC 2 , Si 2 C n (n = 1-3), and Si 3 C n (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of Si n C and Si n-1 C 7-n (n = 4-6). TD-DFT approaches are then applied to the Si n C n (n = 4-12) clusters and unique spectroscopic signatures of closo-Si 12 C 12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si 4 C 4 ) 4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

Automated reliability assessment for spectroscopic redshift measurements

NASA Astrophysics Data System (ADS)

Jamal, S.; Le Brun, V.; Le Fèvre, O.; Vibert, D.; Schmitt, A.; Surace, C.; Copin, Y.; Garilli, B.; Moresco, M.; Pozzetti, L.

2018-03-01

Context. Future large-scale surveys, such as the ESA Euclid mission, will produce a large set of galaxy redshifts (≥106) that will require fully automated data-processing pipelines to analyze the data, extract crucial information and ensure that all requirements are met. A fundamental element in these pipelines is to associate to each galaxy redshift measurement a quality, or reliability, estimate. Aim. In this work, we introduce a new approach to automate the spectroscopic redshift reliability assessment based on machine learning (ML) and characteristics of the redshift probability density function. Methods: We propose to rephrase the spectroscopic redshift estimation into a Bayesian framework, in order to incorporate all sources of information and uncertainties related to the redshift estimation process and produce a redshift posterior probability density function (PDF). To automate the assessment of a reliability flag, we exploit key features in the redshift posterior PDF and machine learning algorithms. Results: As a working example, public data from the VIMOS VLT Deep Survey is exploited to present and test this new methodology. We first tried to reproduce the existing reliability flags using supervised classification in order to describe different types of redshift PDFs, but due to the subjective definition of these flags (classification accuracy 58%), we soon opted for a new homogeneous partitioning of the data into distinct clusters via unsupervised classification. After assessing the accuracy of the new clusters via resubstitution and test predictions (classification accuracy 98%), we projected unlabeled data from preliminary mock simulations for the Euclid space mission into this mapping to predict their redshift reliability labels. Conclusions: Through the development of a methodology in which a system can build its own experience to assess the quality of a parameter, we are able to set a preliminary basis of an automated reliability assessment for spectroscopic redshift measurements. This newly-defined method is very promising for next-generation large spectroscopic surveys from the ground and in space, such as Euclid and WFIRST. A table of the reclassified VVDS redshifts and reliability is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/611/A53

Comment on the paper ;NDSD-1000: High-resolution, high-temperature nitrogen dioxide spectroscopic Databank; by A.A. Lukashevskaya, N.N. Lavrentieva, A.C. Dudaryonok, V.I. Perevalov, J Quant Spectrosc Radiat Transfer 2016;184:205-17

NASA Astrophysics Data System (ADS)

Perrin, A.; Ndao, M.; Manceron, L.

2017-10-01

A recent paper [1] presents a high-resolution, high-temperature version of the Nitrogen Dioxide Spectroscopic Databank called NDSD-1000. The NDSD-1000 database contains line parameters (positions, intensities, self- and air-broadening coefficients, exponents of the temperature dependence of self- and air-broadening coefficients) for numerous cold and hot bands of the 14N16O2 isotopomer of nitrogen dioxide. The parameters used for the line positions and intensities calculation were generated through a global modeling of experimental data collected in the literature within the framework of the method of effective operators. However, the form of the effective dipole moment operator used to compute the NO2 line intensities in the NDSD-1000 database differs from the classical one used for line intensities calculation in the NO2 infrared literature [12]. Using Fourier transform spectra recorded at high resolution in the 6.3 μm region, it is shown here, that the NDSD-1000 formulation is incorrect since the computed intensities do not account properly for the (Int(+)/Int(-)) intensity ratio between the (+) (J = N+ 1/2) and (-) (J = N-1/2) electron - spin rotation subcomponents of the computed vibration rotation transitions. On the other hand, in the HITRAN or GEISA spectroscopic databases, the NO2 line intensities were computed using the classical theoretical approach, and it is shown here that these data lead to a significant better agreement between the observed and calculated spectra.

Nodding motions of accretion rings and disks - A short-term period in SS 433

NASA Technical Reports Server (NTRS)

Katz, J. I.; Anderson, S. F.; Grandi, S. A.; Margon, B.

1982-01-01

It is pointed out that accretion disks and rings in mass transfer binaries have been observed spectroscopically and calculated theoretically for many years. The present investigation is partly based on the availability of several years of spectroscopic observations of the Doppler shifts of the moving lines in SS433. A formalism is presented to compute frequencies and amplitudes of short-term 'nodding' motions in precessing accretion disks in close binary systems. This formalism is applied to an analysis of the moving-line Doppler shifts in SS433. The 35d X-ray cycle of Hercules X-1 is also discussed. In the considered model, the companion star exerts a gravitational torque on the disk rim. Averaged over the binary orbit, this yields a steady torque which results in the mean driven counterprecession of the disk.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

PubMed Central

Boujday, Souhir; Lamy de la Chapelle, Marc; Srajer, Johannes; Knoll, Wolfgang

2015-01-01

In this short summary we summarize some of the latest developments in vibrational spectroscopic tools applied for the sensing of (small) molecules and biomolecules in a label-free mode of operation. We first introduce various concepts for the enhancement of InfraRed spectroscopic techniques, including the principles of Attenuated Total Reflection InfraRed (ATR-IR), (phase-modulated) InfraRed Reflection Absorption Spectroscopy (IRRAS/PM-IRRAS), and Surface Enhanced Infrared Reflection Absorption Spectroscopy (SEIRAS). Particular attention is put on the use of novel nanostructured substrates that allow for the excitation of propagating and localized surface plasmon modes aimed at operating additional enhancement mechanisms. This is then be complemented by the description of the latest development in Surface- and Tip-Enhanced Raman Spectroscopies, again with an emphasis on the detection of small molecules or bioanalytes. PMID:26343666

Multivariate Analysis To Quantify Species in the Presence of Direct Interferents: Micro-Raman Analysis of HNO 3 in Microfluidic Devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lines, Amanda M.; Nelson, Gilbert L.; Casella, Amanda J.

Microfluidic devices are a growing field with significant potential for application to small scale processing of solutions. Much like large scale processing, fast, reliable, and cost effective means of monitoring the streams during processing are needed. Here we apply a novel Micro-Raman probe to the on-line monitoring of streams within a microfluidic device. For either macro or micro scale process monitoring via spectroscopic response, there is the danger of interfering or confounded bands obfuscating results. By utilizing chemometric analysis, a form of multivariate analysis, species can be accurately quantified in solution despite the presence of overlapping or confounded spectroscopic bands.more » This is demonstrated on solutions of HNO 3 and NaNO 3 within micro-flow and microfluidic devices.« less

On the Use of Line Depth Ratios to Measure Starspot Properties on Magnetically Active Stars

NASA Astrophysics Data System (ADS)

O'Neal, Douglas

2006-07-01

Photometric and spectroscopic techniques have proven to be effective ways to measure the properties of dark, cool starspots on magnetically active stars. Recently, a technique was introduced using atomic line depth ratios (LDRs) to measure starspot properties. Carefully reproducing this technique using a new set of spectroscopic observations of active stars, we find that the LDR technique encounters difficulties, specifically by overestimating spot temperatures (because the atomic lines blend with titanium oxide absorption in cooler spots) and by not tightly constraining the filling factor of spots. While the use of LDRs for active star studies has great promise, we believe that these concerns need to be addressed before the technique is more widely applied. This paper includes data taken at McDonald Observatory of the University of Texas at Austin.

Nondestructive characterization of textured a-Si:H/c-Si heterojunction solar cell structures with nanometer-scale a-Si:H and In2O3:Sn layers by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Matsuki, Nobuyuki; Fujiwara, Hiroyuki

2013-07-01

Nanometer-scale hydrogenated amorphous silicon (a-Si:H) layers formed on crystalline silicon (c-Si) with pyramid-shaped textures have been characterized by spectroscopic ellipsometry (SE) using a tilt angle measurement configuration, in an attempt to establish a nondestructive method for the structural characterization of the a-Si:H/c-Si heterojunction solar cells. By applying an a-Si:H dielectric function model developed recently, the thickness and SiH2 content of the a-Si:H layer have been determined even on the textured substrates. Furthermore, from the SE analysis incorporating the Drude model, the carrier properties of the In2O3:Sn layers in the textured solar-cell structure have been characterized.

Surface complexation modeling of zinc sorption onto ferrihydrite.

PubMed

Dyer, James A; Trivedi, Paras; Scrivner, Noel C; Sparks, Donald L

2004-02-01

A previous study involving lead(II) [Pb(II)] sorption onto ferrihydrite over a wide range of conditions highlighted the advantages of combining molecular- and macroscopic-scale investigations with surface complexation modeling to predict Pb(II) speciation and partitioning in aqueous systems. In this work, an extensive collection of new macroscopic and spectroscopic data was used to assess the ability of the modified triple-layer model (TLM) to predict single-solute zinc(II) [Zn(II)] sorption onto 2-line ferrihydrite in NaNO(3) solutions as a function of pH, ionic strength, and concentration. Regression of constant-pH isotherm data, together with potentiometric titration and pH edge data, was a much more rigorous test of the modified TLM than fitting pH edge data alone. When coupled with valuable input from spectroscopic analyses, good fits of the isotherm data were obtained with a one-species, one-Zn-sorption-site model using the bidentate-mononuclear surface complex, (triple bond FeO)(2)Zn; however, surprisingly, both the density of Zn(II) sorption sites and the value of the best-fit equilibrium "constant" for the bidentate-mononuclear complex had to be adjusted with pH to adequately fit the isotherm data. Although spectroscopy provided some evidence for multinuclear surface complex formation at surface loadings approaching site saturation at pH >/=6.5, the assumption of a bidentate-mononuclear surface complex provided acceptable fits of the sorption data over the entire range of conditions studied. Regressing edge data in the absence of isotherm and spectroscopic data resulted in a fair number of surface-species/site-type combinations that provided acceptable fits of the edge data, but unacceptable fits of the isotherm data. A linear relationship between logK((triple bond FeO)2Zn) and pH was found, given by logK((triple bond FeO)2Znat1g/l)=2.058 (pH)-6.131. In addition, a surface activity coefficient term was introduced to the model to reduce the ionic strength dependence of sorption. The results of this research and previous work with Pb(II) indicate that the existing thermodynamic framework for the modified TLM is able to reproduce the metal sorption data only over a limited range of conditions. For this reason, much work still needs to be done in fine-tuning the thermodynamic framework and databases for the TLM.

ESO Large Program on physical studies of Trans-Neptunian objects and Centaurs: Final results of the visible spectrophotometric observations

NASA Astrophysics Data System (ADS)

Fornasier, S.; Doressoundiram, A.; Tozzi, G. P.; Barucci, M. A.; Boehnhardt, H.; de Bergh, C.; Delsanti, A.; Davies, J.; Dotto, E.

2004-07-01

The Large Program on physical studies of TNOs and Centaurs, started at ESO Cerro Paranal on April 2001, has recently been concluded. This project was devoted to the investigation of the surface properties of these icy bodies through photometric and spectroscopic observations. In this paper we present the latest results on these pristine bodies obtained from the spectrophotometric investigation in the visible range. The newly obtained spectrophotometric data on 3 Centaurs and 5 TNOs, coming from 2 observing runs at the Very Large Telescope (VLT), show a large variety of spectral characteristics, comprising both gray and red objects in the two different populations. A very broad and weak absorption feature, centered around 7000 Å , has been revealed in the spectrum of the gray TNO 2003 AZ84. This absorption is very similar to a feature observed on low albedo main belt asteroids and attributed to the action of the aqueous alteration process on minerals. This process was previously also claimed as the most plausible explanation for some peculiar visible absorption bands observed on 2000 EB173 and 2000 GN171 in the framework of the Large Program (Lazzarin et al. \\cite{Lazzarin03}; de Bergh et al. \\cite{Bergh04}). This detection seems to reinforce the hypothesis that aqueous alteration might have taken place also at such large heliocentric distances. We also report the results of a spectroscopic investigation performed outside the Large Program on the very interesting TNO 2000 GN171 during part of its rotational period. This object, previously observed twice in the framework of the Large Program, had shown during the early observations a very peculiar absorption band tentatively attributed to aqueous alteration processes. As this feature was not confirmed in a successive spectrum, we recently repeated the investigations of 2000 GN171, finding out that it has an heterogeneous composition. Finally an analysis of the visible spectral slopes is reported for all the data coming from the Large Program and those available in literature. Based on observations obtained at the VLT Observatory Cerro Paranal of European Southern Observatory, ESO, Chile, in the framework of programs 167.C-0340(G), 071.C-0500.

Spectroscopic Ellipsometry Studies of Ag and ZnO Thin Films and Their Interfaces for Thin Film Photovoltaics

NASA Astrophysics Data System (ADS)

Sainju, Deepak

Many modern optical and electronic devices, including photovoltaic devices, consist of multilayered thin film structures. Spectroscopic ellipsometry (SE) is a critically important characterization technique for such multilayers. SE can be applied to measure key parameters related to the structural, optical, and electrical properties of the components of multilayers with high accuracy and precision. One of the key advantages of this non-destructive technique is its capability of monitoring the growth dynamics of thin films in-situ and in real time with monolayer level precision. In this dissertation, the techniques of SE have been applied to study the component layer materials and structures used as back-reflectors and as the transparent contact layers in thin film photovoltaic technologies, including hydrogenated silicon (Si:H), copper indium-gallium diselenide (CIGS), and cadmium telluride (CdTe). The component layer materials, including silver and both intrinsic and doped zinc oxide, are fabricated on crystalline silicon and glass substrates using magnetron sputtering techniques. These thin films are measured in-situ and in real time as well as ex-situ by spectroscopic ellipsometry in order to extract parameters related to the structural properties, such as bulk layer thickness and surface roughness layer thickness and their time evolution, the latter information specific to real time measurements. The index of refraction and extinction coefficient or complex dielectric function of a single unknown layer can also be obtained from the measurement versus photon energy. Applying analytical expressions for these optical properties versus photon energy, parameters that describe electronic transport, such as electrical resistivity and electron scattering time, can be extracted. The SE technique is also performed as the sample is heated in order to derive the effects of annealing on the optical properties and derived electrical transport parameters, as well as the intrinsic temperature dependence of these properties and parameters. One of the major achievements of this dissertation research is the characterization of the thickness and optical properties of the interface layer formed between the silver and zinc oxide layers in a back-reflector structure used in thin film photovoltaics. An understanding of the impact of these thin film material properties on solar cell device performance has been complemented by applying reflectance and transmittance spectroscopy as well as simulations of cell performance.

Developing a Mobile Social Media Framework for Creative Pedagogies

ERIC Educational Resources Information Center

Cochrane, Thomas; Antonczak, Laurent; Guinibert, Matthew; Mulrennan, Danni

2014-01-01

This paper explores an overview of an evolving framework to enable creative pedagogies as applied to three different higher education contexts. Based upon our experiences, we propose a critical framework for supporting and implementing mobile social media for pedagogical change within higher education. Our framework maps the SAMR educational…

Building an automated SOAP classifier for emergency department reports.

PubMed

Mowery, Danielle; Wiebe, Janyce; Visweswaran, Shyam; Harkema, Henk; Chapman, Wendy W

2012-02-01

Information extraction applications that extract structured event and entity information from unstructured text can leverage knowledge of clinical report structure to improve performance. The Subjective, Objective, Assessment, Plan (SOAP) framework, used to structure progress notes to facilitate problem-specific, clinical decision making by physicians, is one example of a well-known, canonical structure in the medical domain. Although its applicability to structuring data is understood, its contribution to information extraction tasks has not yet been determined. The first step to evaluating the SOAP framework's usefulness for clinical information extraction is to apply the model to clinical narratives and develop an automated SOAP classifier that classifies sentences from clinical reports. In this quantitative study, we applied the SOAP framework to sentences from emergency department reports, and trained and evaluated SOAP classifiers built with various linguistic features. We found the SOAP framework can be applied manually to emergency department reports with high agreement (Cohen's kappa coefficients over 0.70). Using a variety of features, we found classifiers for each SOAP class can be created with moderate to outstanding performance with F(1) scores of 93.9 (subjective), 94.5 (objective), 75.7 (assessment), and 77.0 (plan). We look forward to expanding the framework and applying the SOAP classification to clinical information extraction tasks. Copyright © 2011. Published by Elsevier Inc.

A two-step framework for the registration of HE stained and FTIR images

NASA Astrophysics Data System (ADS)

Peñaranda, Francisco; Naranjo, Valery; Verdú, Rafaél.; Lloyd, Gavin R.; Nallala, Jayakrupakar; Stone, Nick

2016-03-01

FTIR spectroscopy is an emerging technology with high potential for cancer diagnosis but with particular physical phenomena that require special processing. Little work has been done in the field with the aim of registering hyperspectral Fourier-Transform Infrared (FTIR) spectroscopic images and Hematoxilin and Eosin (HE) stained histological images of contiguous slices of tissue. This registration is necessary to transfer the location of relevant structures that the pathologist may identify in the gold standard HE images. A two-step registration framework is presented where a representative gray image extracted from the FTIR hypercube is used as an input. This representative image, which must have a spatial contrast as similar as possible to a gray image obtained from the HE image, is calculated through the spectrum variation in the fingerprint region. In the first step of the registration algorithm a similarity transformation is estimated from interest points, which are automatically detected by the popular SURF algorithm. In the second stage, a variational registration framework defined in the frequency domain compensates for local anatomical variations between both images. After a proper tuning of some parameters the proposed registration framework works in an automated way. The method was tested on 7 samples of colon tissue in different stages of cancer. Very promising qualitative and quantitative results were obtained (a mean correlation ratio of 92.16% with a standard deviation of 3.10%).

ENTEL: A Case Study on Knowledge Networks and the Impact of Web 2.0 Technologies

ERIC Educational Resources Information Center

Griffiths, Paul; Arenas, Teresita

2014-01-01

This study re-visits an organisation that defined its knowledge-management strategy in 2008-9 applying an established strategy-intellectual capital alignment framework. It addresses questions "How has knowledge management evolved at ENTEL, and what lessons can be learnt? Does the strategy-knowledge management alignment framework applied at…

Understanding Immigrant College Students: Applying a Developmental Ecology Framework to the Practice of Academic Advising

ERIC Educational Resources Information Center

Stebleton, Michael J.

2011-01-01

Immigrant college student populations continue to grow, but the complexity of their unique needs and issues remain relatively unknown. To gain a better understanding of the multiple contextual factors impacting immigrant students from a systems-based approach, I applied Bronfenbrenner's (1977) human ecology framework to the study. Students…

Adverse outcome pathways linked to population models as an applied framework for investigating effects of chemical stressors

EPA Science Inventory

In addressing Beneficial Use Impairments (BUIs) at a Great Lakes Area of Concern (AOC), recovery from loss of fish and wildlife populations exposed to stressors is targeted for use in decision making. We describe a framework that can be applied in conjunction with field monitori...

Income Contingent Loans: Conceptual and Applied Framework for the Small College.

ERIC Educational Resources Information Center

Lamson, George; And Others

This document presents a conceptual model and applied framework for the small college to implement income contingent loans. Results of a Pay-As-You-Earn (PAYE) questionnaire indicate the utilization potential and attractiveness of the model. Further discussion concerns some prospects, the break-even tax rate, liquidity, the accumulation of debt…

Defining an integrative approach for health promotion and disease prevention: A population health equity framework

PubMed Central

Trinh-Shevrin, Chau; Nadkarni, Smiti; Park, Rebecca; Islam, Nadia; Kwon, Simona C.

2015-01-01

Background Eliminating health disparities in racial ethnic minority and underserved populations requires a paradigm shift from disease-focused biomedical approaches to a health equity framework that aims to achieve optimal health for all by targeting social and structural determinants of health. Methods We describe the concepts and parallel approaches that underpin an integrative population health equity framework. Using a case study approach we present the experience of the NYU Center for the Study of Asian American Health (CSAAH) in applying the framework to guide its work. Results This framework is central to CSAAH’s efforts moving towards a population health equity vision for Asian Americans. Discussion Advancing the health of underserved populations requires community engagement and an understanding of the multilevel contextual factors that influence health. Applying an integrative framework has allowed us to advance health equity for Asian American communities and may serve as a useful framework for other underserved populations. PMID:25981095

A framework to apply ICT for bequeathing the cultural heritage to next generation

NASA Astrophysics Data System (ADS)

Syah, R.; E Nuradi, T.; Nasution, M. K. M.

2017-01-01

Of course, preservation of cultural heritage is a task given by UNISCO charter, but bequeath the cultural heritage to the next generation is most important. The cultural heritage contains the lost intelligence, displaced by modernization and globalization, but ICT can be a way out although ICT has a negative effect. Based on the component we apply ICT, we derive a framework for applying ICT as core and next generation as consideration scope.

The Gaia scientific exploitation networks

NASA Astrophysics Data System (ADS)

Figueras, F.; Jordi, C.

2015-05-01

On July 2014 the Gaia satellite, placed at L2 since January 2014, finished their commissioning phase and started collecting high accurate scientific data. New and more realistic estimations of the astrometric, photometric and spectroscopic accuracy expected after five years mission operation (2014-2019) have been recently published in the Gaia Science Performance Web page. Here we present the coordination efforts and the activities being conducted through the two GREAT (Gaia Research for European Astronomy Training) European Networks, the GREAT-ESF, a programme supported by the European Science Foundation (2010-2015), and the GREAT-ITN network, from the European Union's Seventh Framework Programme (2011-2015). The main research theme of these networks is to unravel the origin and history of our home galaxy. Emphasis is placed on the research projects being conducted by the Spanish Researchers through these networks, well coordinated by the Red Española de Explotación Científica de Gaia (REG network, with more than 140 participants). Members of the REG play an important role on the collection of complementary spectroscopic data from ground based telescopes, on the development of new tools for an optimal scientific exploitation of Gaia data and on the preparation task to create the Gaia archive.

Electronic structure of HxVO2 probed with in-situ spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Kim, So Yeun; Sandilands, Luke J.; Kang, Taedong; Son, Jaeseok; Sohn, C. H.; Yoon, Hyojin; Son, Junwoo; Moon, S. J.; Noh, T. W.

Vanadium dioxide (VO2) undergoes a metal-to-insulator transition (MIT) near 340K. Despite extensive studies on this material, the role of electron-electron correlation and electron-lattice interactions in driving this MIT is still under debate. Recently, it was demonstrated that hydrogen can be reversibly absorbed into VO2 thin film without destroying the lattice framework. This H-doping allows systematic control of the electron density and lattice structure which in turn leads to a insulator (VO2) - metal (HxVO2) - insulator (HVO2) phase modulation. To better understand the phase modulation of HxVO2, we used in-situ spectroscopic ellipsometry to monitor the electronic structure during the hydrogenization process, i.e. we measured the optical conductivity of HxVO2 while varying x. Starting in the high temperature rutile metallic phase of VO2, we observed a large change in the electronic structure upon annealing in H gas at 370K: the low energy conductivity is continuously suppressed, consistent with reported DC resistivity data, while the conductivity peaks at high energy show strong changes in energy and spectral weight. The implications of our results for the MIT in HxVO2 will be discussed.

ID16B: a hard X-ray nanoprobe beamline at the ESRF for nano-analysis

PubMed Central

Martínez-Criado, Gema; Villanova, Julie; Tucoulou, Rémi; Salomon, Damien; Suuronen, Jussi-Petteri; Labouré, Sylvain; Guilloud, Cyril; Valls, Valentin; Barrett, Raymond; Gagliardini, Eric; Dabin, Yves; Baker, Robert; Bohic, Sylvain; Cohen, Cédric; Morse, John

2016-01-01

Within the framework of the ESRF Phase I Upgrade Programme, a new state-of-the-art synchrotron beamline ID16B has been recently developed for hard X-ray nano-analysis. The construction of ID16B was driven by research areas with major scientific and societal impact such as nanotechnology, earth and environmental sciences, and bio-medical research. Based on a canted undulator source, this long beamline provides hard X-ray nanobeams optimized mainly for spectroscopic applications, including the combination of X-ray fluorescence, X-ray diffraction, X-ray excited optical luminescence, X-ray absorption spectroscopy and 2D/3D X-ray imaging techniques. Its end-station re-uses part of the apparatus of the earlier ID22 beamline, while improving and enlarging the spectroscopic capabilities: for example, the experimental arrangement offers improved lateral spatial resolution (∼50 nm), a larger and more flexible capability for in situ experiments, and monochromatic nanobeams tunable over a wider energy range which now includes the hard X-ray regime (5–70 keV). This paper describes the characteristics of this new facility, short-term technical developments and the first scientific results. PMID:26698084

Spectroscopic Manifestation of Vibrationally-Mediated Structure Change in the Isolated Formate Monohydrate

NASA Astrophysics Data System (ADS)

Denton, Joanna K.; Wolke, Conrad T.; Gorlova, Olga; Gerardi, Helen; McCoy, Anne B.; Johnson, Mark

2016-06-01

The breadth of the OH stretching manifold observed in the IR for bulk water is commonly attributed to the thermal population of excited states and the presence of many configurations within the water network. Here, I use carboxylate species as a rigid framework to isolate a single water molecule in the gas phase and cold ion vibrational pre-dissociation spectroscopy to explore excited state contributions to bandwidth. The spectrum of the carboxylate monohydrate exhibits a signature series of peaks in the OH stretching region of this system, providing an archetypal model to study vibrationally adiabatic mode separation. Previous analysis of this behavior accounts for the extensive progression in a Franck-Condon formalism involving displaced vibrationally adiabatic potentials. In this talk I will challenge this prediction by using isotopic substation to systematically change the level structure within these potentials. This picture quantitatively accounts for the diffuse spectrum of this complex at elevated temperature providing a convenient spectroscopic reporter for the temperature of ions in a trap. E. M. Myshakin, K. D. Jordan, E. L. Sibert III, M. A. Johnson J. Chem. Phys. 119, 10138 (2003) W.H. Robertson, et al. J. Phys Chem. 107, 6527 (2003)

Physics and evolution of obscured X-ray sources: a multiwavelength approach

NASA Astrophysics Data System (ADS)

Brusa, Marcella

2004-06-01

Observations at high energies yield important information on the structure and nature of AGN; when coupled with deep optical and near-infrared (photometric and spectroscopic) follow-up, they provide constraints on the mass of the growing black holes and, therefore, are essential to better understand the nature of the various components of the X-ray background light and can be used as test for the accretion paradigm. Conversely, optical and near-infrared surveys of galaxies are crucial to discriminate between different cosmological scenarios (e.g. hierarchical or monolithic growth of the structures) and, thus, to recover the galaxy evolution path. In this framework, in the first part of the thesis, I will discuss the main results from an extensive program of multiwavelength observations of hard X-ray selected sources serendipitously discovered in XMM-Newton fields over ~1 deg^2 (the HELLAS2XMM survey). With a complementary approach to that of hard X-ray surveys, in order to investigate the link between nuclear activity and the galaxy formation, in the second part of the thesis I will present XMM-Newton and Chandra observations of photometric and spectroscopically selected Extremely Red Objects (EROs).

The LAMOST Complete Spectroscopic Survey of Pointing Area (LaCoSSPAr) in the Southern Galactic Cap. I. The Spectroscopic Redshift Catalog

NASA Astrophysics Data System (ADS)

Yang, Ming; Wu, Hong; Yang, Fan; Lam, Man I.; Cao, Tian-Wen; Wu, Chao-Jian; Zhao, Pin-Song; Zhang, Tian-Meng; Zhou, Zhi-Min; Wu, Xue-Bing; Zhang, Yan-Xia; Shao, Zheng-Yi; Jing, Yi-Peng; Shen, Shi-Yin; Zhu, Yi-Nan; Du, Wei; Lei, Feng-Jie; He, Min; Jin, Jun-Jie; Shi, Jian-Rong; Zhang, Wei; Wang, Jian-Ling; Wu, Yu-Zhong; Zhang, Hao-Tong; Luo, A.-Li; Yuan, Hai-Long; Bai, Zhong-Rui; Kong, Xu; Gu, Qiu-Sheng; Zhou, Xu; Ma, Jun; Hu, Zou; Nie, Jun-Dan; Wang, Jia-Li; Zhang, Yong; Hou, Yong-Hui; Zhao, Yong-Heng

2018-01-01

We present a spectroscopic redshift catalog from the LAMOST Complete Spectroscopic Survey of Pointing Area (LaCoSSPAr) in the Southern Galactic Cap (SGC), which is designed to observe all sources (Galactic and extragalactic) by using repeating observations with a limiting magnitude of r=18.1 {mag} in two 20 {\\deg }2 fields. The project is mainly focusing on the completeness of LAMOST ExtraGAlactic Surveys (LEGAS) in the SGC, the deficiencies of source selection methods, and the basic performance parameters of the LAMOST telescope. In both fields, more than 95% of galaxies have been observed. A post-processing has been applied to the LAMOST 1D spectrum to remove the majority of remaining sky background residuals. More than 10,000 spectra have been visually inspected to measure the redshift by using combinations of different emission/absorption features with an uncertainty of {σ }z/(1+z)< 0.001. In total, 1528 redshifts (623 absorption and 905 emission line galaxies) in Field A and 1570 redshifts (569 absorption and 1001 emission line galaxies) in Field B have been measured. The results show that it is possible to derive redshift from low S/N galaxies with our post-processing and visual inspection. Our analysis also indicates that up to one-fourth of the input targets for a typical extragalactic spectroscopic survey might be unreliable. The multi-wavelength data analysis shows that the majority of mid-infrared-detected absorption (91.3%) and emission line galaxies (93.3%) can be well separated by an empirical criterion of W2-W3=2.4. Meanwhile, a fainter sequence paralleled to the main population of galaxies has been witnessed both in M r /W2-W3 and M */W2-W3 diagrams, which could be the population of luminous dwarf galaxies but contaminated by the edge-on/highly inclined galaxies (∼ 30 % ).

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

NASA Astrophysics Data System (ADS)

Thompson, Michael C.; Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.; Weber, J. Mathias

2015-06-01

We report infrared spectra of nitromethane anion, CH3NO2-, in the region 700-2150 cm-1, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions.

PubMed

Thompson, Michael C; Baraban, Joshua H; Matthews, Devin A; Stanton, John F; Weber, J Mathias

2015-06-21

We report infrared spectra of nitromethane anion, CH3NO2 (-), in the region 700-2150 cm(-1), obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Chemoselective single-site Earth-abundant metal catalysts at metal–organic framework nodes

PubMed Central

Manna, Kuntal; Ji, Pengfei; Lin, Zekai; Greene, Francis X.; Urban, Ania; Thacker, Nathan C.; Lin, Wenbin

2016-01-01

Earth-abundant metal catalysts are critically needed for sustainable chemical synthesis. Here we report a simple, cheap and effective strategy of producing novel earth-abundant metal catalysts at metal–organic framework (MOF) nodes for broad-scope organic transformations. The straightforward metalation of MOF secondary building units (SBUs) with cobalt and iron salts affords highly active and reusable single-site solid catalysts for a range of organic reactions, including chemoselective borylation, silylation and amination of benzylic C–H bonds, as well as hydrogenation and hydroboration of alkenes and ketones. Our structural, spectroscopic and kinetic studies suggest that chemoselective organic transformations occur on site-isolated, electron-deficient and coordinatively unsaturated metal centres at the SBUs via σ-bond metathesis pathways and as a result of the steric environment around the catalytic site. MOFs thus provide a novel platform for the development of highly active and affordable base metal catalysts for the sustainable synthesis of fine chemicals. PMID:27574182

Chemoselective single-site Earth-abundant metal catalysts at metal–organic framework nodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manna, Kuntal; Ji, Pengfei; Lin, Zekai

2016-08-30

Earth-abundant metal catalysts are critically needed for sustainable chemical synthesis. Here we report a simple, cheap and effective strategy of producing novel earth-abundant metal catalysts at metal–organic framework (MOF) nodes for broad-scope organic transformations. The straightforward metalation of MOF secondary building units (SBUs) with cobalt and iron salts affords highly active and reusable single-site solid catalysts for a range of organic reactions, including chemoselective borylation, silylation and amination of benzylic C–H bonds, as well as hydrogenation and hydroboration of alkenes and ketones. Our structural, spectroscopic and kinetic studies suggest that chemoselective organic transformations occur on site-isolated, electron-deficient and coordinatively unsaturatedmore » metal centres at the SBUs via σ-bond metathesis pathways and as a result of the steric environment around the catalytic site. MOFs thus provide a novel platform for the development of highly active and affordable base metal catalysts for the sustainable synthesis of fine chemicals.« less

ODIN-object-oriented development interface for NMR.

PubMed

Jochimsen, Thies H; von Mengershausen, Michael

2004-09-01

A cross-platform development environment for nuclear magnetic resonance (NMR) experiments is presented. It allows rapid prototyping of new pulse sequences and provides a common programming interface for different system types. With this object-oriented interface implemented in C++, the programmer is capable of writing applications to control an experiment that can be executed on different measurement devices, even from different manufacturers, without the need to modify the source code. Due to the clear design of the software, new pulse sequences can be created, tested, and executed within a short time. To post-process the acquired data, an interface to well-known numerical libraries is part of the framework. This allows a transparent integration of the data processing instructions into the measurement module. The software focuses mainly on NMR imaging, but can also be used with limitations for spectroscopic experiments. To demonstrate the capabilities of the framework, results of the same experiment, carried out on two NMR imaging systems from different manufacturers are shown and compared with the results of a simulation.

Supported Single-Site Ti(IV) on a Metal–Organic Framework for the Hydroboration of Carbonyl Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Zhiyuan; Liu, Dong; Camacho-Bunquin, Jeffrey

ABSTRACT: A stable and structurally well-defined titanium alkoxide catalyst supported on a metal-organic-framework (MOF) of UiO-67 topology (ANL1-Ti(OiPr)2) was synthesized and fully characterized by a variety of analytical and spectroscopic techniques, including BET, TGA, PXRD, XAS, DRIFT, SEM, and DFT computations. The Ti-functionalized MOF was demonstrated active for the catalytic hydroboration of a wide range of aldehydes and ketones with HBpin as the boron source. Compared to traditional homogeneous and supported hydroboration catalysts, ANL1-Ti(OiPr)2 is completely recyclable and reusable, making it a promising hydroboration catalyst alternative for green and sustainable chemical synthesis. DFT calculations suggest that the catalytic hydroboration proceedsmore » via a (1) hydride transfer between the active Ti-hydride species and a carbonyl moiety (rate determining step), and (2) alkoxide transfer (intramolecular σ-bond metathesis) to generate the boronate ester product.« less

3D FT-IR imaging spectroscopy of phase-separation in a poly(3-hydroxybutyrate)/poly(L-lactic acid) blend

Treesearch

Miriam Unger; Julia Sedlmair; Heinz W. Siesler; Carol Hirschmugl; Barbara Illman

2014-01-01

In the present study, 3D FT-IR spectroscopic imaging measurements were applied to study the phase separation of a poly(3-hydroxybutyrate) (PHB)/poly(L-lactic acid) (PLA) (50:50 wt.%) polymer blend film. While in 2D projection imaging the z-dependent information is overlapped, thereby complicating the analysis, FT-IR spectro-micro-tomography,...

Optical constants of concentrated aqueous ammonium sulfate.

NASA Technical Reports Server (NTRS)

Remsberg, E. E.

1973-01-01

Using experimental data obtained from applying spectroscopy to a 39-wt-% aqueous ammonium sulfate solution, it is shown that, even though specific aerosol optical constants appear quite accurate, spectral variations may exist as functions of material composition or concentration or both. Prudent users of optical constant data must then include liberal data error estimates when performing calculations or in interpreting spectroscopic surveys of collected aerosol material.

Pulsed electrical discharge in gas bubbles in water

NASA Astrophysics Data System (ADS)

Gershman, Sophia

A phenomenological picture of pulsed electrical discharge in gas bubbles in water is produced by combining electrical, spectroscopic, and imaging methods. The discharge is generated by applying one microsecond long 5 to 20 kilovolt pulses between the needle and disk electrodes submerged in water. A gas bubble is generated at the tip of the needle electrode. The study includes detailed experimental investigation of the discharge in argon bubbles and a brief look at the discharge in oxygen bubbles. Imaging, electrical characteristics, and time-resolved optical emission data point to a fast streamer propagation mechanism and formation of a plasma channel in the bubble. Spectroscopic methods based on line intensity ratios and Boltzmann plots of line intensities of argon, atomic hydrogen, and argon ions and the examination of molecular emission bands from molecular nitrogen and hydroxyl radicals provide evidence of both fast beam-like electrons and slow thermalized ones with temperatures of 0.6 -- 0.8 electron-volts. The collisional nature of plasma at atmospheric pressure affects the decay rates of optical emission. Spectroscopic study of rotational-vibrational bands of hydroxyl radical and molecular nitrogen gives vibrational and rotational excitation temperatures of the discharge of about 0.9 and 0.1 electron-volt, respectively. Imaging and electrical evidence show that discharge charge is deposited on the bubble wall and water serves as a dielectric barrier for the field strength and time scales of this experiment. Comparing the electrical and imaging information for consecutive pulses applied at a frequency of 1 Hz indicates that each discharge proceeds as an entirely new process with no memory of the previous discharge aside from long-lived chemical species, such as ozone and oxygen. Intermediate values for the discharge gap and pulse duration, low repetition rate, and unidirectional character of the applied voltage pulses make the discharge process here unique compared to the traditional corona or dielectric barrier discharges. These conditions make the experimental evidence presented in this work valuable for the advancement of modeling and the theoretical understanding of the discharge in bubbles in water.

Applying a Comprehensive Contextual Climate Change Vulnerability Framework to New Zealand's Tourism Industry.

PubMed

Hopkins, Debbie

2015-03-01

Conceptualisations of 'vulnerability' vary amongst scholarly communities, contributing to a wide variety of applications. Research investigating vulnerability to climate change has often excluded non-climatic changes which may contribute to degrees of vulnerability perceived or experienced. This paper introduces a comprehensive contextual vulnerability framework which incorporates physical, social, economic and political factors which could amplify or reduce vulnerability. The framework is applied to New Zealand's tourism industry to explore its value in interpreting a complex, human-natural environment system with multiple competing vulnerabilities. The comprehensive contextual framework can inform government policy and industry decision making, integrating understandings of climate change within the broader context of internal and external social, physical, economic, and institutional stressors.

An Approach for Autonomy: A Collaborative Communication Framework for Multi-Agent Systems

NASA Technical Reports Server (NTRS)

Dufrene, Warren Russell, Jr.

2005-01-01

Research done during the last three years has studied the emersion properties of Complex Adaptive Systems (CAS). The deployment of Artificial Intelligence (AI) techniques applied to remote Unmanned Aerial Vehicles has led the author to investigate applications of CAS within the field of Autonomous Multi-Agent Systems. The core objective of current research efforts is focused on the simplicity of Intelligent Agents (IA) and the modeling of these agents within complex systems. This research effort looks at the communication, interaction, and adaptability of multi-agents as applied to complex systems control. The embodiment concept applied to robotics has application possibilities within multi-agent frameworks. A new framework for agent awareness within a virtual 3D world concept is possible where the vehicle is composed of collaborative agents. This approach has many possibilities for applications to complex systems. This paper describes the development of an approach to apply this virtual framework to the NASA Goddard Space Flight Center (GSFC) tetrahedron structure developed under the Autonomous Nano Technology Swarm (ANTS) program and the Super Miniaturized Addressable Reconfigurable Technology (SMART) architecture program. These projects represent an innovative set of novel concepts deploying adaptable, self-organizing structures composed of many tetrahedrons. This technology is pushing current applied Agents Concepts to new levels of requirements and adaptability.

Real-time Raman spectroscopy for in vivo, online gastric cancer diagnosis during clinical endoscopic examination.

PubMed

Duraipandian, Shiyamala; Sylvest Bergholt, Mads; Zheng, Wei; Yu Ho, Khek; Teh, Ming; Guan Yeoh, Khay; Bok Yan So, Jimmy; Shabbir, Asim; Huang, Zhiwei

2012-08-01

Optical spectroscopic techniques including reflectance, fluorescence and Raman spectroscopy have shown promising potential for in vivo precancer and cancer diagnostics in a variety of organs. However, data-analysis has mostly been limited to post-processing and off-line algorithm development. In this work, we develop a fully automated on-line Raman spectral diagnostics framework integrated with a multimodal image-guided Raman technique for real-time in vivo cancer detection at endoscopy. A total of 2748 in vivo gastric tissue spectra (2465 normal and 283 cancer) were acquired from 305 patients recruited to construct a spectral database for diagnostic algorithms development. The novel diagnostic scheme developed implements on-line preprocessing, outlier detection based on principal component analysis statistics (i.e., Hotelling's T2 and Q-residuals) for tissue Raman spectra verification as well as for organ specific probabilistic diagnostics using different diagnostic algorithms. Free-running optical diagnosis and processing time of < 0.5 s can be achieved, which is critical to realizing real-time in vivo tissue diagnostics during clinical endoscopic examination. The optimized partial least squares-discriminant analysis (PLS-DA) models based on the randomly resampled training database (80% for learning and 20% for testing) provide the diagnostic accuracy of 85.6% [95% confidence interval (CI): 82.9% to 88.2%] [sensitivity of 80.5% (95% CI: 71.4% to 89.6%) and specificity of 86.2% (95% CI: 83.6% to 88.7%)] for the detection of gastric cancer. The PLS-DA algorithms are further applied prospectively on 10 gastric patients at gastroscopy, achieving the predictive accuracy of 80.0% (60/75) [sensitivity of 90.0% (27/30) and specificity of 73.3% (33/45)] for in vivo diagnosis of gastric cancer. The receiver operating characteristics curves further confirmed the efficacy of Raman endoscopy together with PLS-DA algorithms for in vivo prospective diagnosis of gastric cancer. This work successfully moves biomedical Raman spectroscopic technique into real-time, on-line clinical cancer diagnosis, especially in routine endoscopic diagnostic applications.

Real-time Raman spectroscopy for in vivo, online gastric cancer diagnosis during clinical endoscopic examination

NASA Astrophysics Data System (ADS)

Duraipandian, Shiyamala; Sylvest Bergholt, Mads; Zheng, Wei; Yu Ho, Khek; Teh, Ming; Guan Yeoh, Khay; Bok Yan So, Jimmy; Shabbir, Asim; Huang, Zhiwei

2012-08-01

Optical spectroscopic techniques including reflectance, fluorescence and Raman spectroscopy have shown promising potential for in vivo precancer and cancer diagnostics in a variety of organs. However, data-analysis has mostly been limited to post-processing and off-line algorithm development. In this work, we develop a fully automated on-line Raman spectral diagnostics framework integrated with a multimodal image-guided Raman technique for real-time in vivo cancer detection at endoscopy. A total of 2748 in vivo gastric tissue spectra (2465 normal and 283 cancer) were acquired from 305 patients recruited to construct a spectral database for diagnostic algorithms development. The novel diagnostic scheme developed implements on-line preprocessing, outlier detection based on principal component analysis statistics (i.e., Hotelling's T2 and Q-residuals) for tissue Raman spectra verification as well as for organ specific probabilistic diagnostics using different diagnostic algorithms. Free-running optical diagnosis and processing time of < 0.5 s can be achieved, which is critical to realizing real-time in vivo tissue diagnostics during clinical endoscopic examination. The optimized partial least squares-discriminant analysis (PLS-DA) models based on the randomly resampled training database (80% for learning and 20% for testing) provide the diagnostic accuracy of 85.6% [95% confidence interval (CI): 82.9% to 88.2%] [sensitivity of 80.5% (95% CI: 71.4% to 89.6%) and specificity of 86.2% (95% CI: 83.6% to 88.7%)] for the detection of gastric cancer. The PLS-DA algorithms are further applied prospectively on 10 gastric patients at gastroscopy, achieving the predictive accuracy of 80.0% (60/75) [sensitivity of 90.0% (27/30) and specificity of 73.3% (33/45)] for in vivo diagnosis of gastric cancer. The receiver operating characteristics curves further confirmed the efficacy of Raman endoscopy together with PLS-DA algorithms for in vivo prospective diagnosis of gastric cancer. This work successfully moves biomedical Raman spectroscopic technique into real-time, on-line clinical cancer diagnosis, especially in routine endoscopic diagnostic applications.

The Promises and Challenges of Teaching from an Intersectional Perspective: Core Components and Applied Strategies

ERIC Educational Resources Information Center

Jones, Susan R.; Wijeyesinghe, Charmaine L.

2011-01-01

This chapter explores how the framework of intersectionality can be used by faculty in course development and classroom teaching. An overview of intersectionality, highlighting core assumptions and tenets of the framework, is presented first. These assumptions and tenets are then applied to classroom dynamics and the practice of teaching in…

Assessing Vital Signs: Applying Two Participatory Evaluation Frameworks to the Evaluation of a College of Nursing

ERIC Educational Resources Information Center

Connors, Susan C.; Magilvy, Joan K.

2011-01-01

Evaluation research has been in progress to clarify the concept of participatory evaluation and to assess its impact. Recently, two theoretical frameworks have been offered--Daigneault and Jacob's participatory evaluation measurement index and Champagne and Smits' model of practical participatory evaluation. In this case report, we apply these…

A Canadian framework for applying the precautionary principle to public health issues.

PubMed

Weir, Erica; Schabas, Richard; Wilson, Kumanan; Mackie, Chris

2010-01-01

The precautionary principle has influenced environmental and public health policy. It essentially states that complete evidence of a potential risk is not required before action is taken to mitigate the effects of the potential risk. The application of precaution to public health issues is not straightforward and could paradoxically cause harm to the public's health when applied inappropriately. To avoid this, we propose a framework for applying the precautionary principle to potential public health risks. The framework consists of ten guiding questions to help establish whether a proposed application of the precautionary principle on a public health matter is based on adequacy of the evidence of causation, severity of harm and acceptability of the precautionary measures.

Combined magnetic resonance, fluorescence, and histology imaging strategy in a human breast tumor xenograft model

PubMed Central

Jiang, Lu; Greenwood, Tiffany R.; Amstalden van Hove, Erika R.; Chughtai, Kamila; Raman, Venu; Winnard, Paul T.; Heeren, Ron; Artemov, Dmitri; Glunde, Kristine

2014-01-01

Applications of molecular imaging in cancer and other diseases frequently require combining in vivo imaging modalities, such as magnetic resonance and optical imaging, with ex vivo optical, fluorescence, histology, and immunohistochemical (IHC) imaging, to investigate and relate molecular and biological processes to imaging parameters within the same region of interest. We have developed a multimodal image reconstruction and fusion framework that accurately combines in vivo magnetic resonance imaging (MRI) and magnetic resonance spectroscopic imaging (MRSI), ex vivo brightfield and fluorescence microscopic imaging, and ex vivo histology imaging. Ex vivo brightfield microscopic imaging was used as an intermediate modality to facilitate the ultimate link between ex vivo histology and in vivo MRI/MRSI. Tissue sectioning necessary for optical and histology imaging required generation of a three-dimensional (3D) reconstruction module for 2D ex vivo optical and histology imaging data. We developed an external fiducial marker based 3D reconstruction method, which was able to fuse optical brightfield and fluorescence with histology imaging data. Registration of 3D tumor shape was pursued to combine in vivo MRI/MRSI and ex vivo optical brightfield and fluorescence imaging data. This registration strategy was applied to in vivo MRI/MRSI, ex vivo optical brightfield/fluorescence, as well as histology imaging data sets obtained from human breast tumor models. 3D human breast tumor data sets were successfully reconstructed and fused with this platform. PMID:22945331

A design automation framework for computational bioenergetics in biological networks.

PubMed

Angione, Claudio; Costanza, Jole; Carapezza, Giovanni; Lió, Pietro; Nicosia, Giuseppe

2013-10-01

The bioenergetic activity of mitochondria can be thoroughly investigated by using computational methods. In particular, in our work we focus on ATP and NADH, namely the metabolites representing the production of energy in the cell. We develop a computational framework to perform an exhaustive investigation at the level of species, reactions, genes and metabolic pathways. The framework integrates several methods implementing the state-of-the-art algorithms for many-objective optimization, sensitivity, and identifiability analysis applied to biological systems. We use this computational framework to analyze three case studies related to the human mitochondria and the algal metabolism of Chlamydomonas reinhardtii, formally described with algebraic differential equations or flux balance analysis. Integrating the results of our framework applied to interacting organelles would provide a general-purpose method for assessing the production of energy in a biological network.

Price responsiveness of demand for cigarettes: does rationality matter?

PubMed

Laporte, Audrey

2006-01-01

Meta-analysis is applied to aggregate-level studies that model the demand for cigarettes using static, myopic, or rational addiction frameworks in an attempt to synthesize key findings in the literature and to identify determinants of the variation in reported price elasticity estimates across studies. The results suggest that the rational addiction framework produces statistically similar estimates to the static framework but that studies that use the myopic framework tend to report more elastic price effects. Studies that applied panel data techniques or controlled for cross-border smuggling reported more elastic price elasticity estimates, whereas the use of instrumental variable techniques and time trends or time dummy variables produced less elastic estimates. The finding that myopic models produce different estimates than either of the other two model frameworks underscores that careful attention must be given to time series properties of the data.

Generation of chemical movies: FT-IR spectroscopic imaging of segmented flows.

PubMed

Chan, K L Andrew; Niu, X; deMello, A J; Kazarian, S G

2011-05-01

We have previously demonstrated that FT-IR spectroscopic imaging can be used as a powerful, label-free detection method for studying laminar flows. However, to date, the speed of image acquisition has been too slow for the efficient detection of moving droplets within segmented flow systems. In this paper, we demonstrate the extraction of fast FT-IR images with acquisition times of 50 ms. This approach allows efficient interrogation of segmented flow systems where aqueous droplets move at a speed of 2.5 mm/s. Consecutive FT-IR images separated by 120 ms intervals allow the generation of chemical movies at eight frames per second. The technique has been applied to the study of microfluidic systems containing moving droplets of water in oil and droplets of protein solution in oil. The presented work demonstrates the feasibility of the use of FT-IR imaging to study dynamic systems with subsecond temporal resolution.

Optical sensor for real-time weld defect detection

NASA Astrophysics Data System (ADS)

Ancona, Antonio; Maggipinto, Tommaso; Spagnolo, Vincenzo; Ferrara, Michele; Lugara, Pietro M.

2002-04-01

In this work we present an innovative optical sensor for on- line and non-intrusive welding process monitoring. It is based on the spectroscopic analysis of the optical VIS emission of the welding plasma plume generated in the laser- metal interaction zone. Plasma electron temperature has been measured for different chemical species composing the plume. Temperature signal evolution has been recorded and analyzed during several CO2-laser welding processes, under variable operating conditions. We have developed a suitable software able to real time detect a wide range of weld defects like crater formation, lack of fusion, excessive penetration, seam oxidation. The same spectroscopic approach has been applied for electric arc welding process monitoring. We assembled our optical sensor in a torch for manual Gas Tungsten Arc Welding procedures and tested the prototype in a manufacturing industry production line. Even in this case we found a clear correlation between the signal behavior and the welded joint quality.

Has your ancient stamp been regummed with synthetic glue? A FT-NIR and FT-Raman study.

PubMed

Simonetti, Remo; Oliveri, Paolo; Henry, Adrien; Duponchel, Ludovic; Lanteri, Silvia

2016-01-01

The potential of FT-NIR and FT-Raman spectroscopies to characterise the gum applied on the backside of ancient stamps was investigated for the first time. This represents a very critical issue for the collectors' market, since gum conditions heavily influence stamp quotations, and fraudulent application of synthetic gum onto damaged stamp backsides to increase their desirability is a well-documented practice. Spectral data were processed by exploratory pattern recognition tools. In particular, application of principal component analysis (PCA) revealed that both of the spectroscopic techniques provide information useful to characterise stamp gum. Examination of PCA loadings and their chemical interpretation confirmed the robustness of the outcomes. Fusion of FT-NIR and FT-Raman spectral data was performed, following both a low-level and a mid-level procedure. The results were critically compared with those obtained separately for the two spectroscopic techniques. Copyright © 2015 Elsevier B.V. All rights reserved.

An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

NASA Astrophysics Data System (ADS)

Souissi, Hanen; Jellali, Soulef; Maha, Chaieb; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

2017-10-01

Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 261,3Σ+, 181,3Π and 61,3Δ electronic states with their derived spectroscopic constants as well as vibrational levels spacing have been carried out and well explained. Our approach is founded on an Effective Core Potential (ECP) describing the valence electrons of the system. Using a large Gaussian basis set, the full valence Configuration Interaction can be applied easily on the two-effective valence electrons of the CsRb system. Furthermore, a detailed analysis of the electric dipolar properties has been made through the investigation of both permanent and transition dipole moments (PDM and TDM). It is significant that the ionic character connected with electron transfer that is linked to Cs+ Rb- state has been clearly illustrated in the adiabatic permanent dipole moment.

VizieR Online Data Catalog: Horizon MareNostrum cosmological run (Gay+, 2010)

NASA Astrophysics Data System (ADS)

Gay, C.; Pichon, C.; Le Borgne, D.; Teyssier, R.; Sousbie, T.; Devriendt, J.

2010-11-01

The correlation between the large-scale distribution of galaxies and their spectroscopic properties at z=1.5 is investigated using the Horizon MareNostrum cosmological run. We have extracted a large sample of 105 galaxies from this large hydrodynamical simulation featuring standard galaxy formation physics. Spectral synthesis is applied to these single stellar populations to generate spectra and colours for all galaxies. We use the skeleton as a tracer of the cosmic web and study how our galaxy catalogue depends on the distance to the skeleton. We show that galaxies closer to the skeleton tend to be redder but that the effect is mostly due to the proximity of large haloes at the nodes of the skeleton, rather than the filaments themselves. The virtual catalogues (spectroscopical properties of the MareNostrum galaxies at various redshifts) are available online at http://www.iap.fr/users/pichon/MareNostrum/catalogues. (7 data files).

Plasma-enhanced atomic layer deposition of titanium oxynitrides films: A comparative spectroscopic and electrical study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sowińska, Małgorzata, E-mail: malgorzata.sowinska@b-tu.de; Henkel, Karsten; Schmeißer, Dieter

2016-01-15

The process parameters' impact of the plasma-enhanced atomic layer deposition (PE-ALD) method on the oxygen to nitrogen (O/N) ratio in titanium oxynitride (TiO{sub x}N{sub y}) films was studied. Titanium(IV)isopropoxide in combination with NH{sub 3} plasma and tetrakis(dimethylamino)titanium by applying N{sub 2} plasma processes were investigated. Samples were characterized by the in situ spectroscopic ellipsometry, x-ray photoelectron spectroscopy, and electrical characterization (current–voltage: I-V and capacitance–voltage: C-V) methods. The O/N ratio in the TiO{sub x}N{sub y} films is found to be very sensitive for their electric properties such as conductivity, dielectric breakdown, and permittivity. Our results indicate that these PE-ALD film propertiesmore » can be tuned, via the O/N ratio, by the selection of the process parameters and precursor/coreactant combination.« less

2dFLenS and KiDS: determining source redshift distributions with cross-correlations

NASA Astrophysics Data System (ADS)

Johnson, Andrew; Blake, Chris; Amon, Alexandra; Erben, Thomas; Glazebrook, Karl; Harnois-Deraps, Joachim; Heymans, Catherine; Hildebrandt, Hendrik; Joudaki, Shahab; Klaes, Dominik; Kuijken, Konrad; Lidman, Chris; Marin, Felipe A.; McFarland, John; Morrison, Christopher B.; Parkinson, David; Poole, Gregory B.; Radovich, Mario; Wolf, Christian

2017-03-01

We develop a statistical estimator to infer the redshift probability distribution of a photometric sample of galaxies from its angular cross-correlation in redshift bins with an overlapping spectroscopic sample. This estimator is a minimum-variance weighted quadratic function of the data: a quadratic estimator. This extends and modifies the methodology presented by McQuinn & White. The derived source redshift distribution is degenerate with the source galaxy bias, which must be constrained via additional assumptions. We apply this estimator to constrain source galaxy redshift distributions in the Kilo-Degree imaging survey through cross-correlation with the spectroscopic 2-degree Field Lensing Survey, presenting results first as a binned step-wise distribution in the range z < 0.8, and then building a continuous distribution using a Gaussian process model. We demonstrate the robustness of our methodology using mock catalogues constructed from N-body simulations, and comparisons with other techniques for inferring the redshift distribution.

Variable angle spectroscopic ellipsometry - Application to GaAs-AlGaAs multilayer homogeneity characterization

NASA Technical Reports Server (NTRS)

Alterovitz, Samuel A.; Snyder, Paul G.; Merkel, Kenneth G.; Woollam, John A.; Radulescu, David C.

1988-01-01

Variable angle spectroscopic ellipsometry has been applied to a GaAs-AlGaAs multilayer structure to obtain a three-dimensional characterization, using repetitive measurements at several spots on the same sample. The reproducibility of the layer thickness measurements is of order 10 A, while the lateral dimension is limited by beam diameter, presently of order 1 mm. Thus, the three-dimensional result mainly gives the sample homogeneity. In the present case three spots were used to scan the homogeneity over 1 in of a wafer which had molecular-beam epitaxially grown layers. The thickness of the AlGaAs, GaAs, and oxide layers and the Al concentration varied by 1 percent or less from edge to edge. This result was confirmed by two methods of data analysis. No evidence of an interfacial layer was observed on top of the AlGaAs.

Spectroscopic methods for the study of energetic characteristics of the normal and photoproduct forms of 3-hydroxyflavones.

PubMed

Ushakou, Dzmitryi V; Tomin, Vladimir I

2018-06-07

We report spectroscopic properties of 3-hydroxyflavone (3-HF) and 4'-N,N-dimethylamino-3-hydroxyflavone (DMA3HF) in acetonitrile and ethyl acetate at different temperatures in the range from 10 °C to about 67 °C. These compounds are characterized by excited-state intramolecular proton transfer (ESIPT) which leads to occurrence of two forms of these molecules. For this reason their fluorescence spectra have two bands which correspond to emission of normal and photoproduct (tautomer) forms. The correlation between ratio of integrated intensity of these two bands and inverse absolute temperature (the Arrhenius plot) have been applied to estimate energetic properties, such as difference between energy levels of excited states as well ground states for normal and tautomer forms for each molecule. Copyright © 2018 Elsevier B.V. All rights reserved.

Spectroscopic study of the optical counterpart to the fast X-ray transient IGR J17544-2619 based on observations at the 1.5-m RTT-150 telescope

NASA Astrophysics Data System (ADS)

Bikmaev, I. F.; Nikolaeva, E. A.; Shimansky, V. V.; Galeev, A. I.; Zhuchkov, R. Ya.; Irtuganov, E. N.; Melnikov, S. S.; Sakhibullin, N. A.; Grebenev, S. A.; Sharipova, L. M.

2017-10-01

We present the results of our long-term photometric and spectroscopic observations at the Russian-Turkish RTT-150 telescope for the optical counterpart to one of the best-known sources, representatives of the class of fast X-ray transients, IGR J17544-2619. Based on our optical data, we have determined for the first time the orbital and physical parameters of the binary system by the methods of Doppler spectroscopy.We have calculated theoretical spectra of the optical counterpart by applying non- LTE corrections for selected lines and obtained the parameters of the stellar atmosphere ( T eff = 33 000 K, log g = 3.85, R = 9.5 R ⊙, and M = 23 M ⊙). The latter suggest that the optical star is not a supergiant as has been thought previously.

Evaluating the influence of particulate matter on spectroscopic measurements of a combusting flow

NASA Astrophysics Data System (ADS)

Herlan, Jonathan; Murray, Nathan

2017-11-01

An adiabatic table-top burner has been used to develop a method for estimating the temperature and concentration of OH in a measurement volume of a non-premixed, hydrogen-air flame. The estimation method uses a nonlinear curve-fitting routine to compare experimental absorption spectra with a model derived, using statistical mechanics, from the Beer-Lambert law. With the aim of applying this method to the analysis of rocket exhaust plumes, this study evaluates whether or not it provides faithful estimates of temperature and OH concentration when the combusting flow contains particulate matter-such as soot or tracers used for particle image velocimetry (PIV) measurements. The hydrogen line of the table-top burner will be seeded with alumina, Al2O3, particles and their influence on spectroscopic measurements elucidated. The authors wish to thank Mr. Bernard Jansen for his support and insight in laboratory activities.

Non-invasive detection of superimposed latent fingerprints and inter-ridge trace evidence by infrared spectroscopic imaging.

PubMed

Bhargava, Rohit; Perlman, Rebecca Schwartz; Fernandez, Daniel C; Levin, Ira W; Bartick, Edward G

2009-08-01

Current latent print and trace evidence collecting technologies are usually invasive and can be destructive to the original deposits. We describe a non-invasive vibrational spectroscopic approach that yields latent fingerprints that are overlaid on top of one another or that may contain trace evidence that needs to be distinguished from the print. Because of the variation in the chemical composition distribution within the fingerprint, we demonstrate that linear unmixing applied to the spectral content of the data can be used to provide images that reveal superimposed fingerprints. In addition, we demonstrate that the chemical composition of the trace evidence located in the region of the print can potentially be identified by its infrared spectrum. Thus, trace evidence found at a crime scene that previously could not be directly related to an individual, now has the potential to be directly related by its presence in the individual-identifying fingerprints.

Spectroscopic vector analysis for fast pattern quality monitoring

NASA Astrophysics Data System (ADS)

Sohn, Younghoon; Ryu, Sungyoon; Lee, Chihoon; Yang, Yusin

2018-03-01

In semiconductor industry, fast and effective measurement of pattern variation has been key challenge for assuring massproduct quality. Pattern measurement techniques such as conventional CD-SEMs or Optical CDs have been extensively used, but these techniques are increasingly limited in terms of measurement throughput and time spent in modeling. In this paper we propose time effective pattern monitoring method through the direct spectrum-based approach. In this technique, a wavelength band sensitive to a specific pattern change is selected from spectroscopic ellipsometry signal scattered by pattern to be measured, and the amplitude and phase variation in the wavelength band are analyzed as a measurement index of the pattern change. This pattern change measurement technique is applied to several process steps and verified its applicability. Due to its fast and simple analysis, the methods can be adapted to the massive process variation monitoring maximizing measurement throughput.

Teaching and Learning Numerical Analysis and Optimization: A Didactic Framework and Applications of Inquiry-Based Learning

ERIC Educational Resources Information Center

Lappas, Pantelis Z.; Kritikos, Manolis N.

2018-01-01

The main objective of this paper is to propose a didactic framework for teaching Applied Mathematics in higher education. After describing the structure of the framework, several applications of inquiry-based learning in teaching numerical analysis and optimization are provided to illustrate the potential of the proposed framework. The framework…

Real-time broadband terahertz spectroscopic imaging by using a high-sensitivity terahertz camera

NASA Astrophysics Data System (ADS)

Kanda, Natsuki; Konishi, Kuniaki; Nemoto, Natsuki; Midorikawa, Katsumi; Kuwata-Gonokami, Makoto

2017-02-01

Terahertz (THz) imaging has a strong potential for applications because many molecules have fingerprint spectra in this frequency region. Spectroscopic imaging in the THz region is a promising technique to fully exploit this characteristic. However, the performance of conventional techniques is restricted by the requirement of multidimensional scanning, which implies an image data acquisition time of several minutes. In this study, we propose and demonstrate a novel broadband THz spectroscopic imaging method that enables real-time image acquisition using a high-sensitivity THz camera. By exploiting the two-dimensionality of the detector, a broadband multi-channel spectrometer near 1 THz was constructed with a reflection type diffraction grating and a high-power THz source. To demonstrate the advantages of the developed technique, we performed molecule-specific imaging and high-speed acquisition of two-dimensional (2D) images. Two different sugar molecules (lactose and D-fructose) were identified with fingerprint spectra, and their distributions in one-dimensional space were obtained at a fast video rate (15 frames per second). Combined with the one-dimensional (1D) mechanical scanning of the sample, two-dimensional molecule-specific images can be obtained only in a few seconds. Our method can be applied in various important fields such as security and biomedicine.

Spectroscopic detection and analysis of atomic emissions during industrial pulsed laser-drilling of structural aerospace alloys

NASA Astrophysics Data System (ADS)

Bright, Robin Michael

The ability to adequately cool internal gas-turbine engine components in next-generation commercial and military aircraft is of extreme importance to the aerospace industry as the demand for high-efficiency engines continues to push operating temperatures higher. Pulsed laser-drilling is rapidly becoming the preferred method of creating cooling holes in high temperature components due a variety of manufacturing advantages of laser-drilling over conventional hole-drilling techniques. As cooling requirements become more demanding, the impact of drilling conditions on material removal behavior and subsequent effects on hole quality becomes critical. In this work, the development of emission spectroscopy as a method to probe the laser-drilling process is presented and subsequently applied to the study of material behavior of various structural aerospace materials during drilling. Specifically, emitted photons associated with energy level transitions within excited neutral atoms in material ejected during drilling were detected and analyzed. Systematic spectroscopic studies indicated that electron energy level populations and calculated electron temperatures within ejected material are dependent on both laser pulse energy and duration. Local thermal conditions detected by the developed method were related to the characteristics of ejected material during drilling and to final hole quality. Finally, methods of utilizing the observed relationships for spectroscopic process monitoring and control were demonstrated.

Ab initio study of the O4H(+) novel species: spectroscopic fingerprints to aid its observation.

PubMed

Xavier, F George D; Hernández-Lamoneda, Rámon

2015-06-28

A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H(+) species is presented. The equilibrium structures and relative energies of all multiplet states have been determined systematically by analyzing static and dynamical correlation effects. The two and three body dissociation processes have been studied and indicate the presence of conical intersections in various states including the ground state. Comparison with available thermochemical data is very good, supporting the applied methodology. The reaction, H3(+) + O4→ O4H(+) + H2, was found to be exothermic ΔH = -19.4 kcal mol(-1) and therefore, it is proposed that the product in the singlet state could be formed in the interstellar medium (ISM) via collision processes. To aid in its laboratory or radioastronomy detection in the interstellar medium we determined spectroscopic fingerprints. It is estimated for the most stable geometry of O4H(+) dipole allowed electronic transitions in the visible region at 429 nm and 666 nm, an intense band at 1745 cm(-1) in the infrared and signals at 40.6, 81.2 and 139.2 GHz in the microwave region at 10, 50 and 150 K respectively, relevant for detection in the ISM.

The Effect of Salts in Promoting Specific and Competitive Interactions between Zinc Finger Proteins and Metals

NASA Astrophysics Data System (ADS)

Li, Gongyu; Yuan, Siming; Zheng, Shihui; Chen, Yuting; Zheng, Zhen; Liu, Yangzhong; Huang, Guangming

2017-12-01

Specific protein-metal interactions (PMIs) fulfill essential functions in cells and organic bodies, and activation of these functions in vivo are mostly modulated by the complex environmental factors, including pH value, small biomolecules, and salts. Specifically, the role of salts in promoting specific PMIs and their competition among various metals has remained untapped mainly due to the difficulty to distinguish nonspecific PMIs from specific PMIs by classic spectroscopic techniques. Herein, we report Hofmeister salts differentially promote the specific PMIs by combining nanoelectrospray ionization mass spectrometry and spectroscopic techniques (fluorescence measurement and circular dichroism). Furthermore, to explore the influence of salts in competitive binding between metalloproteins and various metals, we designed a series of competitive experiments and applied to a well-defined model system, the competitive binding of zinc (II) and arsenic (III) to holo-promyelocytic leukemia protein (PML). These experiments not only provided new insights at the molecular scale as complementary to previous NMR and spectroscopic results, but also deduced the relative binding ability between zinc finger proteins and metals at the molecular scale, which avoids the mass spectrometric titration-based determination of binding constants that is frequently affected and often degraded by variable solution conditions including salt contents. [Figure not available: see fulltext.

Reduction and Reoxidation of Humic Acid: Influence on Spectroscopic Properties and Proton Binding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurer, F.; Christl, I; Kretzschmar, R

2010-01-01

Previous studies on proton and metal binding to humic substances have not considered a potential influence of reduction and oxidation of functional groups. Therefore, we investigated how proton binding of a purified soil humic acid was affected by reduction. Reduction of the humic acid was carried out using an electrochemical cell that allowed us to measure the amounts of electrons and protons involved in reduction reactions. We further applied spectroscopic methods (UV-vis, fluorescence, FT-IR, C-1s NEXAFS) to detect possible chemical changes in the humic acid induced by reduction and reoxidation. The effect of reduction on proton binding was determined withmore » acid-base titrations in the pH range 4-10 under controlled redox conditions. During reduction, 0.54 mol kg{sup -1} protons and 0.55 mol kg{sup -1} electrons were transferred to humic acid. NICA-Donnan modeling revealed an equivalent increase in proton-reactive sites (0.52 mol kg{sup -1}) in the alkaline pH-range. Our results indicate that reduction of humic acid increased the amount of proton-reactive sites by 15% compared to the untreated state. Spectroscopic differences between the untreated and reduced humic acid were minor, apart from a lower UV-vis absorption of the reduced humic acid between 400 and 700 nm.« less

Quartz crystal microbalance with coupled spectroscopic ellipsometry-study of temperature-responsive polymer brush systems

NASA Astrophysics Data System (ADS)

Adam, Stefan; Koenig, Meike; Rodenhausen, Keith Brian; Eichhorn, Klaus-Jochen; Oertel, Ulrich; Schubert, Mathias; Stamm, Manfred; Uhlmann, Petra

2017-11-01

Using a combined setup of quartz crystal microbalance with dissipation monitoring together with spectroscopic ellipsometry, the thermo-responsive behavior of two different brush systems (poly(N-isopropyl acrylamide) and poly(2-oxazoline)s) was investigated and compared to the behavior of the free polymer in solution. Poly(2-oxazoline)s with three different hydrophilicities were prepared by changing the content of a hydrophilic comonomer. While both polymer types exhibit a sharp, discontinuous thermal transition in solution, in the brush state the transition gets broader in the case of poly(N-isopropyl acrylamide) and is transformed into a continuous transition for poly(2-oxazoline)s. The position of the transition in solution is influenced by the degree of hydrophilicity of the poly(2-oxazoline). The difference in areal mass detected by quartz crystal microbalance and by spectroscopic ellipsometry, has been attributed to the chain segment density profile of the polymer brushes. Applying this density profile information, for poly(N-isopropyl acrylamide) two different swelling stages could be identified, while for poly(2-oxazoline) the transition between a parabolic and more step-wise profile is found continuous. The different swelling characteristics were attributed to the different miscibility behavior types, with the brush state acting similar to a crosslinked system.

Nonlinear CARS measurement of nitrogen vibrational and rotational temperatures behind hypervelocity strong shock wave

NASA Astrophysics Data System (ADS)

Osada, Takashi; Endo, Youichi; Kanazawa, Chikara; Ota, Masanori; Maeno, Kazuo

2009-02-01

The hypervelocity strong shock waves are generated, when the space vehicles reenter the atmosphere from space. Behind the shock wave radiative and non-equilibrium flow is generated in front of the surface of the space vehicle. Many studies have been reported to investigate the phenomena for the aerospace exploit and reentry. The research information and data on the high temperature flows have been available to the rational heatproof design of the space vehicles. Recent development of measurement techniques with laser systems and photo-electronics now enables us to investigate the hypervelocity phenomena with greatly advanced accuracy. In this research strong shock waves are generated in low-density gas to simulate the reentry range gas flow with a free-piston double-diaphragm shock tube, and CARS (Coherent Anti-stokes Raman Spectroscopy) measurement method is applied to the hypervelocity flows behind the shock waves, where spectral signals of high space/time resolution are acquired. The CARS system consists of YAG and dye lasers, a spectroscope, and a CCD camera system. We obtain the CARS signal spectrum data by this special time-resolving experiment, and the vibrational and rotational temperatures of N2 are determined by fitting between the experimental spectroscopic profile data and theoretically estimated spectroscopic data.

Photometric redshift analysis in the Dark Energy Survey Science Verification data

NASA Astrophysics Data System (ADS)

Sánchez, C.; Carrasco Kind, M.; Lin, H.; Miquel, R.; Abdalla, F. B.; Amara, A.; Banerji, M.; Bonnett, C.; Brunner, R.; Capozzi, D.; Carnero, A.; Castander, F. J.; da Costa, L. A. N.; Cunha, C.; Fausti, A.; Gerdes, D.; Greisel, N.; Gschwend, J.; Hartley, W.; Jouvel, S.; Lahav, O.; Lima, M.; Maia, M. A. G.; Martí, P.; Ogando, R. L. C.; Ostrovski, F.; Pellegrini, P.; Rau, M. M.; Sadeh, I.; Seitz, S.; Sevilla-Noarbe, I.; Sypniewski, A.; de Vicente, J.; Abbot, T.; Allam, S. S.; Atlee, D.; Bernstein, G.; Bernstein, J. P.; Buckley-Geer, E.; Burke, D.; Childress, M. J.; Davis, T.; DePoy, D. L.; Dey, A.; Desai, S.; Diehl, H. T.; Doel, P.; Estrada, J.; Evrard, A.; Fernández, E.; Finley, D.; Flaugher, B.; Frieman, J.; Gaztanaga, E.; Glazebrook, K.; Honscheid, K.; Kim, A.; Kuehn, K.; Kuropatkin, N.; Lidman, C.; Makler, M.; Marshall, J. L.; Nichol, R. C.; Roodman, A.; Sánchez, E.; Santiago, B. X.; Sako, M.; Scalzo, R.; Smith, R. C.; Swanson, M. E. C.; Tarle, G.; Thomas, D.; Tucker, D. L.; Uddin, S. A.; Valdés, F.; Walker, A.; Yuan, F.; Zuntz, J.

2014-12-01

We present results from a study of the photometric redshift performance of the Dark Energy Survey (DES), using the early data from a Science Verification period of observations in late 2012 and early 2013 that provided science-quality images for almost 200 sq. deg. at the nominal depth of the survey. We assess the photometric redshift (photo-z) performance using about 15 000 galaxies with spectroscopic redshifts available from other surveys. These galaxies are used, in different configurations, as a calibration sample, and photo-z's are obtained and studied using most of the existing photo-z codes. A weighting method in a multidimensional colour-magnitude space is applied to the spectroscopic sample in order to evaluate the photo-z performance with sets that mimic the full DES photometric sample, which is on average significantly deeper than the calibration sample due to the limited depth of spectroscopic surveys. Empirical photo-z methods using, for instance, artificial neural networks or random forests, yield the best performance in the tests, achieving core photo-z resolutions σ68 ˜ 0.08. Moreover, the results from most of the codes, including template-fitting methods, comfortably meet the DES requirements on photo-z performance, therefore, providing an excellent precedent for future DES data sets.

Photometric redshift analysis in the Dark Energy Survey Science Verification data

DOE PAGES

Sanchez, C.; Carrasco Kind, M.; Lin, H.; ...

2014-10-09

In this study, we present results from a study of the photometric redshift performance of the Dark Energy Survey (DES), using the early data from a Science Verification period of observations in late 2012 and early 2013 that provided science-quality images for almost 200 sq. deg. at the nominal depth of the survey. We assess the photometric redshift (photo-z) performance using about 15 000 galaxies with spectroscopic redshifts available from other surveys. These galaxies are used, in different configurations, as a calibration sample, and photo-z's are obtained and studied using most of the existing photo-z codes. A weighting method inmore » a multidimensional colour–magnitude space is applied to the spectroscopic sample in order to evaluate the photo-z performance with sets that mimic the full DES photometric sample, which is on average significantly deeper than the calibration sample due to the limited depth of spectroscopic surveys. In addition, empirical photo-z methods using, for instance, artificial neural networks or random forests, yield the best performance in the tests, achieving core photo-z resolutions σ68 ~ 0.08. Moreover, the results from most of the codes, including template-fitting methods, comfortably meet the DES requirements on photo-z performance, therefore, providing an excellent precedent for future DES data sets.« less

Unicam Activity Framework (UAF)

ERIC Educational Resources Information Center

Gagliardi, R.; Mauri, M.; Polzonetti, A.

2016-01-01

This presentation illustrates the framework of processing performance of the faculty of the University of Camerino. The evaluation criteria are explained and the technological structure that allows automatic performance assessment available online anywhere and anytime. The designed framework is usually applied to the performance evaluation of…

Wavelet neural networks: a practical guide.

PubMed

Alexandridis, Antonios K; Zapranis, Achilleas D

2013-06-01

Wavelet networks (WNs) are a new class of networks which have been used with great success in a wide range of applications. However a general accepted framework for applying WNs is missing from the literature. In this study, we present a complete statistical model identification framework in order to apply WNs in various applications. The following subjects were thoroughly examined: the structure of a WN, training methods, initialization algorithms, variable significance and variable selection algorithms, model selection methods and finally methods to construct confidence and prediction intervals. In addition the complexity of each algorithm is discussed. Our proposed framework was tested in two simulated cases, in one chaotic time series described by the Mackey-Glass equation and in three real datasets described by daily temperatures in Berlin, daily wind speeds in New York and breast cancer classification. Our results have shown that the proposed algorithms produce stable and robust results indicating that our proposed framework can be applied in various applications. Copyright © 2013 Elsevier Ltd. All rights reserved.

Validation of an ESL Writing Test in a Malaysian Secondary School Context

ERIC Educational Resources Information Center

Zainal, Azlin

2012-01-01

The present study was conducted with a twofold purpose. First, I aim to apply the socio-cognitive framework by Shaw and Weir (2007) in order to validate a summative writing test used in a Malaysian ESL secondary school context. Secondly, by applying the framework I also aim to illustrate practical ways in which teachers can gather validity…

A Framework for Engaging Navajo Women in Clean Energy Development through Applied Theatre

ERIC Educational Resources Information Center

Osnes, Beth; Manygoats, Adrian; Weitkamp, Lindsay

2015-01-01

Through applied theatre, Navajo women can participate in authoring a new story for how energy is mined, produced, developed, disseminated and used in the Navajo Nation. This article is an analysis of a creative process that was utilised with primarily Navajo women to create a Navajo Women's Energy Project (NWEP). The framework for this creative…

Studying Relational Spaces in Secondary School: Applying a Spatial Framework for the Study of Borderlands and Relational Work in School Improvement Processes

ERIC Educational Resources Information Center

Frelin, Anneli; Grannäs, Jan

2014-01-01

This article introduces a theoretical framework for studying school improvement processes such as making school environments safer. Using concepts from spatial theory, in which distinctions between mental, social and physical space are applied makes for a multidimensional analysis of processes of change. In a multilevel case study, these were…

Applying a Multiple Group Causal Indicator Modeling Framework to the Reading Comprehension Skills of Third, Seventh, and Tenth Grade Students

ERIC Educational Resources Information Center

Tighe, Elizabeth L.; Wagner, Richard K.; Schatschneider, Christopher

2015-01-01

This study demonstrates the utility of applying a causal indicator modeling framework to investigate important predictors of reading comprehension in third, seventh, and tenth grade students. The results indicated that a 4-factor multiple indicator multiple indicator cause (MIMIC) model of reading comprehension provided adequate fit at each grade…

Global Business Literacy in the Classroom: Developing and Applying an Assessment Framework

ERIC Educational Resources Information Center

Arevalo, Jorge A.; McCrea, Elizabeth; Yin, Jason Z.

2012-01-01

This study develops and applies a framework to evaluate undergraduate Global Business Literacy (GBL) learning outcomes, which is defined here as the ability to adapt and function in the global business context and to be knowledgeable about its core issues and trends. As a first step in a multi-stage research process, we used extant expatriate and…

Elder Abuse by Adult Children: An Applied Ecological Framework for Understanding Contextual Risk Factors and the Intergenerational Character of Quality of Life.

ERIC Educational Resources Information Center

Schiamberg, Lawrence B.; Gans, Daphna

2000-01-01

Using an applied ecological model, this study focuses on contextual risk factors of elder abuse. Five levels of environment were used to interpret existing research on risk factors. Configuration of risk factors provides a framework for understanding the intergenerational character of quality of life for older adults, developing recommendations…

A framework for assessing Health Economic Evaluation (HEE) quality appraisal instruments.

PubMed

Langer, Astrid

2012-08-16

Health economic evaluations support the health care decision-making process by providing information on costs and consequences of health interventions. The quality of such studies is assessed by health economic evaluation (HEE) quality appraisal instruments. At present, there is no instrument for measuring and improving the quality of such HEE quality appraisal instruments. Therefore, the objectives of this study are to establish a framework for assessing the quality of HEE quality appraisal instruments to support and improve their quality, and to apply this framework to those HEE quality appraisal instruments which have been subject to more scrutiny than others, in order to test the framework and to demonstrate the shortcomings of existing HEE quality appraisal instruments. To develop the quality assessment framework for HEE quality appraisal instruments, the experiences of using appraisal tools for clinical guidelines are used. Based on a deductive iterative process, clinical guideline appraisal instruments identified through literature search are reviewed, consolidated, and adapted to produce the final quality assessment framework for HEE quality appraisal instruments. The final quality assessment framework for HEE quality appraisal instruments consists of 36 items organized within 7 dimensions, each of which captures a specific domain of quality. Applying the quality assessment framework to four existing HEE quality appraisal instruments, it is found that these four quality appraisal instruments are of variable quality. The framework described in this study should be regarded as a starting point for appraising the quality of HEE quality appraisal instruments. This framework can be used by HEE quality appraisal instrument producers to support and improve the quality and acceptance of existing and future HEE quality appraisal instruments. By applying this framework, users of HEE quality appraisal instruments can become aware of methodological deficiencies inherent in existing HEE quality appraisal instruments. These shortcomings of existing HEE quality appraisal instruments are illustrated by the pilot test.

A framework for assessing Health Economic Evaluation (HEE) quality appraisal instruments

PubMed Central

2012-01-01

Background Health economic evaluations support the health care decision-making process by providing information on costs and consequences of health interventions. The quality of such studies is assessed by health economic evaluation (HEE) quality appraisal instruments. At present, there is no instrument for measuring and improving the quality of such HEE quality appraisal instruments. Therefore, the objectives of this study are to establish a framework for assessing the quality of HEE quality appraisal instruments to support and improve their quality, and to apply this framework to those HEE quality appraisal instruments which have been subject to more scrutiny than others, in order to test the framework and to demonstrate the shortcomings of existing HEE quality appraisal instruments. Methods To develop the quality assessment framework for HEE quality appraisal instruments, the experiences of using appraisal tools for clinical guidelines are used. Based on a deductive iterative process, clinical guideline appraisal instruments identified through literature search are reviewed, consolidated, and adapted to produce the final quality assessment framework for HEE quality appraisal instruments. Results The final quality assessment framework for HEE quality appraisal instruments consists of 36 items organized within 7 dimensions, each of which captures a specific domain of quality. Applying the quality assessment framework to four existing HEE quality appraisal instruments, it is found that these four quality appraisal instruments are of variable quality. Conclusions The framework described in this study should be regarded as a starting point for appraising the quality of HEE quality appraisal instruments. This framework can be used by HEE quality appraisal instrument producers to support and improve the quality and acceptance of existing and future HEE quality appraisal instruments. By applying this framework, users of HEE quality appraisal instruments can become aware of methodological deficiencies inherent in existing HEE quality appraisal instruments. These shortcomings of existing HEE quality appraisal instruments are illustrated by the pilot test. PMID:22894708

How to systematically assess serious games applied to health care.

PubMed

Graafland, Maurits; Dankbaar, Mary; Mert, Agali; Lagro, Joep; De Wit-Zuurendonk, Laura; Schuit, Stephanie; Schaafstal, Alma; Schijven, Marlies

2014-11-11

The usefulness and effectiveness of specific serious games in the medical domain is often unclear. This is caused by a lack of supporting evidence on validity of individual games, as well as a lack of publicly available information. Moreover, insufficient understanding of design principles among the individuals and institutions that develop or apply a medical serious game compromises their use. This article provides the first consensus-based framework for the assessment of specific medical serious games. The framework provides 62 items in 5 main themes, aimed at assessing a serious game's rationale, functionality, validity, and data safety. This will allow caregivers and educators to make balanced choices when applying a serious game for healthcare purposes. Furthermore, the framework provides game manufacturers with standards for the development of new, valid serious games.

Can Performance-Related Learning Outcomes Have Standards?

ERIC Educational Resources Information Center

Brockmann, Michaela; Clarke, Linda; Winch, Christopher

2008-01-01

Purpose: This paper aims to explain the distinction between educational standards and learning outcomes and to indicate the problems that potentially arise when a learning outcomes approach is applied to a qualification meta-framework like the European Qualification Framework, or indeed to national qualification frameworks.…

A Theoretically Consistent Framework for Modelling Lagrangian Particle Deposition in Plant Canopies

NASA Astrophysics Data System (ADS)

Bailey, Brian N.; Stoll, Rob; Pardyjak, Eric R.

2018-06-01

We present a theoretically consistent framework for modelling Lagrangian particle deposition in plant canopies. The primary focus is on describing the probability of particles encountering canopy elements (i.e., potential deposition), and provides a consistent means for including the effects of imperfect deposition through any appropriate sub-model for deposition efficiency. Some aspects of the framework draw upon an analogy to radiation propagation through a turbid medium with which to develop model theory. The present method is compared against one of the most commonly used heuristic Lagrangian frameworks, namely that originally developed by Legg and Powell (Agricultural Meteorology, 1979, Vol. 20, 47-67), which is shown to be theoretically inconsistent. A recommendation is made to discontinue the use of this heuristic approach in favour of the theoretically consistent framework developed herein, which is no more difficult to apply under equivalent assumptions. The proposed framework has the additional advantage that it can be applied to arbitrary canopy geometries given readily measurable parameters describing vegetation structure.

A framework of knowledge creation processes in participatory simulation of hospital work systems.

PubMed

Andersen, Simone Nyholm; Broberg, Ole

2017-04-01

Participatory simulation (PS) is a method to involve workers in simulating and designing their own future work system. Existing PS studies have focused on analysing the outcome, and minimal attention has been devoted to the process of creating this outcome. In order to study this process, we suggest applying a knowledge creation perspective. The aim of this study was to develop a framework describing the process of how ergonomics knowledge is created in PS. Video recordings from three projects applying PS of hospital work systems constituted the foundation of process mining analysis. The analysis resulted in a framework revealing the sources of ergonomics knowledge creation as sequential relationships between the activities of simulation participants sharing work experiences; experimenting with scenarios; and reflecting on ergonomics consequences. We argue that this framework reveals the hidden steps of PS that are essential when planning and facilitating PS that aims at designing work systems. Practitioner Summary: When facilitating participatory simulation (PS) in work system design, achieving an understanding of the PS process is essential. By applying a knowledge creation perspective and process mining, we investigated the knowledge-creating activities constituting the PS process. The analysis resulted in a framework of the knowledge-creating process in PS.

A Framework for Analysis of Research Risks and Benefits to Participants in Standard of Care Pragmatic Clinical Trials

PubMed Central

Chen, Stephanie C; Kim, Scott Y H

2016-01-01

Background/Aims Standard of care pragmatic clinical trials (SCPCTs) that compare treatments already in use could improve care and reduce cost but there is considerable debate about the research risks of SCPCTs and how to apply informed consent regulations to such trials. We sought to develop a framework integrating the insights from opposing sides of the debate. Methods We developed a formal risk-benefit analysis framework for SCPCTs and then applied it to key provisions of the U.S. federal regulations. Results Our formal framework for SCPCT risk-benefit analysis takes into account three key considerations: the ex ante estimates of risks and benefits of the treatments to be compared in a SCPCT, the allocation ratios of treatments inside and outside a SCPCT, and the significance of some participants receiving a different treatment inside a SCPCT than outside the trial. The framework provides practical guidance on how the research ethics regulations on informed consent should be applied to SCPCTs. Conclusions Our proposed formal model makes explicit the relationship between the concepts used by opposing sides of the debate about the research risks of SCPCTs and can be used to clarify the implications for informed consent. PMID:27365010

A visualization framework for design and evaluation

NASA Astrophysics Data System (ADS)

Blundell, Benjamin J.; Ng, Gary; Pettifer, Steve

2006-01-01

The creation of compelling visualisation paradigms is a craft often dominated by intuition and issues of aesthetics, with relatively few models to support good design. The majority of problem cases are approached by simply applying a previously evaluated visualisation technique. A large body of work exists covering the individual aspects of visualisation design such as the human cognition aspects visualisation methods for specific problem areas, psychology studies and so forth, yet most frameworks regarding visualisation are applied after-the-fact as an evaluation measure. We present an extensible framework for visualisation aimed at structuring the design process, increasing decision traceability and delineating the notions of function, aesthetics and usability. The framework can be used to derive a set of requirements for good visualisation design and evaluating existing visualisations, presenting possible improvements. Our framework achieves this by being both broad and general, built on top of existing works, with hooks for extensions and customizations. This paper shows how existing theories of information visualisation fit into the scheme, presents our experience in the application of this framework on several designs, and offers our evaluation of the framework and the designs studied.

Two-photon absorption spectroscopy using intense phase-chirped entangled beams

NASA Astrophysics Data System (ADS)

Svozilík, Jiří; Peřina, Jan; León-Montiel, Roberto de J.

2018-06-01

We numerically analyze the use of intense entangled twin beams for ultra-sensitive spectroscopic measurements in chemical and biological systems. The examined scheme makes use of intense frequency-modulated (chirped) entangled beams to successfully extract information about the intermediate material states that contribute to the two-photon excitation of an absorbing medium. Robustness of the presented method is examined with respect to the applied intervals of the frequency chirp.

Spectroscopic Determination of the AC Voltammetric Response.

DTIC Science & Technology

1984-01-06

characterization of electrode processes. More recently, with the advent of linear sweep cyclic AC voltanmetry(12’ 13), it has been shown that AC methods...implemented with the same instrumentation ( 7 ) as previously used in MSRS and retains both the qualitative and quantitative utility of linear sweep ...voltammetric response (eg. peak width at balf-height, peak separation and cross-over potential in cyclic AC voltametry ) apply equally well to the SACRS

Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Kowczyk-Sadowy, M.; Piekut, J.; Regulska, E.; Lewandowski, W.

2016-04-01

The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS), Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity.

Firefly as a novel swarm intelligence variable selection method in spectroscopy.

PubMed

Goodarzi, Mohammad; dos Santos Coelho, Leandro

2014-12-10

A critical step in multivariate calibration is wavelength selection, which is used to build models with better prediction performance when applied to spectral data. Up to now, many feature selection techniques have been developed. Among all different types of feature selection techniques, those based on swarm intelligence optimization methodologies are more interesting since they are usually simulated based on animal and insect life behavior to, e.g., find the shortest path between a food source and their nests. This decision is made by a crowd, leading to a more robust model with less falling in local minima during the optimization cycle. This paper represents a novel feature selection approach to the selection of spectroscopic data, leading to more robust calibration models. The performance of the firefly algorithm, a swarm intelligence paradigm, was evaluated and compared with genetic algorithm and particle swarm optimization. All three techniques were coupled with partial least squares (PLS) and applied to three spectroscopic data sets. They demonstrate improved prediction results in comparison to when only a PLS model was built using all wavelengths. Results show that firefly algorithm as a novel swarm paradigm leads to a lower number of selected wavelengths while the prediction performance of built PLS stays the same. Copyright © 2014. Published by Elsevier B.V.

Spectroellipsometric detection of silicon substrate damage caused by radiofrequency sputtering of niobium oxide

NASA Astrophysics Data System (ADS)

Lohner, Tivadar; Serényi, Miklós; Szilágyi, Edit; Zolnai, Zsolt; Czigány, Zsolt; Khánh, Nguyen Quoc; Petrik, Péter; Fried, Miklós

2017-11-01

Substrate surface damage induced by deposition of metal atoms by radiofrequency (rf) sputtering or ion beam sputtering onto single-crystalline silicon (c-Si) surface has been characterized earlier by electrical measurements. The question arises whether it is possible to characterize surface damage using spectroscopic ellipsometry (SE). In our experiments niobium oxide layers were deposited by rf sputtering on c-Si substrates in gas mixture of oxygen and argon. Multiple angle of incidence spectroscopic ellipsometry measurements were performed, a four-layer optical model (surface roughness layer, niobium oxide layer, native silicon oxide layer and ion implantation-amorphized silicon [i-a-Si] layer on a c-Si substrate) was created in order to evaluate the spectra. The evaluations yielded thicknesses of several nm for the i-a-Si layer. Better agreement could be achieved between the measured and the generated spectra by inserting a mixed layer (with components of c-Si and i-a-Si applying the effective medium approximation) between the silicon oxide layer and the c-Si substrate. High depth resolution Rutherford backscattering (RBS) measurements were performed to investigate the interface disorder between the deposited niobium oxide layer and the c-Si substrate. Atomic resolution cross-sectional transmission electron microscopy investigation was applied to visualize the details of the damaged subsurface region of the substrate.

Polarization sensitive spectroscopic optical coherence tomography for multimodal imaging

NASA Astrophysics Data System (ADS)

Strąkowski, Marcin R.; Kraszewski, Maciej; Strąkowska, Paulina; Trojanowski, Michał

2015-03-01

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

A novel performance monitoring framework for health research systems: experiences of the National Institute for Health Research in England

PubMed Central

2011-01-01

Background The National Institute for Health Research (NIHR) was established in 2006 with the aim of creating an applied health research system embedded within the English National Health Service (NHS). NIHR sought to implement an approach for monitoring its performance that effectively linked early indicators of performance with longer-term research impacts. We attempted to develop and apply a conceptual framework for defining appropriate key performance indicators for NIHR. Method Following a review of relevant literature, a conceptual framework for defining performance indicators for NIHR was developed, based on a hybridisation of the logic model and balanced scorecard approaches. This framework was validated through interviews with key NIHR stakeholders and a pilot in one division of NIHR, before being refined and applied more widely. Indicators were then selected and aggregated to create a basket of indicators aligned to NIHR's strategic goals, which could be reported to NIHR's leadership team on a quarterly basis via an oversight dashboard. Results Senior health research system managers and practitioners endorsed the conceptual framework developed and reported satisfaction with the breadth and balance of indicators selected for reporting. Conclusions The use of the hybrid conceptual framework provides a pragmatic approach to defining performance indicators that are aligned to the strategic aims of a health research system. The particular strength of this framework is its capacity to provide an empirical link, over time, between upstream activities of a health research system and its long-term strategic objectives. PMID:21435265

Advanced Computational Framework for Environmental Management ZEM, Version 1.x

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vesselinov, Velimir V.; O'Malley, Daniel; Pandey, Sachin

2016-11-04

Typically environmental management problems require analysis of large and complex data sets originating from concurrent data streams with different data collection frequencies and pedigree. These big data sets require on-the-fly integration into a series of models with different complexity for various types of model analyses where the data are applied as soft and hard model constraints. This is needed to provide fast iterative model analyses based on the latest available data to guide decision-making. Furthermore, the data and model are associated with uncertainties. The uncertainties are probabilistic (e.g. measurement errors) and non-probabilistic (unknowns, e.g. alternative conceptual models characterizing site conditions).more » To address all of these issues, we have developed an integrated framework for real-time data and model analyses for environmental decision-making called ZEM. The framework allows for seamless and on-the-fly integration of data and modeling results for robust and scientifically-defensible decision-making applying advanced decision analyses tools such as Bayesian- Information-Gap Decision Theory (BIG-DT). The framework also includes advanced methods for optimization that are capable of dealing with a large number of unknown model parameters, and surrogate (reduced order) modeling capabilities based on support vector regression techniques. The framework is coded in Julia, a state-of-the-art high-performance programing language (http://julialang.org). The ZEM framework is open-source and can be applied to any environmental management site. The framework will be open-source and released under GPL V3 license.« less

An open data mining framework for the analysis of medical images: application on obstructive nephropathy microscopy images.

PubMed

Doukas, Charalampos; Goudas, Theodosis; Fischer, Simon; Mierswa, Ingo; Chatziioannou, Aristotle; Maglogiannis, Ilias

2010-01-01

This paper presents an open image-mining framework that provides access to tools and methods for the characterization of medical images. Several image processing and feature extraction operators have been implemented and exposed through Web Services. Rapid-Miner, an open source data mining system has been utilized for applying classification operators and creating the essential processing workflows. The proposed framework has been applied for the detection of salient objects in Obstructive Nephropathy microscopy images. Initial classification results are quite promising demonstrating the feasibility of automated characterization of kidney biopsy images.

A Conceptual Framework for the Analysis of Risk and Problem Behaviors: The Case of Adolescent Sexual Behavior

ERIC Educational Resources Information Center

Guilamo-Ramos; Vincent; Jaccard, James; Dittus, Patricia; Gonzalez, Bernardo; Bouris, Alida

2008-01-01

A framework for the analysis of adolescent problem behaviors was explicated that draws on five major theories of human behavior. The framework emphasizes intentions to perform behaviors and factors that influence intentions as well as moderate the impact of intentions on behavior. The framework was applied to the analysis of adolescent sexual risk…

A software framework for real-time multi-modal detection of microsleeps.

PubMed

Knopp, Simon J; Bones, Philip J; Weddell, Stephen J; Jones, Richard D

2017-09-01

A software framework is described which was designed to process EEG, video of one eye, and head movement in real time, towards achieving early detection of microsleeps for prevention of fatal accidents, particularly in transport sectors. The framework is based around a pipeline structure with user-replaceable signal processing modules. This structure can encapsulate a wide variety of feature extraction and classification techniques and can be applied to detecting a variety of aspects of cognitive state. Users of the framework can implement signal processing plugins in C++ or Python. The framework also provides a graphical user interface and the ability to save and load data to and from arbitrary file formats. Two small studies are reported which demonstrate the capabilities of the framework in typical applications: monitoring eye closure and detecting simulated microsleeps. While specifically designed for microsleep detection/prediction, the software framework can be just as appropriately applied to (i) other measures of cognitive state and (ii) development of biomedical instruments for multi-modal real-time physiological monitoring and event detection in intensive care, anaesthesiology, cardiology, neurosurgery, etc. The software framework has been made freely available for researchers to use and modify under an open source licence.

High-pressure alchemy on a small-pore zeolite

NASA Astrophysics Data System (ADS)

Lee, Y.

2011-12-01

While an ever-expanding variety of zeolites with a wide range of framework topology is available, it is desirable to have a way to tailor the chemistry of the zeolitic nanopores for a given framework topology via controlling both the coordination-inclusion chemistry and framework distortion/relaxation. This is, however, subjected to the ability of a zeolitic nanopore to allow the redistribution of cations-water assembly and/or insertion of foreign molecules into the pores and channels. Small-pore zeolites such as natrolite (Na16Al16Si24O80x16H2O), however, have been known to show very limited capacity for any changes in the confinement chemistry. We have recently shown that various cation-exchanged natrolites can be prepared under modest conditions from natural sodium natrolite and exhibit cation-dependent volume expansions by up to 18.5% via converting the elliptical channels into progressively circular ones. Here, we show that pressure can be used as a unique and clean tool to further manipulate the chemistry of the natrolite nanopores. Our recent crystallographic and spectroscopic studies of pressure-insertion of foreign molecules, trivalent-cation exchange under pressure, and pressure-induced inversion of cation-water coordination and pore geometry in various cation-exchanged natrolites will be presented.

A Quantitative Theoretical Framework For Protein-Induced Fluorescence Enhancement-Förster-Type Resonance Energy Transfer (PIFE-FRET).

PubMed

Lerner, Eitan; Ploetz, Evelyn; Hohlbein, Johannes; Cordes, Thorben; Weiss, Shimon

2016-07-07

Single-molecule, protein-induced fluorescence enhancement (PIFE) serves as a molecular ruler at molecular distances inaccessible to other spectroscopic rulers such as Förster-type resonance energy transfer (FRET) or photoinduced electron transfer. In order to provide two simultaneous measurements of two distances on different molecular length scales for the analysis of macromolecular complexes, we and others recently combined measurements of PIFE and FRET (PIFE-FRET) on the single molecule level. PIFE relies on steric hindrance of the fluorophore Cy3, which is covalently attached to a biomolecule of interest, to rotate out of an excited-state trans isomer to the cis isomer through a 90° intermediate. In this work, we provide a theoretical framework that accounts for relevant photophysical and kinetic parameters of PIFE-FRET, show how this framework allows the extraction of the fold-decrease in isomerization mobility from experimental data, and show how these results provide information on changes in the accessible volume of Cy3. The utility of this model is then demonstrated for experimental results on PIFE-FRET measurement of different protein-DNA interactions. The proposed model and extracted parameters could serve as a benchmark to allow quantitative comparison of PIFE effects in different biological systems.

Toward a Framework for Translational Research in School Psychology

ERIC Educational Resources Information Center

Edwards, Oliver W.

2017-01-01

This article addresses a translational research framework for school psychology. Translational research uses outcomes of basic and applied science to enhance the overall well-being of persons. This transdisciplinary framework connects disciplines and uses their resources, capacities, systems, and procedures to advance prevention, intervention, and…

The Open-Ended Approach Framework

ERIC Educational Resources Information Center

Munroe, Lloyd

2015-01-01

This paper describes a pedagogical framework that teachers can use to support students who are engaged in solving open-ended problems, by explaining how two Japanese expert teachers successfully apply open-ended problems in their mathematics class. The Open-Ended Approach (OPA) framework consists of two main sections: Understanding Mathematical…

Using Typologies to Interpret Study Abroad Preferences of American Business Students: Applying a Tourism Framework to International Education

ERIC Educational Resources Information Center

Cardon, Peter W.; Marshall, Bryan; Poddar, Amit

2011-01-01

The authors describe research that applies a tourist framework to study abroad attitudes and preferences. A total of 371 university business students in the Southern region of the United States completed a survey that included the International Tourist Role scale and study abroad attitudes and preferences. These students were grouped into one of 4…

AKARI Infrared Camera Survey of the Large Magellanic Cloud

NASA Astrophysics Data System (ADS)

Shimonishi, Takashi; Kato, Daisuke; Ita, Yoshifusa; Onaka, Takashi

2015-08-01

The Large Magellanic Cloud (LMC) is one of the closest external galaxies to the Milky Way and has been playing a central role in various fields of modern astronomy and astrophysics. We conducted an unbiased near- to mid-infrared imaging and spectroscopic survey of the LMC with the infrared satellite AKARI. An area of about 10 square degrees of the LMC was observed by five imaging bands (each centered at 3.2, 7, 11, 15, and 24 micron) and the low-resolution slitless prism spectroscopy mode (2--5 micron, R~20) equipped with the Infrared Camera on board AKARI. Based on the data obtained in the survey, we constructed the photometric and spectroscopic catalogues of point sources in the LMC. The photometric catalogue includes about 650,000, 90,000, 49,000, 17,000, 7,000 sources at 3.2, 7, 11, 15, and 24 micron, respectively (Ita et al. 2008, PASJ, 60, 435; Kato et al. 2012, AJ, 144, 179), while the spectroscopic catalogue includes 1,757 sources (Shimonishi et al. 2013, AJ, 145, 32). Both catalogs are publicly released and available through a website (AKARI Observers Page, http://www.ir.isas.ac.jp/AKARI/Observation/). The catalog includes various infrared sources such as young stellar objects, asymptotic giant branch stars, giants/supergiants, and many other cool or dust-enshrouded stars. A large number of near-infrared spectral data, coupled with complementary broadband photometric data, allow us to investigate infrared spectral features of sources by comparison with their spectral energy distributions. Combined use of the present AKARI LMC catalogues with other infrared catalogues such as SAGE and HERITAGE possesses scientific potential that can be applied to various astronomical studies. In this presentation, we report the details of the AKARI photometric and spectroscopic catalogues of the LMC.

ORBITAL AND PHYSICAL PROPERTIES OF THE σ Ori Aa, Ab, B TRIPLE SYSTEM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simón-Díaz, S.; Caballero, J. A.; Apellániz, J. Maíz

2015-02-01

We provide a complete characterization of the astrophysical properties of the σ Ori Aa, Ab, B hierarchical triple system and an improved set of orbital parameters for the highly eccentric σ Ori Aa, Ab spectroscopic binary. We compiled a spectroscopic data set comprising 90 high-resolution spectra covering a total time span of 1963 days. We applied the Lehman-Filhés method for a detailed orbital analysis of the radial velocity curves and performed a combined quantitative spectroscopic analysis of the σ Ori Aa, Ab, B system by means of the stellar atmosphere code FASTWIND. We used our own plus other available information onmore » photometry and distance to the system for measuring the radii, luminosities, and spectroscopic masses of the three components. We also inferred evolutionary masses and stellar ages using the Bayesian code BONNSAI. The orbital analysis of the new radial velocity curves led to a very accurate orbital solution of the σ Ori Aa, Ab pair. We provided indirect arguments indicating that σ Ori B is a fast-rotating early B dwarf. The FASTWIND+BONNSAI analysis showed that the Aa, Ab pair contains the hottest and most massive components of the triple system while σ Ori B is a bit cooler and less massive. The derived stellar ages of the inner pair are intriguingly younger than the one widely accepted for the σ Orionis cluster, at 3 ± 1 Ma. The outcome of this study will be of key importance for a precise determination of the distance to the σ Orionis cluster, the interpretation of the strong X-ray emission detected for σ Ori Aa, Ab, B, and the investigation of the formation and evolution of multiple massive stellar systems and substellar objects.« less

The Origin, Composition and History of Comets from Spectroscopic Studies

NASA Technical Reports Server (NTRS)

Allamandola, L. J.

1997-01-01

A wealth of information essential to understanding the composition and physical structure of cometary ice and hence gain deep insight into the comet's origin and history, can be gleaned by carrying out a full range of spectroscopic studies on the returned sample. These studies ought to be among the first performed as they are generally non-destructive and will provide a broad data bank which will be crucial in planning subsequent analysis. Examples of the spectroscopic techniques along with relative sensitivities and transitions probed, are discussed. Different kind of "spectroscopy" is summarized, with emphasis placed on the kind of information each provides. Infrared spectroscopy should be the premier method of analysis as the mid-IR absorption spectrum of a substance contains more global information about the identity and structure of that material than any other property. In fact, the greatest strides in our understanding of the composition of interstellar ices (thought by many to be the primordial material from which comets have formed) have been taken during the past ten years or so because this was when high quality infrared spectra of the interstellar medium (ISM) first became available. The interpretation of the infrared spectra of mixtures, such as expected in comets, is often (not always) ambiguous. Consequently, a full range of other non-destructive, complementary spectroscopic measurements are required to fully characterize the material, to probe for substances for which the IR is not well suited and to lay the groundwork for future analysis. Given the likelihood that the icy component (including some of the organic and mineral phases) of the returned sample will be exceedingly complex, these techniques must be intensely developed over the next decade and then made ready to apply flawlessly to what will certainly be one of the most precious, and most challenging, samples ever analyzed.

General Theory of Absorption in Porous Materials: Restricted Multilayer Theory.

PubMed

Aduenko, Alexander A; Murray, Andy; Mendoza-Cortes, Jose L

2018-04-18

In this article, we present an approach for the generalization of adsorption of light gases in porous materials. This new theory goes beyond Langmuir and Brunauer-Emmett-Teller theories, which are the standard approaches that have a limited application to crystalline porous materials by their unphysical assumptions on the amount of possible adsorption layers. The derivation of a more general equation for any crystalline porous framework is presented, restricted multilayer theory. Our approach allows the determination of gas uptake considering only geometrical constraints of the porous framework and the interaction energy of the guest molecule with the framework. On the basis of this theory, we calculated optimal values for the adsorption enthalpy at different temperatures and pressures. We also present the use of this theory to determine the optimal linker length for a topologically equivalent framework series. We validate this theoretical approach by applying it to metal-organic frameworks (MOFs) and show that it reproduces the experimental results for seven different reported materials. We obtained the universal equation for the optimal linker length, given the topology of a porous framework. This work applied the general equation to MOFs and H 2 to create energy-storage materials; however, this theory can be applied to other crystalline porous materials and light gases, which opens the possibility of designing the next generations of energy-storage materials by first considering only the geometrical constraints of the porous materials.

Making research relevant? Ecological methods and the ecosystem services framework

NASA Astrophysics Data System (ADS)

Root-Bernstein, Meredith; Jaksic, Fabián. M.

2017-07-01

We examine some unexpected epistemological conflicts that arise at the interfaces between ecological science, the ecosystem services framework, policy, and industry. We use an example from our own research to motivate and illustrate our main arguments, while also reviewing standard approaches to ecological science using the ecosystem services framework. While we agree that the ecosystem services framework has benefits in its industrial applications because it may force economic decision makers to consider a broader range of costs and benefits than they would do otherwise, we find that many alignments of ecology with the ecosystem services framework are asking questions that are irrelevant to real-world applications, and generating data that does not serve real-world applications. We attempt to clarify why these problems arise and how to avoid them. We urge fellow ecologists to reflect on the kind of research that can lead to both scientific advances and applied relevance to society. In our view, traditional empirical approaches at landscape scales or with place-based emphases are necessary to provide applied knowledge for problem solving, which is needed once decision makers identify risks to ecosystem services. We conclude that the ecosystem services framework is a good policy tool when applied to decision-making contexts, but not a good theory either of social valuation or ecological interactions, and should not be treated as one.

A Contingency Framework for Listening to the Dying

ERIC Educational Resources Information Center

Vora, Erika; Vora, Ariana

2008-01-01

Listening to the dying poses special challenges. This paper proposes a contingency framework for describing and assessing various circumstances when listening to the dying. It identifies current approaches to listening, applies the contingency framework toward effectively listening to the dying, and proposes a new type of listening called…

System and method for the capture and storage of waste

DOEpatents

Nenoff, Tina M.; Sava Gallis, Dorina Florentina; Chapman, Karena; Chupas, Peter

2015-10-20

The present disclosure is directed to systems and methods that absorb waste into a metal-organic framework (MOF), and applying pressure to the MOF material's framework to crystallize or make amorphous the MOF material thereby changing the MOF's pore structure and sorption characteristics without collapsing the MOF framework.

Aligning ESP Courses with the "Common European Framework of Reference for Languages"

ERIC Educational Resources Information Center

Athanasiou, Androulla; Constantinou, Elis Kakoulli; Neophytou, Maro; Nicolaou, Anna; Papadima Sophocleous, Salomi; Yerou, Christina

2016-01-01

This article explains how the "Common European Framework of References for Languages" (CEFR; Council of Europe 2001, "Common European Framework of Reference for Languages: Learning, teaching, assessment." Cambridge: Cambridge University Press) has been applied in language courses at the Language Centre (LC) of the Cyprus…

Identifying and Using Picture Books with Quality Mathematical Content: Moving beyond "Counting on Frank" and "The Very Hungry Caterpillar"

ERIC Educational Resources Information Center

Marston, Jennie

2014-01-01

This article by Jennie Marston provides a framework to assist you in selecting appropriate picture books to present mathematical content. Jennie demonstrates the framework by applying three specific examples of picture books to the framework along with examples of activities.

Applying Laban's Movement Framework in Elementary Physical Education

ERIC Educational Resources Information Center

Langton, Terence W.

2007-01-01

This article recommends raising the bar in elementary physical education by using Laban's movement framework to develop curriculum content in the areas of games, gymnastics, and dance (with physical fitness concepts blended in) in order to help students achieve the NASPE content standards. The movement framework can permeate and unify an…

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Michael C.; Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu; Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215

2015-06-21

We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Antioxidant neolignans from Cordia americana.

PubMed

Fernández, Lucía R; Cirigliano, Adriana; Fabani, María P; Lima, Beatriz; Alberti, Sebastián; Kramer, Fernando; Tapia, Alejandro A; Cabrera, Gabriela; Palermo, Jorge A; Sánchez, Marianela

2013-12-01

Five new neolignans with a bicyclo[2.2.2]octene framework were isolated from an ethanolic extract of the bark of Cordia americana. The structures and relative configurations of the compounds were elucidated by a combination of spectroscopic methods. All the isolated compounds showed good antioxidant activities in the DPPH radical scavenging (0.5-100 µg/mL) and Ferric-reducing antioxidant power (FRAP, 1-100 µg/mL) assays. One of the compounds displayed mild fungistatic activity at 0.1 µmol/spot against Fusarium virguliforme while, at the same time, all compounds were inactive against several strains of Gram (+) and Gram (-) bacteria at all assayed concentrations (10-1,000 µg/mL). Georg Thieme Verlag KG Stuttgart · New York.

Macrocyclic 2,7-Anthrylene Oligomers.

PubMed

Yamamoto, Yuta; Wakamatsu, Kan; Iwanaga, Tetsuo; Sato, Hiroyasu; Toyota, Shinji

2016-05-06

A macrocyclic compound consisting of six 2,7-anthrylene units was successfully synthesized by Ni-mediated coupling of the corresponding dibromo precursor as a novel π-conjugated compound. This compound was sufficiently stable and soluble in organic solvents due to the presence of mesityl groups. X-ray analysis showed that the molecule had a nonplanar and hexagonal wheel-shaped framework of approximately S6 symmetry. The dynamic process between two S6 structures was observed by using the dynamic NMR technique, the barrier being 58 kJ mol(-1) . The spectroscopic properties of the hexamer were compared with those of analogous linear oligomers. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

How to Systematically Assess Serious Games Applied to Health Care

PubMed Central

Graafland, Maurits; Dankbaar, Mary; Mert, Agali; Lagro, Joep; De Wit-Zuurendonk, Laura; Schuit, Stephanie; Schaafstal, Alma

2014-01-01

The usefulness and effectiveness of specific serious games in the medical domain is often unclear. This is caused by a lack of supporting evidence on validity of individual games, as well as a lack of publicly available information. Moreover, insufficient understanding of design principles among the individuals and institutions that develop or apply a medical serious game compromises their use. This article provides the first consensus-based framework for the assessment of specific medical serious games. The framework provides 62 items in 5 main themes, aimed at assessing a serious game’s rationale, functionality, validity, and data safety. This will allow caregivers and educators to make balanced choices when applying a serious game for healthcare purposes. Furthermore, the framework provides game manufacturers with standards for the development of new, valid serious games. PMID:25654163

Sustainability assessment framework for scenarios – SAFS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arushanyan, Yevgeniya, E-mail: yevgeniya.arushanyan@abe.kth.se; KTH Royal Institute of Technology, Centre for Sustainable Communications; Ekener, Elisabeth

To address current challenges regarding sustainable development and support planning for this form of development, new learning about different possible futures and their potential sustainability implications is needed. One way of facilitating this learning is by combining the futures studies and sustainability assessment (SA) research fields. This paper presents the sustainability assessment framework for scenarios (SAFS), a method developed for assessing the environmental and social risks and opportunities of future scenarios, provides guidelines for its application and demonstrates how the framework can be applied. SAFS suggests assessing environmental and social aspects using a consumption perspective and a life cycle approach,more » and provides qualitative results. SAFS does not suggest any modelling using precise data, but instead offers guidelines on how to carry out a qualitative assessment, where both the process of assessing and the outcome of the assessment are valuable and can be used as a basis for discussion. The benefits, drawbacks and potential challenges of applying SAFS are also discussed in the paper. SAFS uses systems thinking looking at future societies as a whole, considering both environmental and social consequences. This encourages researchers and decision-makers to consider the whole picture, and not just individual elements, when considering different futures. - Highlights: • The paper presents a new methodological framework for qualitative sustainability assessment of future scenarios with transformative changes. • The framework suggests qualitative assessment with consumption perspective and a life cycle approach. • The paper presents the framework and provides guidelines for its application. • The paper demonstrates on an example how the framework can be applied. • The benefits, drawbacks and challenges of the framework application and the need for further development are discussed.« less

Spectroscopic imaging system for high-throughput viability assessment of ovarian spheroids or microdissected tumor tissues (MDTs) in a microfluidic chip

NASA Astrophysics Data System (ADS)

St-Georges-Robillard, A.; Masse, M.; Kendall-Dupont, J.; Strupler, M.; Patra, B.; Jermyn, M.; Mes-Masson, A.-M.; Leblond, F.; Gervais, T.

2016-02-01

There is a growing effort in the biomicrosystems community to develop a personalized treatment response assay for cancer patients using primary cells, patient-derived spheroids, or live tissues on-chip. Recently, our group has developed a technique to cut tumors in 350 μm diameter microtissues and keep them alive on-chip, enabling multiplexed in vitro drug assays on primary tumor tissue. Two-photon microscopy, confocal microscopy and flow cytometry are the current standard to assay tissue chemosensitivity on-chip. While these techniques provide microscopic and molecular information, they are not adapted for high-throughput analysis of microtissues. We present a spectroscopic imaging system that allows rapid quantitative measurements of multiple fluorescent viability markers simultaneously by using a liquid crystal tunable filter to record fluorescence and transmittance spectra. As a proof of concept, 24 spheroids composed of ovarian cancer cell line OV90 were formed in a microfluidic chip, stained with two live cell markers (CellTrackerTM Green and Orange), and imaged. Fluorescence images acquired were normalized to the acquisition time and gain of the camera, dark noise was removed, spectral calibration was applied, and spatial uniformity was corrected. Spectral un-mixing was applied to separate each fluorophore's contribution. We have demonstrated that rapid and simultaneous viability measurements on multiple spheroids can be achieved, which will have a significant impact on the prediction of a tumor's response to multiple treatment options. This technique may be applied as well in drug discovery to assess the potential of a drug candidate directly on human primary tissue.

Combining parallel detection of proton echo planar spectroscopic imaging (PEPSI) measurements with a data-consistency constraint improves SNR.

PubMed

Tsai, Shang-Yueh; Hsu, Yi-Cheng; Chu, Ying-Hua; Kuo, Wen-Jui; Lin, Fa-Hsuan

2015-12-01

One major challenge of MRSI is the poor signal-to-noise ratio (SNR), which can be improved by using a surface coil array. Here we propose to exploit the spatial sensitivity of different channels of a coil array to enforce the k-space data consistency (DC) in order to suppress noise and consequently to improve MRSI SNR. MRSI data were collected using a proton echo planar spectroscopic imaging (PEPSI) sequence at 3 T using a 32-channel coil array and were averaged with one, two and eight measurements (avg-1, avg-2 and avg-8). The DC constraint was applied using a regularization parameter λ of 1, 2, 3, 5 or 10. Metabolite concentrations were quantified using LCModel. Our results show that the suppression of noise by applying the DC constraint to PEPSI reconstruction yields up to 32% and 27% SNR gain for avg-1 and avg-2 data with λ = 5, respectively. According to the reported Cramer-Rao lower bounds, the improvement in metabolic fitting was significant (p < 0.01) when the DC constraint was applied with λ ≥ 2. Using the DC constraint with λ = 3 or 5 can minimize both root-mean-square errors and spatial variation for all subjects using the avg-8 data set as reference values. Our results suggest that MRSI reconstructed with a DC constraint can save around 70% of scanning time to obtain images and spectra with similar SNRs using λ = 5. Copyright © 2015 John Wiley & Sons, Ltd.

Diagnostic evaluations of microwave generated helium and nitrogen plasma mixtures

NASA Technical Reports Server (NTRS)

Haraburda, Scott S.; Hawley, Martin C.; Dinkel, Duane W.

1990-01-01

The goal of this work is to continue the development to fundamentally understand the plasma processes as applied to spacecraft propulsion. The diagnostic experiments used are calorimetric, dimensional, and spectroscopic measurements using the TM 011 and TM 012 modes in the resonance cavity. These experimental techniques are highly important in furthering the understanding of plasma phenomena and of designing rocket thrusters. Several experimental results are included using nitrogen and helium gas mixtures.

Group Theory and Crystal Field Theory: A Simple and Rigorous Derivation of the Spectroscopic Terms Generated by the t[subscript 2g][superscript 2] Electronic Configuration in a Strong Octahedral Field

ERIC Educational Resources Information Center

Morpurgo, Simone

2007-01-01

The principles of symmetry and group theory are applied to the zero-order wavefunctions associated with the strong-field t[subscript 2g][superscript 2] configuration and their symmetry-adapted linear combinations (SALC) associated with the generated energy terms are derived. This approach will enable students to better understand the use of…

EIT Intensity Noise Spectroscopy

NASA Astrophysics Data System (ADS)

Crescimanno, Michael; Xiao, Yanhong; Baryakhtar, Maria; Hohensee, Michael; Phillips, David; Walsworth, Ron

2008-10-01

Intensity noise correlations in coherently-prepared media can reveal underlying spectroscopic detail, such as power broadening-free resonances. We analyze recent experimental results using very simple theory: The intensity noise correlation spectra can be quantitatively understood entirely in terms of static ensemble averages of the medium's steady state response. This is significantly simpler than stochastic integration of the Bloch equations, and leads to physical insights we apply to non-linear Faraday rotation and noise spectra in optically thick media.

Magnetic cooling at a single molecule level: a spectroscopic investigation of isolated molecules on a surface.

PubMed

Corradini, Valdis; Ghirri, Alberto; Candini, Andrea; Biagi, Roberto; del Pennino, Umberto; Dotti, Gianluca; Otero, Edwige; Choueikani, Fadi; Blagg, Robin J; McInnes, Eric J L; Affronte, Marco

2013-05-28

A sub-monolayer distribution of isolated molecular Fe14 (bta)6 nanomagnets is deposited intact on a Au(111) surface and investigated by X-ray magnetic circular dichroism spectroscopy. The entropy variation with respect to the applied magnetic field is extracted from the magnetization curves and evidences high magnetocaloric values at the single molecule level. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Diffuse-light absorption spectroscopy by fiber optics for detecting and quantifying the adulteration of extra virgin olive oil

NASA Astrophysics Data System (ADS)

Mignani, A. G.; Ciaccheri, L.; Ottevaere, H.; Thienpont, H.; Conte, L.; Marega, M.; Cichelli, A.; Attilio, C.; Cimato, A.

2010-09-01

A fiber optic setup for diffuse-light absorption spectroscopy in the wide 400-1700 nm spectral range is experimented for detecting and quantifying the adulteration of extra virgin olive oil caused by lower-grade olive oils. Absorption measurements provide spectral fingerprints of authentic and adulterated oils. A multivariate processing of spectroscopic data is applied for discriminating the type of adulterant and for predicting its fraction.

InAs/GaSb Broken-Gap Heterostructure Laser for Terahertz Spectroscopic Sensing Application

DTIC Science & Technology

2010-09-01

from interband tunneling from the emitter is insignificant when forward biasing is applied. This means that HHs will accumulate in the right VB well... dependent on in-plane momentum. An important observation from Figs. 3 and 4 is that the interband tunneling probability is significantly less than the CB...leverages resonant electron injection and interband tunneling electron depletion to realize electron population inversion, while at the same time mitigating

Cosmic voids and void lensing in the Dark Energy Survey science verification data

DOE PAGES

Sánchez, C.; Clampitt, J.; Kovacs, A.; ...

2016-10-26

Galaxies and their dark matter halos populate a complicated filamentary network around large, nearly empty regions known as cosmic voids. Cosmic voids are usually identified in spectroscopic galaxy surveys, where 3D information about the large-scale structure of the Universe is available. Although an increasing amount of photometric data is being produced, its potential for void studies is limited since photometric redshifts induce line-of-sight position errors of ~50 Mpc/h or more that can render many voids undetectable. In this paper we present a new void finder designed for photometric surveys, validate it using simulations, and apply it to the high-quality photo-zmore » redMaGiC galaxy sample of the Dark Energy Survey Science Verification (DES-SV) data. The algorithm works by projecting galaxies into 2D slices and finding voids in the smoothed 2D galaxy density field of the slice. Fixing the line-of-sight size of the slices to be at least twice the photo- z scatter, the number of voids found in these projected slices of simulated spectroscopic and photometric galaxy catalogs is within 20% for all transverse void sizes, and indistinguishable for the largest voids of radius ~70 Mpc/h and larger. The positions, radii, and projected galaxy profiles of photometric voids also accurately match the spectroscopic void sample. Applying the algorithm to the DES-SV data in the redshift range 0.2 < z < 0.8 , we identify 87 voids with comoving radii spanning the range 18-120 Mpc/h, and carry out a stacked weak lensing measurement. With a significance of 4.4σ, the lensing measurement confirms the voids are truly underdense in the matter field and hence not a product of Poisson noise, tracer density effects or systematics in the data. In conclusion, it also demonstrates, for the first time in real data, the viability of void lensing studies in photometric surveys.« less

A Framework to Learn Physics from Atomically Resolved Images

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlcek, L.; Maksov, A.; Pan, M.

Here, we present a generalized framework for physics extraction, i.e., knowledge, from atomically resolved images, and show its utility by applying it to a model system of segregation of chalcogen atoms in an FeSe 0.45Te 0.55 superconductor system. We emphasize that the framework can be used for any imaging data for which a generative physical model exists. Consider that a generative physical model can produce a very large number of configurations, not all of which are observable. By applying a microscope function to a sub-set of this generated data, we form a simulated dataset on which statistics can be computed.

Multiply controlled verbal operants: an analysis and extension to the picture exchange communication system.

PubMed

Bondy, Andy; Tincani, Matt; Frost, Lori

2004-01-01

This paper presents Skinner's (1957) analysis of verbal behavior as a framework for understanding language acquisition in children with autism. We describe Skinner's analysis of pure and impure verbal operants and illustrate how this analysis may be applied to the design of communication training programs. The picture exchange communication system (PECS) is a training program influenced by Skinner's framework. We describe the training sequence associated with PECS and illustrate how this sequence may establish multiply controlled verbal behavior in children with autism. We conclude with an examination of how Skinner's framework may apply to other communication modalities and training strategies.

NDSD-1000: High-resolution, high-temperature Nitrogen Dioxide Spectroscopic Databank

NASA Astrophysics Data System (ADS)

Lukashevskaya, A. A.; Lavrentieva, N. N.; Dudaryonok, A. C.; Perevalov, V. I.

2016-11-01

We present a high-resolution, high-temperature version of the Nitrogen Dioxide Spectroscopic Databank called NDSD-1000. The databank contains the line parameters (positions, intensities, self- and air-broadening coefficients, exponents of the temperature dependence of self- and air-broadening coefficients) of the principal isotopologue of NO2. The reference temperature for line intensity is 296 K and the intensity cutoff is 10-25 cm-1/molecule cm-2 at 1000 K. The broadening parameters are presented for two reference temperatures 296 K and 1000 K. The databank has 1,046,808 entries, covers five spectral regions in the 466-4776 cm-1 spectral range and is designed for temperatures up to 1000 K. The databank is based on the global modeling of the line positions and intensities performed within the framework of the method of effective operators. The parameters of the effective Hamiltonian and the effective dipole moment operator have been fitted to the observed values of the line positions and intensities collected from the literature. The broadening coefficients as well as the temperature exponents are calculated using the semi-empirical approach. The databank is useful for studying high-temperature radiative properties of NO2. NDSD-1000 is freely accessible via the internet site of V.E. Zuev Institute of Atmospheric Optics SB RAS ftp://ftp.iao.ru/pub/NDSD/.

ASD-1000: High-resolution, high-temperature acetylene spectroscopic databank

NASA Astrophysics Data System (ADS)

Lyulin, O. M.; Perevalov, V. I.

2017-11-01

We present a high-resolution, high-temperature version of the Acetylene Spectroscopic Databank called ASD-1000. The databank contains the line parameters (position, intensity, Einstein coefficient for spontaneous emission, term value of the lower states, self- and air-broadening coefficients, temperature dependence exponents of the self- and air-broadening coefficients) of the principal isotopologue of C2H2. The reference temperature for line intensity is 296 K and the intensity cutoff is 10-27 cm-1/(molecule cm-2) at 1000 K. The databank has 33,890,981 entries and covers the 3-10,000 cm-1 spectral range. The databank is based on the global modeling of the line positions and intensities performed within the framework of the method of effective operators. The parameters of the effective Hamiltonian and the effective dipole moment operator have been fitted to the observed values of the line positions and intensities collected from the literature. The broadening coefficients as well as their temperature dependence exponents were calculated using the empirical equations. The databank is useful for studying high-temperature radiative properties of C2H2. ASD-1000 is freely accessible via the Internet site of V.E. Zuev Institute of Atmospheric Optics SB RAS ftp://ftp.iao.ru/pub/ASD1000/.

Induced structural changes of humic acid by exposure of polystyrene microplastics: A spectroscopic insight.

PubMed

Chen, Wei; Ouyang, Zhen-Yu; Qian, Chen; Yu, Han-Qing

2018-02-01

The occurrence of microplastics (MPs) as emerging contaminants in the environment may cause changes in water or sediment characteristics, and further affect their biogeochemical cycles. Thus, insights into the interactions between dissolved organic matter (DOM) and MPs are essential for the assessment of environmental impacts of MPs in ecosystems. Integrating spectroscopic methods with chemometric analyses, this work explored the chemical and microstructural changes of DOM-MP complex to reveal the mechanism of DOM-MP interaction at a molecular level. MPs were found to interact with the aromatic structure of DOM via π-π conjugation, then be entrapped in the DOM polymers by the carboxyl groups and C=O bonds, constituting a highly conjugated co-polymer with increased electron density. This induced the fluorescence intensity increase in DOM. The interaction affinity of DOM-MP was highly dependent on the MP size and solution pH. This work offers a new insight into the impact of MP discharge on environment and may provide an analytical framework for evaluating MP hetero-aggregation and the roles of MPs in the transportation of other contaminants. Furthermore, the integrated methods used in this work exhibit potential applications in exploring the fragmentation processes of MPs and formation of secondary MPs under natural conditions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Synthesis, structural analysis, Hirshfeld surface, spectroscopic characterization and, in vitro, antioxidant activity of a novel organic cyclohexaphosphate

NASA Astrophysics Data System (ADS)

Fezai, Ramzi; Mezni, Ali; Rzaigui, Mohamed

2018-02-01

The new hybrid [4-Cl-2-(CH3)C6H3NH3]6P6O18·2H2O was synthesized under normal conditions of temperature and pressure. Single crystal X-ray diffraction study was used to identify its structure. It revealed that this organic cyclohexaphosphate crystallized in the P 1 bar triclinic space group with a = 10.41 (10) Å b = 10.94 (7) Å, c = 15.45 (10) Å, α = 77.37 (8), β = 89.75 (8)°, γ = 61.69 (7)°, V = 1501 (2) Å3 and Z = 1. In the crystal framework, the assembling of the three dimensional (3D) structure is formed by intermolecular hydrogen bonds and Van Der Waals interactions. A spectroscopic characterization was carried out to elucidate the structure (UV-Vis, FTIR, 31P MAS-NMR and fluorescent properties). The thermal stability was studied by TG-DTA diagrams under argon atmosphere. Furthermore, 3-D Hirshfeld surfaces in combination with 2-D fingerprint plots were carried out. This compound was also evaluated for its antioxidant activity; four tests were done, in vitro, 1,1-diphenyl-2-picrylhydrazyl (DPPH•), hydroxyl scavenging ability (OH•), ferric reducing power (FRP) and ferrous ion chelating (FIC) ability, using ascorbic acid as a control.

Astroserver - Research Services in the Stellar Webshop

NASA Astrophysics Data System (ADS)

Németh, Péter

2017-12-01

A quick look at research and development in astronomy shows that we live in exciting times. Exoplanetary systems, supernovae, and merging binary black holes were far out of reach for observers two decades ago and now such phenomena are recorded routinely. This quick development would not have been possible without the ability for researchers to be connected, to think globally and to be mobile. Classical short-term positions are not always suitable to support these conditions and freelancing may be a viable alternative.We introduce the Astroserver framework, which is a new freelancing platform for scientists, and demonstrate through examples how it contributed to some recent projects related to hot subdwarf stars and binaries. These contributions, which included spectroscopic data mining, computing services and observing services, as well as artwork, allowed a deeper look into the investigated systems. The work on composite spectra binaries provided new details for the hypervelocity wide subdwarf binary PB 3877 and found diverse and rare systems with sub-giant companions in high-resolution spectroscopic surveys. The models for the peculiar abundance pattern of the evolved compact star LP 40-365 showed it to be a bound hypervelocity remnant of a supernova Iax event. Some of these works also included data visualizations to help presenting the new results. Such services may be of interest for many researchers.

Multimedia-modeling integration development environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pelton, Mitchell A.; Hoopes, Bonnie L.

2002-09-02

There are many framework systems available; however, the purpose of the framework presented here is to capitalize on the successes of the Framework for Risk Analysis in Multimedia Environmental Systems (FRAMES) and Multi-media Multi-pathway Multi-receptor Risk Assessment (3MRA) methodology as applied to the Hazardous Waste Identification Rule (HWIR) while focusing on the development of software tools to simplify the module developer?s effort of integrating a module into the framework.

Designing a Workable Framework for Evaluating Distance Language Instruction

ERIC Educational Resources Information Center

Madyarov, Irshat

2009-01-01

Teaching foreign languages at distance is now becoming widespread; so is the need for evaluating online language courses. This article discusses an example of a framework that was applied to evaluate an online English as a foreign language (EFL) course at a Middle Eastern university. The development of the framework investigated areas of interest…

Applying the Nominal Response Model within a Longitudinal Framework to Construct the Positive Family Relationships Scale

ERIC Educational Resources Information Center

Preston, Kathleen Suzanne Johnson; Parral, Skye N.; Gottfried, Allen W.; Oliver, Pamella H.; Gottfried, Adele Eskeles; Ibrahim, Sirena M.; Delany, Danielle

2015-01-01

A psychometric analysis was conducted using the nominal response model under the item response theory framework to construct the Positive Family Relationships scale. Using data from the Fullerton Longitudinal Study, this scale was constructed within a long-term longitudinal framework spanning middle childhood through adolescence. Items tapping…

Theoretical and Conceptual Frameworks Used in Research on Family-School Partnerships

ERIC Educational Resources Information Center

Yamauchi, Lois A.; Ponte, Eva; Ratliffe, Katherine T.; Traynor, Kevin

2017-01-01

This study investigated the theoretical frameworks used to frame research on family-school partnerships over a five-year period. Although many researchers have described their theoretical approaches, little has been written about the diversity of frameworks used and how they are applied. Coders analyzed 215 journal articles published from 2007 to…

Re-imagining occupational therapy clients as communities: Presenting the community-centred practice framework.

PubMed

Hyett, Nerida; Kenny, Amanda; Dickson-Swift, Virginia

2018-01-09

Occupational therapists' are increasingly working with communities and providing services at the community level. There is, however, a lack of conceptual frameworks to guide this work. The aim of this article is to present a new conceptual framework for community-centered practice in occupational therapy. The conceptual framework was developed from qualitative multi-case research on exemplars of community participation. The first was, a network of Canadian food security programs, and the second, a rural Australian community banking initiative. Key themes were identified from across the case studies, and cross-case findings interpreted using occupational therapy and occupational science knowledge, and relevant social theory. The outcome is a four-stage, occupation-focused, community-centered practice framework. The Community-Centred Practice Framework can be used by occupational therapists to understand and apply a community-centered practice approach. The four stages are: (1) Community Identity, (2) Community Occupations, (3) Community Resources and Barriers, and (4) Participation Enablement. Further research is needed to trial and critically evaluate the framework, to assess its usefulness as a robust, occupation-focused, frame of reference to guide community-centered practice in occupational therapy. The proposed framework should assist occupational therapists to conceptualize community-centered practice, and to utilize and apply theory.

A framework for regional primary health care to organise actions to address health inequities.

PubMed

Freeman, Toby; Javanparast, Sara; Baum, Fran; Ziersch, Anna; Mackean, Tamara

2018-06-01

Regional primary health-care organisations plan, co-ordinate, and fund some primary health-care services in a designated region. This article presents a framework for examining the equity performance of regional primary health-care organisations, and applies it to Australian Medicare Locals (funded from 2011 to 2015). The framework was developed based on theory, literature, and researcher deliberation. Data were drawn from Medicare Local documents, an online survey of 210 senior Medicare Local staff, and interviews with 50 survey respondents. The framework encompassed equity in planning, collection of equity data, community engagement, and strategies to address equity in access, health outcomes, and social determinants of health. When the framework was applied to Medicare Locals, their inclusion of equity as a goal, collection of equity data, community engagement, and actions improving equity of access were strong, but there were gaps in broader advocacy, and strategies to address social determinants of health, and equity in quality of care. The equity framework allows a platform for advancing knowledge and international comparison of the health equity efforts of regional primary health-care organisations.

Applying the RE-AIM conceptual framework for the promotion of physical activity in low- and middle-income countries

PubMed Central

Lee, Rebecca E.; Galavíz, Karla I.; Soltero, Erica G.; Rosales Chavez, Jose; Jauregui, Edtna; Lévesque, Lucie; Hernández, Luis Ortiz; Lopez y Taylor, Juan; Estabrooks, Paul A.

2017-01-01

ABSTRACT Objective: the RE-AIM framework has been widely used to evaluate internal and external validity of interventions aimed to promote physical activity, helping to provide comprehensive evaluation of the reach, efficacy, adoption, implementation and maintenance of research and programming. Despite this progress, the RE-AIM framework has not been used widely in Latin America. The purpose of this manuscript is to describe the RE-AIM framework, the process and materials developed for a one-day workshop in Guadalajara, and the acceptability and satisfaction of participants that attended the workshop. Methods: lecture, interactive examples and an agenda were developed for a one-day RE-AIM workshop over a three month period. Results: thirty two health care practitioners (M age = 30.6, SD=9.9 years) attended the workshop. Most (100%) rated the workshop as credible, useful (100%) and intended to apply it in current or future research (95%). Conclusion: results suggest intuitive appeal of the RE-AIM framework, and provide a strategy for introducing the utility and practical application of the framework in practice settings in Mexico and Latin America.

Applying the Ottawa Charter to inform health promotion programme design.

PubMed

Fry, Denise; Zask, Avigdor

2017-10-01

There is evidence of a correlation between adoption of the Ottawa Charter's framework of five action areas and health promotion programme effectiveness, but the Charter's framework has not been as fully implemented as hoped, nor is generally used by formal programme design models. In response, we aimed to translate the Charter's framework into a method to inform programme design. Our resulting design process uses detailed definitions of the Charter's action areas and evidence of predicted effectiveness to prompt greater consideration and use of the Charter's framework. We piloted the process by applying it to the design of four programmes of the Healthy Children's Initiative in New South Wales, Australia; refined the criteria via consensus; and made consensus decisions on the extent to which programme designs reflected the Charter's framework. The design process has broad potential applicability to health promotion programmes; facilitating greater use of the Ottawa Charter framework, which evidence indicates can increase programme effectiveness. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Competitive strategy in the hospital industry.

PubMed

Autrey, P; Thomas, D

1986-01-01

Porter recently developed a framework for applying effective strategies in an increasingly competitive business environment. His framework can be adapted to the health care industry and can serve as a tool for success.

A comparative spectroscopic and kinetic study of photoexcitations in detergent-isolated and membrane-embedded LH2 light-harvesting complexes.

PubMed

Freiberg, Arvi; Rätsep, Margus; Timpmann, Kõu

2012-08-01

Integral membrane proteins constitute more than third of the total number of proteins present in organisms. Solubilization with mild detergents is a common technique to study the structure, dynamics, and catalytic activity of these proteins in purified form. However beneficial the use of detergents may be for protein extraction, the membrane proteins are often denatured by detergent solubilization as a result of native lipid membrane interactions having been modified. Versatile investigations of the properties of membrane-embedded and detergent-isolated proteins are, therefore, required to evaluate the consequences of the solubilization procedure. Herein, the spectroscopic and kinetic fingerprints have been established that distinguish excitons in individual detergent-solubilized LH2 light-harvesting pigment-protein complexes from them in the membrane-embedded complexes of purple photosynthetic bacteria Rhodobacter sphaeroides. A wide arsenal of spectroscopic techniques in visible optical range that include conventional broadband absorption-fluorescence, fluorescence anisotropy excitation, spectrally selective hole burning and fluorescence line-narrowing, and transient absorption-fluorescence have been applied over broad temperature range between physiological and liquid He temperatures. Significant changes in energetics and dynamics of the antenna excitons upon self-assembly of the proteins into intracytoplasmic membranes are observed, analyzed, and discussed. This article is part of a Special Issue entitled: Photosynthesis Research for Sustainability: from Natural to Artificial. Copyright © 2011. Published by Elsevier B.V.

DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.

PubMed

Georgieva, Ivelina; Danchova, Nina; Gutzov, Stoyan; Trendafilova, Natasha

2012-06-01

Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as IR and UV-Vis transmittance and diffuse reflectance spectroscopies. Based on DFT model calculations and simulated and experimental UV-Vis and IR spectra of all the studied structures, the most probable building units of the Zr(IV)-AcAc gel were predicted: the dimeric double hydroxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)(OH)(2br) 9 and the monooxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)O(br)·2H(2)O 12. In both structures, the two AcAc ligands are coordinated to one Zr atom. It was shown that building units 9 and 12 determine the photophysical and vibrational properties of the gel material. The observed UV-Vis and IR spectra of Zr(IV)-AcAc gel were interpreted and a relation between the spectroscopic and structural data was derived. The observed UV-Vis bands at 315 nm and 298/288 nm were assigned to partial ligand-metal transitions and to intra-/inter-AcAc ligand transitions, respectively.

Prior-knowledge Fitting of Accelerated Five-dimensional Echo Planar J-resolved Spectroscopic Imaging: Effect of Nonlinear Reconstruction on Quantitation.

PubMed

Iqbal, Zohaib; Wilson, Neil E; Thomas, M Albert

2017-07-24

1 H Magnetic Resonance Spectroscopic imaging (SI) is a powerful tool capable of investigating metabolism in vivo from mul- tiple regions. However, SI techniques are time consuming, and are therefore difficult to implement clinically. By applying non-uniform sampling (NUS) and compressed sensing (CS) reconstruction, it is possible to accelerate these scans while re- taining key spectral information. One recently developed method that utilizes this type of acceleration is the five-dimensional echo planar J-resolved spectroscopic imaging (5D EP-JRESI) sequence, which is capable of obtaining two-dimensional (2D) spectra from three spatial dimensions. The prior-knowledge fitting (ProFit) algorithm is typically used to quantify 2D spectra in vivo, however the effects of NUS and CS reconstruction on the quantitation results are unknown. This study utilized a simulated brain phantom to investigate the errors introduced through the acceleration methods. Errors (normalized root mean square error >15%) were found between metabolite concentrations after twelve-fold acceleration for several low concentra- tion (<2 mM) metabolites. The Cramér Rao lower bound% (CRLB%) values, which are typically used for quality control, were not reflective of the increased quantitation error arising from acceleration. Finally, occipital white (OWM) and gray (OGM) human brain matter were quantified in vivo using the 5D EP-JRESI sequence with eight-fold acceleration.

Determining Gender by Raman Spectroscopy of a Bloodstain.

PubMed

Sikirzhytskaya, Aliaksandra; Sikirzhytski, Vitali; Lednev, Igor K

2017-02-07

The development of novel methods for forensic science is a constantly growing area of modern analytical chemistry. Raman spectroscopy is one of a few analytical techniques capable of nondestructive and nearly instantaneous analysis of a wide variety of forensic evidence, including body fluid stains, at the scene of a crime. In this proof-of-concept study, Raman microspectroscopy was utilized for gender identification based on dry bloodstains. Raman spectra were acquired in mapping mode from multiple spots on a bloodstain to account for intrinsic sample heterogeneity. The obtained Raman spectroscopic data showed highly similar spectroscopic features for female and male blood samples. Nevertheless, support vector machines (SVM) and artificial neuron network (ANN) statistical methods applied to the spectroscopic data allowed for differentiating between male and female bloodstains with high confidence. More specifically, the statistical approach based on a genetic algorithm (GA) coupled with an ANN classification showed approximately 98% gender differentiation accuracy for individual bloodstains. These results demonstrate the great potential of the developed method for forensic applications, although more work is needed for method validation. When this method is fully developed, a portable Raman instrument could be used for the infield identification of traces of body fluids and to obtain phenotypic information about the donor, including gender and race, as well as for the analysis of a variety of other types of forensic evidence.

How to assess driver's interaction with partially automated driving systems - A framework for early concept assessment.

PubMed

van den Beukel, Arie P; van der Voort, Mascha C

2017-03-01

The introduction of partially automated driving systems changes the driving task into supervising the automation with an occasional need to intervene. To develop interface solutions that adequately support drivers in this new role, this study proposes and evaluates an assessment framework that allows designers to evaluate driver-support within relevant real-world scenarios. Aspects identified as requiring assessment in terms of driver-support within the proposed framework are Accident Avoidance, gained Situation Awareness (SA) and Concept Acceptance. Measurement techniques selected to operationalise these aspects and the associated framework are pilot-tested with twenty-four participants in a driving simulator experiment. The objective of the test is to determine the reliability of the applied measurements for the assessment of the framework and whether the proposed framework is effective in predicting the level of support offered by the concepts. Based on the congruency between measurement scores produced in the test and scores with predefined differences in concept-support, this study demonstrates the framework's reliability. A remaining concern is the framework's weak sensitivity to small differences in offered support. The article concludes that applying the framework is especially advantageous for evaluating early design phases and can successfully contribute to the efficient development of driver's in-control and safe means of operating partially automated vehicles. Copyright © 2016 Elsevier Ltd. All rights reserved.

The Role of the IR Office: Collaborating across the Institution

ERIC Educational Resources Information Center

Kroc, Rick

2015-01-01

This chapter describes a framework to guide collaboration between institutional research and other campus offices. Three examples are then provided to illustrate how the framework was applied successfully to actual projects.

Model-based reasoning in the physics laboratory: Framework and initial results

NASA Astrophysics Data System (ADS)

Zwickl, Benjamin M.; Hu, Dehui; Finkelstein, Noah; Lewandowski, H. J.

2015-12-01

[This paper is part of the Focused Collection on Upper Division Physics Courses.] We review and extend existing frameworks on modeling to develop a new framework that describes model-based reasoning in introductory and upper-division physics laboratories. Constructing and using models are core scientific practices that have gained significant attention within K-12 and higher education. Although modeling is a broadly applicable process, within physics education, it has been preferentially applied to the iterative development of broadly applicable principles (e.g., Newton's laws of motion in introductory mechanics). A significant feature of the new framework is that measurement tools (in addition to the physical system being studied) are subjected to the process of modeling. Think-aloud interviews were used to refine the framework and demonstrate its utility by documenting examples of model-based reasoning in the laboratory. When applied to the think-aloud interviews, the framework captures and differentiates students' model-based reasoning and helps identify areas of future research. The interviews showed how students productively applied similar facets of modeling to the physical system and measurement tools: construction, prediction, interpretation of data, identification of model limitations, and revision. Finally, we document students' challenges in explicitly articulating assumptions when constructing models of experimental systems and further challenges in model construction due to students' insufficient prior conceptual understanding. A modeling perspective reframes many of the seemingly arbitrary technical details of measurement tools and apparatus as an opportunity for authentic and engaging scientific sense making.

Computational homogenisation for thermoviscoplasticity: application to thermally sprayed coatings

NASA Astrophysics Data System (ADS)

Berthelsen, Rolf; Denzer, Ralf; Oppermann, Philip; Menzel, Andreas

2017-11-01

Metal forming processes require wear-resistant tool surfaces in order to ensure a long life cycle of the expensive tools together with a constant high quality of the produced components. Thermal spraying is a relatively widely applied coating technique for the deposit of wear protection coatings. During these coating processes, heterogeneous coatings are deployed at high temperatures followed by quenching where residual stresses occur which strongly influence the performance of the coated tools. The objective of this article is to discuss and apply a thermo-mechanically coupled simulation framework which captures the heterogeneity of the deposited coating material. Therefore, a two-scale finite element framework for the solution of nonlinear thermo-mechanically coupled problems is elaborated and applied to the simulation of thermoviscoplastic material behaviour including nonlinear thermal softening in a geometrically linearised setting. The finite element framework and material model is demonstrated by means of numerical examples.

Applying the ICF framework to study changes in quality-of-life for youth with chronic conditions

PubMed Central

McDougall, Janette; Wright, Virginia; Schmidt, Jonathan; Miller, Linda; Lowry, Karen

2011-01-01

Objective The objective of this paper is to describe how the ICF framework was applied as the foundation for a longitudinal study of changes in quality-of-life (QoL) for youth with chronic conditions. Method This article will describe the study’s aims, methods, measures and data analysis techniques. It will point out how the ICF framework was used—and expanded upon—to provide a model for studying the impact of factors on changes in QoL for youth with chronic conditions. Further, it will describe the instruments that were chosen to measure the components of the ICF framework and the data analysis techniques that will be used to examine the impact of factors on changes in youths’ QoL. Conclusions Qualitative and longitudinal designs for studying QoL based on the ICF framework can be useful for unraveling the complex ongoing inter-relationships among functioning, contextual factors and individuals’ perceptions of their QoL. PMID:21034288

Calibration method for spectroscopic systems

DOEpatents

Sandison, David R.

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.

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.

A single-solenoid pulsed-magnet system for single-crystal scattering studies

NASA Astrophysics Data System (ADS)

Islam, Zahirul; Capatina, Dana; Ruff, Jacob P. C.; Das, Ritesh K.; Trakhtenberg, Emil; Nojiri, Hiroyuki; Narumi, Yasuo; Welp, Ulrich; Canfield, Paul C.

2012-03-01

We present a pulsed-magnet system that enables x-ray single-crystal diffraction in addition to powder and spectroscopic studies with the magnetic field applied on or close to the scattering plane. The apparatus consists of a single large-bore solenoid, cooled by liquid nitrogen. A second independent closed-cycle cryostat is used for cooling samples near liquid helium temperatures. Pulsed magnetic fields close to ˜30 T with a zero-to-peak-field rise time of ˜2.9 ms are generated by discharging a 40 kJ capacitor bank into the magnet coil. The unique characteristic of this instrument is the preservation of maximum scattering angle (˜23.6°) on the entrance and exit sides of the magnet bore by virtue of a novel double-funnel insert. This instrument will facilitate x-ray diffraction and spectroscopic studies that are impractical, if not impossible, to perform using split-pair and narrow-opening solenoid magnets. Furthermore, it offers a practical solution for preserving optical access in future higher-field pulsed magnets.

An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence.

PubMed

Cupellini, Lorenzo; Jurinovich, Sandro; Campetella, Marco; Caprasecca, Stefano; Guido, Ciro A; Kelly, Sharon M; Gardiner, Alastair T; Cogdell, Richard; Mennucci, Benedetta

2016-11-10

The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment-protein complex. Because of that, spectroscopic observations are generally combined with structural data from X-ray crystallography to obtain an indirect representation of the excitonic properties of the system. Here, an alternative strategy is presented which goes beyond this empirical approach and introduces an ab initio computational description of both structural and electronic properties and their dependence on the temperature. The strategy is applied to the peripheral light-harvesting antenna complex (LH2) present in purple bacteria. By comparing this model with the one based on the crystal structure, a detailed, molecular level explanation of the absorption and circular dichroism (CD) spectra and their temperature dependence is achieved. The agreement obtained with the experiments at both low and room temperature lays the groundwork for an atomistic understanding of the excitation dynamics in the LH2 system.

Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

NASA Astrophysics Data System (ADS)

Struts, A. V.; Barmasov, A. V.; Brown, M. F.

2015-05-01

Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

Ultrafast spectroscopy reveals subnanosecond peptide conformational dynamics and validates molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Spörlein, Sebastian; Carstens, Heiko; Satzger, Helmut; Renner, Christian; Behrendt, Raymond; Moroder, Luis; Tavan, Paul; Zinth, Wolfgang; Wachtveitl, Josef

2002-06-01

Femtosecond time-resolved spectroscopy on model peptides with built-in light switches combined with computer simulation of light-triggered motions offers an attractive integrated approach toward the understanding of peptide conformational dynamics. It was applied to monitor the light-induced relaxation dynamics occurring on subnanosecond time scales in a peptide that was backbone-cyclized with an azobenzene derivative as optical switch and spectroscopic probe. The femtosecond spectra permit the clear distinguishing and characterization of the subpicosecond photoisomerization of the chromophore, the subsequent dissipation of vibrational energy, and the subnanosecond conformational relaxation of the peptide. The photochemical cis/trans-isomerization of the chromophore and the resulting peptide relaxations have been simulated with molecular dynamics calculations. The calculated reaction kinetics, as monitored by the energy content of the peptide, were found to match the spectroscopic data. Thus we verify that all-atom molecular dynamics simulations can quantitatively describe the subnanosecond conformational dynamics of peptides, strengthening confidence in corresponding predictions for longer time scales.

A Near-Infrared Spectrometer Based on Novel Grating Light Modulators

PubMed Central

Wei, Wei; Huang, Shanglian; Wang, Ning; Jin, Zhu; Zhang, Jie; Chen, Weimin

2009-01-01

A near-infrared spectrometer based on novel MOEMS grating light modulators is proposed. The spectrum detection method that combines a grating light modulator array with a single near-infrared detector has been applied. Firstly, optics theory has been used to analyze the essential principles of the proposed spectroscopic sensor. Secondly, the grating light modulators have been designed and fabricated by micro-machining technology. Finally, the principles of this spectroscopic sensor have been validated and its key parameters have been tested by experiments. The result shows that the spectral resolution is better than 10 nm, the wavelength deviation is less than 1 nm, the deviation of the intensity of peak wavelength is no more than 0.5%, the driving voltage of grating light modulators array device is below 25 V and the response frequency of it is about 5 kHz. With low cost, satisfactory precision, portability and other advantages, the spectrometer should find potential applications in food safety and quality monitoring, pharmaceutical identification and agriculture product quality classification. PMID:22574065

A near-infrared spectrometer based on novel grating light modulators.

PubMed

Wei, Wei; Huang, Shanglian; Wang, Ning; Jin, Zhu; Zhang, Jie; Chen, Weimin

2009-01-01

A near-infrared spectrometer based on novel MOEMS grating light modulators is proposed. The spectrum detection method that combines a grating light modulator array with a single near-infrared detector has been applied. Firstly, optics theory has been used to analyze the essential principles of the proposed spectroscopic sensor. Secondly, the grating light modulators have been designed and fabricated by micro-machining technology. Finally, the principles of this spectroscopic sensor have been validated and its key parameters have been tested by experiments. The result shows that the spectral resolution is better than 10 nm, the wavelength deviation is less than 1 nm, the deviation of the intensity of peak wavelength is no more than 0.5%, the driving voltage of grating light modulators array device is below 25 V and the response frequency of it is about 5 kHz. With low cost, satisfactory precision, portability and other advantages, the spectrometer should find potential applications in food safety and quality monitoring, pharmaceutical identification and agriculture product quality classification.

The discovery of the peculiar L dwarf ULAS J222711-004547

NASA Astrophysics Data System (ADS)

Marocco, F.; Day-Jones, A. C.; Jones, H. R. A.; Pinfield, D. J.; Burningham, B.; Zhang, Z. H.

We present the discovery of a very peculiar L dwarf from the UKIDSS Large Area Survey (LAS), ULAS J222711-004547. Its very red infrared colours (MKO J-K = 2.79) make it the reddest brown dwarf discovered so far. The object was discovered as part of a large spectroscopic campaign aimed at constraining the sub-stellar birth rate. We obtained a moderate resolution spectrum of this target using the echelle spectrograph XSHOOTER on VLT/UT2, and classified it as L7pec, confirming its very red nature. We show that applying a simple de-reddening curve to the spectrum of ULAS J222711-004547, this becomes very similar to the spectrum of a L7 spectroscopic standard. Therefore we conclude that the reddening of the spectrum is mostly due to an excess of dust in the photosphere of the object. This new discovery joins the list of unusually red L dwarfs, whose nature is not yet fully understood, and poses a new important challenge to atmospheric modeling of substellar objects.

Optimal methodologies for terahertz time-domain spectroscopic analysis of traditional pigments in powder form

NASA Astrophysics Data System (ADS)

Ha, Taewoo; Lee, Howon; Sim, Kyung Ik; Kim, Jonghyeon; Jo, Young Chan; Kim, Jae Hoon; Baek, Na Yeon; Kang, Dai-ill; Lee, Han Hyoung

2017-05-01

We have established optimal methods for terahertz time-domain spectroscopic analysis of highly absorbing pigments in powder form based on our investigation of representative traditional Chinese pigments, such as azurite [blue-based color pigment], Chinese vermilion [red-based color pigment], and arsenic yellow [yellow-based color pigment]. To accurately extract the optical constants in the terahertz region of 0.1 - 3 THz, we carried out transmission measurements in such a way that intense absorption peaks did not completely suppress the transmission level. This required preparation of pellet samples with optimized thicknesses and material densities. In some cases, mixing the pigments with polyethylene powder was required to minimize absorption due to certain peak features. The resulting distortion-free terahertz spectra of the investigated set of pigment species exhibited well-defined unique spectral fingerprints. Our study will be useful to future efforts to establish non-destructive analysis methods of traditional pigments, to construct their spectral databases, and to apply these tools to restoration of cultural heritage materials.

Spectroscopic properties of HoAl3(BO3)4 single crystal

NASA Astrophysics Data System (ADS)

Ikonnikov, D. A.; Malakhovskii, A. V.; Sukhachev, A. L.; Temerov, V. L.; Krylov, A. S.; Bovina, A. F.; Aleksandrovsky, A. S.

2014-11-01

The Judd-Ofelt theory has been applied to analyze absorption spectra of Ho3+ ion in HoAl3(BO3)4 measured in spectral range 300-700 nm at room temperature. The Judd-Ofelt spectroscopic parameters have been determined as: Ω2 = 18.87 × 10-20 cm2, Ω4 = 17.04 × 10-20 cm2, Ω6 = 9.21 × 10-20 cm2. These parameters have been used to calculate radiative lifetimes and branching ratios of the luminescence manifolds. Three luminescent bands were found in the spectral range 450-700 nm ascribed to transitions from the 5F5, (5F4, 5S2) and 3K8 states to the ground state 5I8. Experimental intensities of these luminescence transitions were compared with those calculated by using Judd-Ofelt theory and the system of kinetic equations for populations of starting luminescing states. Probabilities of radiativeless transitions were evaluated from this comparison.

Advancements in IR spectroscopic approaches for the determination of fungal derived contaminations in food crops.

PubMed

McMullin, David; Mizaikoff, Boris; Krska, Rudolf

2015-01-01

Infrared spectroscopy is a rapid, nondestructive analytical technique that can be applied to the authentication and characterization of food samples in high throughput. In particular, near infrared spectroscopy is commonly utilized in the food quality control industry to monitor the physical attributes of numerous cereal grains for protein, carbohydrate, and lipid content. IR-based methods require little sample preparation, labor, or technical competence if multivariate data mining techniques are implemented; however, they do require extensive calibration. Economically important crops are infected by fungi that can severely reduce crop yields and quality and, in addition, produce mycotoxins. Owing to the health risks associated with mycotoxins in the food chain, regulatory limits have been set by both national and international institutions for specific mycotoxins and mycotoxin classes. This article discusses the progress and potential of IR-based methods as an alternative to existing chemical methods for the determination of fungal contamination in crops, as well as emerging spectroscopic methods.

Raman spectroscopic evaluation of DNA adducts of a platinum containing anticancer drug.

PubMed

Jangir, Deepak K; Mehrotra, Ranjana

2014-09-15

Mechanistic understanding of the interaction of drugs with their target molecules is important for better understanding of their mode of action and to improve their efficacy. Carboplatin is a platinum containing anticancer drug, used to treat different type of tumors. In the present work, we applied Raman spectroscopy to study the interaction of carboplatin with DNA at molecular level using different carboplatin-DNA molar ratios. These Raman spectroscopic results provide comprehensive understanding on the carboplatin-DNA interactions and indicate that DNA cross-linked adducts formed by carboplatin are similar to cisplatin adducts. The results indicate that guanine N7 and adenine N7 are the putative sites for carboplatin interaction. It is observed that carboplatin has some affinity toward cytosine in DNA. Phosphate sugar backbone of DNA showed conformation perturbation in DNA which were easily sensible at higher concentrations of carboplatin. Most importantly, carboplatin interaction induces intermediate A- and B-DNA conformations at the cross-linking sites. Copyright © 2014 Elsevier B.V. All rights reserved.

High resolution spectroscopic mapping imaging applied in situ to multilayer structures for stratigraphic identification of painted art objects

NASA Astrophysics Data System (ADS)

Karagiannis, Georgios Th.

2016-04-01

The development of non-destructive techniques is a reality in the field of conservation science. These techniques are usually not so accurate, as the analytical micro-sampling techniques, however, the proper development of soft-computing techniques can improve their accuracy. In this work, we propose a real-time fast acquisition spectroscopic mapping imaging system that operates from the ultraviolet to mid infrared (UV/Vis/nIR/mIR) area of the electromagnetic spectrum and it is supported by a set of soft-computing methods to identify the materials that exist in a stratigraphic structure of paint layers. Particularly, the system acquires spectra in diffuse-reflectance mode, scanning in a Region-Of-Interest (ROI), and having wavelength range from 200 up to 5000 nm. Also, a fuzzy c-means clustering algorithm, i.e., the particular soft-computing algorithm, produces the mapping images. The evaluation of the method was tested on a byzantine painted icon.

Heterogeneously integrated silicon photonics for the mid-infrared and spectroscopic sensing.

PubMed

Chen, Yu; Lin, Hongtao; Hu, Juejun; Li, Mo

2014-07-22

Besides being the foundational material for microelectronics, crystalline silicon has long been used for the production of infrared lenses and mirrors. More recently, silicon has become the key material to achieve large-scale integration of photonic devices for on-chip optical interconnect and signal processing. For optics, silicon has significant advantages: it offers a very high refractive index and is highly transparent in the spectral range from 1.2 to 8 μm. To fully exploit silicon’s superior performance in a remarkably broad range and to enable new optoelectronic functionalities, here we describe a general method to integrate silicon photonic devices on arbitrary foreign substrates. In particular, we apply the technique to integrate silicon microring resonators on mid-infrared compatible substrates for operation in the mid-infrared. These high-performance mid-infrared optical resonators are utilized to demonstrate, for the first time, on-chip cavity-enhanced mid-infrared spectroscopic analysis of organic chemicals with a limit of detection of less than 0.1 ng.

Near-infrared imaging spectroscopy for counterfeit drug detection

NASA Astrophysics Data System (ADS)

Arnold, Thomas; De Biasio, Martin; Leitner, Raimund

2011-06-01

Pharmaceutical counterfeiting is a significant issue in the healthcare community as well as for the pharmaceutical industry worldwide. The use of counterfeit medicines can result in treatment failure or even death. A rapid screening technique such as near infrared (NIR) spectroscopy could aid in the search for and identification of counterfeit drugs. This work presents a comparison of two laboratory NIR imaging systems and the chemometric analysis of the acquired spectroscopic image data. The first imaging system utilizes a NIR liquid crystal tuneable filter and is designed for the investigation of stationary objects. The second imaging system utilizes a NIR imaging spectrograph and is designed for the fast analysis of moving objects on a conveyor belt. Several drugs in form of tablets and capsules were analyzed. Spectral unmixing techniques were applied to the mixed reflectance spectra to identify constituent parts of the investigated drugs. The results show that NIR spectroscopic imaging can be used for contact-less detection and identification of a variety of counterfeit drugs.

Using thermal phase curves to probe the climate of potentially habitable planets

NASA Astrophysics Data System (ADS)

Kataria, Tiffany

2018-01-01

Thermal phase-curve observations probe the variation in emitted flux of a planet with phase, or longitude. When conducted spectroscopically, they allow us to probe the two-dimensional temperature structure in both longitude and altitude, which directly relate to the planet’s circulation and chemistry. In the case of small, potentially habitable exoplanets, spectroscopic phase-curve observations can provide us with direct evidence that the planet is capable of sustaining liquid water from measurements of its brightness temperature, and allow us to distinguish between a ‘airless’ body and one that has an appreciable atmosphere. In this talk I will summarize efforts to characterize exoplanets smaller than Neptune with phase-curve observations and emission spectroscopy using the Spitzer and Hubble Space Telescopes. I will then discuss how these ‘lessons learned’ can be applied to future efforts to characterize potentially habitable planets with phase-curve observations using JWST and future facilities such as the Origins Space Telescope (OST).

Operando x-ray photoelectron emission microscopy for studying forward and reverse biased silicon p-n junctions.

PubMed

Barrett, N; Gottlob, D M; Mathieu, C; Lubin, C; Passicousset, J; Renault, O; Martinez, E

2016-05-01

Significant progress in the understanding of surfaces and interfaces of materials for new technologies requires operando studies, i.e., measurement of chemical, electronic, and magnetic properties under external stimulus (such as mechanical strain, optical illumination, or electric fields) applied in situ in order to approach real operating conditions. Electron microscopy attracts much interest, thanks to its ability to determine semiconductor doping at various scales in devices. Spectroscopic photoelectron emission microscopy (PEEM) is particularly powerful since it combines high spatial and energy resolution, allowing a comprehensive analysis of local work function, chemistry, and electronic structure using secondary, core level, and valence band electrons, respectively. Here we present the first operando spectroscopic PEEM study of a planar Si p-n junction under forward and reverse bias. The method can be used to characterize a vast range of materials at near device scales such as resistive oxides, conducting bridge memories and domain wall arrays in ferroelectrics photovoltaic devices.

Effects of sub-bandgap illumination on electrical properties and detector performances of CdZnTe:In

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Lingyan; Jie, Wanqi, E-mail: jwq@nwpu.edu.cn; Zha, Gangqiang, E-mail: zha-gq@hotmail.com

2014-06-09

The effects of sub-bandgap illumination on electrical properties of CdZnTe:In crystals and spectroscopic performances of the fabricated detectors were discussed. The excitation process of charge carriers through thermal and optical transitions at the deep trap could be described by the modified Shockley-Read-Hall model. The ionization probability of the deep donor shows an increase under illumination, which should be responsible for the variation of electrical properties within CdZnTe bulk materials with infrared (IR) irradiation. By applying Ohm's law, diffusion model and interfacial layer-thermionic-diffusion theory, we obtain the decrease of bulk resistivity and the increase of space charge density in the illuminatedmore » crystals. Moreover, the illumination induced ionization will further contribute to improving carrier transport property and charge collection efficiency. Consequently, the application of IR irradiation in the standard working environment is of great significance to improve the spectroscopic characteristics of CdZnTe radiation detectors.« less

Sub-micron phase coexistence in small-molecule organic thin films revealed by infrared nano-imaging

PubMed Central

Westermeier, Christian; Cernescu, Adrian; Amarie, Sergiu; Liewald, Clemens; Keilmann, Fritz; Nickel, Bert

2014-01-01

Controlling the domain size and degree of crystallization in organic films is highly important for electronic applications such as organic photovoltaics, but suitable nanoscale mapping is very difficult. Here we apply infrared-spectroscopic nano-imaging to directly determine the local crystallinity of organic thin films with 20-nm resolution. We find that state-of-the-art pentacene films (grown on SiO2 at elevated temperature) are structurally not homogeneous but exhibit two interpenetrating phases at sub-micrometre scale, documented by a shifted vibrational resonance. We observe bulk-phase nucleation of distinct ellipsoidal shape within the dominant pentacene thin-film phase and also further growth during storage. A faint topographical contrast as well as X-ray analysis corroborates our interpretation. As bulk-phase nucleation obstructs carrier percolation paths within the thin-film phase, hitherto uncontrolled structural inhomogeneity might have caused conflicting reports about pentacene carrier mobility. Infrared-spectroscopic nano-imaging of nanoscale polymorphism should have many applications ranging from organic nanocomposites to geologic minerals. PMID:24916130

New Insights on the White Dwarf Luminosity and Mass Functions from the LSS-GAC Survey

NASA Astrophysics Data System (ADS)

Rebassa-Mansergas, Alberto; Liu, Xiaowei; Cojocaru, Ruxandra; Torres, Santiago; García–Berro, Enrique; Yuan, Haibo; Huang, Yang; Xiang, Maosheng

2015-06-01

The white dwarf (WD) population observed in magnitude-limited surveys can be used to derive the luminosity function (LF) and mass function (MF), once the corresponding volume corrections are employed. However, the WD samples from which the observational LFs and MFs are built are the result of complicated target selection algorithms. Thus, it is difficult to quantify the effects of the observational biases on the observed functions. The LAMOST (Large sky Area Multi-Object fiber Spectroscopic Telescope) spectroscopic survey of the Galactic anti-center (LSS-GAC) has well-defined selection criteria. This is a noticeable advantage over previous surveys. Here we derive the WD LF and MF of the LSS-GAC, and use a Monte Carlo code to simulate the WD population in the Galactic anti-center. We apply the well-defined LSS-GAC selection criteria to the simulated populations, taking into account all observational biases, and perform the first meaningful comparison between the simulated WD LFs and MFs and the observed ones.

Classification of inflammatory bowel diseases by means of Raman spectroscopic imaging of epithelium cells

NASA Astrophysics Data System (ADS)

Bielecki, Christiane; Bocklitz, Thomas W.; Schmitt, Michael; Krafft, Christoph; Marquardt, Claudio; Gharbi, Akram; Knösel, Thomas; Stallmach, Andreas; Popp, Juergen

2012-07-01

We report on a Raman microspectroscopic characterization of the inflammatory bowel diseases (IBD) Crohn's disease (CD) and ulcerative colitis (UC). Therefore, Raman maps of human colon tissue sections were analyzed by utilizing innovative chemometric approaches. First, support vector machines were applied to highlight the tissue morphology (=Raman spectroscopic histopathology). In a second step, the biochemical tissue composition has been studied by analyzing the epithelium Raman spectra of sections of healthy control subjects (n=11), subjects with CD (n=14), and subjects with UC (n=13). These three groups exhibit significantly different molecular specific Raman signatures, allowing establishment of a classifier (support-vector-machine). By utilizing this classifier it was possible to separate between healthy control patients, patients with CD, and patients with UC with an accuracy of 98.90%. The automatic design of both classification steps (visualization of the tissue morphology and molecular classification of IBD) paves the way for an objective clinical diagnosis of IBD by means of Raman spectroscopy in combination with chemometric approaches.

The Incomplete Conditional Stellar Mass Function: Unveiling the Stellar Mass Functions of Galaxies at 0.1 < Z < 0.8 from BOSS Observations

NASA Astrophysics Data System (ADS)

Guo, Hong; Yang, Xiaohu; Lu, Yi

2018-05-01

We propose a novel method to constrain the missing fraction of galaxies using galaxy clustering measurements in the galaxy conditional stellar mass function (CSMF) framework, which is applicable to surveys that suffer significantly from sample selection effects. The clustering measurements, which are not sensitive to the random sampling (missing fraction) of galaxies, are widely used to constrain the stellar–halo mass relation (SHMR). By incorporating a missing fraction (incompleteness) component into the CSMF model (ICSMF), we use the incomplete stellar mass function and galaxy clustering to simultaneously constrain the missing fractions and the SHMRs. Tests based on mock galaxy catalogs with a few typical missing fraction models show that this method can accurately recover the missing fraction and the galaxy SHMR, hence providing us with reliable measurements of the galaxy stellar mass functions. We then apply it to the Baryon Oscillation Spectroscopic Survey (BOSS) over the redshift range of 0.1 < z < 0.8 for galaxies of M * > 1011 M ⊙. We find that the sample completeness for BOSS is over 80% at z < 0.6 but decreases at higher redshifts to about 30%. After taking these completeness factors into account, we provide accurate measurements of the stellar mass functions for galaxies with {10}11 {M}ȯ < {M}* < {10}12 {M}ȯ , as well as the SHMRs, over the redshift range 0.1 < z < 0.8 in this largest galaxy redshift survey.

Sunlight Induced Preparation of Functionalized Gold Nanoparticles as Recyclable Colorimetric Dual Sensor for Aluminum and Fluoride in Water.

PubMed

Kumar, Anshu; Bhatt, Madhuri; Vyas, Gaurav; Bhatt, Shreya; Paul, Parimal

2017-05-24

A sunlight induced simple green route has been developed for the synthesis of polyacrylate functionalized gold nanoparticles (PAA-AuNPs), in which poly(acrylic acid) functions as a reducing as well as stabilizing agent. This material has been characterized on the basis of spectroscopic and microscopic studies; it exhibited selective colorimetric detection of Al 3+ in aqueous media, and the Al 3+ induced aggregated PAA-AuNPs exhibited detection of F - with sharp color change and high selectivity and sensitivity out of a large number of metal ions and anions tested. The mechanistic study revealed that, for Al 3+ , the color change is due to a shift of the SPR band because of the Al 3+ induced aggregation of PAA-AuNPs, whereas for F - , the reverse color change (blue to red) with return of the SPR band to its original position is due to dispersion of aggregated PAA-AuNPs, as F - removes Al 3+ from the aggregated species by complex formation. Only concentration-dependent fluoride ion can prevent Al 3+ from aggregating PAA-AuNPs. The method is successfully used for the detection of F - in water collected from various sources by the spiking method, in toothpastes of different brands by the direct method. The solid Al 3+ -PAA-AuNPs were isolated, adsorbed on ZIF@8 (zeolitic imidazolate framework) and on a cotton strip, and applied as solid sensing material for detection of F - in aqueous media.

Vibrational sum frequency generation (SFG) spectroscopic study of crystalline cellulose in biomass

NASA Astrophysics Data System (ADS)

Kim, Seong H.; Lee, Christopher M.; Kafle, Kabindra; Park, Yong Bum; Xi, Xiaoning

2013-09-01

The noncentrosymmetry requirement of sum frequency generation (SFG) spectroscopy allows selective detection of crystalline cellulose in plant cell walls and lignocellulose biomass without spectral interferences from hemicelluloses and lignin. In addition, the phase synchronization requirement of the SFG process allows noninvasive investigation of spatial arrangement of crystalline cellulose microfibrils in the sample. This paper reviews how these principles are applied to reveal structural information of crystalline cellulose in plant cell walls and biomass.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weiss, Paul

Spectroscopic imaging tools and methods, based on scanning tunneling microscopes (STMs), are being developed and applied to examine buried layers and interfaces with ultrahigh resolution. These new methods measure buried contacts, molecule-substrate bonds, buried dipoles in molecular layers, and key structural aspects of adsorbed molecules, such as tilt angles. We are developing the ability to locate lateral projections of molecular parts as a means of determining the structures of molecular layers. We are developing the ability to measure the orientation of buried functionality.

Ultrafast Spectroscopic Noninvasive Probe of Vertical Carrier Transport in Heterostructure Devices (Second year of three year progress report)

DTIC Science & Technology

2014-10-01

properties in Army-relevant semiconductor materials and optoelectronic ( OE ) devices by developing and applying ultrafast optical spectroscopy techniques...met our Q6 through Q8 goals of incorporating electrical testing capabilities into our system, investigating OE devices under operating conditions...extending the capabilities of our system into the IR range, and investigating new OE devices. We have made significant progress towards our Q5 goal of

Ti:sapphire - A theoretical assessment for its spectroscopy

NASA Astrophysics Data System (ADS)

Da Silva, A.; Boschetto, D.; Rax, J. M.; Chériaux, G.

2017-03-01

This article tries to theoretically compute the stimulated emission cross-sections when we know the oscillator strength of a broad material class (dielectric crystals hosting metal-transition impurity atoms). We apply the present approach to Ti:sapphire and check it by computing some emission cross-section curves for both π and σ polarizations. We also set a relationship between oscillator strength and radiative lifetime. Such an approach will allow future parametric studies for Ti:sapphire spectroscopic properties.

A Framework for Evaluating Science and Technology Electronic Reference Books: A Comparison of Five Platforms in Chemistry

ERIC Educational Resources Information Center

Lafferty, Meghan

2009-01-01

This article examines what is desirable in online reference books in science and technology and outlines a framework for evaluating their interfaces. The framework considers factors unique to these subject areas like chemical structures and numerical data. Criteria in three categories, navigability, searchability, and results, were applied to five…

Analyzing Electronic Question/Answer Services: Framework and Evaluations of Selected Services.

ERIC Educational Resources Information Center

White, Marilyn Domas, Ed.

This report develops an analytical framework based on systems analysis for evaluating electronic question/answer or AskA services operated by a wide range of types of organizations, including libraries. Version 1.0 of this framework was applied in June 1999 to a selective sample of 11 electronic question/answer services, which cover a range of…

A Competence-Based Science Learning Framework Illustrated through the Study of Natural Hazards and Disaster Risk Reduction

ERIC Educational Resources Information Center

Oyao, Sheila G.; Holbrook, Jack; Rannikmäe, Miia; Pagunsan, Marmon M.

2015-01-01

This article proposes a competence-based learning framework for science teaching, applied to the study of "big ideas", in this case to the study of natural hazards and disaster risk reduction (NH&DRR). The framework focuses on new visions of competence, placing emphasis on nurturing connectedness and behavioral actions toward…

Evaluating Public Spending: A Framework of Public Expenditure Reviews. World Bank Discussion Papers No. 323.

ERIC Educational Resources Information Center

Pradhan, Sanjay

This paper presents a framework for evaluating the level and composition of public expenditures, illustrated by sectoral and country examples. The paper illustrates how this framework can be applied to analyzing broad allocations of spending within and across sectors, drawing upon some key findings and country examples from major sectors (health,…

Teachers' Knowing How to Use Technology: Exploring a Conceptual Framework for Purposeful Learning Activity

ERIC Educational Resources Information Center

Fisher, Tony; Denning, Tim; Higgins, Chris; Loveless, Avril

2012-01-01

This article describes a project to apply and validate a conceptual framework of clusters of purposeful learning activity involving ICT tools. The framework, which is based in a socio-cultural perspective, is described as "DECK", and comprises the following major categories of the use of digital technologies to support learning:…

Should We Use a Capital Framework to Understand Culture? Applying Cultural Capital to Communities of Color

ERIC Educational Resources Information Center

Hinton, Kip Austin

2015-01-01

Social science research on communities of color has long been shaped by theories of social and cultural capital. This article is a hermeneutic reading of metaphorical capital frameworks, including community cultural wealth and funds of knowledge. Financial capital, the basis of these frameworks, is premised on unequal exchange. Money only becomes…

An Assessment of External Organizational Marketing at Naval Aviation Depot (NADEP) North Island

DTIC Science & Technology

2005-12-01

organizational marketing. In his book "A Framework for Marketing Management," marketing expert Philip Kotler addresses marketing as it applies to...3 Kotler , Philip , A Framework for Marketing Management (Second Edition), Pearson Education, Inc...56 Kotler , Philip , A Framework for Marketing Management (Second Edition), Pearson Education, Inc. 2003. 64 strengthening its

75 FR 63721 - Fisheries of the Northeastern United States; Atlantic Sea Scallop Fishery; Framework Adjustment...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-18

... these errors. DATES: Effective October 18, 2010. FOR FURTHER INFORMATION CONTACT: Emily Bryant, Fishery... incurred prior to Framework 21's effectiveness would be applied to FY 2011 allocations. NMFS received one...) and final rules to implement Framework 21. Classification Pursuant to 5 U.S.C. 553(b)(B), the...

Developing Interventions to Change Recycling Behaviors: A Case Study of Applying Behavioral Science

ERIC Educational Resources Information Center

Gainforth, Heather L.; Sheals, Kate; Atkins, Lou; Jackson, Richard; Michie, Susan

2016-01-01

The Theoretical Domains Framework (TDF) and the Behavior Change Wheel (BCW) are frameworks that can be used to develop recycling interventions. The aim of this study was to demonstrate the utility of these frameworks for developing recycling interventions. 20 semistructured interviews with university building users were analyzed using the TDF and…

A Conceptual Framework for Error Remediation with Multiple External Representations Applied to Learning Objects

ERIC Educational Resources Information Center

Leite, Maici Duarte; Marczal, Diego; Pimentel, Andrey Ricardo; Direne, Alexandre Ibrahim

2014-01-01

This paper presents the application of some concepts of Intelligent Tutoring Systems (ITS) to elaborate a conceptual framework that uses the remediation of errors with Multiple External Representations (MERs) in Learning Objects (LO). To this is demonstrated a development of LO for teaching the Pythagorean Theorem through this framework. This…

The Influence of Social Background on Participation in Adult Education:Applying the Cultural Capital Framework

ERIC Educational Resources Information Center

Cincinnato, Sebastiano; De Wever, Bram; Van Keer, Hilde; Valcke, Martin

2016-01-01

In this article, we address the issue of participation in adult education building on the cultural capital framework. This theoretical framework suggests that (educational) practices are affected by one's social background and, more precisely, by the cultural resources handed down in the family context. To examine the validity of this theoretical…

Stokes Profile Compression Applied to VSM Data

NASA Astrophysics Data System (ADS)

Toussaint, W. A.; Henney, C. J.; Harvey, J. W.

2012-02-01

The practical details of applying the Expansion in Hermite Functions (EHF) method to compression of full-disk full-Stokes solar spectroscopic data from the SOLIS/VSM instrument are discussed in this paper. The algorithm developed and discussed here preserves the 630.15 and 630.25 nm Fe i lines, along with the local continuum and telluric lines. This compression greatly reduces the amount of space required to store these data sets while maintaining the quality of the data, allowing these observations to be archived and made publicly available with limited bandwidth. Applying EHF to the full-Stokes profiles and saving the coefficient files with Rice compression reduces the disk space required to store these observations by a factor of 20, while maintaining the quality of the data and with a total compression time only 35% slower than the standard gzip (GNU zip) compression.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anthony, Stephen

The Sandia hyperspectral upper-bound spectrum algorithm (hyper-UBS) is a cosmic ray despiking algorithm for hyperspectral data sets. When naturally-occurring, high-energy (gigaelectronvolt) cosmic rays impact the earth’s atmosphere, they create an avalanche of secondary particles which will register as a large, positive spike on any spectroscopic detector they hit. Cosmic ray spikes are therefore an unavoidable spectroscopic contaminant which can interfere with subsequent analysis. A variety of cosmic ray despiking algorithms already exist and can potentially be applied to hyperspectral data matrices, most notably the upper-bound spectrum data matrices (UBS-DM) algorithm by Dongmao Zhang and Dor Ben-Amotz which served as themore » basis for the hyper-UBS algorithm. However, the existing algorithms either cannot be applied to hyperspectral data, require information that is not always available, introduce undesired spectral bias, or have otherwise limited effectiveness for some experimentally relevant conditions. Hyper-UBS is more effective at removing a wider variety of cosmic ray spikes from hyperspectral data without introducing undesired spectral bias. In addition to the core algorithm the Sandia hyper-UBS software package includes additional source code useful in evaluating the effectiveness of the hyper-UBS algorithm. The accompanying source code includes code to generate simulated hyperspectral data contaminated by cosmic ray spikes, several existing despiking algorithms, and code to evaluate the performance of the despiking algorithms on simulated data.« less

Novel Semi-Parametric Algorithm for Interference-Immune Tunable Absorption Spectroscopy Gas Sensing

PubMed Central

Michelucci, Umberto; Venturini, Francesca

2017-01-01

One of the most common limits to gas sensor performance is the presence of unwanted interference fringes arising, for example, from multiple reflections between surfaces in the optical path. Additionally, since the amplitude and the frequency of these interferences depend on the distance and alignment of the optical elements, they are affected by temperature changes and mechanical disturbances, giving rise to a drift of the signal. In this work, we present a novel semi-parametric algorithm that allows the extraction of a signal, like the spectroscopic absorption line of a gas molecule, from a background containing arbitrary disturbances, without having to make any assumption on the functional form of these disturbances. The algorithm is applied first to simulated data and then to oxygen absorption measurements in the presence of strong fringes.To the best of the authors’ knowledge, the algorithm enables an unprecedented accuracy particularly if the fringes have a free spectral range and amplitude comparable to those of the signal to be detected. The described method presents the advantage of being based purely on post processing, and to be of extremely straightforward implementation if the functional form of the Fourier transform of the signal is known. Therefore, it has the potential to enable interference-immune absorption spectroscopy. Finally, its relevance goes beyond absorption spectroscopy for gas sensing, since it can be applied to any kind of spectroscopic data. PMID:28991161

Resonating group method as applied to the spectroscopy of α-transfer reactions

NASA Astrophysics Data System (ADS)

Subbotin, V. B.; Semjonov, V. M.; Gridnev, K. A.; Hefter, E. F.

1983-10-01

In the conventional approach to α-transfer reactions the finite- and/or zero-range distorted-wave Born approximation is used in liaison with a macroscopic description of the captured α particle in the residual nucleus. Here the specific example of 16O(6Li,d)20Ne reactions at different projectile energies is taken to present a microscopic resonating group method analysis of the α particle in the final nucleus (for the reaction part the simple zero-range distorted-wave Born approximation is employed). In the discussion of suitable nucleon-nucleon interactions, force number one of the effective interactions presented by Volkov is shown to be most appropriate for the system considered. Application of the continuous analog of Newton's method to the evaluation of the resonating group method equations yields an increased accuracy with respect to traditional methods. The resonating group method description induces only minor changes in the structures of the angular distributions, but it does serve its purpose in yielding reliable and consistent spectroscopic information. NUCLEAR STRUCTURE 16O(6Li,d)20Ne; E=20 to 32 MeV; calculated B(E2); reduced widths, dσdΩ extracted α-spectroscopic factors. ZRDWBA with microscope RGM description of residual α particle in 20Ne; application of continuous analog of Newton's method; tested and applied Volkov force No. 1; direct mechanism.

Effect of maleic anhydride pretreatment on tensile bond strength of a silicone soft liner to a denture base polymer.

PubMed

Demir, Hakan; Soygun, Koray; Dogan, Arife; Keskin, Selda; Dogan, Orhan Murat; Bolayir, Giray

2011-10-01

To determine the effect of resin surface treatment with dissolved maleic anhydride in butanone added into primer on the tensile bond strength between an acrylic denture base resin and a silicone soft liner. To test tensile bond strength, standard dumbbell-shaped acrylic specimens were prepared. Five experimental groups, including the control, were tested (n = 5). Maleic anhydride solutions prepared in butanone at concentrations of 1%, 5%, 10% or 20% were then mixed with 1 ml of Primo adhesive and the mixtures were applied onto the resin bonding surfaces. Silicone liner material was applied to resin surfaces in the conventional manner. Tensile bond strength of the specimens was measured in a universal testing machine. Fractured surfaces were observed under the scanning electron microscope, and resulting chemical changes with the solutions used were analyzed spectroscopically. The highest bond strength value was obtained for the group treated with 5% maleic anhydride (2.53 ± 0.48 MPa); the lowest value was for the group treated with 20% maleic anhydride (1.59 ± 0.29 MPa). Mixed failure was the dominant type seen in the experimental groups. Spectroscopic analysis showed the interaction of the anhydride carbonyl groups with the Primo primer. The treatment of resin surfaces with maleic anhydride added to Primo adhesive effectively increased bond strength between silicone soft liner and denture base resin.

Capturing latent fingerprints from metallic painted surfaces using UV-VIS spectroscope

NASA Astrophysics Data System (ADS)

Makrushin, Andrey; Scheidat, Tobias; Vielhauer, Claus

2015-03-01

In digital crime scene forensics, contactless non-destructive detection and acquisition of latent fingerprints by means of optical devices such as a high-resolution digital camera, confocal microscope, or chromatic white-light sensor is the initial step prior to destructive chemical development. The applicability of an optical sensor to digitalize latent fingerprints primarily depends on reflection properties of a substrate. Metallic painted surfaces, for instance, pose a problem for conventional sensors which make use of visible light. Since metallic paint is a semi-transparent layer on top of the surface, visible light penetrates it and is reflected off of the metallic flakes randomly disposed in the paint. Fingerprint residues do not impede light beams making ridges invisible. Latent fingerprints can be revealed, however, using ultraviolet light which does not penetrate the paint. We apply a UV-VIS spectroscope that is capable of capturing images within the range from 163 to 844 nm using 2048 discrete levels. We empirically show that latent fingerprints left behind on metallic painted surfaces become clearly visible within the range from 205 to 385 nm. Our proposed streakiness score feature determining the proportion of a ridge-valley pattern in an image is applied for automatic assessment of a fingerprint's visibility and distinguishing between fingerprint and empty regions. The experiments are carried out with 100 fingerprint and 100 non-fingerprint samples.

A developmental-psychobiological approach to developmental neuropsychology.

PubMed

Michel, G F

2001-01-01

Although both developmental psychobiology and developmental neuropsychology examine the interface between biological and psychological processes, they differ in conceptual framework. This article argues for the incorporation into developmental neuropsychology of certain aspects of the conceptual framework of developmental psychobiology. Three principles of dynamic psychobiological interaction are described and applied to four issues in neuropsychology (handedness, sex differences in behavior, critical periods, and modularity of structure-function relations). Then, it is proposed that developmental psychobiology can make four direct contributions to developmental neuropsychology. Finally, it is argued that the value of the conceptual framework provided by developmental psychobiology depends, in part, on how well it translates into procedures that can be applied in the clinical settings of the developmental neuropsychologist.

The RE-AIM Framework: A Systematic Review of Use Over Time

PubMed Central

Shoup, Jo Ann; Glasgow, Russell E.

2013-01-01

We provided a synthesis of use, summarized key issues in applying, and highlighted exemplary applications in the Reach, Effectiveness, Adoption, Implementation, and Maintenance (RE-AIM) framework. We articulated key RE-AIM criteria by reviewing the published literature from 1999 to 2010 in several databases to describe the application and reporting on various RE-AIM dimensions. After excluding nonempirical articles, case studies, and commentaries, 71 articles were identified. The most frequent publications were on physical activity, obesity, and disease management. Four articles reported solely on 1 dimension compared with 44 articles that reported on all 5 dimensions of the framework. RE-AIM was broadly applied, but several criteria were not reported consistently. PMID:23597377

Implications of a framework for student reasoning in an interview

NASA Astrophysics Data System (ADS)

Gray, Kara E.; Hrepic, Zdeslav; Itza-Ortiz, Salomon F.; Allbaugh, Alicia R.; Engelhardt, Paula V.; Rebello, N. Sanjay; Zollman, Dean A.

2004-09-01

We discuss the implications of a framework to characterize student reasoning in an interview and its underpinnings in cognitive psychology. Our framework, described in a previous paper in these Proceedings, enables a researcher to identify various cognitive elements used by a student during an interview. Our thesis is that this framework can help identify reasoning paths used by the students. We discuss how this framework can be applied to both a coarse and fine grained analysis of reasoning and how it can be used to infer a student's implicit reasoning processes.

A Holistic Theoretical Approach to Intellectual Disability: Going Beyond the Four Current Perspectives.

PubMed

Schalock, Robert L; Luckasson, Ruth; Tassé, Marc J; Verdugo, Miguel Angel

2018-04-01

This article describes a holistic theoretical framework that can be used to explain intellectual disability (ID) and organize relevant information into a usable roadmap to guide understanding and application. Developing the framework involved analyzing the four current perspectives on ID and synthesizing this information into a holistic theoretical framework. Practices consistent with the framework are described, and examples are provided of how multiple stakeholders can apply the framework. The article concludes with a discussion of the advantages and implications of a holistic theoretical approach to ID.

Electronic Chemical Potentials of Porous Metal–Organic Frameworks

PubMed Central

2014-01-01

The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal–organic frameworks this quantity is hitherto unknown. We present a general approach for determining the vacuum level of porous metal–organic frameworks and apply it to obtain the first ionization energy for six prototype materials including zeolitic, covalent, and ionic frameworks. This approach for valence band alignment can explain observations relating to the electrochemical, optical, and electrical properties of porous frameworks. PMID:24447027

Application of the Metal-Organic Framework [Eu(BTC)] as a Luminescent Marker for Gunshot Residues: A Synthesis, Characterization, and Toxicity Study.

PubMed

Lucena, Marcella A M; Oliveira, Marina F L; Arouca, Aline M; Talhavini, Márcio; Ferreira, Eduardo A; Alves, Severino; Veiga-Souza, Fabiane H; Weber, Ingrid T

2017-02-08

The 3D metal-organic framework (MOF) [Eu(BTC)] (where BTC = trimesic acid) was synthesized in 20 min by a microwave-assisted hydrothermal method with a yield of 89%. A structural and spectroscopic study, performed by X-ray diffraction, thermogravimetry, and photoluminescence spectroscopy, showed that this framework has high crystallinity, thermal stability, and luminescence. This MOF had a red-orange luminescence when excited with ultraviolet (UV) radiation (λ = 254 nm) and a high potential for use as a luminescent marker for gunshot residues (GSR). When added to 9 mm nontoxic ammunition, it greatly improved quality of the crime scene investigation, allowing for direct visualization of the luminescent GSR on the shooter's hand and firearm and at the firing range using only a portable UV lamp. The marked luminescent GSR was easily collected and characterized by nondestructive techniques, including with a Video Spectral Comparator and scanning electron microscopy/energy-dispersive spectroscopy, wherein the presence of Eu 3+ ions was confirmed. Furthermore, the oral acute toxicity of this MOF was assessed in adult female Wistar rats using the Organisation for Economic Cooperation and Development 423 guidelines. This study classified the MOF [Eu(BTC)] in a less toxic Globally Harmonized System category (category 5), with a LD 50 (lethal dose) of 5000 mg/kg, ensuring a wide security range for its application.

On the dielectric and optical properties of surface-anchored metal-organic frameworks: A study on epitaxially grown thin films

NASA Astrophysics Data System (ADS)

Redel, Engelbert; Wang, Zhengbang; Walheim, Stefan; Liu, Jinxuan; Gliemann, Hartmut; Wöll, Christof

2013-08-01

We determine the optical constants of two highly porous, crystalline metal-organic frameworks (MOFs). Since it is problematic to determine the optical constants for the standard powder modification of these porous solids, we instead use surface-anchored metal-organic frameworks (SURMOFs). These MOF thin films are grown using liquid phase epitaxy (LPE) on modified silicon substrates. The produced SURMOF thin films exhibit good optical properties; these porous coatings are smooth as well as crack-free, they do not scatter visible light, and they have a homogenous interference color over the entire sample. Therefore, spectroscopic ellipsometry (SE) can be used in a straightforward fashion to determine the corresponding SURMOF optical properties. After careful removal of the solvent molecules used in the fabrication process as well as the residual water adsorbed in the voids of this highly porous solid, we determine an optical constant of n = 1.39 at a wavelength of 750 nm for HKUST-1 (stands for Hong Kong University of Science and Technology-1; and was first discovered there) or [Cu3(BTC)2]. After exposing these SURMOF thin films to moisture/EtOH atmosphere, the refractive index (n) increases to n = 1.55-1.6. This dependence of the optical properties on water/EtOH adsorption demonstrates the potential of such SURMOF materials for optical sensing.

Hazardous Wastes: A Risk Benefit Framework Applied to Cadmium and Asbestos (1977)

EPA Pesticide Factsheets

This study develops a decision framework for evaluating hazardous waste standards in terms of social risks and product benefits. The analysis focuses of cadmium and asbestos as examples of land waste disposal problems.

Application of the Technological Pedagogical Content Knowledge framework in integrating an educational EMR into health informatics education.

PubMed

Bassi, Jesdeep; Kushniruk, Andre W; Borycki, Elizabeth M

2013-01-01

The discipline of health informatics is highly immersed in information technology, specifically health information systems. Students graduating from Bachelor degree programs in health informatics are expected to be familiar with a variety of systems upon entering the workforce. The adoption of systems like electronic medical records is on the rise across Canada, therefore it would be highly beneficial for students to have exposure to such systems in their coursework. While some individual instructors have done this to some extent on an ad hoc basis, formal strategies for EMR integration do not exist. A prominent framework for technology integration in learning that has been applied in many scientific disciplines is the Technological Pedagogical Content Knowledge (TPCK) framework. This paper describes how TPCK was used and applied as the guiding conceptual framework for exploring the integration of an educational EMR into undergraduate health informatics education.

A geometrical approach to control and controllability of nonlinear dynamical networks

PubMed Central

Wang, Le-Zhi; Su, Ri-Qi; Huang, Zi-Gang; Wang, Xiao; Wang, Wen-Xu; Grebogi, Celso; Lai, Ying-Cheng

2016-01-01

In spite of the recent interest and advances in linear controllability of complex networks, controlling nonlinear network dynamics remains an outstanding problem. Here we develop an experimentally feasible control framework for nonlinear dynamical networks that exhibit multistability. The control objective is to apply parameter perturbation to drive the system from one attractor to another, assuming that the former is undesired and the latter is desired. To make our framework practically meaningful, we consider restricted parameter perturbation by imposing two constraints: it must be experimentally realizable and applied only temporarily. We introduce the concept of attractor network, which allows us to formulate a quantifiable controllability framework for nonlinear dynamical networks: a network is more controllable if the attractor network is more strongly connected. We test our control framework using examples from various models of experimental gene regulatory networks and demonstrate the beneficial role of noise in facilitating control. PMID:27076273

Interpreter of maladies: redescription mining applied to biomedical data analysis.

PubMed

Waltman, Peter; Pearlman, Alex; Mishra, Bud

2006-04-01

Comprehensive, systematic and integrated data-centric statistical approaches to disease modeling can provide powerful frameworks for understanding disease etiology. Here, one such computational framework based on redescription mining in both its incarnations, static and dynamic, is discussed. The static framework provides bioinformatic tools applicable to multifaceted datasets, containing genetic, transcriptomic, proteomic, and clinical data for diseased patients and normal subjects. The dynamic redescription framework provides systems biology tools to model complex sets of regulatory, metabolic and signaling pathways in the initiation and progression of a disease. As an example, the case of chronic fatigue syndrome (CFS) is considered, which has so far remained intractable and unpredictable in its etiology and nosology. The redescription mining approaches can be applied to the Centers for Disease Control and Prevention's Wichita (KS, USA) dataset, integrating transcriptomic, epidemiological and clinical data, and can also be used to study how pathways in the hypothalamic-pituitary-adrenal axis affect CFS patients.

Roman coloured and opaque glass: a chemical and spectroscopic study

NASA Astrophysics Data System (ADS)

Arletti, R.; Dalconi, M. C.; Quartieri, S.; Triscari, M.; Vezzalini, G.

2006-05-01

This work reports the results of an archaeometrical investigation of opaque Roman glass and is mainly focussed on the role of configuration and oxidation state of copper on the colour and opacity of red and green opaque finds (mosaic tesserae, game counters, and glass artefacts) from Sicily and Pompeii excavations. The glass fragments were characterised by EMPA, SEM-EDS, TEM, and XRPD analyses and the copper local environment was investigated using X-ray absorption spectroscopy. The analyses of high-resolution Cu-K edge XANES and EXAFS spectra suggest that, in red samples, copper is present as monovalent cations coordinated to the oxygen atoms of the glass framework, accompanied by metallic clusters. In green samples all the copper cations are incorporated in the glass matrix.

Controlling the light shift of the CPT resonance by modulation technique

NASA Astrophysics Data System (ADS)

Tsygankov, E. A.; Petropavlovsky, S. V.; Vaskovskaya, M. I.; Zibrov, S. A.; Velichansky, V. L.; Yakovlev, V. P.

2017-12-01

Motivated by recent developments in atomic frequency standards employing the effect of coherent population trapping (CPT), we propose a theoretical framework for the frequency modulation spectroscopy of the CPT resonances. Under realistic assumptions we provide simple yet non-trivial analytical formulae for the major spectroscopic signals such as the CPT resonance line and the in-phase/quadrature responses. We discuss the influence of the light shift and, in particular, derive a simple expression for the displacement of the resonance as a function of modulation index. The performance of the model is checked against numerical simulations, the agreement is good to perfect. The obtained results can be used in more general models accounting for light absorption in the thick optical medium.

Rotational spectrum of 14N 2 · H 35Cl and 14N 2 · H 37Cl: electric field gradients at the nitrogen nuclei

NASA Astrophysics Data System (ADS)

Kisiel, Z.; Pszczólkowski, L.; Fowler, P. W.; Legon, A. C.

1997-09-01

Rotational spectra of the most abundant isotopic species of the weakly bound dimer formed between dinitrogen and hydrogen chloride were investigated. Spectroscopic constants for 14N 2 · H 37Cl were determined for the first time and those for 14N 2 · H 35Cl improved. Analysis of observed nuclear quadrupole spliting patterns within the framework of coupling of three nonequivalent nuclear spins allowed determination of splitting constants for both nuclei in the complexed dinitrogen molecule. Electric field gradient calculations at the SCF supermolecule level for the dimer are presented and account for the observed values of the nitrogen splitting constants.

The evolution of galaxies

NASA Technical Reports Server (NTRS)

Gunn, J. E.

1982-01-01

The recent observational evidence on the evolution of galaxies is reviewed and related to the framework of current ideas for galaxy formation from primordial density fluctuations. Recent strong evidence for the evolution of the stellar population in ellipticals is presented, as well as evidence that not all ellipticals behave as predicted by any simple theory. The status of counts of faint galaxies and the implications for the evolution of spirals is discussed, together with a discussion of recent work on the redshift distribution of galaxies at faint magnitudes and a spectroscopic investigation of the Butcher-Oemler blue cluster galaxies. Finally a new picture for the formation and evolution of disk galaxies which may explain most of the features of the Hubble sequence is outlined.

Discovery of a New Wolf-Rayet Star Using SAGE-LMC

NASA Astrophysics Data System (ADS)

Gvaramadze, V. V.; Chené, A.-N.; Kniazev, A. Y.; Schnurr, O.

2012-12-01

We report the first-ever discovery of an extragalactic Wolf-Rayet (WR) star with Spitzer. A new WR star in the Large Magellanic Cloud (LMC) was revealed via detection of its circumstellar shell using 24 μm images obtained in the framework of the Spitzer Survey of the Large Magellanic Cloud (SAGE-LMC). Subsequent spectroscopic observations with the Gemini South resolved the central star in two components, one of which is a WN3b+abs star, while the second one is a B0 V star. We consider the lopsided brightness distribution over the circumstellar shell as an indication that the WR star is a runaway and use this interpretation to identify a possible parent cluster of the star.

A framework for analysis of research risks and benefits to participants in standard of care pragmatic clinical trials.

PubMed

Chen, Stephanie C; Kim, Scott Yh

2016-12-01

Standard of care pragmatic clinical trials that compare treatments already in use could improve care and reduce costs, but there is considerable debate about the research risks of standard of care pragmatic clinical trials and how to apply informed consent regulations to such trials. We sought to develop a framework integrating the insights from opposing sides of the debate. We developed a formal risk-benefit analysis framework for standard of care pragmatic clinical trials and then applied it to key provisions of the US federal regulations. Our formal framework for standard of care pragmatic clinical trial risk-benefit analysis takes into account three key considerations: the ex ante estimates of risks and benefits of the treatments to be compared in a standard of care pragmatic clinical trial, the allocation ratios of treatments inside and outside such a trial, and the significance of some participants receiving a different treatment inside a trial than outside the trial. The framework provides practical guidance on how the research ethics regulations on informed consent should be applied to standard of care pragmatic clinical trials. Our proposed formal model makes explicit the relationship between the concepts used by opposing sides of the debate about the research risks of standard of care pragmatic clinical trials and can be used to clarify the implications for informed consent. © The Author(s) 2016.

Assessing the feasibility of native fish reintroductions: a framework applied to threatened bull trout

USGS Publications Warehouse

Dunham, Jason B.; Gallo, Kirsten; Shively, Dan; Allen, Chris; Goehring, Brad

2011-01-01

Translocations to recover native fishes have resulted in mixed success. One reason for the failure of these actions is inadequate assessments of their feasibility prior to implementation. Here, we provide a framework developed to assess the feasibility of one type of translocation-reintroduction. The framework was founded on two simple components of feasibility: the potential for recipient habitats to support a reintroduction and the potential of available donor populations to support a reintroduction. Within each component, we developed a series of key questions. The final assessment was based on a scoring system that incorporated consideration of uncertainty in available information. The result was a simple yet transparent system for assessing reintroduction feasibility that can be rapidly applied in practice. We applied this assessment framework to the potential reintroduction of threatened bull trout Salvelinus confluentus into the Clackamas River, Oregon. In this case, the assessment suggested that the degree of feasibility for reintroduction was high based on the potential of recipient habitats and available donor populations. The assessment did not provide a comprehensive treatment of all possible factors that would drive an actual decision to implement a reintroduction,

A Framework Applied Three Ways: Responsive Methods of Co-Developing and Implementing Community Science Solutions for Local Impact

NASA Astrophysics Data System (ADS)

Goodwin, M.; Pandya, R.; Udu-gama, N.; Wilkins, S.

2017-12-01

While one-size-fits all may work for most hats, it rarely does for communities. Research products, methods and knowledge may be usable at a local scale, but applying them often presents a challenge due to issues like availability, accessibility, awareness, lack of trust, and time. However, in an environment with diminishing federal investment in issues related climate change, natural hazards, and natural resource use and management, the ability of communities to access and leverage science has never been more urgent. Established, yet responsive frameworks and methods can help scientists and communities work together to identify and address specific challenges and leverage science to make a local impact. Through the launch of over 50 community science projects since 2013, the Thriving Earth Exchange (TEX) has created a living framework consisting of a set of milestones by which teams of scientists and community leaders navigate the challenges of working together. Central to the framework are context, trust, project planning and refinement, relationship management and community impact. We find that careful and respectful partnership management results in trust and an open exchange of information. Community science partnerships grounded in local priorities result in the development and exchange of stronger decision-relevant tools, resources and knowledge. This presentation will explore three methods TEX uses to apply its framework to community science partnerships: cohort-based collaboration, online dialogues, and one-on-one consultation. The choice of method should be responsive to a community's needs and working style. For example, a community may require customized support, desire the input and support of peers, or require consultation with multiple experts before deciding on a course of action. Knowing and applying the method of engagement best suited to achieve the community's objectives will ensure that the science is most effectively translated and applied.

An Epistemological Analysis of the Evolution of Didactical Activities in Teaching-Learning Sequences: The Case of Fluids. Special Issue

ERIC Educational Resources Information Center

Psillos, D.; Tselfes, Vassilis; Kariotoglou, Petros

2004-01-01

In the present paper we propose a theoretical framework for an epistemological modelling of teaching-learning (didactical) activities, which draws on recent studies of scientific practice. We present and analyse the framework, which includes three categories: namely, Cosmos-Evidence-Ideas (CEI). We also apply this framework in order to model a…

The Myth of the Rational Decision Maker: A Framework for Applying and Enhancing Heuristic and Intuitive Decision Making by School Leaders

ERIC Educational Resources Information Center

Davis, Stephen H.

2004-01-01

This article takes a critical look at administrative decision making in schools and the extent to which complex decisions conform to normative models and common expectations of rationality. An alternative framework for administrative decision making is presented that is informed, but not driven, by theories of rationality. The framework assumes…

A Conceptual Framework for Educational Design at Modular Level to Promote Transfer of Learning

ERIC Educational Resources Information Center

Botma, Yvonne; Van Rensburg, G. H.; Coetzee, I. M.; Heyns, T.

2015-01-01

Students bridge the theory-practice gap when they apply in practice what they have learned in class. A conceptual framework was developed that can serve as foundation to design for learning transfer at modular level. The framework is based on an adopted and adapted systemic model of transfer of learning, existing learning theories, constructive…

A closer look at the FTEM framework. Response to "More of the same? Comment on 'An integrated framework for the optimisation of sport and athlete development: a practitioner approach'".

PubMed

Gulbin, Jason P; Croser, Morag J; Morley, Elissa J; Weissensteiner, Juanita R

2014-01-01

The Foundations, Talent, Elite and Mastery (FTEM) framework was designed through the lens of a world leading high-performance sport agency to assist sporting stakeholders operationalise and research their whole of sport development pathways (Gulbin, J. P., Croser, M. J., Morley, E. J., & Weissensteiner, J. R. (2013). An integrated framework for the optimisation of sport and athlete development: A practitioner approach. Journal of Sport Sciences, 31, 1319-1331). In response to the commentary by MacNamara and Collins (2013) (Journal of Sports Sciences, doi:10.1080/02640414.2013. 855805), it was possible to document many inaccurate, false and misleading statements based on inattentive reading of the original article. We reinforce that: FTEM is a holistic framework of sport and athlete development and not a surrogate for a talent identification ( TID) model; bio-psycho-social components of development are liberally embedded throughout the FTEM framework; and the combined research and applied insights of development practitioners provide strong ecological validity for the consideration of stakeholders looking to explore applied approaches to athlete pathway management.

Leadership emergence: the application of the Cynefin framework during a bio-social HIV/AIDS risk-reduction pilot.

PubMed

Burman, Christopher J; Aphane, Marota A

2016-09-01

This article focuses on the utility of a knowledge management heuristic called the Cynefin framework, which was applied during an ongoing pilot intervention in the Limpopo province, South Africa. The intervention aimed to identify and then consolidate low-cost, innovative bio-social responses to reinforce the biomedical opportunities that now have the potential to "end AIDS by 2030″. The Cynefin framework is designed to enable leaders to identify specific decision-making domain typologies as a mechanism to maximise the effectiveness of leadership responses to both opportunities and challenges that emerge during interventions. In this instance the Cynefin framework was used to: (1) provide an indication to the project managers whether the early stages of the intervention had been effective; (2) provide the participants an opportunity to identify emergent knowledge action spaces (opportunities and challenges); and (3) categorise them into appropriate decision-making domains in preparation for the next phases of the intervention. A qualitative methodology was applied to collect and analyse the findings. The findings indicate that applying the Cynefin framework enabled the participants to situate knowledge action spaces into appropriate decision-making domains. From this participatory evaluation a targeted management strategy was developed for the next phases of the initiative. The article concludes by arguing that the Cynefin framework was an effective mechanism for situating emergent knowledge action spaces into appropriate decision-making domains, which enabled them to prepare for the next phases of the intervention. This process of responsive decision making could have utility in other development related interventions.

Applying a sociotechnical framework for improving safety at highway-railroad grade crossings

DOT National Transportation Integrated Search

2007-10-05

To understand drivers' decisions and actions at grade crossings, we examined human factors contributing to noncompliance at grade crossings using a sociotechnical framework. This perspective allows driver behavior at grade crossings to be examined no...

Multiskill Research.

ERIC Educational Resources Information Center

Porter, Alan L.; Rossini, Frederick A.

1986-01-01

Crossdisciplinary research plays a major role in addressing any problems of intellectual and societal importance. A framework to characterize such projects that replices "discipline" by "intellectual skills" is described. This framework is then applied to the study of 40 National Science Foundation-sponsored projects. (JN)

Analysing task design and students' responses to context-based problems through different analytical frameworks

NASA Astrophysics Data System (ADS)

Broman, Karolina; Bernholt, Sascha; Parchmann, Ilka

2015-05-01

Background:Context-based learning approaches are used to enhance students' interest in, and knowledge about, science. According to different empirical studies, students' interest is improved by applying these more non-conventional approaches, while effects on learning outcomes are less coherent. Hence, further insights are needed into the structure of context-based problems in comparison to traditional problems, and into students' problem-solving strategies. Therefore, a suitable framework is necessary, both for the analysis of tasks and strategies. Purpose:The aim of this paper is to explore traditional and context-based tasks as well as students' responses to exemplary tasks to identify a suitable framework for future design and analyses of context-based problems. The paper discusses different established frameworks and applies the Higher-Order Cognitive Skills/Lower-Order Cognitive Skills (HOCS/LOCS) taxonomy and the Model of Hierarchical Complexity in Chemistry (MHC-C) to analyse traditional tasks and students' responses. Sample:Upper secondary students (n=236) at the Natural Science Programme, i.e. possible future scientists, are investigated to explore learning outcomes when they solve chemistry tasks, both more conventional as well as context-based chemistry problems. Design and methods:A typical chemistry examination test has been analysed, first the test items in themselves (n=36), and thereafter 236 students' responses to one representative context-based problem. Content analysis using HOCS/LOCS and MHC-C frameworks has been applied to analyse both quantitative and qualitative data, allowing us to describe different problem-solving strategies. Results:The empirical results show that both frameworks are suitable to identify students' strategies, mainly focusing on recall of memorized facts when solving chemistry test items. Almost all test items were also assessing lower order thinking. The combination of frameworks with the chemistry syllabus has been found successful to analyse both the test items as well as students' responses in a systematic way. The framework can therefore be applied in the design of new tasks, the analysis and assessment of students' responses, and as a tool for teachers to scaffold students in their problem-solving process. Conclusions:This paper gives implications for practice and for future research to both develop new context-based problems in a structured way, as well as providing analytical tools for investigating students' higher order thinking in their responses to these tasks.

Physical Chemistry of Nucleic Acids

NASA Astrophysics Data System (ADS)

Tinoco, Ignacio

2002-10-01

The Watson-Crick double helix of DNA was first revealed in 1953. Since then a wide range of physical chemical methods have been applied to DNA and to its more versatile relative RNA to determine their structures and functions. My major goal is to predict the folded structure of any RNA from its sequence. We have used bulk and single-molecule measurements of thermodynamics and kinetics, plus various spectroscopic methods (UV absorption, optical rotation, circular dichroism, circular intensity differential scattering, fluorescence, NMR) to approach this goal.

Photon correlation spectroscopic analysis of a natural electret material: Carnauba wax

NASA Astrophysics Data System (ADS)

Barbosa, G. A.; Russi, R.; Pires, A. S. T.; Mesquita, O. N.

1981-02-01

For the first time, photon correlation spectroscopy is applied to the study of an electret material. We show that the average self-diffusion parameter of Carnauba wax in liquid phase, from 85 to 170 °C can be written as D=D0+A exp[-ΔE/k(T-T0)], where D0=1.6×10-10 and A=20×10-10 cm2/sec, ΔE=82 cm-1 and T0=68 °C

Radiation effects on eye components

NASA Astrophysics Data System (ADS)

Durchschlag, H.; Fochler, C.; Abraham, K.; Kulawik, B.

1999-08-01

The most important water-soluble components of the vertebrate eye (lens proteins, aqueous humor, vitreous, hyaluronic acid, ascorbic acid) have been investigated in aqueous solution, after preceding X- or UV-irradiation. Spectroscopic, chromatographic, electrophoretic, hydrodynamic and analytic techniques have been applied, to monitor several radiation damages such as destruction of aromatic and sulfur-containing amino acids, aggregation, crosslinking, dissociation, fragmentation, and partial unfolding. Various substances were found which were able to protect eye components effectively against radiation, some of them being also of medical relevance.

Developments in hydrogenation technology for fine-chemical and pharmaceutical applications.

PubMed

Machado, R M; Heier, K R; Broekhuis, R R

2001-11-01

The continuous innovation in hydrogenation technology is testimony to its growing importance in the manufacture of specialty and fine chemicals. New developments in equipment, process intensification and catalysis represent major themes that have undergone recent advances. Developments in chiral catalysis, methods to support and fix homogeneous catalysts, novel reactor and mixing technology, high-throughput screening, supercritical processing, spectroscopic and electrochemical online process monitoring, monolithic and structured catalysts, and sonochemical activation methods illustrate the scope and breadth of evolving technology applied to hydrogenation.

Mono-, di-, and tri- tert-butyl ethers of glycerol . A molecular spectroscopic study

NASA Astrophysics Data System (ADS)

Jamróz, Małgorzata E.; Jarosz, Małgorzata; Witowska-Jarosz, Janina; Bednarek, Elżbieta; Tęcza, Witold; Jamróz, Michał H.; Dobrowolski, Jan Cz.; Kijeński, Jacek

2007-07-01

MS, NMR, IR and Raman molecular spectroscopy techniques were applied to characterize 3- tert-butoxy-propane-1,2-diol, 1,3-di- tert-butoxy-propan-2-ol, and 1,2,3-tri- tert-butoxy-propane. These ethers are the main products of glycerol etherification reaction and are excellent oxygen additives for diesel fuel. Computational DFT/ B3LYP/6-31G ** studies were performed to support and rationalize both vibrational spectroscopy analysis and the isomer ratio.

Influence of the veneer-framework interface on the mechanical behavior of ceramic veneers: a nonlinear finite element analysis.

PubMed

Lazari, Priscilla Cardoso; Sotto-Maior, Bruno Salles; Rocha, Eduardo Passos; de Villa Camargos, Germana; Del Bel Cury, Altair Antoninha

2014-10-01

The chipping of ceramic veneers is a common problem for zirconia-based restorations and is due to the weak interface between both structures. The purpose of this study was to evaluate the mechanical behavior of ceramic veneers on zirconia and metal frameworks under 2 different bond-integrity conditions. The groups were created to simulate framework-veneer bond integrity with the crowns partially debonded (frictional coefficient, 0.3) or completely bonded as follows: crown with a silver-palladium framework cemented onto a natural tooth, ceramic crown with a zirconia framework cemented onto a natural tooth, crown with a silver-palladium framework cemented onto a Morse taper implant, and ceramic crown with a zirconia framework cemented onto a Morse taper implant. The test loads were 49 N applied to the palatal surface at 45 degrees to the long axis of the crown and 25.5 N applied perpendicular to the incisal edge of the crown. The maximum principal stress, shear stress, and deformation values were calculated for the ceramic veneer; and the von Mises stress was determined for the framework. Veneers with partial debonding to the framework (frictional coefficient, 0.3) had greater stress concentrations in all structures compared with the completely bonded veneers. The metal ceramic crowns experienced lower stress values than ceramic crowns in models that simulate a perfect bond between the ceramic and the framework. Frameworks cemented to a tooth exhibited greater stress values than frameworks cemented to implants, regardless of the material used. Incomplete bonding between the ceramic veneer and the prosthetic framework affects the mechanical performance of the ceramic veneer, which makes it susceptible to failure, independent of the framework material or complete crown support. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

An Applied Ecological Framework for Evaluating Infrastructure to Promote Walking and Cycling: The iConnect Study

PubMed Central

Bull, Fiona; Powell, Jane; Cooper, Ashley R.; Brand, Christian; Mutrie, Nanette; Preston, John; Rutter, Harry

2011-01-01

Improving infrastructure for walking and cycling is increasingly recommended as a means to promote physical activity, prevent obesity, and reduce traffic congestion and carbon emissions. However, limited evidence from intervention studies exists to support this approach. Drawing on classic epidemiological methods, psychological and ecological models of behavior change, and the principles of realistic evaluation, we have developed an applied ecological framework by which current theories about the behavioral effects of environmental change may be tested in heterogeneous and complex intervention settings. Our framework guides study design and analysis by specifying the most important data to be collected and relations to be tested to confirm or refute specific hypotheses and thereby refine the underlying theories. PMID:21233429

Program and Project Management Framework

NASA Technical Reports Server (NTRS)

Butler, Cassandra D.

2002-01-01

The primary objective of this project was to develop a framework and system architecture for integrating program and project management tools that may be applied consistently throughout Kennedy Space Center (KSC) to optimize planning, cost estimating, risk management, and project control. Project management methodology used in building interactive systems to accommodate the needs of the project managers is applied as a key component in assessing the usefulness and applicability of the framework and tools developed. Research for the project included investigation and analysis of industrial practices, KSC standards, policies, and techniques, Systems Management Office (SMO) personnel, and other documented experiences of project management experts. In addition, this project documents best practices derived from the literature as well as new or developing project management models, practices, and techniques.

A collaborative computing framework of cloud network and WBSN applied to fall detection and 3-D motion reconstruction.

PubMed

Lai, Chin-Feng; Chen, Min; Pan, Jeng-Shyang; Youn, Chan-Hyun; Chao, Han-Chieh

2014-03-01

As cloud computing and wireless body sensor network technologies become gradually developed, ubiquitous healthcare services prevent accidents instantly and effectively, as well as provides relevant information to reduce related processing time and cost. This study proposes a co-processing intermediary framework integrated cloud and wireless body sensor networks, which is mainly applied to fall detection and 3-D motion reconstruction. In this study, the main focuses includes distributed computing and resource allocation of processing sensing data over the computing architecture, network conditions and performance evaluation. Through this framework, the transmissions and computing time of sensing data are reduced to enhance overall performance for the services of fall events detection and 3-D motion reconstruction.

The HITRAN2016 molecular spectroscopic database

NASA Astrophysics Data System (ADS)

Gordon, I. E.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.; Bernath, P. F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K. V.; Drouin, B. J.; Flaud, J.-M.; Gamache, R. R.; Hodges, J. T.; Jacquemart, D.; Perevalov, V. I.; Perrin, A.; Shine, K. P.; Smith, M.-A. H.; Tennyson, J.; Toon, G. C.; Tran, H.; Tyuterev, V. G.; Barbe, A.; Császár, A. G.; Devi, V. M.; Furtenbacher, T.; Harrison, J. J.; Hartmann, J.-M.; Jolly, A.; Johnson, T. J.; Karman, T.; Kleiner, I.; Kyuberis, A. A.; Loos, J.; Lyulin, O. M.; Massie, S. T.; Mikhailenko, S. N.; Moazzen-Ahmadi, N.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Polyansky, O. L.; Rey, M.; Rotger, M.; Sharpe, S. W.; Sung, K.; Starikova, E.; Tashkun, S. A.; Auwera, J. Vander; Wagner, G.; Wilzewski, J.; Wcisło, P.; Yu, S.; Zak, E. J.

2017-12-01

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

Structure and spectroscopic propierties of imine acetaldehyde: a possible interstellar molecule

NASA Astrophysics Data System (ADS)

Redondo, Pilar; Largo, Antonio; Barrientos, Carmen

2018-05-01

A previous theoretical study shows that imine acetaldehyde can be obtained from the reaction between protonated vinyl alcohol and azanone. Therefore, imine acetaldehyde could be considered as a good molecule candidate to be found in space and could evolve to more complex organic molecules of prebiotic interest. In the present work, we carried out a computational study of the different conformers of imine acetaldehyde. For characterize its conformers we apply a composite approach which considers the extrapolation to the complete basis set (CBS) limit and core-valence (CV) electron correlation corrections at the at the CC level including single and double excitations and a perturbative treatment of triple excitations (CCSD(T)). This approach provides bond distances with an accuracy of 0.001-0.002 Åand angles accurate to 0.05-0.1°. Vibrational harmonic and anharmonic frequencies and IR intensities are also reported at the CCSD level. The most stable structure corresponds to an antiperiplanar disposition of the oxygen atom and of NH group with the hydrogen atom of the NH group addressed outside the skeleton. Interconversion processes between the four conformers characterized are studied. The lowest isomerization barrier is estimated to be around 1.2 kcal mol-1, making these processes unlikely under low temperature conditions, such as those reigning in the interstellar medium. The reported, at "spectroscopic" accuracy, stabilities, molecular structures, as well as spectroscopic parameters for the four imine acetaldehyde conformers that could help in their laboratory or astronomical detection.

A direct measure of free electron gas via the kinematic Sunyaev-Zel'dovich effect in Fourier-space analysis

NASA Astrophysics Data System (ADS)

Sugiyama, Naonori S.; Okumura, Teppei; Spergel, David N.

2018-04-01

We present the measurement of the kinematic Sunyaev-Zel'dovich (kSZ) effect in Fourier space, rather than in real space. We measure the density-weighted pairwise kSZ power spectrum, the first use of this promising approach, by cross-correlating a cleaned cosmic microwave background (CMB) temperature map, which jointly uses both Planck Release 2 and Wilkinson Microwave Anisotropy Probe nine-year data, with the two galaxy samples, CMASS and LOWZ, derived from the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12. To estimate the CMB temperature distortion associated with each galaxy, we apply an aperture photometry filter. With the current data, we constrain the average optical depth τ multiplied by the ratio of the Hubble parameter at redshift z and the present day, E = H/H0; we find τE = (3.95 ± 1.62) × 10-5 for LOWZ, which corresponds to the statistical significance of S/N = 2.44, and τE = (1.25 ± 1.06) × 10-5 for CMASS, which is consistent with a null hypothesis of no signal. While this analysis results in the kSZ signals with only evidence for a detection, the combination of future CMB and spectroscopic galaxy surveys should enable precision measurements. We estimate that the combination of CMB-S4 and data from Dark Energy Spectroscopic Instrument should yield detections of the kSZ signal with S/N = 70-100, depending on the resolution of CMB-S4.

Improving Teaching Quality and the Learning Organisation

ERIC Educational Resources Information Center

Collie, Sarah L.; Taylor, Alton L.

2004-01-01

This study applied a learning organisation framework to understand academic departments' efforts to improve teaching quality. The theoretical framework was generated from literature on learning organisations, organisations devoted to continuous improvement through continuous learning. Research questions addressed relationships among departments'…

Estimating Track Capacity Based on Rail Stresses and Metal Fatigue.

DOT National Transportation Integrated Search

2011-09-21

This paper describes a framework to evaluate the structural capacity of railroad track to train-induced loads. The framework is applied to estimate structural performance in terms of allowable limits for crosstie spacing. Evaluation of the load-carry...

Non-destructive research methods applied on materials for the new generation of nuclear reactors

NASA Astrophysics Data System (ADS)

Bartošová, I.; Slugeň, V.; Veterníková, J.; Sojak, S.; Petriska, M.; Bouhaddane, A.

2014-06-01

The paper is aimed on non-destructive experimental techniques applied on materials for the new generation of nuclear reactors (GEN IV). With the development of these reactors, also materials have to be developed in order to guarantee high standard properties needed for construction. These properties are high temperature resistance, radiation resistance and resistance to other negative effects. Nevertheless the changes in their mechanical properties should be only minimal. Materials, that fulfil these requirements, are analysed in this work. The ferritic-martensitic (FM) steels and ODS steels are studied in details. Microstructural defects, which can occur in structural materials and can be also accumulated during irradiation due to neutron flux or alpha, beta and gamma radiation, were analysed using different spectroscopic methods as positron annihilation spectroscopy and Barkhausen noise, which were applied for measurements of three different FM steels (T91, P91 and E97) as well as one ODS steel (ODS Eurofer).

Enhancing forensic science with spectroscopic imaging

NASA Astrophysics Data System (ADS)

Ricci, Camilla; Kazarian, Sergei G.

2006-09-01

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

Tracking "apolar" NMe4+ ions within two polyoxothiomolybdates that have the same pores: smaller clathrate and larger highly porous clusters in action.

PubMed

Korenev, Vladimir S; Boulay, Antoine G; Haouas, Mohamed; Bannani, Fatma; Fedin, Vladimir P; Sokolov, Maxim N; Terazzi, Emmanuel; Garai, Somenath; Müller, Achim; Taulelle, Francis; Marrot, Jérôme; Leclerc, Nathalie; Floquet, Sébastien; Cadot, Emmanuel

2014-03-10

Two nanosized polyoxothiometalates were synthesized based on linking oxomolybdate building blocks with {Mo2O2S2}(2+) groups. Remarkably, both compounds are formed selectively primarily upon changing the related concentrations in a logical way; they exhibit common structural features based on the same {Mo9O6S3}-type pores, which result in connections between {Mo6O21} pentagons and {Mo2O2S2}(2+) linkers. Whereas the much larger spherical Mo132-type Keplerate contains twenty pores, the smaller Mo63 -type cluster remarkably contains only two. The two compounds and a similar Keplerate exhibit interesting supramolecular properties related to interactions with the unusual predominantly apolar NMe4(+) cations. Structural characterization of the Mo63 -type compound reveals in the solid state a clathrate-like species that contains four NMe4(+) cations embedded in two types of structurally well-adapted pockets. Related NMR spectroscopic investigations in solution using NMe4(+) as the NMR spectroscopic probe are in agreement with the solid-state description. (1)H NMR spectroscopic experiments (1D variable-temperature, 2D total correlation spectroscopy (TOCSY), exchange spectroscopy (EXSY), and diffusion-ordered spectroscopy (DOSY)) feature firmly immobilized and mobile NMe4(+) ions in relationship with the type of host-guest arrangements. The use of the (1)H NMR DOSY spectroscopic methodology has been successfully applied to track the interactions of the NMe4(+) cations with the {Mo9O6S3} pores of a sulfurated Keplerate, thereby allowing the first quantitative analysis of this type of plugging process. The stability constant K=(210±20) mol(-1)  L is discussed related to the character of the process. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Proposal of AAA-battery-size one-shot ATR Fourier spectroscopic imager for on-site analysis: Simultaneous measurement of multi-components with high accuracy

NASA Astrophysics Data System (ADS)

Hosono, Satsuki; Qi, Wei; Sato, Shun; Suzuki, Yo; Fujiwara, Masaru; Hiramatsu, Hiroyuki; Suzuki, Satoru; Abeygunawardhana, P. K. W.; Wada, Kenji; Nishiyama, Akira; Ishimaru, Ichiro

2015-03-01

For simultaneous measurement of multi-components on-site like factories, the ultra-compact (diameter: 9[mm], length: 45[mm], weight: 200[g]) one-shot ATR (Attenuated Total Reflection) Fourier spectroscopic imager was proposed. Because the proposed one-shot Fourier spectroscopic imaging is based on spatial-phase-shift interferometer, interferograms could be obtained with simple optical configurations. We introduced the transmission-type relativeinclined phase-shifter, that was constructed with a cuboid prism and a wedge prism, onto the optical Fourier transform plane of infinity corrected optical systems. And also, small light-sources and cameras in the mid-infrared light region, whose size are several millimeter on a side, are essential components for the ultra-compact spectroscopic configuration. We selected the Graphite light source (light source area: 1.7×1.7[mm], maker: Hawkeye technologies) whose radiation factor was high. Fortunately, in these days we could apply the cost-effective 2-dimensional light receiving device for smartphone (e.g. product name: LEPTON, maker: FLIR, price: around 400USD). In the case of alcoholic drinks factory, conventionally workers measure glucose and ethanol concentrations by bringing liquid solution back to laboratories every day. The high portable spectroscopy will make it possible to measure multi-components simultaneously on manufacturing scene. But we found experimentally that absorption spectrum of glucose and water and ethanol were overlapped each other in near infrared light region. But for mid-infrared light region, we could distinguish specific absorption peaks of glucose (@10.5[μm]) and ethanol (@11.5[μm]) independently from water absorption. We obtained standard curve between absorption (@9.6[μm]) and ethanol concentration with high correlation coefficient 0.98 successfully by ATR imaging-type 2-dimensional Fourier spectroscopy (wavelength resolution: 0.057[μm]) with the graphite light source (maker: Hawkeye technologies, type: IR-75).

Evaluation of Investments in Science, Technology and Innovation: Applying Scientific and Technical Human Capital Framework for Assessment of Doctoral Students in Cooperative Research Centers

ERIC Educational Resources Information Center

Leonchuk, Olena

2016-01-01

This dissertation builds on an alternative framework for evaluation of science, technology and innovation (STI) outcomes--the scientific & technical (S&T) human capital which was developed by Bozeman, Dietz and Gaughan (2001). At its core, this framework looks beyond simple economic and publication metrics and instead focuses on…

A Framework for Analyzing Biometric Template Aging and Renewal Prediction

DTIC Science & Technology

2009-03-01

databases has sufficient data to support template aging over an extended period of time. Another assumption is that there is significant variance to...mentioned above for enrollment also apply to verification. When combining enrollment and verification, there is a significant amount of variance that... significant advancement in the biometrics body of knowledge. This research presents the CTARP Framework, a novel foundational framework for methods of

Method for the capture and storage of waste

DOEpatents

None

2017-01-24

Systems and methods for capturing waste are disclosed. The systems and methods provide for a high level of confinement and long term stability. The systems and methods include adsorbing waste into a metal-organic framework (MOF), and applying pressure to the MOF material's framework to crystallize or make amorphous the MOF material thereby changing the MOF's pore structure and sorption characteristics without collapsing the MOF framework.

Virtual Workshop Environment (VWE): A Taxonomy and Service Oriented Architecture (SOA) Framework for Modularized Virtual Learning Environments (VLE)--Applying the Learning Object Concept to the VLE

ERIC Educational Resources Information Center

Paulsson, Fredrik; Naeve, Ambjorn

2006-01-01

Based on existing Learning Object taxonomies, this article suggests an alternative Learning Object taxonomy, combined with a general Service Oriented Architecture (SOA) framework, aiming to transfer the modularized concept of Learning Objects to modularized Virtual Learning Environments. The taxonomy and SOA-framework exposes a need for a clearer…

Visitor experience and resource protection framework in the National Park System: rationale, current status, and future direction

Treesearch

Marilyn Hof; David W. Lime

1997-01-01

The Visitor Experience and Resource Protection (VERP) framework was developed by the National Park Service to address carrying capacity questions associated with visitation-related resource impacts and impacts to the quality of visitor experiences. The framework can be applied as part of a park’s general management planning process (general management plans, GMPs), to...

Building the Pipeline for Hubble Legacy Archive Grism data

NASA Astrophysics Data System (ADS)

Kümmel, M.; Albrecht, R.; Fosbury, R.; Freudling, W.; Haase, J.; Hook, R. N.; Kuntschner, H.; Lombardi, M.; Micol, A.; Rosa, M.; Stoehr, F.; Walsh, J. R.

2008-10-01

The Pipeline for Hubble Legacy Archive Grism data (PHLAG) is currently being developed as an end-to-end pipeline for the Hubble Legacy Archive (HLA). The inputs to PHLAG are slitless spectroscopic HST data with only the basic calibrations from standard HST pipelines applied; the outputs are fully calibrated, Virtuall Observatory-compatible spectra, which will be made available through a static HLA-archive. We give an overview of the various aspects of PHLAG. The pipeline consists of several subcomponents -- data preparation, data retrieval, image combination, object detection, spectral extraction using the aXe software, quality control -- which is discussed in detail. As a pilot project, PHLAG is currently being applied to NICMOS G141 grism data. Examples of G141 spectra reduced with PHLAG are shown.

Enantioselective photochemistry via Lewis acid catalyzed triplet energy transfer

PubMed Central

Blum, Travis R.; Miller, Zachary D.; Bates, Desiree M.; Guzei, Ilia A.; Yoon, Tehshik P.

2017-01-01

Relatively few catalytic systems are able to control the stereochemistry of electronically excited organic intermediates. Here we report the discovery that a chiral Lewis acid complex can catalyze triplet energy transfer from an electronically excited photosensitizer. This strategy is applied to asymmetric [2+2] photocycloadditions of 2′-hydroxychalcones using tris(bipyridyl) ruthenium(II) as a sensitizer. A variety of electrochemical, computational, and spectroscopic data rule out substrate activation via photoinduced electron transfer and instead support a mechanism in which Lewis acid coordination dramatically lowers the triplet energy of the chalcone substrate. We expect that this approach will enable chemists to more broadly apply their detailed understanding of chiral Lewis acid catalysis to stereocontrol in reactions of electronically excited states. PMID:27980203

Spectroscopic survey of southern hemisphere white dwarfs. II. Spectroscopic data for forty-one southern white dwarfs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wegner, G.

New spectroscopic data on 41 southern white dwarfs are presented. Most of these stars have not teen previously observed spectroscopically. Spectral types, as well as equivalent widths and line profiles for a few selected lines, are given. (auth)

VUV Spectroscopic Study of the D 1Π u State of Molecular Deuterium

NASA Astrophysics Data System (ADS)

Dickenson, G. D.; Ivanov, T. I.; Ubachs, W.; Roudjane, M.; de Oliveira, N.; Joyeux, D.; Nahon, L.; Tchang-Brillet, W.-Ü. L.; Glass-Maujean, M.; Schmoranzer, H.; Knie, A.; Kübler, S.; Ehresmann, A.

2011-11-01

The D 1Π u - ? absorption system of molecular deuterium has been re-investigated using the VUV Fourier-Transform (FT) spectrometer at the DESIRS beamline of the synchrotron SOLEIL and photon-induced fluorescence spectrometry (PIFS) using the 10 m normal incidence monochromator at the synchrotron BESSY II. Using the FT spectrometer absorption spectra in the range 72-82 nm were recorded in quasi static gas at 100 K and in a free flowing jet at a spectroscopic resolution of 0.50 and 0.20 cm-1 respectively. The narrow Q-branch transitions, probing states of Π- symmetry, were observed up to vibrational level v = 22. The states of Π+ symmetry, known to be broadened due to predissociation and giving rise to asymmetric Beutler-Fano resonances, were studied up to v = 18. The 10 m normal incidence beamline setup at BESSY II was used to simultaneously record absorption, dissociation, ionization and fluorescence decay channels from which information on the line intensities, predissociated widths, and Fano q-parameters were extracted. R-branch transitions were observed up to v = 23 for J = 1-3 as well as several transitions for J = 4 and 5 up to v = 22 and 18 respectively. The Q-branch transitions are found to weakly predissociate and were observed from v = 8 to the final vibrational level of the state v = 23. The spectroscopic study is supported by two theoretical frameworks. Results on the Π- symmetry states are compared to ab initio multi-channel-quantum defect theory (MQDT) calculations, demonstrating that these calculations are accurate to within 0.5 cm-1. Furthermore, the calculated line intensities of Q-lines agree well with measured values. For the states of Π+ symmetry a perturbative model based on a single bound state interacting with a predissociation continuum was explored, yielding good agreement for predissociation widths, Fano q-parameters and line intensities.

Redshift Measurement and Spectral Classification for eBoss Galaxies with the Redmonster Software

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hutchinson, Timothy A.; Bolton, Adam S.; Dawson, Kyle S.

“Cosmological redshift surveys” are experiments conducted with astronomical telescopes, imagers, and spectrographs, which map the three-dimensional structure of the universe on the largest scales. These maps are delineated by the positions of galaxies, quasars, and intergalactic hydrogen clouds. When interpreted in the context of Einstein’s theory of gravity, these maps can be used to infer the nature of the contents of the universe, including the mysterious “dark energy” that is driving the expansion of the universe to accelerate. While the directional positions of galaxies and other objects can be measured directly in images of the sky, the third dimension ofmore » their position (i.e., their distance from the Earth and the Milky Way Galaxy) must be measured by spectrographs that distribute their light as a function of frequency, enabling a measurement of their cosmological Doppler shift (or “redshift”), which serves as an observable proxy for distance. The largest cosmological redshift surveys, such as the “eBOSS” experiment of the fourth Sloan Digital Sky Survey, collect spectroscopic data for hundreds of thousands to millions of galaxies. Future experiments such as the Dark Energy Spectroscopic Instrument will in turn collect tens of millions of spectra. To be feasible, redshift measurement methods in datasets of this scale must be made with automated software. This paper describes the algorithms, astrophysical templates, and implementation of a new redshift measurement software package that is optimized to run on large numbers of spectra with relatively low signal-to-noise ratio, typical of the most ambitious current and future cosmological redshift surveys. The software is demonstrated on spectroscopic data from the eBOSS survey, with performance that meets the scientific requirements of that experiment. The software is implemented in a general framework that will allow application to spectra from the DESI project in the future.« less

Redshift Measurement and Spectral Classification for eBoss Galaxies with the Redmonster Software

DOE PAGES

Hutchinson, Timothy A.; Bolton, Adam S.; Dawson, Kyle S.; ...

2016-12-02

“Cosmological redshift surveys” are experiments conducted with astronomical telescopes, imagers, and spectrographs, which map the three-dimensional structure of the universe on the largest scales. These maps are delineated by the positions of galaxies, quasars, and intergalactic hydrogen clouds. When interpreted in the context of Einstein’s theory of gravity, these maps can be used to infer the nature of the contents of the universe, including the mysterious “dark energy” that is driving the expansion of the universe to accelerate. While the directional positions of galaxies and other objects can be measured directly in images of the sky, the third dimension ofmore » their position (i.e., their distance from the Earth and the Milky Way Galaxy) must be measured by spectrographs that distribute their light as a function of frequency, enabling a measurement of their cosmological Doppler shift (or “redshift”), which serves as an observable proxy for distance. The largest cosmological redshift surveys, such as the “eBOSS” experiment of the fourth Sloan Digital Sky Survey, collect spectroscopic data for hundreds of thousands to millions of galaxies. Future experiments such as the Dark Energy Spectroscopic Instrument will in turn collect tens of millions of spectra. To be feasible, redshift measurement methods in datasets of this scale must be made with automated software. This paper describes the algorithms, astrophysical templates, and implementation of a new redshift measurement software package that is optimized to run on large numbers of spectra with relatively low signal-to-noise ratio, typical of the most ambitious current and future cosmological redshift surveys. The software is demonstrated on spectroscopic data from the eBOSS survey, with performance that meets the scientific requirements of that experiment. The software is implemented in a general framework that will allow application to spectra from the DESI project in the future.« less

Electrochemical, Spectroscopic and 1O2 Sensitization Characteristics of 10,10-Dimethylbiladiene Complexes of Zinc and Copper

DOE PAGES

Pistner, Allen; Pupillo, Rachel C.; Yapp, Glenn P. A.; ...

2014-09-04

The synthesis, electrochemistry and photophysical characterization of a 10,10- dimethylbiladiene tetrapyrrole bearing ancillary pentafluorophenyl groups at the 5 and 15-meso positions (DMBil1) is presented. This non-macrocyclic tetrapyrrole platform is robust and can serve as an excellent ligand scaffold for Zn 2+ and Cu 2+ centers. X-ray diffraction studies conducted for DMBil1 along with the corresponding Zn[DMBil1] and Cu[DMBil1] complexes show that this ligand scaffold binds a single metal ion within the tetrapyrrole core. Additionally, electrochemical experiments revealed that all three of the aforementioned compounds display an interesting redox chemistry, as the DMBil1 framework can be both oxidized and reduced bymore » two electrons. Spectroscopic and photophysical experiments carried out for DMBil1, Zn[DMBil1] and Cu[DMBil1] provide a basic picture of the electronic properties of these platforms. All three biladiene derivatives strongly absorb light in the visible region and are weakly emissive. The ability of these compounds to sensitize the formation of 1O 2 at wavelengths longer than 500 nm was probed. Both the freebase and Zn 2+ 10,10-dimethylbiladiene architectures show modest efficiencies for 1O 2 sensitization. The combination of structural, electrochemical and photophysical data detailed herein, provides a basis for the design of additional biladiene constructs for the activation of O 2 and other small molecules.« less

Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soudani, S.; Ferretti, V.; Jelsch, C.

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd{sub 4}Cl{sub 10}(C{sub 6}H{sub 14}NO){sub 2}·2H{sub 2}O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl{sub 6} and CdCl{sub 5}O octahedral linear chains spreading along the a-axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis revealsmore » that the H{sub C}⋯Cl and H{sub C}⋯H{sub C} intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The {sup 13}C and {sup 15}N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.« less

Mapping Catalytically Relevant Edge Electronic States of MoS2

PubMed Central

2018-01-01

Molybdenum disulfide (MoS2) is a semiconducting transition metal dichalcogenide that is known to be a catalyst for both the hydrogen evolution reaction (HER) as well as for hydro-desulfurization (HDS) of sulfur-rich hydrocarbon fuels. Specifically, the edges of MoS2 nanostructures are known to be far more catalytically active as compared to unmodified basal planes. However, in the absence of the precise details of the geometric and electronic structure of the active catalytic sites, a rational means of modulating edge reactivity remain to be developed. Here we demonstrate using first-principles calculations, X-ray absorption spectroscopy, as well as scanning transmission X-ray microscopy (STXM) imaging that edge corrugations yield distinctive spectroscopic signatures corresponding to increased localization of hybrid Mo 4d states. Independent spectroscopic signatures of such edge states are identified at both the S L2,3 and S K-edges with distinctive spatial localization of such states observed in S L2,3-edge STXM imaging. The presence of such low-energy hybrid states at the edge of the conduction band is seen to correlate with substantially enhanced electrocatalytic activity in terms of a lower Tafel slope and higher exchange current density. These results elucidate the nature of the edge electronic structure and provide a clear framework for its rational manipulation to enhance catalytic activity. PMID:29721532

A cooperative approach among methods for photometric redshifts estimation: an application to KiDS data

NASA Astrophysics Data System (ADS)

Cavuoti, S.; Tortora, C.; Brescia, M.; Longo, G.; Radovich, M.; Napolitano, N. R.; Amaro, V.; Vellucci, C.; La Barbera, F.; Getman, F.; Grado, A.

2017-04-01

Photometric redshifts (photo-z) are fundamental in galaxy surveys to address different topics, from gravitational lensing and dark matter distribution to galaxy evolution. The Kilo Degree Survey (KiDS), I.e. the European Southern Observatory (ESO) public survey on the VLT Survey Telescope (VST), provides the unprecedented opportunity to exploit a large galaxy data set with an exceptional image quality and depth in the optical wavebands. Using a KiDS subset of about 25000 galaxies with measured spectroscopic redshifts, we have derived photo-z using (I) three different empirical methods based on supervised machine learning; (II) the Bayesian photometric redshift model (or BPZ); and (III) a classical spectral energy distribution (SED) template fitting procedure (LE PHARE). We confirm that, in the regions of the photometric parameter space properly sampled by the spectroscopic templates, machine learning methods provide better redshift estimates, with a lower scatter and a smaller fraction of outliers. SED fitting techniques, however, provide useful information on the galaxy spectral type, which can be effectively used to constrain systematic errors and to better characterize potential catastrophic outliers. Such classification is then used to specialize the training of regression machine learning models, by demonstrating that a hybrid approach, involving SED fitting and machine learning in a single collaborative framework, can be effectively used to improve the accuracy of photo-z estimates.

Gas-Phase Synthesis and Characterization of CH4-Loaded Hydroquinone Clathrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, J.; Lee, Y; Takeya, S

2010-01-01

A CH{sub 4}-loaded hydroquinone (HQ) clathrate was synthesized via a gas-phase reaction using the {alpha}-form of crystalline HQ and CH{sub 4} gas at 12 MPa and room temperature. Solid-state {sup 13}C cross-polarization/magic angle spinning (CP/MAS) NMR and Raman spectroscopic measurements confirm the incorporation of CH{sub 4} molecules into the cages of the HQ clathrate framework. The chemical analysis indicates that about 69% of the cages are filled by CH{sub 4} molecules, that is, 0.69 CH{sub 4} per three HQ molecules. Rietveld refinement using synchrotron X-ray powder diffraction (XRD) data shows that the CH{sub 4}-loaded HQ clathrate adopts the {beta}-form ofmore » HQ clathrate in a hexagonal space group R3 with lattice parameters of a = 16.6191 {angstrom} and c = 5.5038 {angstrom}. Time-resolved synchrotron XRD and quadrupole mass spectroscopic measurements show that the CH{sub 4}-loaded HQ clathrate is stable up to 368 K and gradually transforms to the {alpha}-form by releasing the confined CH{sub 4} gases between 368-378 K. Using solid-state {sup 13}C CP/MAS NMR, the reaction kinetics between the {alpha}-form HQ and CH{sub 4} gas is qualitatively described in terms of the particle size of the crystalline HQ.« less

Performance assessment of diffuse optical spectroscopic imaging instruments in a 2-year multicenter breast cancer trial

NASA Astrophysics Data System (ADS)

Leproux, Anaïs; O'Sullivan, Thomas D.; Cerussi, Albert; Durkin, Amanda; Hill, Brian; Hylton, Nola; Yodh, Arjun G.; Carp, Stefan A.; Boas, David; Jiang, Shudong; Paulsen, Keith D.; Pogue, Brian; Roblyer, Darren; Yang, Wei; Tromberg, Bruce J.

2017-12-01

We present a framework for characterizing the performance of an experimental imaging technology, diffuse optical spectroscopic imaging (DOSI), in a 2-year multicenter American College of Radiology Imaging Network (ACRIN) breast cancer study (ACRIN-6691). DOSI instruments combine broadband frequency-domain photon migration with time-independent near-infrared (650 to 1000 nm) spectroscopy to measure tissue absorption and reduced scattering spectra and tissue hemoglobin, water, and lipid composition. The goal of ACRIN-6691 was to test the effectiveness of optically derived imaging endpoints in predicting the final pathologic response of neoadjuvant chemotherapy (NAC). Sixty patients were enrolled over a 2-year period at participating sites and received multiple DOSI scans prior to and during 3- to 6-month NAC. The impact of three sources of error on accuracy and precision, including different operators, instruments, and calibration standards, was evaluated using a broadband reflectance standard and two different solid tissue-simulating optical phantoms. Instruments showed <0.0010 mm-1 (10.3%) and 0.06 mm-1 (4.7%) deviation in broadband absorption and reduced scattering, respectively, over the 2-year duration of ACRIN-6691. These variations establish a useful performance criterion for assessing instrument stability. The proposed procedures and tests are not limited to DOSI; rather, they are intended to provide methods to characterize performance of any instrument used in translational optical imaging.

Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

NASA Astrophysics Data System (ADS)

Hossain, Mossaraf; Thomas, Renjith; Mary, Y. Sheena; Resmi, K. S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Vijayakumar, G.; Van Alsenoy, C.

2018-04-01

Two newly synthetized imidazole derivatives (1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (MPDIA) and 1-(4-bromophenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (BPDIA)) have been prepared by solvent-free synthesis pathway and their specific spectroscopic and reactive properties have been discussed based on combined experimental and computational approaches. Aside of synthesis, experimental part of this work included measurements of IR, FT-Raman and NMR spectra. All of the aforementioned spectra were also obtained computationally, within the framework of density functional theory (DFT) approach. Additionally, DFT calculations have been used in order to investigate local reactivity properties based on molecular orbital theory, molecular electrostatic potential (MEP), average local ionization energy (ALIE), Fukui functions and bond dissociation energy (BDE). Molecular dynamics (MD) simulations have been used in order to obtain radial distribution functions (RDF), which were used for identification of the atoms with pronounced interactions with water molecules. MEP showed negative regions are mainly localized over N28, O29, O35 atoms, it is represent with red colour in rainbow color scheme for MPDIA and BPDIA (which are most reactive sites for electrophilic attack). The first order hyperpolarizabilities of MPDIA and BPDIA are 20.15 and 6.10 times that of the standard NLO material urea. Potential interaction with antihypertensive protein hydrolase.

Frameworks for Assessing the Quality of Modeling and Simulation Capabilities

NASA Astrophysics Data System (ADS)

Rider, W. J.

2012-12-01

The importance of assuring quality in modeling and simulation has spawned several frameworks for structuring the examination of quality. The format and content of these frameworks provides an emphasis, completeness and flow to assessment activities. I will examine four frameworks that have been developed and describe how they can be improved and applied to a broader set of high consequence applications. Perhaps the first of these frameworks was known as CSAU [Boyack] (code scaling, applicability and uncertainty) used for nuclear reactor safety and endorsed the United States' Nuclear Regulatory Commission (USNRC). This framework was shaped by nuclear safety practice, and the practical structure needed after the Three Mile Island accident. It incorporated the dominant experimental program, the dominant analysis approach, and concerns about the quality of modeling. The USNRC gave it the force of law that made the nuclear industry take it seriously. After the cessation of nuclear weapons' testing the United States began a program of examining the reliability of these weapons without testing. This program utilizes science including theory, modeling, simulation and experimentation to replace the underground testing. The emphasis on modeling and simulation necessitated attention on the quality of these simulations. Sandia developed the PCMM (predictive capability maturity model) to structure this attention [Oberkampf]. PCMM divides simulation into six core activities to be examined and graded relative to the needs of the modeling activity. NASA [NASA] has built yet another framework in response to the tragedy of the space shuttle accidents. Finally, Ben-Haim and Hemez focus upon modeling robustness and predictive fidelity in another approach. These frameworks are similar, and applied in a similar fashion. The adoption of these frameworks at Sandia and NASA has been slow and arduous because the force of law has not assisted acceptance. All existing frameworks are incomplete and need to be extended incorporating elements from the other as well as new elements related to how models are solved, and how the model will be applied. I will describe this merger of approach and how it should be applied. The problems in adoption are related to basic human nature in that no one likes to be graded, or told they are not sufficiently quality oriented. Rather than engage in an adversarial role, I suggest that the frameworks be viewed as a collaborative tool. Instead these frameworks should be used to structure collaborations that can be used to assist the modeling and simulation efforts to be high quality. The framework provides a comprehensive setting of modeling and simulation themes that should be explored in providing high quality. W. Oberkampf, M. Pilch, and T. Trucano, Predictive Capability Maturity Model for Computational Modeling and Simulation, SAND2007-5948, 2007. B. Boyack, Quantifying Reactor Safety Margins Part 1: An Overview of the Code Scaling, Applicability, and Uncertainty Evaluation Methodology, Nuc. Eng. Design, 119, pp. 1-15, 1990. National Aeronautics and Space Administration, STANDARD FOR MODELS AND SIMULATIONS, NASA-STD-7009, 2008. Y. Ben-Haim and F. Hemez, Robustness, fidelity and prediction-looseness of models, Proc. R. Soc. A (2012) 468, 227-244.

Exploring the usefulness of two conceptual frameworks for understanding how organizational factors influence innovation implementation in cancer care.

PubMed

Urquhart, Robin; Sargeant, Joan; Grunfeld, Eva

2013-01-01

Moving knowledge into practice and the implementation of innovations in health care remain significant challenges. Few researchers adequately address the influence of organizations on the implementation of innovations in health care. The aims of this article are to (1) present 2 conceptual frameworks for understanding the organizational factors important to the successful implementation of innovations in health care settings; (2) discuss each in relation to the literature; and (3) briefly demonstrate how each may be applied to 3 initiatives involving the implementation of a specific innovation-synoptic reporting tools-in cancer care. Synoptic reporting tools capture information from diagnostic tests, surgeries, and pathology examinations in a standardized, structured manner and contain only the information necessary for patient care. The frameworks selected were the Promoting Action on Research Implementation in Health Services framework and an organizational framework of innovation implementation; these frameworks arise from different disciplines (nursing and management, respectively). The constructs from each framework are examined in relation to the literature, with each construct applied to synoptic reporting tool implementation to demonstrate how each may be used to inform both practice and research in this area. By improving our understanding of existing frameworks, we enhance our ability to more effectively study and target implementation processes. Copyright © 2013 The Alliance for Continuing Education in the Health Professions, the Society for Academic Continuing Medical Education, and the Council on CME, Association for Hospital Medical Education.

Criteria for Determining an Appropriate Federal Role.

ERIC Educational Resources Information Center

Hawley, Willis D.

1983-01-01

Proposes a framework for determining whether federal, state, or local governments should perform certain functions in education. Applies this framework to two areas--curriculum reform and enhanced educational opportunities for children with special needs--and suggests directions for federal policy in these areas. (GC)

Vulnerable Populations in Hospital and Health Care Emergency Preparedness Planning: A Comprehensive Framework for Inclusion.

PubMed

Kreisberg, Debra; Thomas, Deborah S K; Valley, Morgan; Newell, Shannon; Janes, Enessa; Little, Charles

2016-04-01

As attention to emergency preparedness becomes a critical element of health care facility operations planning, efforts to recognize and integrate the needs of vulnerable populations in a comprehensive manner have lagged. This not only results in decreased levels of equitable service, but also affects the functioning of the health care system in disasters. While this report emphasizes the United States context, the concepts and approaches apply beyond this setting. This report: (1) describes a conceptual framework that provides a model for the inclusion of vulnerable populations into integrated health care and public health preparedness; and (2) applies this model to a pilot study. The framework is derived from literature, hospital regulatory policy, and health care standards, laying out the communication and relational interfaces that must occur at the systems, organizational, and community levels for a successful multi-level health care systems response that is inclusive of diverse populations explicitly. The pilot study illustrates the application of key elements of the framework, using a four-pronged approach that incorporates both quantitative and qualitative methods for deriving information that can inform hospital and health facility preparedness planning. The conceptual framework and model, applied to a pilot project, guide expanded work that ultimately can result in methodologically robust approaches to comprehensively incorporating vulnerable populations into the fabric of hospital disaster preparedness at levels from local to national, thus supporting best practices for a community resilience approach to disaster preparedness.

Mapping Social Ecological Systems Archetypes

NASA Astrophysics Data System (ADS)

Rocha, J. C.; Malmborg, K.; Gordon, L.

2016-12-01

Achieving sustainable development goals requires targeting and monitoring sustainable solutions tailored to different social and ecological contexts. Elinor Ostrom stressed that there is no panaceas or universal solutions to environmental problems, and developed a social-ecological systems' (SES) framework -a nested multi tier set of variables- to help diagnose problems, identify complex interactions, and solutions tailored to each SES arena. However, to our knowledge, the SES framework has only been applied to over a hundred cases, and typically reflect the analysis of local case studies with relatively small coverage in space and time. While case studies are context rich and necessary, their conclusions might not reach policy making instances. Here we develop a data driven method for upscaling Ostrom's SES framework and applied to a context where we expect data is scarce, incomplete, but also where sustainable solutions are badly needed. The purpose of upscaling the framework is to create a tool that facilitates decision making on data scarce environments such as developing countries. We mapped SES by applying the SES framework to poverty alleviation and food security issues in the Volta River basin in Ghana and Burkina Faso. We found archetypical configurations of SES in space given data availability, we study their change over time, and discuss where agricultural innovations such as water reservoirs might have a stronger impact at increasing food security and therefore alleviating poverty and hunger. We conclude outlining how the method can be used in other SES comparative studies.

Conceptual framework for holistic dialysis management based on key performance indicators.

PubMed

Liu, Hu-Chen; Itoh, Kenji

2013-10-01

This paper develops a theoretical framework of holistic hospital management based on performance indicators that can be applied to dialysis hospitals, clinics or departments in Japan. Selection of a key indicator set and its validity tests were performed primarily by a questionnaire survey to dialysis experts as well as their statements obtained through interviews. The expert questionnaire asked respondents to rate the degree of "usefulness" for each of 66 indicators on a three-point scale (19 responses collected). Applying the theoretical framework, we selected a minimum set of key performance indicators for dialysis management that can be used in the Japanese context. The indicator set comprised 27 indicators and items that will be collected through three surveys: patient satisfaction, employee satisfaction, and safety culture. The indicators were confirmed by expert judgment from viewpoints of face, content and construct validity as well as their usefulness. This paper established a theoretical framework of performance measurement for holistic dialysis management from primary healthcare stakeholders' perspectives. In this framework, performance indicators were largely divided into healthcare outcomes and performance shaping factors. Indicators of the former type may be applied for the detection of operational problems or weaknesses in a dialysis hospital, clinic or department, while latent causes of each problem can be more effectively addressed by the latter type of indicators in terms of process, structure and culture/climate within the organization. © 2013 The Authors. Therapeutic Apheresis and Dialysis © 2013 International Society for Apheresis.

Framework for Derivation of Water Quality Criteria Using the Biotic Ligand Model: Copper as a Case Study.

PubMed

Gondek, John C; Gensemer, Robert W; Claytor, Carrie A; Canton, Steven P; Gorsuch, Joseph W

2018-06-01

Acceptance of the Biotic Ligand Model (BLM) to derive aquatic life criteria, for metals in general and copper in particular, is growing amongst regulatory agencies worldwide. Thus, it is important to ensure that water quality data are used appropriately and consistently in deriving such criteria. Here we present a suggested BLM implementation framework (hereafter referred to as "the Framework") to help guide the decision-making process when designing sampling and analysis programs for use of the BLM to derive water quality criteria applied on a site-specific basis. Such a framework will help inform stakeholders on the requirements needed to derive BLM-based criteria, and thus, ensure the appropriate types and amount of data are being collected and interpreted. The Framework was developed for calculating BLM-based criteria when data are available from multiple sampling locations on a stream. The Framework aspires to promote consistency when applying the BLM across datasets of disparate water quality, data quantity, and spatial and temporal representativeness, and is meant to be flexible to maximize applicability over a wide range of scenarios. Therefore, the Framework allows for a certain level of interpretation and adjustment to address the issues unique to each dataset. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Density‐weighted concentric circle trajectories for high resolution brain magnetic resonance spectroscopic imaging at 7T

PubMed Central

Hingerl, Lukas; Moser, Philipp; Považan, Michal; Hangel, Gilbert; Heckova, Eva; Gruber, Stephan; Trattnig, Siegfried; Strasser, Bernhard

2017-01-01

Purpose Full‐slice magnetic resonance spectroscopic imaging at ≥7 T is especially vulnerable to lipid contaminations arising from regions close to the skull. This contamination can be mitigated by improving the point spread function via higher spatial resolution sampling and k‐space filtering, but this prolongs scan times and reduces the signal‐to‐noise ratio (SNR) efficiency. Currently applied parallel imaging methods accelerate magnetic resonance spectroscopic imaging scans at 7T, but increase lipid artifacts and lower SNR‐efficiency further. In this study, we propose an SNR‐efficient spatial‐spectral sampling scheme using concentric circle echo planar trajectories (CONCEPT), which was adapted to intrinsically acquire a Hamming‐weighted k‐space, thus termed density‐weighted‐CONCEPT. This minimizes voxel bleeding, while preserving an optimal SNR. Theory and Methods Trajectories were theoretically derived and verified in phantoms as well as in the human brain via measurements of five volunteers (single‐slice, field‐of‐view 220 × 220 mm2, matrix 64 × 64, scan time 6 min) with free induction decay magnetic resonance spectroscopic imaging. Density‐weighted‐CONCEPT was compared to (a) the originally proposed CONCEPT with equidistant circles (here termed e‐CONCEPT), (b) elliptical phase‐encoding, and (c) 5‐fold Controlled Aliasing In Parallel Imaging Results IN Higher Acceleration accelerated elliptical phase‐encoding. Results By intrinsically sampling a Hamming‐weighted k‐space, density‐weighted‐CONCEPT removed Gibbs‐ringing artifacts and had in vivo +9.5%, +24.4%, and +39.7% higher SNR than e‐CONCEPT, elliptical phase‐encoding, and the Controlled Aliasing In Parallel Imaging Results IN Higher Acceleration accelerated elliptical phase‐encoding (all P < 0.05), respectively, which lead to improved metabolic maps. Conclusion Density‐weighted‐CONCEPT provides clinically attractive full‐slice high‐resolution magnetic resonance spectroscopic imaging with optimal SNR at 7T. Magn Reson Med 79:2874–2885, 2018. © 2017 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. PMID:29106742

A framework for self-experimentation in personalized health.

PubMed

Karkar, Ravi; Zia, Jasmine; Vilardaga, Roger; Mishra, Sonali R; Fogarty, James; Munson, Sean A; Kientz, Julie A

2016-05-01

To describe an interdisciplinary and methodological framework for applying single case study designs to self-experimentation in personalized health. The authors examine the framework's applicability to various health conditions and present an initial case study with irritable bowel syndrome (IBS). An in-depth literature review was performed to develop the framework and to identify absolute and desired health condition requirements for the application of this framework. The authors developed mobile application prototypes, storyboards, and process flows of the framework using IBS as the case study. The authors conducted three focus groups and an online survey using a human-centered design approach for assessing the framework's feasibility. All 6 focus group participants had a positive view about our framework and volunteered to participate in future studies. Most stated they would trust the results because it was their own data being analyzed. They were most concerned about confounds, nonmeaningful measures, and erroneous assumptions on the timing of trigger effects. Survey respondents (N = 60) were more likely to be adherent to an 8- vs 12-day study length even if it meant lower confidence results. Implementation of the self-experimentation framework in a mobile application appears to be feasible for people with IBS. This framework can likely be applied to other health conditions. Considerations include the learning curve for teaching self-experimentation to non-experts and the challenges involved in operationalizing and customizing study designs. Using mobile technology to guide people through self-experimentation to investigate health questions is a feasible and promising approach to advancing personalized health. © The Author 2015. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Promoting Action on Research Implementation in Health Services framework applied to TeamSTEPPS implementation in small rural hospitals.

PubMed

Ward, Marcia M; Baloh, Jure; Zhu, Xi; Stewart, Greg L

A particularly useful model for examining implementation of quality improvement interventions in health care settings is the PARIHS (Promoting Action on Research Implementation in Health Services) framework developed by Kitson and colleagues. The PARIHS framework proposes three elements (evidence, context, and facilitation) that are related to successful implementation. An evidence-based program focused on quality enhancement in health care, termed TeamSTEPPS (Team Strategies and Tools to Enhance Performance and Patient Safety), has been widely promoted by the Agency for Healthcare Research and Quality, but research is needed to better understand its implementation. We apply the PARIHS framework in studying TeamSTEPPS implementation to identify elements that are most closely related to successful implementation. Quarterly interviews were conducted over a 9-month period in 13 small rural hospitals that implemented TeamSTEPPS. Interview quotes that were related to each of the PARIHS elements were identified using directed content analysis. Transcripts were also scored quantitatively, and bivariate regression analysis was employed to explore relationships between PARIHS elements and successful implementation related to planning activities. The current findings provide support for the PARIHS framework and identified two of the three PARIHS elements (context and facilitation) as important contributors to successful implementation. This study applies the PARIHS framework to TeamSTEPPS, a widely used quality initiative focused on improving health care quality and patient safety. By focusing on small rural hospitals that undertook this quality improvement activity of their own accord, our findings represent effectiveness research in an understudied segment of the health care delivery system. By identifying context and facilitation as the most important contributors to successful implementation, these analyses provide a focus for efficient and effective sustainment of TeamSTEPPS efforts.

A framework for global river flood risk assessments

NASA Astrophysics Data System (ADS)

Winsemius, H. C.; Van Beek, L. P. H.; Jongman, B.; Ward, P. J.; Bouwman, A.

2012-08-01

There is an increasing need for strategic global assessments of flood risks in current and future conditions. In this paper, we propose a framework for global flood risk assessment for river floods, which can be applied in current conditions, as well as in future conditions due to climate and socio-economic changes. The framework's goal is to establish flood hazard and impact estimates at a high enough resolution to allow for their combination into a risk estimate. The framework estimates hazard at high resolution (~1 km2) using global forcing datasets of the current (or in scenario mode, future) climate, a global hydrological model, a global flood routing model, and importantly, a flood extent downscaling routine. The second component of the framework combines hazard with flood impact models at the same resolution (e.g. damage, affected GDP, and affected population) to establish indicators for flood risk (e.g. annual expected damage, affected GDP, and affected population). The framework has been applied using the global hydrological model PCR-GLOBWB, which includes an optional global flood routing model DynRout, combined with scenarios from the Integrated Model to Assess the Global Environment (IMAGE). We performed downscaling of the hazard probability distributions to 1 km2 resolution with a new downscaling algorithm, applied on Bangladesh as a first case-study application area. We demonstrate the risk assessment approach in Bangladesh based on GDP per capita data, population, and land use maps for 2010 and 2050. Validation of the hazard and damage estimates has been performed using the Dartmouth Flood Observatory database and damage estimates from the EM-DAT database and World Bank sources. We discuss and show sensitivities of the estimated risks with regard to the use of different climate input sets, decisions made in the downscaling algorithm, and different approaches to establish impact models.