Sample records for absorption spectroscopic analysis

  1. 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.

  2. Operando Soft X-ray Absorption Spectroscopic Study on a Solid Oxide Fuel Cell Cathode during Electrochemical Oxygen Reduction.

    PubMed

    Nakamura, Takashi; Oike, Ryo; Kimura, Yuta; Tamenori, Yusuke; Kawada, Tatsuya; Amezawa, Koji

    2017-05-09

    An operando soft X-ray absorption spectroscopic technique, which enabled the analysis of the electronic structures of the electrode materials at elevated temperature in a controlled atmosphere and electrochemical polarization, was established and its availability was demonstrated by investigating the electronic structural changes of an La 2 NiO 4+δ dense-film electrode during an electrochemical oxygen reduction reaction. Clear O K-edge and Ni L-edge X-ray absorption spectra could be obtained below 773 K under an atmospheric pressure of 100 ppm O 2 /He, 0.1 % O 2 /He, and 1 % O 2 /He gas mixtures. Considerable spectral changes were observed in the O K-edge X-ray absorption spectra upon changing the PO2 and application of electrical potential, whereas only small spectral changes were observed in Ni L-edge X-ray absorption spectra. A pre-edge peak of the O K-edge X-ray absorption spectra, which reflects the unoccupied partial density of states of Ni 3d-O 2p hybridization, increased or decreased with cathodic or anodic polarization, respectively. The electronic structural changes of the outermost orbital of the electrode material due to electrochemical polarization were successfully confirmed by the operando X-ray absorption spectroscopic technique developed in this study. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Breath Analysis Using Laser Spectroscopic Techniques: Breath Biomarkers, Spectral Fingerprints, and Detection Limits

    PubMed Central

    Wang, Chuji; Sahay, Peeyush

    2009-01-01

    Breath analysis, a promising new field of medicine and medical instrumentation, potentially offers noninvasive, real-time, and point-of-care (POC) disease diagnostics and metabolic status monitoring. Numerous breath biomarkers have been detected and quantified so far by using the GC-MS technique. Recent advances in laser spectroscopic techniques and laser sources have driven breath analysis to new heights, moving from laboratory research to commercial reality. Laser spectroscopic detection techniques not only have high-sensitivity and high-selectivity, as equivalently offered by the MS-based techniques, but also have the advantageous features of near real-time response, low instrument costs, and POC function. Of the approximately 35 established breath biomarkers, such as acetone, ammonia, carbon dioxide, ethane, methane, and nitric oxide, 14 species in exhaled human breath have been analyzed by high-sensitivity laser spectroscopic techniques, namely, tunable diode laser absorption spectroscopy (TDLAS), cavity ringdown spectroscopy (CRDS), integrated cavity output spectroscopy (ICOS), cavity enhanced absorption spectroscopy (CEAS), cavity leak-out spectroscopy (CALOS), photoacoustic spectroscopy (PAS), quartz-enhanced photoacoustic spectroscopy (QEPAS), and optical frequency comb cavity-enhanced absorption spectroscopy (OFC-CEAS). Spectral fingerprints of the measured biomarkers span from the UV to the mid-IR spectral regions and the detection limits achieved by the laser techniques range from parts per million to parts per billion levels. Sensors using the laser spectroscopic techniques for a few breath biomarkers, e.g., carbon dioxide, nitric oxide, etc. are commercially available. This review presents an update on the latest developments in laser-based breath analysis. PMID:22408503

  4. 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

  5. The application of visible absorption spectroscopy to the analysis of uranium in aqueous solutions

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

    Colletti, Lisa Michelle; Copping, Roy; Garduno, Katherine

    Through assay analysis into an excess of 1 M H 2SO 4 at fixed temperature a technique has been developed for uranium concentration analysis by visible absorption spectroscopy over an assay concentration range of 1.8 – 13.4 mgU/g. Once implemented for a particular spectrophotometer and set of spectroscopic cells this technique promises to provide more rapid results than a classical method such as Davies-Gray (DG) titration analysis. While not as accurate and precise as the DG method, a comparative analysis study reveals that the spectroscopic method can analyze for uranium in well characterized uranyl(VI) solution samples to within 0.3% ofmore » the DG results. For unknown uranium solutions in which sample purity is less well defined agreement between the developed spectroscopic method and DG analysis is within 0.5%. The technique can also be used to detect the presence of impurities that impact the colorimetric analysis, as confirmed through the analysis of ruthenium contamination. Finally, extending the technique to other assay solution, 1 M HNO 3, HCl and Na 2CO 3, has also been shown to be viable. As a result, of the four aqueous media the carbonate solution yields the largest molar absorptivity value at the most intensely absorbing band, with the least impact of temperature.« less

  6. The application of visible absorption spectroscopy to the analysis of uranium in aqueous solutions

    DOE PAGES

    Colletti, Lisa Michelle; Copping, Roy; Garduno, Katherine; ...

    2017-07-18

    Through assay analysis into an excess of 1 M H 2SO 4 at fixed temperature a technique has been developed for uranium concentration analysis by visible absorption spectroscopy over an assay concentration range of 1.8 – 13.4 mgU/g. Once implemented for a particular spectrophotometer and set of spectroscopic cells this technique promises to provide more rapid results than a classical method such as Davies-Gray (DG) titration analysis. While not as accurate and precise as the DG method, a comparative analysis study reveals that the spectroscopic method can analyze for uranium in well characterized uranyl(VI) solution samples to within 0.3% ofmore » the DG results. For unknown uranium solutions in which sample purity is less well defined agreement between the developed spectroscopic method and DG analysis is within 0.5%. The technique can also be used to detect the presence of impurities that impact the colorimetric analysis, as confirmed through the analysis of ruthenium contamination. Finally, extending the technique to other assay solution, 1 M HNO 3, HCl and Na 2CO 3, has also been shown to be viable. As a result, of the four aqueous media the carbonate solution yields the largest molar absorptivity value at the most intensely absorbing band, with the least impact of temperature.« less

  7. Spectroscopic analysis and control

    DOEpatents

    Tate; , James D.; Reed, Christopher J.; Domke, Christopher H.; Le, Linh; Seasholtz, Mary Beth; Weber, Andy; Lipp, Charles

    2017-04-18

    Apparatus for spectroscopic analysis which includes a tunable diode laser spectrometer having a digital output signal and a digital computer for receiving the digital output signal from the spectrometer, the digital computer programmed to process the digital output signal using a multivariate regression algorithm. In addition, a spectroscopic method of analysis using such apparatus. Finally, a method for controlling an ethylene cracker hydrogenator.

  8. Impact of absorption in the top layer of a two layer sample on spectroscopic spectral domain interferometry of the bottom layer

    NASA Astrophysics Data System (ADS)

    Fleischhauer, F.; Feuchter, T.; Leick, L.; Rajendram, R.; Podoleanu, A.

    2018-03-01

    Spectroscopic spectral domain interferometry and spectroscopic optical coherence tomography combine depth information with spectrally-resolved localised absorption data. These additional data can improve diagnostics by giving access to functional information of the investigated sample. One possible application is measuring oxygenation levels at the retina for earlier detection of several eye diseases. Here measurements with different hollow glass tube phantoms are shown to measure the impact of a superficial absorbing layer on the precision of reconstructed attenuation spectra of a deeper layer. Measurements show that a superficial absorber has no impact on the reconstructed absorption spectrum of the deeper absorber. Even when diluting the concentration of the deeper absorber so far that an incorrect absorption maximum is obtained, still no influence of the superficially placed absorber is identified.

  9. Absorption and emission spectroscopic characteristics of dipterex and its molecularly imprinted recognition: A TD-DFT investigation

    NASA Astrophysics Data System (ADS)

    Cheng, Xueli; Li, Liqing; Zhao, Yanyun; Wang, Chang'an

    2016-05-01

    By using G09 program package, the absorption and fluorescence/phosphorescence spectra of dipterex were explored, and its spectroscopic characters were altered by methacrylic acid (MAA) as the imprinted molecule. The TD-DFT results revealed that: (1) All absorption and emission excitations of dipterex are assigned to the nσ∗ transition; (2) without MAA as imprinted molecule, one of the dipterex Csbnd Cl bonds is extended significantly and dipterex is almost destroyed in transition states; (3) dipterex is connected to methacrylic acid via two hydrogen bonds; (4) for the dipterex-MAA complex, the electronic excitation (ππ∗ excitation) in absorption spectra is dominated by the configuration HOMO → LUMO.

  10. X-ray absorption spectroscopy: EXAFS (Extended X-ray Absorption Fine Structure) and XANES (X-ray Absorption Near Edge Structure)

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

    Alp, E.E.; Mini, S.M.; Ramanathan, M.

    1990-04-01

    The x-ray absorption spectroscopy (XAS) had been an essential tool to gather spectroscopic information about atomic energy level structure in the early decades of this century. It has also played an important role in the discovery and systematization of rare-earth elements. The discovery of synchrotron radiation in 1952, and later the availability of broadly tunable synchrotron based x-ray sources have revitalized this technique since the 1970's. The correct interpretation of the oscillatory structure in the x-ray absorption cross-section above the absorption edge by Sayers et. al. has transformed XAS from a spectroscopic tool to a structural technique. EXAFS (Extended X-raymore » Absorption Fine Structure) yields information about the interatomic distances, near neighbor coordination numbers, and lattice dynamics. An excellent description of the principles and data analysis techniques of EXAFS is given by Teo. XANES (X-ray Absorption Near Edge Structure), on the other hand, gives information about the valence state, energy bandwidth and bond angles. Today, there are about 50 experimental stations in various synchrotrons around the world dedicated to collecting x-ray absorption data from the bulk and surfaces of solids and liquids. In this chapter, we will give the basic principles of XAS, explain the information content of essentially two different aspects of the absorption process leading to EXAFS and XANES, and discuss the source and samples limitations.« less

  11. Resolving Spectral Lines with a Periscope-Type DVD Spectroscope

    ERIC Educational Resources Information Center

    Wakabayashi, Fumitaka

    2008-01-01

    A new type of DVD spectroscope, the periscope type, is described and the numerical analysis of the observed emission and absorption spectra is demonstrated. A small and thin mirror is put inside and an eighth part of a DVD is used as a grating. Using this improved DVD spectroscope, one can observe and photograph visible spectra more easily and…

  12. Applications of absorption spectroscopy using quantum cascade lasers.

    PubMed

    Zhang, Lizhu; Tian, Guang; Li, Jingsong; Yu, Benli

    2014-01-01

    Infrared laser absorption spectroscopy (LAS) is a promising modern technique for sensing trace gases with high sensitivity, selectivity, and high time resolution. Mid-infrared quantum cascade lasers, operating in a pulsed or continuous wave mode, have potential as spectroscopic sources because of their narrow linewidths, single mode operation, tunability, high output power, reliability, low power consumption, and compactness. This paper reviews some important developments in modern laser absorption spectroscopy based on the use of quantum cascade laser (QCL) sources. Among the various laser spectroscopic methods, this review is focused on selected absorption spectroscopy applications of QCLs, with particular emphasis on molecular spectroscopy, industrial process control, combustion diagnostics, and medical breath analysis.

  13. Characterization of dissolved organic matter in Dongjianghu Lake by UV-visible absorption spectroscopy with multivariate analysis.

    PubMed

    Zhu, Yanzhong; Song, Yonghui; Yu, Huibin; Liu, Ruixia; Liu, Lusan; Lv, Chunjian

    2017-08-08

    UV-visible absorption spectroscopy coupled with principal component analysis (PCA) and hierarchical cluster analysis (HCA) was applied to characterize spectroscopic components, detect latent factors, and investigate spatial variations of dissolved organic matter (DOM) in a large-scale lake. Twelve surface water samples were collected from Dongjianghu Lake in China. DOM contained lignin and quinine moieties, carboxylic acid, microbial products, and aromatic and alkyl groups, which in the northern part of the lake was largely different from the southern part. Fifteen spectroscopic indices were deduced from the absorption spectra to indicate molecular weight or humification degree of DOM. The northern part of the lake presented the smaller molecular weight or the lower humification degree of DOM than the southern part. E 2/4 , E 3/4 , E 2/3 , and S 2 were latent factors of characterizing the molecular weight of DOM, while E 2/5 , E 3/5 , E 2/6 , E 4/5 , E 3/6 , and A 2/1 were latent factors of evaluating the humification degree of DOM. The UV-visible absorption spectroscopy combined with PCA and HCA may not only characterize DOM fractions of lakes, but may be transferred to other types of waterscape.

  14. Terahertz spectroscopic analysis of crystal orientation in polymers

    NASA Astrophysics Data System (ADS)

    Azeyanagi, Chisato; Kaneko, Takuya; Ohki, Yoshimichi

    2018-05-01

    Terahertz time-domain spectroscopy (THz-TDS) is attracting keen attention as a new spectroscopic tool for characterizing various materials. In this research, the possibility of analyzing the crystal orientation in a crystalline polymer by THz-TDS is investigated by measuring angle-resolved THz absorption spectra for sheets of poly(ethylene terephthalate), poly(ethylene naphthalate), and poly(phenylene sulfide). The resultant angle dependence of the absorption intensity of each polymer is similar to that of the crystal orientation examined using pole figures of X-ray diffraction. More specifically, THz-TDS can indicate the alignment of molecules in polymers.

  15. Combined Mössbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase.

    PubMed

    Silver, Sunshine C; Gardenghi, David J; Naik, Sunil G; Shepard, Eric M; Huynh, Boi Hanh; Szilagyi, Robert K; Broderick, Joan B

    2014-03-01

    Spore photoproduct lyase (SPL), a member of the radical S-adenosyl-L-methionine (SAM) superfamily, catalyzes the direct reversal of the spore photoproduct, a thymine dimer specific to bacterial spores, to two thymines. SPL requires SAM and a redox-active [4Fe-4S] cluster for catalysis. Mössbauer analysis of anaerobically purified SPL indicates the presence of a mixture of cluster states with the majority (40 %) as [2Fe-2S](2+) clusters and a smaller amount (15 %) as [4Fe-4S](2+) clusters. On reduction, the cluster content changes to primarily (60 %) [4Fe-4S](+). The speciation information from Mössbauer data allowed us to deconvolute iron and sulfur K-edge X-ray absorption spectra to uncover electronic (X-ray absorption near-edge structure, XANES) and geometric (extended X-ray absorption fine structure, EXAFS) structural features of the Fe-S clusters, and their interactions with SAM. The iron K-edge EXAFS data provide evidence for elongation of a [2Fe-2S] rhomb of the [4Fe-4S] cluster on binding SAM on the basis of an Fe···Fe scatterer at 3.0 Å. The XANES spectra of reduced SPL in the absence and presence of SAM overlay one another, indicating that SAM is not undergoing reductive cleavage. The X-ray absorption spectroscopy data for SPL samples and data for model complexes from the literature allowed the deconvolution of contributions from [2Fe-2S] and [4Fe-4S] clusters to the sulfur K-edge XANES spectra. The analysis of pre-edge features revealed electronic changes in the Fe-S clusters as a function of the presence of SAM. The spectroscopic findings were further corroborated by density functional theory calculations that provided insights into structural and electronic perturbations that can be correlated by considering the role of SAM as a catalyst or substrate.

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

    NASA Technical Reports Server (NTRS)

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

    2002-01-01

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

  17. Spectroscopic identification of rare earth elements in phosphate glass

    NASA Astrophysics Data System (ADS)

    Devangad, Praveen; Tamboli, Maktum; Muhammed Shameem, K. M.; Nayak, Rajesh; Patil, Ajeetkumar; Unnikrishnan, V. K.; Santhosh, C.; Kumar, G. A.

    2018-01-01

    In this work, rare earth-doped phosphate glasses were synthesized and characterized using three different spectroscopic techniques. The absorption spectra of the prepared praseodymium (Pr) and samarium (Sm) doped glasses, recorded by a UV-VIS-NIR spectrophotometer, show the characteristic absorption bands of these elements. To confirm this inference, laser-induced fluorescence spectra of Pr and Sm were obtained at a laser excitation of 442 nm. Their emission bands are reported here. The elemental analysis of these samples was carried out using a laser-induced breakdown spectroscopy (LIBS) system. Characteristic emission lines of Pr and Sm have been identified and reported by the recorded LIBS spectra of glass samples. Results prove that using these three complimentary spectroscopic techniques (absorption, fluorescence and LIBS), we can meaningfully characterize rare earth-doped glass samples.

  18. Narrow C IV absorption doublets on quasar spectra of the Baryon Oscillation Spectroscopic Survey

    NASA Astrophysics Data System (ADS)

    Chen, Zhi-Fu; Gu, Qiu-Sheng; Zhou, Luwenjia; Chen, Yan-Mei

    2016-11-01

    In this paper, we extend our work of Papers I and II, which are assigned to systematically survey C IV λλ1548,1551 narrow absorption lines (NALs) with zabs ≪ zem on quasar spectra of the Baryon Oscillation Spectroscopic Survey (BOSS) to collect C IV NALs with zabs ≈ zem from blue to red wings of C IV λ1549 emission lines. Together with Papers I and II, we have collected a total number of 41 479 C IV NALs with 1.4544 ≤ zabs ≤ 4.9224 in surveyed spectral region redward of Lyα until red wing of C IV λ1549 emission line. We find that the stronger C IV NALs tend to be the more saturated absorptions, and associated systems (zabs ≈ zem) seem to have larger absorption strengths when compared to intervening ones (zabs ≪ zem). The redshift density evolution behaviour of absorbers (the number of absorbers per redshift path) is similar to the history of the cosmic star formation. When compared to the quasar-frame velocity (β) distribution of Mg II absorbers, the β distribution of C IV absorbers is broader at β ≈ 0, shows longer extended tail, and exhibits a larger dispersion for environmental absorptions. In addition, for associated C IV absorbers, we find that low-luminosity quasars seem to exhibit smaller β and stronger absorptions when compared to high-luminosity quasars.

  19. Comparative spectroscopic analysis of urinary calculi inhibition by Larrea Tridentata infusion and NDGA chemical extract

    NASA Astrophysics Data System (ADS)

    Manciu, Felicia

    2012-10-01

    In the present comparative spectroscopic study we try to understand calcium oxalate kidney stone formation as well as its inhibition by using a traditional medicine approach with Larrea Tridentata (LT) herbal extracts and nordihydroguaiaretic acid (NDGA), which is a chemical extract of the LT bush. The samples were synthesized without and with LT or NDGA using a simplified single diffusion gel growth technique. While the use of infusion from LT decreases the sizes of calcium oxalate crystals and also changes their structure from monohydrate for pure crystals to dihydrate for crystals grown with different amounts of inhibitor, both Raman and infrared absorption spectroscopic techniques, which are the methods of analysis employed in this work, reveal that NDGA is not responsible for the change in the morphology of calcium oxalate crystals and does not contribute significantly to the inhibition process. The presence of NDGA slightly affects the structure of the crystals by modifying the strength of the C-C bonds as seen in the Raman data. Also, the current infrared absorption results demonstrate the presence of NDGA in the samples through a vibrational line that corresponds to the double bond between carbon atoms of the ester group of NDGA.

  20. Mid-infrared spectroscopic analysis of saccharides in aqueous solutions with sodium chloride.

    PubMed

    Kanou, Mikihito; Kameoka, Takaharu; Suehara, Ken-Ichiro; Hashimoto, Atsushi

    2017-04-01

    The infrared spectral characteristics of three different types of disaccharides (trehalose, maltose, and sucrose) and four different types of monosaccharides (glucose, mannose, galactose, and fructose) in aqueous solutions with sodium chloride (NaCl) were determined. The infrared spectra were obtained using the FT-IR/ATR method and the absorption intensities respected the interaction between the saccharide and water with NaCl were determined. This study also focused on not only the glycosidic linkage position and the constituent monosaccharides, but also the concentration of the saccharides and NaCl and found that they have a significant influence on the infrared spectroscopic characterization of the disaccharides in an aqueous solution with NaCl. The absorption intensities representing the interaction between a saccharide and water with NaCl were spectroscopically determined. Additionally, the applications of MIR spectroscopy to obtain information about saccharide-NaCl interactions in foods and biosystems were suggested.

  1. Spectroscopic analysis of cinnamic acid using quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Vinod, K. S.; Periandy, S.; Govindarajan, M.

    2015-02-01

    In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

  2. 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.

  3. Spectroscopic quantification of extremely rare molecular species in the presence of interfering optical absorption

    DOEpatents

    Ognibene, Ted; Bench, Graham; McCartt, Alan Daniel; Turteltaub, Kenneth; Rella, Chris W.; Tan, Sze; Hoffnagle, John A.; Crosson, Eric

    2017-05-09

    Optical spectrometer apparatus, systems, and methods for analysis of carbon-14 including a resonant optical cavity configured to accept a sample gas including carbon-14, an optical source configured to deliver optical radiation to the resonant optical cavity, an optical detector configured to detect optical radiation emitted from the resonant cavity and to provide a detector signal; and a processor configured to compute a carbon-14 concentration from the detector signal, wherein computing the carbon-14 concentration from the detector signal includes fitting a spectroscopic model to a measured spectrogram, wherein the spectroscopic model accounts for contributions from one or more interfering species that spectroscopically interfere with carbon-14.

  4. Galaxy And Mass Assembly (GAMA): spectroscopic analysis

    NASA Astrophysics Data System (ADS)

    Hopkins, A. M.; Driver, S. P.; Brough, S.; Owers, M. S.; Bauer, A. E.; Gunawardhana, M. L. P.; Cluver, M. E.; Colless, M.; Foster, C.; Lara-López, M. A.; Roseboom, I.; Sharp, R.; Steele, O.; Thomas, D.; Baldry, I. K.; Brown, M. J. I.; Liske, J.; Norberg, P.; Robotham, A. S. G.; Bamford, S.; Bland-Hawthorn, J.; Drinkwater, M. J.; Loveday, J.; Meyer, M.; Peacock, J. A.; Tuffs, R.; Agius, N.; Alpaslan, M.; Andrae, E.; Cameron, E.; Cole, S.; Ching, J. H. Y.; Christodoulou, L.; Conselice, C.; Croom, S.; Cross, N. J. G.; De Propris, R.; Delhaize, J.; Dunne, L.; Eales, S.; Ellis, S.; Frenk, C. S.; Graham, Alister W.; Grootes, M. W.; Häußler, B.; Heymans, C.; Hill, D.; Hoyle, B.; Hudson, M.; Jarvis, M.; Johansson, J.; Jones, D. H.; van Kampen, E.; Kelvin, L.; Kuijken, K.; López-Sánchez, Á.; Maddox, S.; Madore, B.; Maraston, C.; McNaught-Roberts, T.; Nichol, R. C.; Oliver, S.; Parkinson, H.; Penny, S.; Phillipps, S.; Pimbblet, K. A.; Ponman, T.; Popescu, C. C.; Prescott, M.; Proctor, R.; Sadler, E. M.; Sansom, A. E.; Seibert, M.; Staveley-Smith, L.; Sutherland, W.; Taylor, E.; Van Waerbeke, L.; Vázquez-Mata, J. A.; Warren, S.; Wijesinghe, D. B.; Wild, V.; Wilkins, S.

    2013-04-01

    The Galaxy And Mass Assembly (GAMA) survey is a multiwavelength photometric and spectroscopic survey, using the AAOmega spectrograph on the Anglo-Australian Telescope to obtain spectra for up to ˜300 000 galaxies over 280 deg2, to a limiting magnitude of rpet < 19.8 mag. The target galaxies are distributed over 0 < z ≲ 0.5 with a median redshift of z ≈ 0.2, although the redshift distribution includes a small number of systems, primarily quasars, at higher redshifts, up to and beyond z = 1. The redshift accuracy ranges from σv ≈ 50 km s-1 to σv ≈ 100 km s-1 depending on the signal-to-noise ratio of the spectrum. Here we describe the GAMA spectroscopic reduction and analysis pipeline. We present the steps involved in taking the raw two-dimensional spectroscopic images through to flux-calibrated one-dimensional spectra. The resulting GAMA spectra cover an observed wavelength range of 3750 ≲ λ ≲ 8850 Å at a resolution of R ≈ 1300. The final flux calibration is typically accurate to 10-20 per cent, although the reliability is worse at the extreme wavelength ends, and poorer in the blue than the red. We present details of the measurement of emission and absorption features in the GAMA spectra. These measurements are characterized through a variety of quality control analyses detailing the robustness and reliability of the measurements. We illustrate the quality of the measurements with a brief exploration of elementary emission line properties of the galaxies in the GAMA sample. We demonstrate the luminosity dependence of the Balmer decrement, consistent with previously published results, and explore further how Balmer decrement varies with galaxy mass and redshift. We also investigate the mass and redshift dependencies of the [N II]/Hα versus [O III]/Hβ spectral diagnostic diagram, commonly used to discriminate between star forming and nuclear activity in galaxies.

  5. 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.

  6. 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 % ).

  7. 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.

  8. Absorption and emission spectroscopic characterisation of combined wildtype LOV1-LOV2 domain of phot from Chlamydomonas reinhardtii.

    PubMed

    Song, S-H; Dick, B; Zirak, P; Penzkofer, A; Schiereis, T; Hegemann, P

    2005-10-03

    An absorption and emission spectroscopic characterisation of the combined wild-type LOV1-LOV2 domain string (abbreviated LOV1/2) of phot from the green alga Chlamydomonas reinhardtii is carried out at pH 8. A LOV1/2-MBP fusion protein (MBP=maltose binding protein) and LOV1/2 with a His-tag at the C-terminus (LOV1/2-His) expressed in an Escherichia coli strain are investigated. Blue-light photo-excitation generates a non-fluorescent intermediate photoproduct (flavin-C(4a)-cysteinyl adduct with absorption peak at 390 nm). The photo-cycle dynamics is studied by dark-state absorption and fluorescence measurement, by following the temporal absorption and emission changes under blue and violet light exposure, and by measuring the temporal absorption and fluorescence recovery after light exposure. The fluorescence quantum yield, phi(F), of the dark adapted samples is phi(F)(LOV1/2-His) approximately 0.15 and phi(F)(LOV1/2-MBP) approximately 0.17. A bi-exponential absorption recovery after light exposure with a fast (in the several 10-s range) and a slow component (in the near 10-min range) are resolved. The quantum yield of photo-adduct formation, phi(Ad), is extracted from excitation intensity dependent absorption measurements. It decreases somewhat with rising excitation intensity. The behaviour of the combined wildtype LOV1-LOV2 double domains is compared with the behaviour of the separate LOV1 and LOV2 domains.

  9. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

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

    2017-01-01

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

  10. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

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

    2018-01-01

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

  11. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

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

    2009-01-01

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

  12. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

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

    2013-01-01

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

  13. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

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

    2010-01-01

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

  14. EVIDENCE FOR PHOTOIONIZATION-DRIVEN BROAD ABSORPTION LINE VARIABILITY

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

    Wang, Tinggui; Yang, Chenwei; Wang, Huiyuan

    2015-12-01

    We present a qualitative analysis of the variability of quasar broad absorption lines using the large multi-epoch spectroscopic data set of the Sloan Digital Sky Survey Data Release 10. We confirm that variations of absorption lines are highly coordinated among different components of the same ion or the same absorption component of different ions for C iv, Si iv, and N v. Furthermore, we show that the equivalent widths (EWs) of the lines decrease or increase statistically when the continuum brightens or dims. This is further supported by the synchronized variations of emission and absorption-line EWs when the well-established intrinsicmore » Baldwin effect for emission lines is taken into account. We find that the emergence of an absorption component is usually accompanied by the dimming of the continuum while the disappearance of an absorption-line component is accompanied by the brightening of the continuum. This suggests that the emergence or disappearance of a C iv absorption component is only the extreme case, when the ionic column density is very sensitive to continuum variations or the continuum variability the amplitude is larger. These results support the idea that absorption-line variability is driven mainly by changes in the gas ionization in response to continuum variations, that the line-absorbing gas is highly ionized, and in some extreme cases, too highly ionized to be detected in UV absorption lines. Due to uncertainties in the spectroscopic flux calibration, we cannot quantify the fraction of quasars with asynchronized continuum and absorption-line variations.« less

  15. 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

  16. Optical absorption and photoluminescence properties of Nd3+ doped mixed alkali phosphate glasses-spectroscopic investigations.

    PubMed

    Ratnakaram, Y C; Srihari, N V; Kumar, A Vijaya; Naidu, D Thirupathi; Chakradhar, R P S

    2009-02-01

    Spectroscopic investigations were performed on 68NH(4)H(2)PO(4).xLi(2)CO(3)(30-x)K(2)CO(3) and 68NH(4)H(2)PO(4).xNa(2)CO(3)(30-x)K(2)CO(3) (where x=5, 10, 15, 20 and 25) glasses containing 2 mol% Nd(2)O(3). Various spectroscopic parameters (Racah (E(1), E(2), E(3)), spin-orbit (xi(4f)) and configuration interaction (alpha)) are reported. Judd-Ofelt intensity parameters (Omega(2), Omega(4), Omega(6)) are calculated for Nd(3+) doped two mixed alkali phosphate glass matrices. From the magnitude of Judd-Ofelt parameters, covalency is studied as a function of x in the glass matrix. Using Judd-Ofelt intensity parameters, total radiative transition probabilities (A(T)), radiative lifetimes (tau(R)), branching ratios (beta) and integrated absorption cross sections (Sigma) have been computed for certain excited states of Nd(3+) in these mixed alkali phosphate glasses. Emission cross sections (sigma(P)) are calculated for the two transitions, (4)G(7/2)-->(4)I(11/2) and (4)G(7/2)-->(4)I(13/2) of Nd(3+) in these mixed alkali phosphate glasses. Optical band gaps (E(opt)) for direct and indirect transitions are reported.

  17. Spectroscopic properties of Sm3+ doped sodium-tellurite glasses: Judd-Ofelt analysis

    NASA Astrophysics Data System (ADS)

    Mawlud, Saman Q.; Ameen, Mudhafar M.; Sahar, Md. Rahim; Mahraz, Zahra Ashur Said; Ahmed, Kasim F.

    2017-07-01

    Modifying the optical response of rare earth doped inorganic glasses for diverse optical applications is the current challenge in materials science and technology. We report the enhancement of the visible emissions of the Sm3+ ions doped sodium-tellurite (TNS) glasses. The impacts of varying Sm3+ ions concentration on the spectroscopic properties of such glass samples are evaluated. Synthesized glass samples are characterized via emission and absorption measurements. The UV-Vis-NIR absorption spectra revealed nine absorption peaks which are assigned to the transitions from the ground level (6H5/2) to 6P3/2, 4I11/2, 6F11/2, 6F9/2, 6F7/2, 6F5/2, 6F3/2, 6H15/2 and 6F1/2 excited energy levels of Sm3+ ions. Emission spectra of the prepared glass under 404 nm excitation wavelength consisted of four bands centered at 561 nm, 598 nm, 643 nm and 704 nm which are originated from 4G5/2→6HJ (J = 5/2, 7/2, 9/2 and 11/2) transitions. The experimental oscillator strengths, fexp are calculated from the area under absorption bands. Using Judd-Ofelt theory and fit process of least square, the phenomenological intensity parameters Ωλ (λ = 2, 4, 6) are obtained. In order to evaluate potential applications of Sm3+ ions in telluride glasses, the spectroscopic parameters: radiative transition probability AR, branching ratio BR, radiative life time τr and stimulated emission cross section σλ for each band are calculated. These glass compositions could be a potential candidate for lasers.

  18. Catalog of Narrow Mg II Absorption Lines in the Baryon Oscillation Spectroscopic Survey

    NASA Astrophysics Data System (ADS)

    Chen, Zhi-Fu; Gu, Qiu-Sheng; Chen, Yan-Mei

    2015-12-01

    Using the Data Release 9 Quasar spectra from the Baryonic Oscillation Spectroscopic Survey, which does not include quasar spectra from the Sloan Digital Sky Survey Data Release 7, we detect narrow Mg ii λλ2796, 2803 absorption doublets in the spectral data redward of 1250 Å (quasar rest frame) until the red wing of the Mg ii λ2800 emission line. Our survey is limited to quasar spectra with a median signal-to-noise ratio < {{S}}/{{N}}> ≥slant 4 pixel-1 in the surveyed spectral region, resulting in a sample that contains 43,260 quasars. We have detected a total of 18,598 Mg ii absorption doublets with 0.2933 ≤ zabs ≤ 2.6529. About 75% of absorbers have an equivalent width at rest frame of {W}rλ 2796≥slant 1 \\mathringA . About 75% of absorbers have doublet ratios ({DR}={W}rλ 2796/{W}rλ 2803) in the range of 1 ≤ DR ≤ 2, and about 3.2% lie outside the range of 1 - σDR ≤ DR ≤ 2 + σDR. We characterize the detection false positives/negatives by the frequency of detected Mg ii absorption doublets in the limits of the S/N of the spectral data. The S/N = 4.5 limit is assigned a completeness fraction of 53% and tends to be complete when the S/N is greater than 4.5. The redshift number densities of all of the detected Mg ii absorbers moderately increase from z ≈ 0.4 to z ≈ 1.5, which parallels the evolution of the cosmic star formation rate density. Limiting our investigation to those quasars whose emission redshift can be determined from narrow emission lines, the relative velocities (β) of Mg ii absorbers have a complex distribution which probably consists of three classes of Mg ii absorbers: (1) cosmologically intervening absorbers; (2) environmental absorbers that reside within the quasar host galaxies or galaxy clusters; (3) quasar outflow absorbers. After subtracting contributions from cosmologically intervening absorbers and environmental absorbers, the β distribution of the Mg iiabsorbers might mainly be contributed by the quasar outflow

  19. Nanoantenna-Enhanced Infrared Spectroscopic Chemical Imaging.

    PubMed

    Kühner, Lucca; Hentschel, Mario; Zschieschang, Ute; Klauk, Hagen; Vogt, Jochen; Huck, Christian; Giessen, Harald; Neubrech, Frank

    2017-05-26

    Spectroscopic infrared chemical imaging is ideally suited for label-free and spatially resolved characterization of molecular species, but often suffers from low infrared absorption cross sections. Here, we overcome this limitation by utilizing confined electromagnetic near-fields of resonantly excited plasmonic nanoantennas, which enhance the molecular absorption by orders of magnitude. In the experiments, we evaporate microstructured chemical patterns of C 60 and pentacene with nanometer thickness on top of homogeneous arrays of tailored nanoantennas. Broadband mid-infrared spectra containing plasmonic and vibrational information were acquired with diffraction-limited resolution using a two-dimensional focal plane array detector. Evaluating the enhanced infrared absorption at the respective frequencies, spatially resolved chemical images were obtained. In these chemical images, the microstructured chemical patterns are only visible if nanoantennas are used. This confirms the superior performance of our approach over conventional spectroscopic infrared imaging. In addition to the improved sensitivity, our technique provides chemical selectivity, which would not be available with plasmonic imaging that is based on refractive index sensing. To extend the accessible spectral bandwidth of nanoantenna-enhanced spectroscopic imaging, we employed nanostructures with dual-band resonances, providing broadband plasmonic enhancement and sensitivity. Our results demonstrate the potential of nanoantenna-enhanced spectroscopic infrared chemical imaging for spatially resolved characterization of organic layers with thicknesses of several nanometers. This is of potential interest for medical applications which are currently hampered by state-of-art infrared techniques, e.g., for distinguishing cancerous from healthy tissues.

  20. X-ray absorption spectroscopic studies of mononuclear non-heme iron enzymes

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

    Westre, Tami E.

    Fe-K-edge X-ray absorption spectroscopy (XAS) has been used to investigate the electronic and geometric structure of the iron active site in non-heme iron enzymes. A new theoretical extended X-ray absorption fine structure (EXAFS) analysis approach, called GNXAS, has been tested on data for iron model complexes to evaluate the utility and reliability of this new technique, especially with respect to the effects of multiple-scattering. In addition, a detailed analysis of the 1s→3d pre-edge feature has been developed as a tool for investigating the oxidation state, spin state, and geometry of iron sites. Edge and EXAFS analyses have then been appliedmore » to the study of non-heme iron enzyme active sites.« less

  1. Quantum Entanglement Molecular Absorption Spectrum Simulator

    NASA Technical Reports Server (NTRS)

    Nguyen, Quang-Viet; Kojima, Jun

    2006-01-01

    Quantum Entanglement Molecular Absorption Spectrum Simulator (QE-MASS) is a computer program for simulating two photon molecular-absorption spectroscopy using quantum-entangled photons. More specifically, QE-MASS simulates the molecular absorption of two quantum-entangled photons generated by the spontaneous parametric down-conversion (SPDC) of a fixed-frequency photon from a laser. The two-photon absorption process is modeled via a combination of rovibrational and electronic single-photon transitions, using a wave-function formalism. A two-photon absorption cross section as a function of the entanglement delay time between the two photons is computed, then subjected to a fast Fourier transform to produce an energy spectrum. The program then detects peaks in the Fourier spectrum and displays the energy levels of very short-lived intermediate quantum states (or virtual states) of the molecule. Such virtual states were only previously accessible using ultra-fast (femtosecond) laser systems. However, with the use of a single-frequency continuous wave laser to produce SPDC photons, and QEMASS program, these short-lived molecular states can now be studied using much simpler laser systems. QE-MASS can also show the dependence of the Fourier spectrum on the tuning range of the entanglement time of any externally introduced optical-path delay time. QE-MASS can be extended to any molecule for which an appropriate spectroscopic database is available. It is a means of performing an a priori parametric analysis of entangled photon spectroscopy for development and implementation of emerging quantum-spectroscopic sensing techniques. QE-MASS is currently implemented using the Mathcad software package.

  2. Laser diode absorption spectroscopy for accurate CO(2) line parameters at 2 microm: consequences for space-based DIAL measurements and potential biases.

    PubMed

    Joly, Lilian; Marnas, Fabien; Gibert, Fabien; Bruneau, Didier; Grouiez, Bruno; Flamant, Pierre H; Durry, Georges; Dumelie, Nicolas; Parvitte, Bertrand; Zéninari, Virginie

    2009-10-10

    Space-based active sensing of CO(2) concentration is a very promising technique for the derivation of CO(2) surface fluxes. There is a need for accurate spectroscopic parameters to enable accurate space-based measurements to address global climatic issues. New spectroscopic measurements using laser diode absorption spectroscopy are presented for the preselected R30 CO(2) absorption line ((20(0)1)(III)<--(000) band) and four others. The line strength, air-broadening halfwidth, and its temperature dependence have been investigated. The results exhibit significant improvement for the R30 CO(2) absorption line: 0.4% on the line strength, 0.15% on the air-broadening coefficient, and 0.45% on its temperature dependence. Analysis of potential biases of space-based DIAL CO(2) mixing ratio measurements associated to spectroscopic parameter uncertainties are presented.

  3. Spectroscopic determination of anthraquinone in kraft pulping liquors using a membrane interface

    Treesearch

    X.S. Chai; X.T. Yang; Q.X. Hou; J.Y. Zhu; L.-G. Danielsson

    2003-01-01

    A spectroscopic technique for determining AQ in pulping liquor was developed to effectively separate AQ from dissolved lignin. This technique is based on a flow analysis system with a Nafion membrane interface. The AQ passed through the membrane is converted into its reduced form, AHQ, using sodium hydrosulfite. AHQ has distinguished absorption characteristics in the...

  4. Miniaturized differential optical absorption spectroscopy (DOAS) system for the analysis of NO2

    NASA Astrophysics Data System (ADS)

    Morales, J. Alberto; Walsh, James E.; Treacy, Jack E.; Garland, Wendy E.

    2003-03-01

    Current trends in optical design engineering are leading to the development of new systems which can analyze atmospheric pollutants in a fast and easy way, allowing remote-sensing and miniaturization at a low cost. A small portable fiber-optic based system is presented for the spectroscopic analysis of a common gas pollutant, NO2. The novel optical set-up described consists of a small telescope that collects ultraviolet-visible light from a xenon lamp located 600 m away. The light is coupled into a portable diode array spectrometer through a fiber-optic cable and the system is controlled by a lap-top computer where the spectra are recorded. Using the spectrum of the lamp as a reference, the absorption spectrum of the open path between the lamp and the telescope is calculated. Known absorption features in the NO2 spectrum are used to calculate the concentration of the pollutant using the principles of Differential Optical Absorption Spectroscopy (DOAS). Calibration is carried by using sample gas bags of known concentration of the pollutant. The results obtained demonstrate that it is possible to detect and determine NO2 concentrations directly from the atmosphere at typical environment levels by using an inexpensive field based fiber-optic spectrometer system.

  5. Spectroscopic thermoacoustic imaging of water and fat composition

    NASA Astrophysics Data System (ADS)

    Bauer, Daniel R.; Wang, Xiong; Vollin, Jeff; Xin, Hao; Witte, Russell S.

    2012-07-01

    During clinical studies, thermoacoustic imaging (TAI) failed to reliably identify malignant breast tissue. To increase detection capability, we propose spectroscopic TAI to differentiate samples based on the slope of their dielectric absorption. Phantoms composed of different ratios of water and fat were imaged using excitation frequencies between 2.7 and 3.1 GHz. The frequency-dependent slope of the TA signal was highly correlated with that of its absorption coefficient (R2 = 0.98 and p < 0.01), indicating spectroscopic TAI can distinguish materials based on their intrinsic dielectric properties. This approach potentially enhances cancer detection due to the increased water content of many tumors.

  6. Spectroscopic Doppler analysis for visible-light optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Shu, Xiao; Liu, Wenzhong; Duan, Lian; Zhang, Hao F.

    2017-12-01

    Retinal oxygen metabolic rate can be effectively measured by visible-light optical coherence tomography (vis-OCT), which simultaneously quantifies oxygen saturation and blood flow rate in retinal vessels through spectroscopic analysis and Doppler measurement, respectively. Doppler OCT relates phase variation between sequential A-lines to the axial flow velocity of the scattering medium. The detectable phase shift is between -π and π due to its periodicity, which limits the maximum measurable unambiguous velocity without phase unwrapping. Using shorter wavelengths, vis-OCT is more vulnerable to phase ambiguity since flow induced phase variation is linearly related to the center wavenumber of the probing light. We eliminated the need for phase unwrapping using spectroscopic Doppler analysis. We split the whole vis-OCT spectrum into a series of narrow subbands and reconstructed vis-OCT images to extract corresponding Doppler phase shifts in all the subbands. Then, we quantified flow velocity by analyzing subband-dependent phase shift using linear regression. In the phantom experiment, we showed that spectroscopic Doppler analysis extended the measurable absolute phase shift range without conducting phase unwrapping. We also tested this method to quantify retinal blood flow in rodents in vivo.

  7. The HITRAN 2008 Molecular Spectroscopic Database

    NASA Technical Reports Server (NTRS)

    Rothman, Laurence S.; Gordon, Iouli E.; Barbe, Alain; Benner, D. Chris; Bernath, Peter F.; Birk, Manfred; Boudon, V.; Brown, Linda R.; Campargue, Alain; Champion, J.-P.; hide

    2009-01-01

    This paper describes the status of the 2008 edition of the HITRAN molecular spectroscopic database. The new edition is the first official public release since the 2004 edition, although a number of crucial updates had been made available online since 2004. The HITRAN compilation consists of several components that serve as input for radiative-transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are not resolved; individual line parameters and absorption cross sections for bands in the ultra-violet; refractive indices of aerosols, tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for forty-two molecules including many of their isotopologues.

  8. Spectroscopic analysis of a novel Nd3+-activated barium borate glass for broadband laser amplification

    NASA Astrophysics Data System (ADS)

    Vázquez, G. V.; Muñoz H., G.; Camarillo, I.; Falcony, C.; Caldiño, U.; Lira, A.

    2015-08-01

    Spectroscopic parameters of a novel Nd3+-activated barium borate (BBONd) glass have been analyzed for broadband laser amplification. The Judd-Ofelt (JO) intensity parameters were determined through a systematic analysis of the absorption spectrum of Nd3+ ions in the BBONd glass. High values of the JO intensity parameters reveal a great centro-symmetrical loss of the Nd3+ sites and high covalency degree of the ligand field. The very high Ω6 intensity parameter value makes evident both a great structural distortion of the Nd3+ sites and a strong electron-phonon coupling between Nd3+ and free OH- ions, which is consistent with the phonon energy maximum (3442.1 cm-1) recorded by Raman spectroscopy. This strong electron-phonon coupling favors high effective bandwidth and gain bandwidth values of the laser emission (4F3/2 → 4I11/2) of Nd3+ ions. The electric-dipole oscillator strengths of all the Nd3+ absorption transitions, and in particular that of the hypersensitive transition (4I9/2 → 4G5/2), are enhanced by this great structural distortion of the host. Broadband laser amplification of the 4F3/2 → 4I11/2 emission (1062 nm) of Nd3+ ions in the BBONd glass pumped at 805 nm (4I9/2 → 4F5/2 + 2H9/2) is evaluated through the main fluorescent parameters in competition with non-radiative processes. In general, the BBONd glass exhibits spectroscopic parameters comparable with those reported in the literature for broadband laser amplification into the IR region.

  9. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    NASA Astrophysics Data System (ADS)

    Tyagi, A.; Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.; Mack, M.; Ghisla, S.

    2009-10-01

    The flavin dye 8-amino-8-demethyl- D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  10. Extended X-ray Absorption Fine Structure Study of Bond Constraints in Ge-Sb-Te Alloys

    DTIC Science & Technology

    2011-02-07

    Ray Absorption Spectroscopy, or EXAFS. Using the spectroscopic capabilities provided by the MCAT line at the Advanced Photon Source at Argonne...Absorption Spectroscopy, or EXAFS. Using the spectroscopic capabilities provided by the MCAT line at the Advanced Photon Source at Argonne National

  11. FESTR: Finite-Element Spectral Transfer of Radiation spectroscopic modeling and analysis code

    DOE PAGES

    Hakel, Peter

    2016-10-01

    Here we report on the development of a new spectral postprocessor of hydrodynamic simulations of hot, dense plasmas. Based on given time histories of one-, two-, and three-dimensional spatial distributions of materials, and their local temperature and density conditions, spectroscopically-resolved signals are computed. The effects of radiation emission and absorption by the plasma on the emergent spectra are simultaneously taken into account. This program can also be used independently of hydrodynamic calculations to analyze available experimental data with the goal of inferring plasma conditions.

  12. FESTR: Finite-Element Spectral Transfer of Radiation spectroscopic modeling and analysis code

    NASA Astrophysics Data System (ADS)

    Hakel, Peter

    2016-10-01

    We report on the development of a new spectral postprocessor of hydrodynamic simulations of hot, dense plasmas. Based on given time histories of one-, two-, and three-dimensional spatial distributions of materials, and their local temperature and density conditions, spectroscopically-resolved signals are computed. The effects of radiation emission and absorption by the plasma on the emergent spectra are simultaneously taken into account. This program can also be used independently of hydrodynamic calculations to analyze available experimental data with the goal of inferring plasma conditions.

  13. HST/COS Far-ultraviolet Spectroscopic Analysis of U Geminorum Following a Wide Outburst

    NASA Astrophysics Data System (ADS)

    Godon, Patrick; Shara, Michael M.; Sion, Edward M.; Zurek, David

    2017-12-01

    We used the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope (HST) to obtain a series of four far-ultraviolet (FUV; 915-2148 Å) spectroscopic observations of the prototypical dwarf nova U Geminorum during its cooling following a two-week outburst. Our FUV spectral analysis of the data indicates that the white dwarf (WD) cools from a temperature of ˜41,500 K, 15 days after the peak of the outburst, to ˜36,250 K, 56 days after the peak of the outburst, assuming a massive WD (log(g) = 8.8) and a distance of 100.4 ± 3.7 pc. These results are self-consistent with a ˜1.1 M ⊙ WD with a 5000 ± 200 km radius. The spectra show absorption lines of H I, He II, C II III IV, N III IV, O VI, S IV, Si II III IV, Al III, Ar III, and Fe II, but no emission features. We find suprasolar abundances of nitrogen, confirming the anomalous high N/C ratio. The FUV light curve reveals a ±5% modulation with the orbital phase, showing dips near phases 0.25 and ˜0.75, where the spectra exhibit an increase in the depth of some absorption lines and in particular strong absorption lines from Si II, Al III, and Ar III. The phase dependence we observe is consistent with material overflowing the disk rim at the hot spot, reaching a maximum elevation near phase 0.75, falling back at smaller radii near phase 0.5 where it bounces off the disk surface, and again rising above the disk near phase ˜0.25. There is a large scatter in the absorption lines’ velocities, especially for the silicon lines, while the carbon lines seem to match more closely the orbital velocity of the WD. This indicates that many absorption lines are affected by—or form in—the overflowing stream material veiling the WD, making the analysis of the WD spectra more difficult. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by AURA, Inc., under NASA contract NAS 5-26555.

  14. Quantifying the effect of finite spectral bandwidth on extinction coefficient of species in laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Singh, Manjeet; Singh, Jaswant; Singh, Baljit; Ghanshyam, C.

    2016-11-01

    The aim of this study is to quantify the finite spectral bandwidth effect on laser absorption spectroscopy for a wide-band laser source. Experimental analysis reveals that the extinction coefficient of an analyte is affected by the bandwidth of the spectral source, which may result in the erroneous conclusions. An approximate mathematical model has been developed for optical intensities having Gaussian line shape, which includes the impact of source's spectral bandwidth in the equation for spectroscopic absorption. This is done by introducing a suitable first order and second order bandwidth approximation in the Beer-Lambert law equation for finite bandwidth case. The derived expressions were validated using spectroscopic analysis with higher SBW on a test sample, Rhodamine B. The concentrations calculated using proposed approximation, were in significant agreement with the true values when compared with those calculated with conventional approach.

  15. Photoionization-driven Absorption-line Variability in Balmer Absorption Line Quasar LBQS 1206+1052

    NASA Astrophysics Data System (ADS)

    Sun, Luming; Zhou, Hongyan; Ji, Tuo; Jiang, Peng; Liu, Bo; Liu, Wenjuan; Pan, Xiang; Shi, Xiheng; Wang, Jianguo; Wang, Tinggui; Yang, Chenwei; Zhang, Shaohua; Miller, Lauren P.

    2017-04-01

    In this paper we present an analysis of absorption-line variability in mini-BAL quasar LBQS 1206+1052. The Sloan Digital Sky Survey spectrum demonstrates that the absorption troughs can be divided into two components of blueshift velocities of ˜700 and ˜1400 km s-1 relative to the quasar rest frame. The former component shows rare Balmer absorption, which is an indicator of high-density absorbing gas; thus, the quasar is worth follow-up spectroscopic observations. Our follow-up optical and near-infrared spectra using MMT, YFOSC, TSpec, and DBSP reveal that the strengths of the absorption lines vary for both components, while the velocities do not change. We reproduce all of the spectral data by assuming that only the ionization state of the absorbing gas is variable and that all other physical properties are invariable. The variation of ionization is consistent with the variation of optical continuum from the V-band light curve. Additionally, we cannot interpret the data by assuming that the variability is due to a movement of the absorbing gas. Therefore, our analysis strongly indicates that the absorption-line variability in LBQS 1206+1052 is photoionization driven. As shown from photoionization simulations, the absorbing gas with blueshift velocity of ˜700 km s-1 has a density in the range of 109 to 1010 cm-3 and a distance of ˜1 pc, and the gas with blueshift velocity of ˜1400 km s-1 has a density of 103 cm-3 and a distance of ˜1 kpc.

  16. New Developments of Broadband Cavity Enhanced Spectroscopic Techniques

    NASA Astrophysics Data System (ADS)

    Walsh, A.; Zhao, D.; Linnartz, H.; Ubachs, W.

    2013-06-01

    In recent years, cavity enhanced spectroscopic techniques, such as cavity ring-down spectroscopy (CRDS), cavity enhanced absorption spectroscopy (CEAS), and broadband cavity enhanced absorption spectroscopy (BBCEAS), have been widely employed as ultra-sensitive methods for the measurement of weak absorptions and in the real-time detection of trace species. In this contribution, we introduce two new cavity enhanced spectroscopic concepts: a) Optomechanical shutter modulated BBCEAS, a variant of BBCEAS capable of measuring optical absorption in pulsed systems with typically low duty cycles. In conventional BBCEAS applications, the latter substantially reduces the signal-to-noise ratio (S/N), consequently also reducing the detection sensitivity. To overcome this, we incorporate a fast optomechanical shutter as a time gate, modulating the detection scheme of BBCEAS and increasing the effective duty cycle reaches a value close to unity. This extends the applications of BBCEAS into pulsed samples and also in time-resolved studies. b) Cavity enhanced self-absorption spectroscopy (CESAS), a new spectroscopic concept capable of studying light emitting matter (plasma, flames, combustion samples) simultaneously in absorption and emission. In CESAS, a sample (plasma, flame or combustion source) is located in an optically stable cavity consisting of two high reflectivity mirrors, and here it acts both as light source and absorbing medium. A high detection sensitivity of weak absorption is reached without the need of an external light source, such as a laser or broadband lamp. The performance is illustrated by the first CESAS result on a supersonically expanding hydrocarbon plasma. We expect CESAS to become a generally applicable analytical tool for real time and in situ diagnostics. A. Walsh, D. Zhao, W. Ubachs, H. Linnartz, J. Phys. Chem. A, {dx.doi.org/10.1021/jp310392n}, in press, 2013. A. Walsh, D. Zhao, H. Linnartz Rev. Sci. Instrum. {84}(2), 021608 2013. A. Walsh, D. Zhao

  17. Photometric and Spectroscopic Analysis for the Determination of Physical Parameters of an Eclipsing Binary Star System

    NASA Astrophysics Data System (ADS)

    Reid, Piper

    2013-01-01

    A binary star system is a pair of stars that are bound together by gravity. Most of the stars that we see in the night sky are members of multiple star systems. A system of stars where one star passes in front of the other (as observed from Earth) on a periodic basis is called an eclipsing binary. Eclipsing binaries can have very short rotational periods and in all cases these pairs of stars are so far away that they can only be resolved from Earth as a single point of light. The interaction of the two stars serves to produce physical phenomena that can be observed and used to study stellar properties. By careful data collection and analysis is it possible for an amateur astronomer using commercial, low cost equipment (including a home built spectroscope) to gather photometric (brightness versus time) and spectroscopic (brightness versus wavelength) data, analyze the data, and calculate the physical properties of a binary star system? Using a CCD camera, tracking mount and telescope photometric data of BB Pegasi was collected and a light curve produced. 57 Cygni was also studied using a spectroscope, tracking mount and telescope to prove that Doppler shift of Hydrogen Balmer absorption lines can be used to determine radial velocity. The orbital period, orbital velocity, radius of each star, separation of the two stars and mass of each star was calculated for the eclipsing binary BB Pegasi using photometric and spectroscopic data and Kepler’s 3rd Law. These data were then compared to published data. By careful use of consumer grade astronomical equipment it is possible for an amateur astronomer to determine an array of physical parameters of a distant binary star system from a suburban setting.

  18. Structural study of aggregated β-carotene by absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Lu, Li Ping; Wei, Liang Shu

    2017-10-01

    By UV-visible absorption spectroscope, the aggregated β-carotene in hydrated ethanol was studied in the temperature range of 5 55°C, with different ethanol/water ratio. And the structural evolutions of these aggregates with time were detected. The spectrophotometric analysis showed that the aggregate of β-carotene formed in 1:1 ethanol/water solution transfered from H-type to J-type with temperature increase. In 2:1 ethanol/water solution a new type of aggregate with strong coupling was predicated by the appearing absorption peak located at about 550 nm. In the time scales of 48 houses all the aggregated structures were stable, but the absorption intensity decreased with time. It was concluded that the types of aggregated β-carotene which wouldn't change with time depended on the solvent composition and temperature.

  19. Photoionization-driven Absorption-line Variability in Balmer Absorption Line Quasar LBQS 1206+1052

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

    Sun, Luming; Zhou, Hongyan; Ji, Tuo

    In this paper we present an analysis of absorption-line variability in mini-BAL quasar LBQS 1206+1052. The Sloan Digital Sky Survey spectrum demonstrates that the absorption troughs can be divided into two components of blueshift velocities of ∼700 and ∼1400 km s{sup −1} relative to the quasar rest frame. The former component shows rare Balmer absorption, which is an indicator of high-density absorbing gas; thus, the quasar is worth follow-up spectroscopic observations. Our follow-up optical and near-infrared spectra using MMT, YFOSC, TSpec, and DBSP reveal that the strengths of the absorption lines vary for both components, while the velocities do notmore » change. We reproduce all of the spectral data by assuming that only the ionization state of the absorbing gas is variable and that all other physical properties are invariable. The variation of ionization is consistent with the variation of optical continuum from the V -band light curve. Additionally, we cannot interpret the data by assuming that the variability is due to a movement of the absorbing gas. Therefore, our analysis strongly indicates that the absorption-line variability in LBQS 1206+1052 is photoionization driven. As shown from photoionization simulations, the absorbing gas with blueshift velocity of ∼700 km s{sup −1} has a density in the range of 10{sup 9} to 10{sup 10} cm{sup −3} and a distance of ∼1 pc, and the gas with blueshift velocity of ∼1400 km s{sup −1} has a density of 10{sup 3} cm{sup −3} and a distance of ∼1 kpc.« less

  20. 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.

  1. 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.

  2. Apparatus and method for spectroscopic analysis of scattering media

    DOEpatents

    Strobl, Karlheinz; Bigio, Irving J.; Loree, Thomas R.

    1994-01-01

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

  3. FUSE SPECTROSCOPIC ANALYSIS OF THE SLOWEST SYMBIOTIC NOVA AG PEG DURING QUIESCENCE

    NASA Astrophysics Data System (ADS)

    Sion, Edward Michael; Godon, Patrick; Katynski, Marcus; Mikolajewska, Joanna

    2018-01-01

    We present a far ultraviolet spectroscopic analysis of the slowest known symbiotic nova AG Peg (MIII giant + hot white dwarf; P_orb = 818.4 days) which underwent a nova explosion in 1850 followed by a very slow decline that did not end until ~ 1996, marking the beginning of queiscence. Eight years of quiescence ended in June 2015, when AG Peg exhibited a Z And-type outburst with an optical amplitude of ~ 3 magnitudes. We have carried out accretion disk and WD photosphere synthetic spectral modeling of a FUSE spectrum (Froning et al. 2014) obtained on June 5.618, 2003 during the quiescence intervai ~ 12 years before the 2015 outburst. The spectrum is heavily affected by ISM absorption as well as strong broad emission lines. We de-reddened the FUSE fluxes with E(B-V) = 0.10 which is the maximum galactic reddening in the direction of AG Peg and took the distance of 800 pc (Kenyon et al. 1993) but used a range of white dwarf masses, surface temperatures and disk inclination angles. Our analysis also incororates archival HST FOS spectra obtained in 1996 at the onset of quiescence, 147 years after the 1850 nova explosion. The results of our analysis are presented and implications are discussed.This work is supported in part by NASA ADP grant NNX17AF36G to Villanova University.

  4. The HITRAN2016 Molecular Spectroscopic Database

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

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

    This article 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, 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 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. Finally, a powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.« less

  5. The HITRAN2016 Molecular Spectroscopic Database

    DOE PAGES

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

    2017-07-05

    This article 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, 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 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. Finally, a powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.« less

  6. 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.

  7. Molecular dynamics and a spectroscopic study of sulfur dioxide absorption by an ionic liquid and its mixtures with PEO.

    PubMed

    Hoher, Karina; Cardoso, Piercarlo F; Lepre, Luiz F; Ando, Rômulo A; Siqueira, Leonardo J A

    2016-10-19

    An investigation comprising experimental techniques (absorption capacity of SO 2 and vibrational spectroscopy) and molecular simulations (thermodynamics, structure, and dynamics) has been performed for the polymer poly(ethylene oxide) (PEO), the ionic liquid butyltrimethylammonium bis(trifluoromethylsulfonyl)imide ([N 4111 ][Tf 2 N]) and their mixtures as sulfur dioxide (SO 2 ) absorbing materials. The polymer PEO has higher capacity to absorb SO 2 than the neat ionic liquid, whereas the mixtures presented intermediary absorption capacities. The band assigned to the symmetric stretching band of SO 2 at ca. 1140 cm -1 , which is considered a spectroscopic probe for the strength of SO 2 interactions with its neighborhood, shifts to lower wavenumbers as more negative total interaction energy values of SO 2 were evaluated from the simulations. The solvation free energy of SO 2 , ΔG sol , correlates linearly with the absorption capacity of SO 2 . The negative values of ΔG sol are due to negative and positive values of enthalpy and entropy, respectively. In the ionic liquid, SO 2 weakens the cation-anion interactions, whereas in the mixture with a high content of PEO these interactions are slightly increased. Such effects were correlated with the relative population of cisoid and transoid conformers of Tf 2 N anions as revealed by Raman spectroscopy. Moreover, the presence of SO 2 in the systems provokes the increase of diffusion coefficients of the absorbing species in comparison with the systems without the gas. Proper to the slow dynamics of the polymer, the diffusion coefficient of ions and SO 2 diminishes with the increase of the PEO content.

  8. Ultraviolet-Absorption Spectroscopic Biofilm Monitor

    NASA Technical Reports Server (NTRS)

    Micheels, Ronald H.

    2004-01-01

    An ultraviolet-absorption spectrometer system has been developed as a prototype instrument to be used in continuous, real-time monitoring to detect the growth of biofilms. Such monitoring is desirable because biofilms are often harmful. For example, biofilms in potable-water and hydroponic systems act as both sources of pathogenic bacteria that resist biocides and as a mechanism for deterioration (including corrosion) of pipes. Biofilms formed from several types of hazardous bacteria can thrive in both plant-growth solutions and low-nutrient media like distilled water. Biofilms can also form in condensate tanks in air-conditioning systems and in industrial heat exchangers. At present, bacteria in potable-water and plant-growth systems aboard the space shuttle (and previously on the Mir space station) are monitored by culture-plate counting, which entails an incubation period of 24 to 48 hours for each sample. At present, there are no commercially available instruments for continuous monitoring of biofilms in terrestrial or spaceborne settings.

  9. Small main-belt asteroid spectroscopic survey: Initial results

    NASA Technical Reports Server (NTRS)

    Xu, Shui; Binzel, Richard P.; Burbine, Thomas H.; Bus, Schelte J.

    1995-01-01

    The spectral characterization of small asteroids is important for understanding the evolution of their compositional and mineralogical properties. We report the results of a CCD spectroscopic survey of small main-belt asteroids which we call the Small Main-belt Asteroid Spectroscopic Survey (SMASS). Spectra of 316 asteroids were obtained, with wavelength coverage ranging from 4000 to 10000 A (0.4 to 1 micrometers). More than half of the objects in our survey have diameters less than 20 km. Survey results include the identification of the first object resembling ordinary chondrite meteorites among the main-belt asteroids (Binzel, R. P., et al, 1993) and observations of more than 20 asteroids showing basaltic achondrite spectral absorption features that strongly link Vesta as the parent body for the basaltic achondrite meteorites (Binzel, R. P., and S. Xu 1993). A potential Mars-crossing asteroid analog to ordinary chondrite meteorites (H chondrites), 2078 Nanking, is reported here. Through a principal component analysis, we have assigned classifications to the members of our sample. The majority of the small main-belt asteroids belong to S and C classes, similar to large asteroids. Our analysis shows that two new classes are justified which we label as J and O. Small asteroids display more diversity in spectral absorption features than the larger ones, which may indicate a greater variation of compositions in the small asteroid population. We found a few candidates for olivine-rich asteroids within the S class. Although the total number of olivine-rich candidates is relatively small, we present evidence suggesting that such objects are more prevalent at smaller sizes.

  10. Combined spectroscopic and quantum chemical studies of ezetimibe

    NASA Astrophysics Data System (ADS)

    Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti

    2016-12-01

    Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

  11. 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

  12. 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

  13. The GEISA Spectroscopic Database System in its latest Edition

    NASA Astrophysics Data System (ADS)

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

    2009-04-01

    GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Spectroscopic Information)[1] is a computer-accessible spectroscopic database system, designed to facilitate accurate forward planetary radiative transfer calculations using a line-by-line and layer-by-layer approach. It was initiated in 1976. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer on board the METOP European satellite -http://earth-sciences.cnes.fr/IASI/)) through the GEISA/IASI database[2] derived from GEISA. Since the Metop (http://www.eumetsat.int) launch (October 19th 2006), GEISA/IASI is the reference spectroscopic database for the validation of the level-1 IASI data, using the 4A radiative transfer model[3] (4A/LMD http://ara.lmd.polytechnique.fr; 4A/OP co-developed by LMD and Noveltis with the support of CNES). Also, GEISA is involved in planetary research, i.e.: modelling of Titan's atmosphere, in the comparison with observations performed by Voyager: http://voyager.jpl.nasa.gov/, or by ground-based telescopes, and by the instruments on board the Cassini-Huygens mission: http://www.esa.int/SPECIALS/Cassini-Huygens/index.html. The updated 2008 edition of GEISA (GEISA-08), a system comprising three independent sub-databases devoted, respectively, to line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols, will be described. Spectroscopic parameters quality requirement will be discussed in the context of comparisons between observed or simulated Earth's and other planetary atmosphere spectra. GEISA is implemented on the CNES/CNRS Ether Products and Services Centre WEB site (http://ether.ipsl.jussieu.fr), where all archived spectroscopic data can be handled through general and user friendly associated management software facilities. More than 350 researchers are

  14. 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.

  15. 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.

  16. Alteration of fluorescent protein spectroscopic properties upon cryoprotection.

    PubMed

    von Stetten, David; Batot, Gaëlle O; Noirclerc-Savoye, Marjolaine; Royant, Antoine

    2012-11-01

    Cryoprotection of a protein crystal by addition of small-molecule compounds may sometimes affect the structure of its active site. The spectroscopic and structural effects of the two cryoprotectants glycerol and ethylene glycol on the cyan fluorescent protein Cerulean were investigated. While glycerol had almost no noticeable effect, ethylene glycol was shown to induce a systematic red shift of the UV-vis absorption and fluorescence emission spectra. Additionally, ethylene glycol molecules were shown to enter the core of the protein, with one of them binding in close vicinity to the chromophore, which provides a sound explanation for the observed spectroscopic changes. These results highlight the need to systematically record spectroscopic data on crystals of light-absorbing proteins and reinforce the notion that fluorescent proteins must not been seen as rigid structures.

  17. 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.

  18. Ellipsometric analysis and optical absorption characterization of gallium phosphide nanoparticulate thin film

    NASA Astrophysics Data System (ADS)

    Zhang, Qi-Xian; Wei, Wen-Sheng; Ruan, Fang-Ping

    2011-04-01

    Gallium phosphide (GaP) nanoparticulate thin films were easily fabricated by colloidal suspension deposition via GaP nanoparticles dispersed in N,N-dimethylformamide. The microstructure of the film was performed by x-ray diffraction, high resolution transmission electron microscopy and field emission scanning electron microscopy. The film was further investigated by spectroscopic ellipsometry. After the model GaP+void|SiO2 was built and an effective medium approximation was adopted, the values of the refractive index n and the extinction coefficient k were calculated for the energy range of 0.75 eV-4.0 eV using the dispersion formula in DeltaPsi2 software. The absorption coefficient of the film was calculated from its k and its energy gaps were further estimated according to the Tauc equation, which were further verified by its fluorescence spectrum measurement. The structure and optical absorption properties of the nanoparticulate films are promising for their potential applications in hybrid solar cells.

  19. Picosecond flash spectroscopic studies on ultraviolet stabilizers and stabilized polymers

    NASA Technical Reports Server (NTRS)

    Scott, G. W.

    1982-01-01

    Spectroscopic and excited state decay kinetics are reported for monomeric and polymeric forms of ultraviolet stabilizers in the 2-(2'-hydroxyphenyl)-benzotriazole and 2-hydroxybenzophenone classes. For some of these molecules in various solvents at room temperature, (1) ground state absorption spectra, (2) emission spectra, (3) picosecond time-resolved transient absorption spectra, (4) ground state absorption recovery kinetics, (5) emission kinetics, and (6) transient absorption kinetics are reported. In the solid state at low temperatures, emission spectra and their temperature dependent kinetics up to approximately 200K as well as, in one case, the 12K excitation spectra of the observed dual emission are also reported.

  20. MAPPING THE DYNAMICS OF COLD GAS AROUND SGR A* THROUGH 21 cm ABSORPTION

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

    Christian, Pierre; Loeb, Abraham, E-mail: pchristian@cfa.harvard.edu

    2015-11-20

    The presence of a circumnuclear stellar disk around Sgr A* and megamaser systems near other black holes indicates that dense neutral disks can be found in galactic nuclei. We show that depending on their inclination angle, optical depth, and spin temperature, these disks could be observed spectroscopically through 21 cm absorption. Related spectroscopic observations of Sgr A* can determine its HI disk parameters and the possible presence of gaps in the disk. Clumps of dense gas similar to the G2 could could also be detected in 21 cm absorption against Sgr A* radio emission.

  1. Highly specific spectroscopic photoacoustic molecular imaging of dynamic optical absorption shifts of an antibody-ICG contrast agent (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Wilson, Katheryne E.; Bachawal, Sunitha; Abou-Elkacem, Lotfi; Jensen, Kristen C.; Machtaler, Steven; Tian, Lu; Willmann, Juergen K.

    2017-03-01

    Improved techniques for breast cancer screening are critically needed as current methods lack diagnostic accuracy. Using spectroscopic photoacoustic (sPA) molecular imaging with a priori knowledge of optical absorption spectra allows suppression of endogenous background signal, increasing the overall sensitivity and specificity of the modality to exogenous contrast agents. Here, sPA imaging was used to monitor antibody-indocyanine green (ICG) conjugates as they undergo optical absorption spectrum shifts after cellular endocytosis and degradation to allow differentiation between normal murine mammary glands from breast cancer by enhancing molecular imaging signal from target (B7-H3)-bound antibody-ICG. First, B7-H3 was shown to have highly specific (AUC of 0.93) expression on both vascular endothelium and tumor stroma in malignant lesions through quantitative immunohistochemical staining of B7-H3 on 279 human samples (normal (n=53), benign lesions (11 subtypes, n=182), breast cancers (4 subtypes, n=97)), making B7-H3 a promising target for sPA imaging. Second, absorption spectra of intracellular and degraded B7-H3-ICG and Isotype control (Iso-ICG) were characterized through in vitro and in vivo experiments. Finally, a transgenic murine breast cancer model (FVB/N-Tg(MMTVPyMT)634Mul) was imaged, and sPA imaging in found a 3.01 (IQR 2.63, 3.38, P<0.001) fold increase in molecular B7-H3-ICG signal in tumors (n=80) compared to control conditions (B7-H3-ICG in tumor negative animals (n=60), Iso-ICG (n=30), blocking B7-H3+B7-H3-ICG (n=20), and free ICG (n=20)) despite significant tumor accumulation of Iso-ICG, confirmed through ex vivo histology. Overall, leveraging anti-B7-H3 antibody-ICG contrast agents, which have dynamic optical absorption spectra representative of molecular interactions, allows for highly specific sPA imaging of murine breast cancer.

  2. Application of second derivative spectroscopy for increasing molecular specificity of Fourier transform infrared spectroscopic imaging of articular cartilage.

    PubMed

    Rieppo, L; Saarakkala, S; Närhi, T; Helminen, H J; Jurvelin, J S; Rieppo, J

    2012-05-01

    Fourier transform infrared (FT-IR) spectroscopic imaging is a promising method that enables the analysis of spatial distribution of biochemical components within histological sections. However, analysis of FT-IR spectroscopic data is complicated since absorption peaks often overlap with each other. Second derivative spectroscopy is a technique which enhances the separation of overlapping peaks. The objective of this study was to evaluate the specificity of the second derivative peaks for the main tissue components of articular cartilage (AC), i.e., collagen and proteoglycans (PGs). Histological bovine AC sections were measured before and after enzymatic removal of PGs. Both formalin-fixed sections (n = 10) and cryosections (n = 6) were investigated. Relative changes in the second derivative peak heights caused by the removal of PGs were calculated for both sample groups. The results showed that numerous peaks, e.g., peaks located at 1202 cm(-1) and 1336 cm(-1), altered less than 5% in the experiment. These peaks were assumed to be specific for collagen. In contrast, two peaks located at 1064 cm(-1) and 1376 cm(-1) were seen to alter notably, approximately 50% or more. These peaks were regarded to be specific for PGs. The changes were greater in cryosections than formalin-fixed sections. The results of this study suggest that the second derivative spectroscopy offers a practical and more specific method than routinely used absorption spectrum analysis methods to obtain compositional information on AC with FT-IR spectroscopic imaging. Copyright © 2012 Osteoarthritis Research Society International. Published by Elsevier Ltd. All rights reserved.

  3. Multiband Photometric and Spectroscopic Analysis of HV Cnc

    NASA Astrophysics Data System (ADS)

    Gökay, G.; Gürol, B.; Derman, E.

    2013-11-01

    In this paper, radial velocity and VI- and JHKS - (Two Micron All Sky Survey) band photometric data of the detached system HV Cnc have been analyzed. The primary component of HV Cnc, which is a member of the M67 cluster, is suspected to be either a blue straggler or turn-off star. The system is a single-lined spectroscopic binary and its light curve shows a total eclipse. Spectroscopic observations of the system revealed the third component, which shows contribution to the total light of the system. Light curve and radial velocity data have been analyzed using the Wilson-Devinney (W-D) code and JHKS filter definitions computed for the W-D code in this work. Our analysis shows that the mass and radius of the primary and secondary components are 1.31 M ⊙, 0.52 M ⊙, 1.87 R ⊙, and 0.48 R ⊙, respectively. All results are compared with previously published literature values and discussed.

  4. Spectroscopic analysis technique for arc-welding process control

    NASA Astrophysics Data System (ADS)

    Mirapeix, Jesús; Cobo, Adolfo; Conde, Olga; Quintela, María Ángeles; López-Higuera, José-Miguel

    2005-09-01

    The spectroscopic analysis of the light emitted by thermal plasmas has found many applications, from chemical analysis to monitoring and control of industrial processes. Particularly, it has been demonstrated that the analysis of the thermal plasma generated during arc or laser welding can supply information about the process and, thus, about the quality of the weld. In some critical applications (e.g. the aerospace sector), an early, real-time detection of defects in the weld seam (oxidation, porosity, lack of penetration, ...) is highly desirable as it can reduce expensive non-destructive testing (NDT). Among others techniques, full spectroscopic analysis of the plasma emission is known to offer rich information about the process itself, but it is also very demanding in terms of real-time implementations. In this paper, we proposed a technique for the analysis of the plasma emission spectrum that is able to detect, in real-time, changes in the process parameters that could lead to the formation of defects in the weld seam. It is based on the estimation of the electronic temperature of the plasma through the analysis of the emission peaks from multiple atomic species. Unlike traditional techniques, which usually involve peak fitting to Voigt functions using the Levenberg-Marquardt recursive method, we employ the LPO (Linear Phase Operator) sub-pixel algorithm to accurately estimate the central wavelength of the peaks (allowing an automatic identification of each atomic species) and cubic-spline interpolation of the noisy data to obtain the intensity and width of the peaks. Experimental tests on TIG-welding using fiber-optic capture of light and a low-cost CCD-based spectrometer, show that some typical defects can be easily detected and identified with this technique, whose typical processing time for multiple peak analysis is less than 20msec. running in a conventional PC.

  5. 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.

  6. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

    PubMed

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Analysis of the Spectroscopic Aspects of Cationic Dye Basic Orange 21.

    PubMed

    Eizig, Zehavit; Major, Dan T; Kasdan, Harvey L; Afrimzon, Elena; Zurgil, Naomi; Sobolev, Maria; Deutsch, Mordechai

    2015-09-24

    Spectroscopic properties of cationic dye basic orange 21 (BO21) in solutions, in solids, and within leukocytes were examined. Results obtained with solutions indicate that influence of variables such as pH, viscosity, salt composition, and various proteins on the absorption spectrum of BO21 is negligible. However, in the presence of heparin, a blue shift (484-465 nm) is observed, which is attributed to the aggregation of BO21 on the polyanion. Applying density functional theory demonstrates that in aqueous solutions (a) the formation of BO21 oligomers is thermodynamically favorable, they are oriented in an antiparallel dipolar arrangement, and their binding energies are lower than those of parallel dipolar arrangements, (b) association between BO21 aggregates and heparin is highly favorable, and (c) the blue shift is due to the mixing of π → π* transitions caused by BO21 molecule stacking. However, when embedded in basophils, the absorption spectra of intracellular BO21 is extremely red-shifted, with two peaks (at 505 and 550 nm) found to be attributed to BO21 and the BO21-heparin complex, respectively, which are intracellularly hosted in nonaqueous environments. Initial evidence of the ability to differentiate between leukocyte types by BO21 is presented.

  8. VizieR Online Data Catalog: Spectroscopic analysis of 348 red giants (Zielinski+, 2012)

    NASA Astrophysics Data System (ADS)

    Zielinski, P.; Niedzielski, A.; Wolszczan, A.; Adamow, M.; Nowak, G.

    2012-10-01

    The atmospheric parameters were derived using a strictly spectroscopic method based on the LTE analysis of equivalent widths of FeI and FeII lines. With existing photometric data and the Hipparcos parallaxes, we estimated stellar masses and ages via evolutionary tracks fitting. The stellar radii were calculated from either estimated masses and the spectroscopic logg or from the spectroscopic Teff and estimated luminosities. The absolute radial velocities were obtained by cross-correlating spectra with a numerical template. Our high-quality, high-resolution optical spectra have been collected since 2004 with the Hobby-Eberly Telescope (HET), located in the McDonald Observatory. The telescope was equipped with the High Resolution Spectrograph (HRS; R~60000 resolution). (2 data files).

  9. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F.; Reid, Ray D.

    2012-01-01

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

  10. Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir

    NASA Astrophysics Data System (ADS)

    Fathima Rizwana, B.; Prasana, Johanan Christian; Abraham, Christina Susan; Muthu, S.

    2018-07-01

    Entecavir, a new deoxyguanine nucleoside analogue, is a selective inhibitor of the replication of the hepatitis B virus. In the present study, Quantum mechanical approach was carried out on the title compound to study the vibrational spectrum, the stability of the compound, the intermolecular and intramolecular interactions by using Density Functional Theory (DFT) with B3LYP 6-311++G(d,p) basis set. The B3LYP/DFT method was chosen because diverse studies have shown that the results obtained with it are in good agreement with those determined by other costly computational methods. The computational methods were aided by the experimental spectroscopic techniques, namely FTIR and FT Raman spectroscopies. The optimized molecular geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities were calculated. The calculated HOMO and LUMO energies were found to be -6.397 eV and -1.504 eV which indicate the charge transfer within the molecule. The maximum absorption wavelength and the band gap energy of the title compound were obtained from the UV absorption spectrum computed theoretically. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The molecule orbital contributions are studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. Molecular electrostatic potential (MEP), First order hyperpolarizability, Hirshfield surface analysis and Fukui functions calculation were also performed. From the calculations the first order hyperpolarizability was found to be 2.3854 × 10-30 esu. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures have been calculated. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.

  11. Spectroscopic determination of leaf biochemistry using band-depth analysis of absorption features and stepwise multiple linear regression

    USGS Publications Warehouse

    Kokaly, R.F.; Clark, R.N.

    1999-01-01

    We develop a new method for estimating the biochemistry of plant material using spectroscopy. Normalized band depths calculated from the continuum-removed reflectance spectra of dried and ground leaves were used to estimate their concentrations of nitrogen, lignin, and cellulose. Stepwise multiple linear regression was used to select wavelengths in the broad absorption features centered at 1.73 ??m, 2.10 ??m, and 2.30 ??m that were highly correlated with the chemistry of samples from eastern U.S. forests. Band depths of absorption features at these wavelengths were found to also be highly correlated with the chemistry of four other sites. A subset of data from the eastern U.S. forest sites was used to derive linear equations that were applied to the remaining data to successfully estimate their nitrogen, lignin, and cellulose concentrations. Correlations were highest for nitrogen (R2 from 0.75 to 0.94). The consistent results indicate the possibility of establishing a single equation capable of estimating the chemical concentrations in a wide variety of species from the reflectance spectra of dried leaves. The extension of this method to remote sensing was investigated. The effects of leaf water content, sensor signal-to-noise and bandpass, atmospheric effects, and background soil exposure were examined. Leaf water was found to be the greatest challenge to extending this empirical method to the analysis of fresh whole leaves and complete vegetation canopies. The influence of leaf water on reflectance spectra must be removed to within 10%. Other effects were reduced by continuum removal and normalization of band depths. If the effects of leaf water can be compensated for, it might be possible to extend this method to remote sensing data acquired by imaging spectrometers to give estimates of nitrogen, lignin, and cellulose concentrations over large areas for use in ecosystem studies.We develop a new method for estimating the biochemistry of plant material using

  12. Effect of the solvent environment on the spectroscopic properties and dynamics of the lowest excited states of carotenoids

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

    Frank, H.A.; Bautista, J.A.; Josue, J.

    2000-05-11

    The spectroscopic properties and dynamics of the lowest excited singlet states of peridinin, fucoxanthin, neoxanthin, uriolide acetate, spheroidene, and spheroidenone in several different solvents have been studied by steady-state absorption and fast-transient optical spectroscopic techniques. Peridinin, fucoxanthin, uriolide acetate, and spheroidenone, which contain carbonyl functional groups in conjugation with the carbon-carbon {pi}-electron system, display broader absorption spectral features and are affected more by the solvent environment than neoxanthin and spheroidene, which do not contain carbonyl functional groups. The possible sources of the spectral broadening are explored by examining the absorption spectra at 77 K in glassy solvents. Also, carotenoids whichmore » contain carbonyls have complex transient absorption spectra and show a pronounced dependence of the excited singlet state lifetime on the solvent environment. It is postulated that these effects are related to the presence of an intramolecular charge transfer state strongly coupled to the S{sub 1} (2{sup 1}A{sub g}) excited singlet state. Structural variations in the series of carotenoids studied here make it possible to focus on the general molecular features that control the spectroscopic and dynamic properties of carotenoids.« less

  13. Hemodynamic analysis of patients in intensive care unit based on diffuse optical spectroscopic imaging system

    NASA Astrophysics Data System (ADS)

    Hsieh, Yao-Sheng; Wang, Chun-Yang; Ling, Yo-Wei; Chuang, Ming-Lung; Chuang, Ching-Cheng; Tsai, Jui-che; Lu, Chih-Wei; Sun, Chia-Wei

    2010-02-01

    Diffuse optical spectroscopic imaging (DOSI) is a technique to assess the spatial variation in absorption and scattering properties of the biological tissues and provides the monitoring of changes in concentrations of oxy-hemoglobin and deoxy-hemoglobin. In our preliminary study, the temporal tracings of hemodynamic oxygenation are measured with DOSI and venous occlusion test (VOT) from normal subjects, patients with heart failure and patients with sepsis in intensive care unit (ICU). In experiments, the obvious differences of hemodynamic signals can be observed among the three groups. The physiological relevance of VOT hemodynamics with respect to diseases is also discussed in this paper.

  14. Reactivity of Chromium(III) Nutritional Supplements in Biological Media: An X-Ray Absorption Spectroscopic Study

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

    Nguyen, A.; Mulyani, I.; Levina, A.

    2009-05-22

    Chromium(III) nutritional supplements are widely used due to their purported ability to enhance glucose metabolism, despite growing evidence on low activity and the potential genotoxicity of these compounds. Reactivities of Cr(III) complexes used in nutritional formulations, including [Cr3O(OCOEt)6(OH2)3]+ (A), [Cr(pic)3] (pic) = 2-pyridinecarboxylato(-) (B), and trans-[CrCl2(OH2)4]+ (CrCl3 {center_dot} 6H2O; C), in a range of natural and simulated biological media (artificial digestion systems, blood and its components, cell culture media, and intact L6 rat skeletal muscle cells) were studied by X-ray absorption near-edge structure (XANES) spectroscopy. The XANES spectroscopic data were processed by multiple linear-regression analyses with the use of amore » library of model Cr(III) compounds, and the results were corroborated by the results of X-ray absorption fine structure spectroscopy and electrospray mass spectrometry. Complexes A and B underwent extensive ligand-exchange reactions under conditions of combined gastric and intestinal digestion (in the presence of a semisynthetic meal, 3 h at 310 K), as well as in blood serum and in a cell culture medium (1-24 h at 310 K), with the formation of Cr(III) complexes with hydroxo and amino acid/protein ligands. Reactions of compounds A-C with cultured muscle cells led to similar ligand-exchange products, with at least part of Cr(III) bound to the surface of the cells. The reactions of B with serum greatly enhanced its propensity to be converted to Cr(VI) by biological oxidants (H2O2 or glucose oxidase system), which is proposed to be a major cause of both the insulin-enhancing activity and toxicity of Cr(III) compounds (Mulyani, I.; Levina, A.; Lay, P. A. Angew. Chem. Int. Ed. 2004, 43, 4504-4507). This finding enhances the current concern over the safety of consumption of large doses of Cr(III) supplements, particularly [Cr(pic)3].« less

  15. Spectroscopic properties of some borate glasses containg uranium

    NASA Astrophysics Data System (ADS)

    Culea, E.; Milea, I.; Bratu, I.

    1993-03-01

    Spectroscopic properties of some borate glasses containing 1-5%UO 3 have been studied in the fields of 700-1200 cm -1 and 10,000-30,000 cm -1 Absorption bands specific for U 6+ and U 4+ ions were observed. The increase of the melting time produces the reduction of U 6+ ions to U 4+.

  16. LEAD SORPTION ON RUTHENIUM OXIDE: A MACROSCOPIC AND SPECTROSCOPIC STUDY

    EPA Science Inventory

    The sorption and desorption of Pb on RuO2 xH2O were examined kinetically and thermodynamically via spectroscopic and macroscopic investigations. X-ray absorption spectroscopy (XAS) was employed to determine the sorption mechanism with regard to identity of nearest atomic neighbo...

  17. Confocal Light Absorption and Scattering Spectroscopic (CLASS) imaging: From cancer detection to sub-cellular function

    NASA Astrophysics Data System (ADS)

    Qiu, Le

    Light scattering spectroscopy (LSS), an optical technique that relates the spectroscopic properties of light elastically scattered by small particles to their size, refractive index and shape, has been recently successfully employed for sensing morphological and biochemical properties of epithelial tissues and cells in vivo. LSS does not require exogenous markers, is non-invasive, and, due to its multispectral nature, can sense biological structures well beyond the diffraction limit. All that makes LSS be a very good candidate to be used both in clinical medicine for in vivo detection of disease and in cell biology to monitor cell function on the organelle scale. Recently we developed two LSS-based imaging modalities: clinical Polarized LSS (PLSS) Endoscopic Technique for locating early pre-cancerous changes in GI tract and Confocal Light Absorption and Scattering Spectroscopic (CLASS) Microscopy for studying cells in vivo without exogenous markers. One important application of the clinical PLSS endoscopic instrument, a noncontact scanning imaging device compatible with the standard clinical endoscopes and capable of detecting dysplastic changes, is to serve as a guide for biopsy in Barrett's esophagus (BE). The instrument detects parallel and perpendicular components of the polarized light, backscattered from epithelial tissues, and determines characteristics of epithelial nuclei from the residual spectra. It also can find tissue oxygenation, hemoglobin content and other properties from the diffuse light component. By rapidly scanning esophagus the PLSS endoscopic instrument makes sure the entire BE portion is scanned and examined for the presence of dysplasia. CLASS microscopy, on the other hand, combines principles of light scattering spectroscopy (LSS) with confocal microscopy. Its main purpose is to image cells on organelle scale in vivo without the use of exogenous labels which may affect the cell function. The confocal geometry selects specific region and

  18. Spectroscopic and photochemical properties of open-chain carotenoids.

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

    Frank, H. A.; Josue, J. S.; Bautista, J. A.

    2002-02-28

    The spectroscopic properties of open-chain, all-trans-C{sub 30} carotenoids having seven, eight and nine {pi}-electron conjugated carbon-carbon double bonds were studied using steady-state absorption, fluorescence, fluorescence excitation and time-resolved absorption spectroscopy. These diapocarotenes were purified by high performance liquid chromatography (HPLC) prior to the spectroscopic experiments. The fluorescence data show a systematic crossover from dominant S{sub 1} {yields} S{sub 0} (2{sup 1}Ag{yields} 1{sup 1}Ag) emission to dominant S{sub 2} {yields} S{sub 0} (1{sup 1}Bu {yields} 1{sup 1}Ag) with increasing extent of conjugation. The low temperatures facilitated the determination of the spectral origins of the S{sub 1} {yields} S{sub 0} (2{sup 1}Agmore » {yields} 1{sup 1}Ag) emissions, which were assigned by Gaussian deconvolution of the experimental line shapes. The lifetimes of the S{sub 1} states of the molecules were measured by transient absorption spectroscopy and were found to decrease as the conjugated chain length increases. The energy gap law for radiationless transitions is used to correlate the S{sub 1} energies with the dynamics. These molecules provide a systematic series for understanding the structural features that control the photochemical properties of open-chain, diapocarotenoids. The implications of these results on the roles of carotenoids in photosynthetic organisms are discussed.« less

  19. Composition analysis of a polymer electrolyte membrane fuel cell microporous layer using scanning transmission X-ray microscopy and near edge X-ray absorption fine structure analysis

    NASA Astrophysics Data System (ADS)

    George, Michael G.; Wang, Jian; Banerjee, Rupak; Bazylak, Aimy

    2016-03-01

    The novel application of scanning transmission X-ray microscopy (STXM) to the microporous layer (MPL) of a polymer electrolyte membrane fuel cell is investigated. A spatially resolved chemical component distribution map is obtained for the MPL of a commercially available SGL 25 BC sample. This is achieved with near edge X-ray absorption fine structure spectroscopic analysis. Prior to analysis the sample is embedded in non-reactive epoxy and ultra-microtomed to a thickness of 100 nm. Polytetrafluoroethylene (PTFE), carbon particle agglomerates, and supporting epoxy resin distributions are identified and reconstructed for a scanning area of 6 μm × 6 μm. It is observed that the spatial distribution of PTFE is strongly correlated to the carbon particle agglomerations. Additionally, agglomerate structures of PTFE are identified, possibly indicating the presence of a unique mesostructure in the MPL. STXM analysis is presented as a useful technique for the investigation of chemical species distributions in the MPL.

  20. MULTIBAND PHOTOMETRIC AND SPECTROSCOPIC ANALYSIS OF HV Cnc

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

    Gökay, G.; Gürol, B.; Derman, E., E-mail: ggokay@science.ankara.edu.tr

    2013-11-01

    In this paper, radial velocity and VI- and JHK{sub S} - (Two Micron All Sky Survey) band photometric data of the detached system HV Cnc have been analyzed. The primary component of HV Cnc, which is a member of the M67 cluster, is suspected to be either a blue straggler or turn-off star. The system is a single-lined spectroscopic binary and its light curve shows a total eclipse. Spectroscopic observations of the system revealed the third component, which shows contribution to the total light of the system. Light curve and radial velocity data have been analyzed using the Wilson-Devinney (W-D)more » code and JHK{sub S} filter definitions computed for the W-D code in this work. Our analysis shows that the mass and radius of the primary and secondary components are 1.31 M {sub ☉}, 0.52 M {sub ☉}, 1.87 R {sub ☉}, and 0.48 R {sub ☉}, respectively. All results are compared with previously published literature values and discussed.« less

  1. Laser absorption spectroscopy applied to monitoring of short-lived climate pollutants (SLCPs)

    NASA Astrophysics Data System (ADS)

    Wang, Gaoxuan; Shen, Fengjiao; Yi, Hongming; Hubert, Patrice; Deguine, Alexandre; Petitprez, Denis; Maamary, Rabih; Augustin, Patrick; Fourmentin, Marc; Fertein, Eric; Sigrist, Markus W.; Ba, Tong-Nguyen; Chen, Weidong

    2018-06-01

    Enhanced mitigation of short-lived climate pollutants (SLCPs) has been recently paid more attention in order to provide more sizeable short-term reductions of global warming effects over the next several decades. We overview in this article our recent progress in the development of spectroscopic instruments for optical monitoring of major SLCPs based on laser absorption spectroscopy. Methane (CH4) and black carbon (BC) are the most important SLCPs contributing to the human enhancement of the global greenhouse effect after CO2. We present optical sensing of these two climate-change related atmospheric species to illustrate how "classical" spectroscopy can help to address today's challenging issues: (1) Photoacoustic measurements of BC optical absorption coefficient in order to determine its radiative-forcing related optical parameters (such as mass absorption coefficient, absorption Ångström coefficient) with higher precision (∼7.4% compared to 12-30% for filter-based methods routinely used nowadays). The 1σ (SNR = 1) minimum measurable volumetric mass density of 21 ng/m3 (in 60 s) for black carbon. (2) Direct absorption spectroscopy-based monitoring of methane (CH4) in field campaign to identify pollution source in conjunction with air mass back-trajectory modeling. Using a White-type multipass cell (an effective path-length of 175 m), a 1σ detection limit of 33.3 ppb in 218 s was achieved with a relative measurement precision of 1.1% and an overall measurement uncertainty of about 5.1%. Performance of the custom, lab-based instruments (in terms of detection limits, measurement precision, temporal response, etc.), spectroscopic measurement aspects, experimental details, spectral data processing, analysis and modeling of the observed environmental episode will be presented and discussed.

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

    EPA Science Inventory

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

  3. A Spectroscopic Survey and Analysis of Bright, Hydrogen-rich White Dwarfs

    NASA Astrophysics Data System (ADS)

    Gianninas, A.; Bergeron, P.; Ruiz, M. T.

    2011-12-01

    We have conducted a spectroscopic survey of over 1300 bright (V <= 17.5), hydrogen-rich white dwarfs based largely on the last published version of the McCook & Sion catalog. The complete results from our survey, including the spectroscopic analysis of over 1100 DA white dwarfs, are presented. High signal-to-noise ratio optical spectra were obtained for each star and were subsequently analyzed using our standard spectroscopic technique where the observed Balmer line profiles are compared to synthetic spectra computed from the latest generation of model atmospheres appropriate for these stars. First, we present the spectroscopic content of our sample, which includes many misclassifications as well as several DAB, DAZ, and magnetic white dwarfs. Next, we look at how the new Stark broadening profiles affect the determination of the atmospheric parameters. When necessary, specific models and analysis techniques are used to derive the most accurate atmospheric parameters possible. In particular, we employ M dwarf templates to obtain better estimates of the atmospheric parameters for those white dwarfs that are in DA+dM binary systems. Certain unique white dwarfs and double-degenerate binary systems are also analyzed in greater detail. We then examine the global properties of our sample including the mass distribution and their distribution as a function of temperature. We then proceed to test the accuracy and robustness of our method by comparing our results to those of other surveys such as SPY and Sloan Digital Sky Survey. Finally, we revisit the ZZ Ceti instability strip and examine how the determination of its empirical boundaries is affected by the latest line profile calculations. Based on observations made with ESO Telescopes at the La Silla or Paranal Observatories under program ID 078.D-0824(A).

  4. Investigation into Spectroscopic Techniques for Thermal Barrier Coating Spall Detection

    NASA Technical Reports Server (NTRS)

    deGroot, Wim; Opila, Beth

    2001-01-01

    Spectroscopic methods are proposed for detection of thermal barrier coating (TBC) spallation from engine hot zone components. These methods include absorption and emission of airborne marker species originally embedded in the TBC bond coat. In this study, candidate marker materials for this application were evaluated. Thermochemical analysis of candidate marker materials combined with additional constraints such as toxicity and uniqueness to engine environment, provided a short list of four potential species: platinum, copper oxide, zinc oxide. and indium. The melting point of indium was considered to be too low for serious consideration. The other three candidate marker materials, platinum, copper oxide, and zinc oxide were placed in a high temperature furnace and emission and absorption properties were measured over a temperature range from 800-1400 C and a spectral range from 250 to 18000 nm. Platinum did not provide the desired response, likely due to the low vapor Pressure of the metallic species and the low absorption of the oxide species. It was also found, however. that platinum caused a broadening of the carbon dioxide absorption at 4300 nm. The nature of this effect is not known. Absorption and emission caused by sodium and potassium impurities in the platinum were found in the platinum tests. Zinc oxide did not provide the desired response, again, most likely due to the low vapor pressure of the metallic species and the low absorption of the oxide species. Copper oxide generated two strongly temperature dependent absorption peaks at 324.8 and 327.4 nm. The melting point of copper oxide was determined to be too low for serious consideration as marker material.

  5. The spectroscopic properties of anticancer drug Apigenin investigated by using DFT calculations, FT-IR, FT-Raman and NMR analysis

    NASA Astrophysics Data System (ADS)

    Mariappan, G.; Sundaraganesan, N.; Manoharan, S.

    2012-09-01

    The FT-Raman and FT-Infrared spectra of solid Apigenin sample were measured in order to elucidate the spectroscopic properties of title molecule in the spectral range of 3500-50 cm-1 and 4000-400 cm-1, respectively. The recorded FT-IR and FT-Raman spectral measurements favor the calculated (by B3LYP/6-31G(d,p) method) structural parameters which are further supported by spectral simulation. Additional support is given by the collected 1H and 13C NMR spectra recorded with the sample dissolved in DMSO. The predicted chemical shifts at the B3LYP/6-31G(d) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The UV-visible absorption spectra of the compound that dissolved in Ethanol, Methanol and DMSO were recorded in the range of 800-200 nm. The formation of hydrogen bond and the most possible interaction are explained using natural bond orbital (NBO) analysis. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and atomic charges of the title compound were investigated using theoretical calculations. The results are discussed herein and compared with similar molecules whenever appropriate.

  6. Spectroscopic temperature measurements in interior ballistic environments

    NASA Astrophysics Data System (ADS)

    Klingenberg, G.; Mach, H.

    1984-11-01

    Spectroscopic temperature measurements during the interior ballistic cycle of a 20 mm test fixture gun and inside the muzzle flash of a 7.62 mm rifle are described. The investigation yields information on temperature distribution in the burning propellant charge of the 20 mm test fixture and on radial temperature profiles in the 7.62 mm muzzle flash region. A technique to obtain temperature during the ignition and combustion within the 20 mm propellant charge is presented. Additional in-bore measurements by quartz windows mounted into bores along the barrel and emission-absorption measurements inside the muzzle flash of the 20 mm test fixture yield a complete temperature profile for the gun system. Spectroscopic infrared measurements inside the muzzle flash of a 7.62 mm rifle complete the investigation.

  7. SPECTROSCOPIC AND PHOTOMETRIC VARIABILITY IN THE A0 SUPERGIANT HR 1040

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

    Corliss, David J.; Morrison, Nancy D.; Adelman, Saul J., E-mail: david.corliss@wayne.edu

    2015-12-15

    A time-series analysis of spectroscopic and photometric observables of the A0 Ia supergiant HR 1040 has been performed, including equivalent widths, radial velocities, and Strömgren photometric indices. The data, obtained from 1993 through 2007, include 152 spectroscopic observations from the Ritter Observatory 1 m telescope and 269 Strömgren photometric observations from the Four College Automated Photoelectric Telescope. Typical of late B- and early A-type supergiants, HR 1040 has a highly variable Hα profile. The star was found to have an intermittent active phase marked by correlation between the Hα absorption equivalent width and blue-edge radial velocity and by photospheric connectionsmore » observed in correlations to equivalent width, second moment and radial velocity in Si ii λλ6347, 6371. High-velocity absorption (HVA) events were observed only during this active phase. HVA events in the wind were preceded by photospheric activity, including Si ii radial velocity oscillations 19–42 days prior to onset of an HVA event and correlated increases in Si ii W{sub λ} and second moment from 13 to 23 days before the start of the HVA event. While increases in various line equivalent widths in the wind prior to HVA events have been reported in the past in other stars, our finding of precursors in enhanced radial velocity variations in the wind and at the photosphere is a new result.« less

  8. Electrically tunable coherent optical absorption in graphene with ion gel.

    PubMed

    Thareja, Vrinda; Kang, Ju-Hyung; Yuan, Hongtao; Milaninia, Kaveh M; Hwang, Harold Y; Cui, Yi; Kik, Pieter G; Brongersma, Mark L

    2015-03-11

    We demonstrate electrical control over coherent optical absorption in a graphene-based Salisbury screen consisting of a single layer of graphene placed in close proximity to a gold back reflector. The screen was designed to enhance light absorption at a target wavelength of 3.2 μm by using a 600 nm-thick, nonabsorbing silica spacer layer. An ionic gel layer placed on top of the screen was used to electrically gate the charge density in the graphene layer. Spectroscopic reflectance measurements were performed in situ as a function of gate bias. The changes in the reflectance spectra were analyzed using a Fresnel based transfer matrix model in which graphene was treated as an infinitesimally thin sheet with a conductivity given by the Kubo formula. The analysis reveals that a careful choice of the ionic gel layer thickness can lead to optical absorption enhancements of up to 5.5 times for the Salisbury screen compared to a suspended sheet of graphene. In addition to these absorption enhancements, we demonstrate very large electrically induced changes in the optical absorption of graphene of ∼3.3% per volt, the highest attained so far in a device that features an atomically thick active layer. This is attributable in part to the more effective gating achieved with the ion gel over the conventional dielectric back gates and partially by achieving a desirable coherent absorption effect linked to the presence of the thin ion gel that boosts the absorption by 40%.

  9. 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.

  10. A novel spectroscopic analysis to detect photochemical reaction of the bronchodilator - Doxofylline and its estimation in pharmaceutical formulation

    NASA Astrophysics Data System (ADS)

    Sasi Rekha, P.; Gunasekaran, S.

    2018-02-01

    Photostability studies of drugs and drug products are an integral part of the product development process in the pharmaceutical industry. These studies are carried out to ensure quality, efficacy and safety of the formulated products during manufacture, storage and use. In this investigation, a novel spectroscopic approach has been adopted by employing the FTIR-ATR and UV/Visible techniques to detect the photochemical reactions of the drug Doxofylline, chemically designated as 7-(1, 3 dioxolane-2-yl methyl) theophylline, in its raw (pure) form. Significant changes were observed in terms of optical density of the absorption bands and a satisfactory analysis has been performed using ANOVA Statistics. It highlights the role of the photochemistry of drugs with respect to its spectral profiles and also explains photo physical processes. In addition; the drug compatibility study was also undertaken by using FTIR-ATR technique which indicated that there were no interactions occurring between the raw sample of the drug and the excipients used in the preparation of the pharmaceutical formulation. With this, UV-visible spectroscopic method was validated for the quantitative estimation of Doxofylline in pharmaceutical dosage forms and was performed with λmax at 274 nm. Calibration curves were linear between the concentration range 10-50 μg/ml. The various parameters such as linearity, precision, accuracy, recovery and specificity were studied according to ICH guidelines (Ahmed et al., 2016; Jain et al., 2011; ICH, 1996).

  11. Scramjet Performance Assessment Using Water Absorption Diagnostics (U)

    NASA Technical Reports Server (NTRS)

    Cavolowsky, John A.; Loomis, Mark P.; Deiwert, George

    1995-01-01

    Simultaneous multiple path measurements of temperature and H2O concentration will be presented for the AIMHYE test entries in the NASA Ames 16-Inch Shock Tunnel. Monitoring the progress of high temperature chemical reactions that define scramjet combustor efficiencies is a task uniquely suited to nonintrusive optical diagnostics. One application strategy to overcome the many challenges and limitations of nonintrusive measurements is to use laser absorption spectroscopy coupled with optical fibers. Absorption spectroscopic techniques with rapidly tunable lasers are capable of making simultaneous measurements of mole fraction, temperature, pressure, and velocity. The scramjet water absorption diagnostic was used to measure combustor efficiency and was compared to thrust measurements using a nozzle force balance and integrated nozzle pressures to develop a direct technique for evaluating integrated scramjet performance. Tests were initially performed with a diode laser tuning over a water absorption feature at 1391.7 nm. A second diode laser later became available at a wavelength near 1343.3 nm covering an additional water absorption feature and was incorporated in the system for a two-wavelength technique. Both temperature and mole fraction can be inferred from the lineshape analysis using this approach. Additional high temperature spectroscopy research was conducted to reduce uncertainties in the scramjet application. The lasers are optical fiber coupled to ports at the combustor exit and in the nozzle region. The output from the two diode lasers were combined in a single fiber, and the resultant two-wavelength beam was subsequently split into four legs. Each leg was directed through 60 meters of optical fiber to four combustor exit locations for measurement of beam intensity after absorption by the water within the flow. Absorption results will be compared to 1D combustor analysis using RJPA and nozzle CFD computations as well as to data from a nozzle metric

  12. Spectroscopic method for determination of the absorption coefficient in brain tissue

    NASA Astrophysics Data System (ADS)

    Johansson, Johannes D.

    2010-09-01

    I use Monte Carlo simulations and phantom measurements to characterize a probe with adjacent optical fibres for diffuse reflectance spectroscopy during stereotactic surgery in the brain. Simulations and measurements have been fitted to a modified Beer-Lambert model for light transport in order to be able to quantify chromophore content based on clinically measured spectra in brain tissue. It was found that it is important to take the impact of the light absorption into account when calculating the apparent optical path length, lp, for the photons in order to get good estimates of the absorption coefficient, μa. The optical path length was found to be well fitted to the equation lp=a+b ln(Is)+c ln(μa)+d ln(Is)ln(μa), where Is is the reflected light intensity for scattering alone (i.e., zero absorption). Although coefficients a-d calculated in this study are specific to the probe used here, the general form of the equation should be applicable to similar probes.

  13. Sensitive Spectroscopic Analysis of Biomarkers in Exhaled Breath

    NASA Astrophysics Data System (ADS)

    Bicer, A.; Bounds, J.; Zhu, F.; Kolomenskii, A. A.; Kaya, N.; Aluauee, E.; Amani, M.; Schuessler, H. A.

    2018-06-01

    We have developed a novel optical setup which is based on a high finesse cavity and absorption laser spectroscopy in the near-IR spectral region. In pilot experiments, spectrally resolved absorption measurements of biomarkers in exhaled breath, such as methane and acetone, were carried out using cavity ring-down spectroscopy (CRDS). With a 172-cm-long cavity, an efficient optical path of 132 km was achieved. The CRDS technique is well suited for such measurements due to its high sensitivity and good spectral resolution. The detection limits for methane of 8 ppbv and acetone of 2.1 ppbv with spectral sampling of 0.005 cm-1 were achieved, which allowed to analyze multicomponent gas mixtures and to observe absorption peaks of 12CH4 and 13CH4. Further improvements of the technique have the potential to realize diagnostics of health conditions based on a multicomponent analysis of breath samples.

  14. Absorption and Emission Spectroscopic Investigation of Thermal Dynamics and Photo-Dynamics of the Rhodopsin Domain of the Rhodopsin-Guanylyl Cyclase from the Nematophagous Fungus Catenaria anguillulae

    PubMed Central

    Penzkofer, Alfons; Scheib, Ulrike; Stehfest, Katja; Hegemann, Peter

    2017-01-01

    The rhodopsin-guanylyl cyclase from the nematophagous fungus Catenaria anguillulae belongs to a recently discovered class of enzymerhodopsins and may find application as a tool in optogenetics. Here the rhodopsin domain CaRh of the rhodopsin-guanylyl cyclase from Catenaria anguillulae was studied by absorption and emission spectroscopic methods. The absorption cross-section spectrum and excitation wavelength dependent fluorescence quantum distributions of CaRh samples were determined (first absorption band in the green spectral region). The thermal stability of CaRh was studied by long-time attenuation measurements at room temperature (20.5 °C) and refrigerator temperature of 3.5 °C. The apparent melting temperature of CaRh was determined by stepwise sample heating up and cooling down (obtained apparent melting temperature: 62 ± 2 °C). The photocycle dynamics of CaRh was investigated by sample excitation to the first inhomogeneous absorption band of the CaRhda dark-adapted state around 590 nm (long-wavelength tail), 530 nm (central region) and 470 nm (short-wavelength tail) and following the absorption spectra development during exposure and after exposure (time resolution 0.0125 s). The original protonated retinal Schiff base PRSBall-trans in CaRhda photo-converted reversibly to protonated retinal Schiff base PRSBall-trans,la1 with restructured surroundings (CaRhla1 light-adapted state, slightly blue-shifted and broadened first absorption band, recovery to CaRhda with time constant of 0.8 s) and deprotonated retinal Schiff base RSB13-cis (CaRhla2 light-adapted state, first absorption band in violet to near ultraviolet spectral region, recovery to CaRhda with time constant of 0.35 s). Long-time light exposure of light-adapted CaRhla1 around 590, 530 and 470 nm caused low-efficient irreversible degradation to photoproducts CaRhprod. Schemes of the primary photocycle dynamics of CaRhda and the secondary photocycle dynamics of CaRhla1 are developed. PMID:28981475

  15. Absorption and emission spectroscopic characterization of BLUF protein Slr1694 from Synechocystis sp. PCC6803 with roseoflavin cofactor.

    PubMed

    Zirak, P; Penzkofer, A; Mathes, T; Hegemann, P

    2009-11-09

    The wild-type BLUF protein Slr1694 from Synechocystis sp. PCC6803 (BLUF=blue-light sensor using FAD) has flavin adenosine dinucleotide (FAD) as natural cofactor. This light sensor causes positive phototaxis of the marine cyanobacterium. In this study the FAD cofactor of the wild-type Slr1694 was replaced by roseoflavin (RoF) and the roseoflavin derivatives RoFMN and RoFAD during heterologous expression in a riboflavin auxotrophic E. coli strain. An absorption and emission spectroscopic characterization of the cofactor-exchanged-Slr1694 (RoSlr) was carried out both under dark conditions and under illuminated conditions. The behaviour of RoF embedded in RoSlr in aqueous solution at pH 8 is compared with the behaviour of RoF in aqueous solution. The fluorescence of RoF and RoSlr is quenched by photo-induced twisted intra-molecular charge transfer at room temperature with stronger effect for RoF. The fluorescence quenching is diminished at liquid nitrogen temperature. Light exposure of RoSlr causes irreversible conversion of the protein embedded roseoflavins to 8-methylamino-flavins, 8-dimethylamino-lumichrome and 8-methylamino-lumichrome.

  16. VizieR Online Data Catalog: BOSS narrow CIV absorption lines. II. zem>2.4 (Chen+, 2014)

    NASA Astrophysics Data System (ADS)

    Chen, Z.-F.; Qin, Y.-P.; Qin, M.; Pan, C.-J.; Pan, D.-S.

    2015-01-01

    We identify absorption doublets, such as CIVλλ1548,1551 in the quasar spectra of the Baryon Oscillation Spectroscopic Survey (BOSS), which is a part of the SDSS-III (Eisenstein et al. 2011AJ....142...72E). This work continues the analysis of Paper I (Chen+, 2014, J/ApJS/210/7; 2014ApJS..212...17C) by expanding the quasar sample to those quasars with zem>2.4. (1 data file).

  17. High Velocity Absorption during Eta Car B's Periastron Passage

    NASA Technical Reports Server (NTRS)

    Nielsen, Krister E.; Groh, J. H.; Hillier, J.; Gull, Theodore R.; Owocki, S. P.; Okazaki, A. T.; Damineli, A.; Teodoro, M.; Weigelt, G.; Hartman, H.

    2010-01-01

    Eta Car is one of the most luminous massive stars in the Galaxy, with repeated eruptions with a 5.5 year periodicity. These events are caused by the periastron passage of a massive companion in an eccentric orbit. We report the VLT/CRIRES detection of a strong high-velocity, (<1900 km/s) , broad absorption wing in He I at 10833 A during the 2009.0 periastron passage. Previous observations during the 2003.5 event have shown evidence of such high-velocity absorption in the He I 10833 transition, allowing us to conclude that the high-velocity gas is crossing the line-of-sight toward Eta Car over a time period of approximately 2 months. Our analysis of HST/STlS archival data with observations of high velocity absorption in the ultraviolet Si IV and C IV resonance lines, confirm the presence of a high-velocity material during the spectroscopic low state. The observations provide direct detection of high-velocity material flowing from the wind-wind collision zone around the binary system, and we discuss the implications of the presence of high-velocity gas in Eta Car during periastron

  18. Identification and Spectroscopic Characterization of Nonheme Iron(III) Hypochlorite Intermediates.

    PubMed

    Draksharapu, Apparao; Angelone, Davide; Quesne, Matthew G; Padamati, Sandeep K; Gómez, Laura; Hage, Ronald; Costas, Miquel; Browne, Wesley R; de Visser, Sam P

    2015-03-27

    Fe III -hypohalite complexes have been implicated in a wide range of important enzyme-catalyzed halogenation reactions including the biosynthesis of natural products and antibiotics and post-translational modification of proteins. The absence of spectroscopic data on such species precludes their identification. Herein, we report the generation and spectroscopic characterization of nonheme Fe III -hypohalite intermediates of possible relevance to iron halogenases. We show that Fe III -OCl polypyridylamine complexes can be sufficiently stable at room temperature to be characterized by UV/Vis absorption, resonance Raman and EPR spectroscopies, and cryo-ESIMS. DFT methods rationalize the pathways to the formation of the Fe III -OCl, and ultimately Fe IV =O, species and provide indirect evidence for a short-lived Fe II -OCl intermediate. The species observed and the pathways involved offer insight into and, importantly, a spectroscopic database for the investigation of iron halogenases.

  19. Identification and Spectroscopic Characterization of Nonheme Iron(III) Hypochlorite Intermediates**

    PubMed Central

    Draksharapu, Apparao; Angelone, Davide; Quesne, Matthew G; Padamati, Sandeep K; Gómez, Laura; Hage, Ronald; Costas, Miquel; Browne, Wesley R; de Visser, Sam P

    2015-01-01

    FeIII–hypohalite complexes have been implicated in a wide range of important enzyme-catalyzed halogenation reactions including the biosynthesis of natural products and antibiotics and post-translational modification of proteins. The absence of spectroscopic data on such species precludes their identification. Herein, we report the generation and spectroscopic characterization of nonheme FeIII–hypohalite intermediates of possible relevance to iron halogenases. We show that FeIII-OCl polypyridylamine complexes can be sufficiently stable at room temperature to be characterized by UV/Vis absorption, resonance Raman and EPR spectroscopies, and cryo-ESIMS. DFT methods rationalize the pathways to the formation of the FeIII-OCl, and ultimately FeIV=O, species and provide indirect evidence for a short-lived FeII-OCl intermediate. The species observed and the pathways involved offer insight into and, importantly, a spectroscopic database for the investigation of iron halogenases. PMID:25663379

  20. A comprehensive near- and far-ultraviolet spectroscopic study of the hot DA white dwarf G191-B2B

    NASA Astrophysics Data System (ADS)

    Preval, S. P.; Barstow, M. A.; Holberg, J. B.; Dickinson, N. J.

    2013-11-01

    We present a detailed spectroscopic analysis of the hot DA white dwarf G191-B2B, using the best signal-to-noise ratio, high-resolution near- and far-UV spectrum obtained to date. This is constructed from co-added Hubble Space Telescope (HST) Space Telescope Imaging Spectrometer (STIS) E140H, E230H and FUSE observations, covering the spectral ranges of 1150-3145 Å and 910-1185 Å, respectively. With the aid of recently published atomic data, we have been able to identify previously undetected absorption features down to equivalent widths of only a few mÅ. In total, 976 absorption features have been detected to 3σ confidence or greater, with 947 of these lines now possessing an identification, the majority of which are attributed to Fe and Ni transitions. In our survey, we have also potentially identified an additional source of circumstellar material originating from Si III. While we confirm the presence of Ge detected by Vennes et al., we do not detect any other species. Furthermore, we have calculated updated abundances for C, N, O, Si, P, S, Fe and Ni, while also calculating, for the first time, a non-local thermodynamic equilibrium abundance for Al, deriving Al III/H=1.60_{-0.08}^{+0.07}× {10}^{-7}. Our analysis constitutes what is the most complete spectroscopic survey of any white dwarf. All observed absorption features in the FUSE spectrum have now been identified, and relatively few remain elusive in the STIS spectrum.

  1. Raman spectroscopic analysis of the enigmatic Comper pigments.

    PubMed

    Edwards, Howell G M; Wolstenholme, Rosalind; Wilkinson, David S; Brooke, Christopher; Pepper, Michelle

    2007-03-01

    An early church decoration project carried out by Sir Ninian Comper in 1896-98, involving the rood screen and canopy in St. Mary's, Egmanton, is currently undergoing restoration. Despite the rather prolific works of this famous ecclesiastical architect, there is little information available about the actual pigments that he used in his projects that gave rise to the special nomenclature "Comper green" and "Comper red". Specimens of green, red, black, grey, white and blue paint from this work have been made available for Raman spectroscopic analysis, and their identification has been achieved for the first time. The characteristic red and green pigments used in Comper's work, Comper green and Comper red, are both seen to be mixtures; in the former, Raman bands from chrome yellow (lead(II) chromate) and Prussian blue are identified, and the latter is confirmed as being a mixture of vermilion (mercury(II) sulfide) and barytes (barium sulfate). The other colours are found to represent a rich diversity of palette and include haematite, lead tin yellow (type II), lamp black, gypsum, anhydrite, hydrocerussite and calcite. The information from this first Raman spectroscopic study of Comper's palette will assist the conservation and restoration of an important nineteenth century church decoration.

  2. Influence of silver nanoparticles on the spectroscopic properties of Sm{sup 3+} doped boro-phosphate glasses

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

    Suthanthirakumar, P.; Marimuthu, K., E-mail: emari-ram2000@yahoo.com

    The Sm{sup 3+} doped novel boro-phosphate glasses containing silver nanoparticles (NPs) (SmBPxA) have been prepared following the melt quenching technique and their structural and spectroscopic behavior were studied through HR-TEM, optical absorption and photoluminescence spectral measurements. The TEM analysis validates the existence of Ag NPs with an average diameter of ~8 nm. The Surface plasmon resonance (SPR) band of silver NPs was found at around 600 nm from the absorption spectrum of the Sm{sup 3+} ions free glass sample. The optical band gap energy (E{sub opt}) corresponding to the direct and indirect allowed transitions and the Urbach energy (ΔE) valuesmore » were determined from the absorption spectral measurements. The luminescence intensity is found to get enhance when the Ag NPs were embedded along with the Sm{sup 3+} ions in the prepared glasses due to the local electric field effect around the rare earth (RE) ion site produced by the SPR of Ag NPs.« less

  3. Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure.

    PubMed

    Soma, Shoko; Van Stappen, Casey; Kiss, Mercedesz; Szilagyi, Robert K; Lehnert, Nicolai; Fujisawa, Kiyoshi

    2016-09-01

    The linear nickel-nitrosyl complex [Ni(NO)(L3)] supported by a highly hindered tridentate nitrogen-based ligand, hydrotris(3-tertiary butyl-5-isopropyl-1-pyrazolyl)borate (denoted as L3), was prepared by the reaction of the potassium salt of the ligand with the nickel-nitrosyl precursor [Ni(NO)(Br)(PPh 3 ) 2 ]. The obtained nitrosyl complexes as well as the corresponding chlorido complexes [Ni(NO)(Cl)(PPh 3 ) 2 ] and [Ni(Cl)(L3)] were characterized by X-ray crystallography and different spectroscopic methods including IR/far-IR, UV-Vis, NMR, and multi-edge X-ray absorption spectroscopy at the Ni K-, Ni L-, Cl K-, and P K-edges. For comparative electronic structure analysis we also performed DFT calculations to further elucidate the electronic structure of [Ni(NO)(L3)]. These results provide the nickel oxidation state and the character of the Ni-NO bond. The complex [Ni(NO)(L3)] is best described as [Ni (II) (NO (-) )(L3)], and the spectroscopic results indicate that the phosphane complexes have a similar [Ni (II) (NO (-) )(X)(PPh 3 ) 2 ] ground state.

  4. Rapid, Time-Division Multiplexed, Direct Absorption- and Wavelength Modulation-Spectroscopy

    PubMed Central

    Klein, Alexander; Witzel, Oliver; Ebert, Volker

    2014-01-01

    We present a tunable diode laser spectrometer with a novel, rapid time multiplexed direct absorption- and wavelength modulation-spectroscopy operation mode. The new technique allows enhancing the precision and dynamic range of a tunable diode laser absorption spectrometer without sacrificing accuracy. The spectroscopic technique combines the benefits of absolute concentration measurements using calibration-free direct tunable diode laser absorption spectroscopy (dTDLAS) with the enhanced noise rejection of wavelength modulation spectroscopy (WMS). In this work we demonstrate for the first time a 125 Hz time division multiplexed (TDM-dTDLAS-WMS) spectroscopic scheme by alternating the modulation of a DFB-laser between a triangle-ramp (dTDLAS) and an additional 20 kHz sinusoidal modulation (WMS). The absolute concentration measurement via the dTDLAS-technique allows one to simultaneously calibrate the normalized 2f/1f-signal of the WMS-technique. A dTDLAS/WMS-spectrometer at 1.37 μm for H2O detection was built for experimental validation of the multiplexing scheme over a concentration range from 50 to 3000 ppmV (0.1 MPa, 293 K). A precision of 190 ppbV was achieved with an absorption length of 12.7 cm and an averaging time of two seconds. Our results show a five-fold improvement in precision over the entire concentration range and a significantly decreased averaging time of the spectrometer. PMID:25405508

  5. On the Interpretation of the Influence of Substituents on the UV-Spectroscopic Properties of Benzimidazole and Indazole Derivatives (In German)

    NASA Astrophysics Data System (ADS)

    Fabian, Walter

    1983-12-01

    On the interpretation of the influence of substituents on the UV-spectroscopic properties of benzimidazole and indazole derivatives. The UV spectra of a series of substituted benzimidazoles and indazoles were calculated by means of semiempirical quantum chemical methods (PPP, CNDO/S-CI). The results of the PPP calculations were subjected to a configuration analysis. Using this method, the influence of the nature and position of substituents on the absorption characteristics could be rationalized.

  6. Photometric and Spectroscopic Observations of GRB 140629A

    NASA Astrophysics Data System (ADS)

    Xin, Li-Ping; Zhong, Shu-Qing; Liang, En-Wei; Wang, Jing; Liu, Hao; Zhang, Tian-Meng; Huang, Xiao-Li; Li, Hua-Li; Qiu, Yu-Lei; Han, Xu-Hui; Wei, Jian-Yan

    2018-06-01

    We present our optical photometric and spectroscopical observations of GRB 140629A. A redshift of z = 2.275 ±0.043 is measured through the metal absorption lines in our spectroscopic data. Using our photometric data and multiple observational data from other telescopes, we show that its optical light curve is well interpreted with the standard forward shock models in the thin shell case. Its optical–X-ray afterglow spectrum is jointly fitted with a single power-law function, yielding a photon index of ‑1.90 ± 0.05. The optical extinction and neutral hydrogen absorption of the gamma-ray burst (GRB) host galaxy are negligible. The fit to the light curve with the standard models shows that the ambient density is 60 ± 9 cm‑3 and the GRB radiating efficiency is as low as ∼0.24%, likely indicating a baryonic-dominated ejecta of this GRB. This burst agrees well with the {L}{{p},{iso}}{--}{E}p{\\prime }{--}{{{Γ }}}0 relation, but confidently violates those empirical relations involving geometric corrections (or jet break time). This gives rise to an issue of the possible selection effect on these relations since the jet opening angle of this GRB is extremely narrow (0.04 rad).

  7. Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

    NASA Astrophysics Data System (ADS)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2011-09-01

    Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

  8. X-ray absorption spectroscopic studies of the active sites of nickel- and copper-containing metalloproteins

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

    Tan, Grace O.

    1993-06-01

    X-ray absorption spectroscopy (XAS) is a useful tool for obtaining structural and chemical information about the active sites of metalloproteins and metalloenzymes. Information may be obtained from both the edge region and the extended X-ray absorption fine structure (EXAFS) or post-edge region of the K-edge X-ray absorption spectrum of a metal center in a compound. The edge contains information about the valence electronic structure of the atom that absorbs the X-rays. It is possible in some systems to infer the redox state of the metal atom in question, as well as the geometry and nature of ligands connected to it,more » from the features in the edge in a straightforward manner. The EXAFS modulations, being produced by the backscattering of the ejected photoelectron from the atoms surrounding the metal atom, provide, when analyzed, information about the number and type of neighbouring atoms, and the distances at which they occur. In this thesis, analysis of both the edge and EXAFS regions has been used to gain information about the active sites of various metalloproteins. The metalloproteins studied were plastocyanin (Pc), laccase and nickel carbon monoxide dehydrogenase (Ni CODH). Studies of Cu(I)-imidazole compounds, related to the protein hemocyanin, are also reported here.« less

  9. Investigating a physical basis for spectroscopic estimates of leaf nitrogen concentration

    USGS Publications Warehouse

    Kokaly, R.F.

    2001-01-01

    The reflectance spectra of dried and ground plant foliage are examined for changes directly due to increasing nitrogen concentration. A broadening of the 2.1-??m absorption feature is observed as nitrogen concentration increases. The broadening is shown to arise from two absorptions at 2.054 ??m and 2.172 ??m. The wavelength positions of these absorptions coincide with the absorption characteristics of the nitrogen-containing amide bonds in proteins. The observed presence of these absorption features in the reflectance spectra of dried foliage is suggested to form a physical basis for high correlations established by stepwise multiple linear regression techniques between the reflectance of dry plant samples and their nitrogen concentration. The consistent change in the 2.1-??m absorption feature as nitrogen increases and the offset position of protein absorptions compared to those of other plant components together indicate that a generally applicable algorithm may be developed for spectroscopic estimates of nitrogen concentration from the reflectance spectra of dried plant foliage samples. ?? 2001 Published by Elsevier Science Ireland Ltd.

  10. Investigating Functional Extension of Optical Coherence Tomography for Spectroscopic Analysis of Blood Oxygen Saturation

    NASA Astrophysics Data System (ADS)

    Chen, Siyu

    Over the past two decades, optical coherence tomography (OCT) has been successfully applied to various fields of biomedical researching and clinical studies, including cardiology, urology, dermatology, dentistry, oncology, and most successfully, ophthalmology. This dissertation seeks to extend the current OCT practice, which is still largely morphology-based, into a new dimension, functional analysis of metabolic activities in vivo. More specifically, the investigation is focused on retrieving blood oxygen saturation (sO2) using intrinsic hemoglobin optical absorption contrast. Most mammalian cells rely on aerobic respiration to support cellular function, which means they consume oxygen to create adenosine triphosphate (ATP). Metabolic rate of oxygen (MRO2), a key hemodynamic parameter, characterizes how much oxygen is consumed during a given period of time, reflecting the metabolic activity of the target tissue. For example, retinal neurons are highly active and almost entirely rely on the moment-to-moment oxygen supply from retinal circulations. Thus, variation in MRO2 reveals the instantaneous activity of these neurons, shedding light on the physiological and pathophysiological change of cellular functions. Eventually, measuring MRO2 can potentially provide a biomarker for early-stage disease diagnosis, and serve as one benchmark for evaluating effectiveness of medical intervention during disease management. Essential in calculating MRO2, blood sO2 measurements using spectroscopic OCT analysis has been attempted as early as 2003. OCT is intrinsically sensitive to the blood optical absorption spectrum due to its wide-band illumination and detection scheme relying on back-scattered photon. However, accurate retrieval of blood sO2 using conventional near infrared (NIR) OCT systems in vivo has remained challenging. It was not until the development of OCT systems using visible light illumination (vis-OCT) when accurate measurement of blood sO2 was reported in live

  11. A spectroscopic analysis of macrospicules .

    NASA Astrophysics Data System (ADS)

    Scullion, E.; Doyle, J. G.; Erdélyi, R.

    We explore the nature of macrospicule structures, both off-limb and on-disk, and their possible relation to explosive events in the mid-solar atmosphere. We use high resolution spectroscopy obtained with the SoHO/SUMER instrument. We present a highly resolved spectroscopic analysis and line parameter study of time series data for such jets. We focus on two interesting off-limb events which rapidly propagate between the mid-transition region N IV 765 Å line formation (140 000 K) and the lower corona Ne VIII 770 Å line formation (630 000 K). In one example, a strong jet-like event is associated with a cool feature not present in the Ne VIII 770 Å line radiance or Doppler velocity maps. Our data reveals fast, repetitive plasma outflows with blue-shift velocities of ≈ 145 km s-1 in the lower solar atmosphere. The data suggests a strong role for smaller jets (spicules), as a precursor to macrospicule formation, which may have a common origin with explosive events.

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

    PubMed Central

    Kumirska, Jolanta; Czerwicka, Małgorzata; Kaczyński, Zbigniew; Bychowska, Anna; Brzozowski, Krzysztof; Thöming, Jorg; Stepnowski, Piotr

    2010-01-01

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

  13. Characterization of the physico-chemical properties of polymeric materials for aerospace flight. [differential thermal and atomic absorption spectroscopic analysis of nickel cadmium batteries

    NASA Technical Reports Server (NTRS)

    Rock, M.

    1981-01-01

    Electrodes and electrolytes of nickel cadmium sealed batteries were analyzed. Different thermal analysis of negative and positive battery electrodes was conducted and the temperature ranges of occurrence of endotherms indicating decomposition of cadmium hydroxide and nickel hydroxide are identified. Atomic absorption spectroscopy was used to analyze electrodes and electrolytes for traces of nickel, cadmium, cobalt, and potassium. Calibration curves and data are given for each sample analyzed. Instrumentation and analytical procedures used for each method are described.

  14. Absorption Spectroscopy Analysis of Calcium-Phosphate Glasses Highly Doped with Monovalent Copper.

    PubMed

    Jiménez, José A

    2016-06-03

    CaO-P2 O5 glasses with high concentrations of monovalent copper ions were prepared by a simple melt-quench method through CuO and SnO co-doping. Spectroscopic characterization was carried out by optical absorption with the aim of analyzing the effects of Cu(+) ions on the optical band-gap energies, which were estimated on the basis of indirect-allowed transitions. The copper(I) content is estimated in the CuO/SnO-containing glasses after the assessment of the concentration dependence of Cu(2+) absorption in the visible region for CuO singly doped glasses. An exponential dependence of the change in optical band gaps (relative to the host) with Cu(+) concentration is inferred up to about 10 mol %. However, the entire range is divided into two distinct linear regions that are characterized by different rates of change with respect to concentration: 1) below 5 mol %, where the linear dependence presents a relatively high magnitude of the slope; and 2) from 5-10 mol %, where a lower magnitude of the slope is manifested. With increasing concentration, the mean Cu(+) -Cu(+) interionic distance decreases, thereby decreasing the sensitivity of monovalent copper for light absorption. The decrease in optical band-gap energies is ultimately shown to follow a linear dependence with the interionic distance, suggesting the potential of the approach to gauge the concentration of monovalent copper straightforwardly in amorphous hosts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Spectroscopic Classification of DLT18w/AT2018bko with SOAR

    NASA Astrophysics Data System (ADS)

    Pan, Y.-C.; Foley, R. J.

    2018-05-01

    < p > We report the classification of DLT18w/AT2018bko (ATel #11638) from spectroscopic observation performed on 2018 May 13 UT with the Goodman spectrograph on the Southern Astrophysical Research (SOAR) telescope. The spectrum appears to be blue and shows Balmer absorption lines at z=0, indicating that the transient is Galactic.

  16. Absorption and resonance Raman characteristics of β-carotene in water-ethanol mixtures, emulsion and hydrogel

    NASA Astrophysics Data System (ADS)

    Meinhardt-Wollweber, Merve; Suhr, Christian; Kniggendorf, Ann-Kathrin; Roth, Bernhard

    2018-05-01

    Absorption or resonance Raman scattering are often used to identify and even quantify carotenoids in situ. We studied the absorption spectra, the Raman spectra and their resonance behavior of β-carotene in different molecular environments set up as mixtures from lipid (emulsion) and non-polar (ethanol) solvents and a polar component (water) with regard to their application as references for in situ measurement. We show how both absorption profiles and resonance spectra of β-carotene strongly depend on the molecular environment. Most notably, our data suggests that the characteristic bathochromic absorption peak of J-aggregates does not contribute to carotenoid resonance conditions, and show how the Raman shift of the C=C stretching mode is dependent on both, the molecular environment and the excitation wavelength. Overall, the spectroscopic data collected here is highly relevant for the interpretation of in situ spectroscopic data in terms of carotenoid identification and quantification by resonance Raman spectroscopy as well as the preparation of reference samples. In particular, our data promotes careful consideration of appropriate molecular environment for reference samples.

  17. Analysis of gaseous ammonia (NH3) absorption in the visible spectrum of Jupiter

    NASA Astrophysics Data System (ADS)

    Irwin, Patrick G. J.; Bowles, Neil; Braude, Ashwin S.; Garland, Ryan; Calcutt, Simon

    2018-03-01

    Observations of the visible/near-infrared reflectance spectrum of Jupiter have been made with the Very Large Telescope (VLT) Multi Unit Spectroscopic Explorer (MUSE) instrument in the spectral range 0.48-0.93 μm in support of the NASA/Juno mission. These spectra contain spectral signatures of gaseous ammonia (NH3), whose abundance above the cloud tops can be determined if we have reliable information on its absorption spectrum. While there are a number of sources of NH3 absorption data in this spectral range, they cover small sub-ranges, which do not necessarily overlap and have been determined from a variety of sources. There is thus considerable uncertainty regarding the consistency of these different sources when modelling the reflectance of the entire visible/near-IR range. In this paper we analyse the VLT/MUSE observations of Jupiter to determine which sources of ammonia absorption data are most reliable. We find that the band model coefficients of Bowles et al. (2008) provide, in general, the best combination of reliability and wavelength coverage over the MUSE range. These band data appear consistent with ExoMOL ammonia line data of Yurchenko et al. (2011), at wavelengths where they overlap, but these latter data do not cover the ammonia absorption bands at 0.79 and 0.765 μm, which are prominent in our MUSE observations. However, we find the band data of Bowles et al. (2008) are not reliable at wavelengths less than 0.758 μm. At shorter wavelengths we find the laboratory observations of Lutz and Owen (1980) provide a good indication of the position and shape of the ammonia absorptions near 0.552 μm and 0.648 μm, but their absorption strengths appear inconsistent with the band data of Bowles et al. (2008) at longer wavelengths. Finally, we find that the line data of the 0.648 μm absorption band of Giver et al. (1975) are not suitable for modelling these data as they account for only 17% of the band absorption and cannot be extended reliably to the cold

  18. Spectroscopic and laser properties of Er{sup 3+} doped fluoro-phosphate glasses as promising candidates for broadband optical fiber lasers and amplifiers

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

    Babu, S.; Seshadri, M.; Reddy Prasad, V.

    2015-10-15

    Highlights: • Erbium doped different fluoro-phosphate glasses are prepared and characterized. • Spectroscopic properties have been determined using Judd–Ofelt and Mc-Cumber theory. • Prominent laser transition Er{sup 3+}:{sup 4}I{sub 13/2} → {sup 4}I{sub 15/2} is observed at 1.53 μm. - Abstract: Different fluoro-phosphate glasses doped with 0.5 mol% Er{sup 3+} doped are prepared by melt quenching method. Both structural and spectroscopic properties have been characterized in order to evaluate their potential as both laser source and amplifier materials. Optical absorption measurements are carried out and analyzed through Judd–Ofelt and Mc-Cumber theories where spectroscopic parameters such as intensity parameters Ω{sub l}more » (λ = 2,4,6), transition probabilities, radiative lifetimes, stimulated absorption cross-sections and emission cross-sections at 1.5 μm have been evaluated for Er{sup 3+} doped different fluorophosphate glasses. The various luminescence and gain properties are explained from photoluminescence studies. The decay curve analysis have been done for obtaining the decay time constants of Er{sup 3+} excited level {sup 4}I{sub 13/2} in all the fluoro-phosphate glasses. The obtained results of each glass matrix are compared with the equivalent parameters for several other host glasses. These fluoro-phosphate glasses are found to be suitable candidates for laser and amplifier applications.« less

  19. Spectroscopic study of gold nanoparticle formation through high intensity laser irradiation of solution

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

    Nakamura, Takahiro, E-mail: nakamu@tagen.tohoku.ac.jp; Sato, Shunichi; Herbani, Yuliati

    A spectroscopic study of the gold nanoparticle (NP) formation by high-intensity femtosecond laser irradiation of a gold ion solution was reported. The effect of varying energy density of the laser on the formation of gold NPs was also investigated. The surface plasmon resonance (SPR) peak of the gold nanocolloid in real-time UV-visible absorption spectra during laser irradiation showed a distinctive progress; the SPR absorption peak intensity increased after a certain irradiation time, reached a maximum and then gradually decreased. During this absorption variation, at the same time, the peak wavelength changed from 530 to 507 nm. According to an empiricalmore » equation derived from a large volume of experimental data, the estimated mean size of the gold NPs varied from 43.4 to 3.2 nm during the laser irradiation. The mean size of gold NPs formed at specific irradiation times by transmission electron microscopy showed the similar trend as that obtained in the spectroscopic analysis. From these observations, the formation mechanism of gold NPs during laser irradiation was considered to have two steps. The first is a reduction of gold ions by reactive species produced through a non-linear reaction during high intensity laser irradiation of the solution; the second is the laser fragmentation of produced gold particles into smaller pieces. The gold nanocolloid produced after the fragmentation by excess irradiation showed high stability for at least a week without the addition of any dispersant because of the negative charge on the surface of the nanoparticles probably due to the surface oxidation of gold nanoparticles. A higher laser intensity resulted in a higher efficiency of gold NPs fabrication, which was attributed to a larger effective volume of the reaction.« less

  20. Kinetic and spectroscopic characterization of tungsten-substituted DMSO reductase from Rhodobacter sphaeroides.

    PubMed

    Pacheco, Josué; Niks, Dimitri; Hille, Russ

    2018-03-01

    We have examined the kinetic and spectroscopic properties of a tungsten-substituted form of DMSO reductase from Rhodobacter sphaeroides, an enzyme that normally possesses molybdenum. Partial reduction with sodium dithionite yields a well-resolved W(V) EPR signal of the so-called "high-g split" type that exhibits markedly greater g-anisotropy than the corresponding Mo(V) signal of the native form of the enzyme, with the g values shifted to higher magnetic field by as much as Δg ave  = 0.056. Deuteration of the enzyme confirms that the coupled proton is solvent-exchangeable, allowing us to accurately simulate the tungsten hyperfine coupling. Global curve-fitting analysis of UV/vis absorption spectra observed in the course of the reaction of the tungsten-substituted enzyme with sodium dithionite affords a well-defined absorption spectrum for the W(V) species. Surprisingly, the absorption spectrum for this species exhibits significantly larger molar extinction coefficients than either the reduced or the oxidized spectrum. This spectrum, in conjunction with those for fully oxidized W(VI) and fully reduced W(IV) enzyme, has been used to deconvolute the absorption spectra seen in the course of turnover, in the which enzyme is reacted with sodium dithionite and DMSO, demonstrating that the W(V) is an authentic catalytic intermediate that accumulates to approximately 50% of the total enzyme in the steady state.

  1. Spectroscopic planetary detection

    NASA Technical Reports Server (NTRS)

    Deming, Drake

    1991-01-01

    One of the most promising methods for the detection of extra-solar planets is the spectroscopic method, where a small Doppler shift (approx. 10 meter/sec) in the spectrum of the parent star reveals the presence of planetary companions. However, solar type stars may show spurious Doppler shifts due to surface activity. If these effects are periodic, as is the solar activity cycle, then they may masquerade as planetary companions. The goal of this study was to determine whether the solar cycle affects the Doppler stability of integrated sunlight. Observations of integrated sunlight were made in the near infrared (approx. 2 micron), using the Kitt Peak McMath Fourier transform spectrometer, with a N2O gas absorption cell for calibration. An accuracy of approx. 5 meter/sec was achieved.

  2. A NEAR-INFRARED SPECTROSCOPIC SURVEY OF COOL WHITE DWARFS IN THE SLOAN DIGITAL SKY SURVEY

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

    Kilic, Mukremin; Kowalski, Piotr M.; Von Hippel, Ted

    2009-07-15

    We present near-infrared photometric observations of 15 and spectroscopic observations of 38 cool white dwarfs (WDs). This is the largest near-infrared spectroscopic survey of cool WDs to date. Combining the Sloan Digital Sky Survey photometry and our near-infrared data, we perform a detailed model atmosphere analysis. The spectral energy distributions of our objects are explained fairly well by model atmospheres with temperatures ranging from 6300 K down to 4200 K. Two WDs show significant absorption in the infrared, and are best explained with mixed H/He atmosphere models. Based on the up-to-date model atmosphere calculations by Kowalski and Saumon, we findmore » that the majority of the stars in our sample have hydrogen-rich atmospheres. We do not find any pure helium atmosphere WDs below 5000 K, and we find a trend of increasing hydrogen to helium ratio with decreasing temperature. These findings present an important challenge to understanding the spectral evolution of WDs.« less

  3. MALS–NOT: Identifying Radio-bright Quasars for the MeerKAT Absorption Line Survey

    NASA Astrophysics Data System (ADS)

    Krogager, J.-K.; Gupta, N.; Noterdaeme, P.; Ranjan, A.; Fynbo, J. P. U.; Srianand, R.; Petitjean, P.; Combes, F.; Mahabal, A.

    2018-03-01

    We present a preparatory spectroscopic survey to identify radio-bright, high-redshift quasars for the MeerKAT Absorption Line Survey. The candidates have been selected on the basis of a single flux density limit at 1.4 GHz (>200 mJy), together with mid-infrared color criteria from the Wide-field Infrared Survey Explorer. Through spectroscopic observations using the Nordic Optical Telescope, we identify 72 quasars out of 99 candidates targeted. We measure the spectroscopic redshifts based on characteristic, broad emission lines present in the spectra. Of these 72 quasars, 64 and 48 objects are at sufficiently high redshift (z > 0.6 and z > 1.4) to be used for the L-band and UHF-band spectroscopic follow-up with the Square Kilometre Array precursor in South Africa: the MeerKAT.

  4. Molecular weight, polydispersity, and spectroscopic properties of aquatic humic substances

    USGS Publications Warehouse

    Chin, Y.-P.; Aiken, G.; O'Loughlin, E.

    1994-01-01

    The number- and weight-averaged molecular weights of a number of aquatic fulvic acids, a commercial humic acid, and unfractionated organic matter from four natural water samples were measured by high-pressure size exclusion chromatography (HPSEC). Molecular weights determined in this manner compared favorably with those values reported in the literature. Both recent literature values and our data indicate that these substances are smaller and less polydisperse than previously believed. Moreover, the molecular weights of the organic matter from three of the four natural water samples compared favorably to the fulvic acid samples extracted from similar environments. Bulk spectroscopic properties of the fulvic substances such as molar absorptivity at 280 nm and the E4/E6 ratio were also measured. A strong correlation was observed between molar absorptivity, total aromaticity, and the weight average molecular weights of all the humic substances. This observation suggests that bulk spectroscopic properties can be used to quickly estimate the size of humic substances and their aromatic contents. Both parameters are important with respect to understanding humic substance mobility and their propensity to react with both organic and inorganic pollutants. ?? 1994 American Chemical Society.

  5. 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.

  6. Energy and Exergy Analysis of Vapour Absorption Refrigeration Cycle—A Review

    NASA Astrophysics Data System (ADS)

    Kanabar, Bhaveshkumar Kantilal; Ramani, Bharatkumar Maganbhai

    2016-07-01

    In recent years, an energy crisis and the energy consumption have become global problems which restrict the sustainable growth. In these scenarios the scientific energy recovery and the utilization of various kinds of waste heat become very important. The waste heat can be utilized in many ways and one of the best practices is to use it for vapour absorption refrigeration system. To ensure efficient working of absorption cycle and utilization of optimum heat, exergy is the best tool for analysis. This paper provides the comprehensive picture of research and development of absorption refrigeration technology, practical and theoretical analysis with different arrangements of the cycle.

  7. Spectroscopic identification of individual fluorophores using photoluminescence excitation spectra.

    PubMed

    Czerski, J; Colomb, W; Cannataro, F; Sarkar, S K

    2018-01-25

    The identity of a fluorophore can be ambiguous if other fluorophores or nonspecific fluorescent impurities have overlapping emission spectra. The presence of overlapping spectra makes it difficult to differentiate fluorescent species using discrete detection channels and unmixing of spectra. The unique absorption and emission signatures of fluorophores provide an opportunity for spectroscopic identification. However, absorption spectroscopy may be affected by scattering, whereas fluorescence emission spectroscopy suffers from signal loss by gratings or other dispersive optics. Photoluminescence excitation spectra, where excitation is varied and emission is detected at a fixed wavelength, allows hyperspectral imaging with a single emission filter for high signal-to-background ratio without any moving optics on the emission side. We report a high throughput method for measuring the photoluminescence excitation spectra of individual fluorophores using a tunable supercontinuum laser and prism-type total internal reflection fluorescence microscope. We used the system to measure and sort the photoluminescence excitation spectra of individual Alexa dyes, fluorescent nanodiamonds (FNDs), and fluorescent polystyrene beads. We used a Gaussian mixture model with maximum likelihood estimation to objectively separate the spectra. Finally, we spectroscopically identified different species of fluorescent nanodiamonds with overlapping spectra and characterized the heterogeneity of fluorescent nanodiamonds of varying size. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  8. Raman spectroscopic analysis of a 'noli me tangere' painting.

    PubMed

    Hibberts, Stephen; Edwards, Howell G M; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-13

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a 'noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition.This article is part of the themed issue 'Raman spectroscopy in art and archaeology'. © 2016 The Author(s).

  9. Raman spectroscopic analysis of a `noli me tangere' painting

    NASA Astrophysics Data System (ADS)

    Hibberts, Stephen; Edwards, Howell G. M.; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-01

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a `noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition. This article is part of the themed issue "Raman spectroscopy in art and archaeology".

  10. Absorption spectroscopic studies of Np(IV) complexes

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

    Reed, D. T.

    2004-01-01

    The complexation of neptunium (IV) with selected inorganic and organic ligands was studied as part of an investigation to establish key subsurface interactions between neptunium and biological systems. The prevalence of reducing environments in most subsurface migation scenarios, which are in many cases induced by biological activity, has increased the role and importance of Np(IV) as a key subsurface neptunium oxidation state. The biodegradation of larger organics that often coexist with actinides in the subsurface leads to the formation of many organic acids as transient products that, by complexation, play a key role in defining the fate and speciation ofmore » neptunium in biologically active systems. These often compete with inorganic complexes e.g. hydrolysis and phosphate. Herein we report the results of a series of complexation studies based on new band formation of the characteristic 960 nm band for Np(IV). Formation constants for Np(IV) complexes with phosphate, hydrolysis, succinate, acetohydroxamic acid, and acetate were determined. These results show the 960 nm absorption band to be very amenable to these types of complexation studies.« less

  11. Spectroscopic investigation on structure and pH dependent Cocrystal formation between gamma-aminobutyric acid and benzoic acid

    NASA Astrophysics Data System (ADS)

    Du, Yong; Xue, Jiadan; Cai, Qiang; Zhang, Qi

    2018-02-01

    Vibrational spectroscopic methods, including terahertz absorption and Raman scattering spectroscopy, were utilized for the characterization and analysis of gamma-aminobutyric acid (GABA), benzoic acid (BA), and the corresponding GABA-BA cocrystal formation under various pH values of aqueous solution. Vibrational spectroscopic results demonstrated that the solvent GABA-BA cocrystal, similar as grinding counterpart, possessed unique characteristic features compared with that of starting parent compounds. The change of vibrational modes for GABA-BA cocrystal comparing with starting components indicates there is strong inter-molecular interaction between GABA and BA molecules during its cocrystallization process. Formation of GABA-BA cocrystal under slow solvent evaporation is impacted by the pH value of aqueous solution. Vibrational spectra indicate that the GABA-BA cocrystal could be stably formed with the solvent condition of 2.00 ≤ pH ≤ 7.00. In contrast, such cocrystallization did not occur and the cocrystal would dissociate into its parent components when the pH value of solvent is lower than 2.00. This study provides experimental benchmark to discriminate and identify the structure of cocrystal and also pH-dependent cocrystallization effect with vibrational spectroscopic techniques in solid-state pharmaceutical fields.

  12. Electrochemical and spectroscopic effects of mixed substituents in bis(phenolate)–copper(II) galactose oxidase model complexes

    PubMed Central

    Pratt, Russell C.; Lyons, Christopher T.; Wasinger, Erik C.; Stack, T. Daniel. P.

    2012-01-01

    Non-symmetric substitution of salen (1R1,R2) and reduced salen (2R1,R2) CuII-phenoxyl complexes with a combination of -tBu, -SiPr, and -OMe substituents leads to dramatic differences in their redox and spectroscopic properties, providing insight into the influence of the cysteine-modified tyrosine cofactor in the enzyme galactose oxidase (GO). Using a modified Marcus-Hush analysis, the oxidized copper complexes are characterized as Class II mixed-valent due to the electronic differentiation between the two substituted phenolates. Sulfur K-edge X-ray absorption spectroscopy (XAS) assesses the degree of radical delocalization onto the single sulfur atom of non-symmetric [1tBu,SMe]+ at 7%, consistent with other spectroscopic and electrochemical results that suggest preferential oxidation of the -SMe bearing phenolate. Estimates of the thermodynamic free-energy difference between the two localized states (ΔG∘) and reorganizational energies (λR1R2) of [1R1,R2]+ and [2R1,R2]+ leads to accurate predictions of the spectroscopically observed IVCT transition energies. Application of the modified Marcus-Hush analysis to GO using parameters determined for [2R1,R2]+ predicts a νmax of ~ 13600 cm−1, well within the energy range of the broad Vis-NIR band displayed by the enzyme. PMID:22471355

  13. Characterization of cytochrome c as marker for retinal cell degeneration by uv/vis spectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Hollmach, Julia; Schweizer, Julia; Steiner, Gerald; Knels, Lilla; Funk, Richard H. W.; Thalheim, Silko; Koch, Edmund

    2011-07-01

    Retinal diseases like age-related macular degeneration have become an important cause of visual loss depending on increasing life expectancy and lifestyle habits. Due to the fact that no satisfying treatment exists, early diagnosis and prevention are the only possibilities to stop the degeneration. The protein cytochrome c (cyt c) is a suitable marker for degeneration processes and apoptosis because it is a part of the respiratory chain and involved in the apoptotic pathway. The determination of the local distribution and oxidative state of cyt c in living cells allows the characterization of cell degeneration processes. Since cyt c exhibits characteristic absorption bands between 400 and 650 nm wavelength, uv/vis in situ spectroscopic imaging was used for its characterization in retinal ganglion cells. The large amount of data, consisting of spatial and spectral information, was processed by multivariate data analysis. The challenge consists in the identification of the molecular information of cyt c. Baseline correction, principle component analysis (PCA) and cluster analysis (CA) were performed in order to identify cyt c within the spectral dataset. The combination of PCA and CA reveals cyt c and its oxidative state. The results demonstrate that uv/vis spectroscopic imaging in conjunction with sophisticated multivariate methods is a suitable tool to characterize cyt c under in situ conditions.

  14. Lung cell fiber evanescent wave spectroscopic biosensing of inhalation health hazards.

    PubMed

    Riley, Mark R; Lucas, Pierre; Le Coq, David; Juncker, Christophe; Boesewetter, Dianne E; Collier, Jayne L; DeRosa, Diana M; Katterman, Matthew E; Boussard-Plédel, Catherine; Bureau, Bruno

    2006-11-05

    Health risks associated with the inhalation of biological materials have been a topic of great concern; however, there are no rapid and automatable methods available to evaluate the potential health impact of inhaled materials. Here we describe a novel approach to evaluate the potential toxic effects of materials evaluated through cell-based spectroscopic analysis. Anchorage-dependent cells are grown on the surface of optical fibers transparent to infrared light. The probe system is composed of a single chalcogenide fiber (composed of Te, As, and Se) acting as both the sensor and transmission line for infrared optical signals. The cells are exposed to potential toxins and alterations of cellular composition are monitored through their impact on cellular spectral features. The signal is collected via evanescent wave absorption along the tapered sensing zone of the fiber through spectral changes between 3,000 and 600 cm(-1) (3,333-16,666 nm). Cell physiology, composition, and function are non-invasively tracked through monitoring infrared light absorption by the cell layer. This approach is demonstrated with an immortalized lung cell culture (A549, human lung carcinoma epithelia) in response to a variety of inhalation hazards including gliotoxin (a fungal metabolite), etoposide (a genotoxin), and methyl methansesulfonate (MMS, an alkylating agent). Gliotoxin impacts cell metabolism, etoposide impacts nucleic acids and the cell cycle, and MMS impacts nucleic acids and induces an immune response. This spectroscopic method is sensitive, non-invasive, and provides information on a wide range of cellular damage and response mechanisms and could prove useful for cell response screening of pharmaceuticals or for toxicological evaluations. (c) 2006 Wiley Periodicals, Inc.

  15. Interaction of Lysozyme with Rhodamine B: A combined analysis of spectroscopic & molecular docking.

    PubMed

    Millan, Sabera; Satish, Lakkoji; Kesh, Sandeep; Chaudhary, Yatendra S; Sahoo, Harekrushna

    2016-09-01

    The interaction of Rhodamine B (RB) with Lysozyme (Lys) was investigated by different optical spectroscopic techniques such as absorption, fluorescence, and circular-dichroism (CD), along with molecular docking studies. The fluorescence results (including steady-state and time-resolved mode) revealed that the addition of RB effectively causes strong quenching of intrinsic fluorescence in Lysozyme and mostly, by the static quenching mechanism. Different binding and thermodynamic parameters were calculated at different temperatures and the binding constant value was found to be 2963.54Lmol(-1) at 25°C. The average distance (r0) was found to be 3.31nm according to Förster's theory of non-radiative energy transfer between Lysozyme and RB. The conformational change in Lysozyme during interaction with RB was confirmed from absorbance, synchronous fluorescence, and circular dichroism measurements. Finally, molecular docking studies were done to confirm that the dye binds with Lysozyme. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    PubMed

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. 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

  18. 2. VIEW IN ROOM 111, ATOMIC ABSORPTION BERYLLIUM ANALYSIS LABORATORY. ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    2. VIEW IN ROOM 111, ATOMIC ABSORPTION BERYLLIUM ANALYSIS LABORATORY. AIR FILTERS AND SWIPES ARE DISSOLVED WITH ACIDS AND THE REMAINING RESIDUES ARE SUSPENDED IN NITRIC ACID SOLUTION. THE SOLUTION IS PROCESSED THROUGH THE ATOMIC ABSORPTION SPECTROPHOTOMETER TO DETECT THE PRESENCE AND LEVELS OF BERYLLIUM. - Rocky Flats Plant, Health Physics Laboratory, On Central Avenue between Third & Fourth Streets, Golden, Jefferson County, CO

  19. Use of different spectroscopic techniques in the analysis of Roman age wall paintings.

    PubMed

    Agnoli, Francesca; Calliari, Irene; Mazzocchin, Gian-Antonio

    2007-01-01

    In this paper the analysis of samples of Roman age wall paintings coming from: Pordenone, Vicenza and Verona is carried out by using three different techniques: energy dispersive x-rays spectroscopy (EDS), x-rays fluorescence (XRF) and proton induced x-rays emission (PIXE). The features of the three spectroscopic techniques in the analysis of samples of archaeological interest are discussed. The studied pigments were: cinnabar, yellow ochre, green earth, Egyptian blue and carbon black.

  20. Spectroscopic characterizations of organic/inorganic nanocomposites

    NASA Astrophysics Data System (ADS)

    Govani, Jayesh R.

    2009-12-01

    In the present study, pure and 0.3 wt%, 0.4 wt%, as well as 0.5 wt% L-arginine doped potassium dihydrogen phosphate (KDP) crystals were grown using solution growth techniques and further subjected to infrared (IR) absorption and Raman studies for confirmation of chemical group functionalization for investigating the incorporation mechanism of the L-arginine organic material into the KDP crystal structure. Infrared spectroscopic analysis suggests that structural changes are occurring for the L-arginine molecule as a result of its interaction with the KPD crystal. Infrared spectroscopic technique confirms the disturbance of the N-H, C-H and C-N bonds of the amino acid, suggesting successful incorporation of L-arginine into the KDP crystals. Raman analysis also reveals modification of the N-H, C-H and C-N bonds of the amino acid, implying successful inclusion of L-arginine into the KDP crystals. With the help of Gaussian software, a prediction of possible incorporation mechanisms of the organic material was obtained from comparison of the simulated infrared and Raman vibrational spectra with the experimental results. Furthermore, we also studied the effect of L-arginine doping on the thermal stability of the grown KDP crystal by employing Thermo gravimetric analysis (TGA). TGA suggests that increasing the level of L-arginine doping speeds the decomposition process and it weakens the KDP crystal, which indicates successful doping of the KDP crystals with L-arginine amino acid. Urinary stones are one of the oldest and most widely spread diseases in humans, animals and birds. Many remedies have been employed through the ages for the treatment of urinary stones. Recent medicinal measures reflect the modern advances, which are based on surgical removal, percutaneous techniques and extracorporeal shock wave lithotripsy (ESWL). Although these procedures are valuable, they are quite expensive for most people. Furthermore, recurrence of these diseases is awfully frequent with

  1. INVISIBLE ACTIVE GALACTIC NUCLEI. II. RADIO MORPHOLOGIES AND FIVE NEW H i 21 cm ABSORPTION LINE DETECTORS

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

    Yan, Ting; Stocke, John T.; Darling, Jeremy

    2016-03-15

    This is the second paper directed toward finding new highly redshifted atomic and molecular absorption lines at radio frequencies. To this end, we selected a sample of 80 candidates for obscured radio-loud active galactic nuclei (AGNs) and presented their basic optical/near-infrared (NIR) properties in Paper I. In this paper, we present both high-resolution radio continuum images for all of these sources and H i 21 cm absorption spectroscopy for a few selected sources in this sample. A-configuration 4.9 and 8.5 GHz Very Large Array continuum observations find that 52 sources are compact or have substantial compact components with size <0.″5more » and flux densities >0.1 Jy at 4.9 GHz. The 36 most compact sources were then observed with the Very Long Baseline Array at 1.4 GHz. One definite and 10 candidate Compact Symmetric Objects (CSOs) are newly identified, which is a detection rate of CSOs ∼three times higher than the detection rate previously found in purely flux-limited samples. Based on possessing compact components with high flux densities, 60 of these sources are good candidates for absorption-line searches. Twenty-seven sources were observed for H i 21 cm absorption at their photometric or spectroscopic redshifts with only six detections (five definite and one tentative). However, five of these were from a small subset of six CSOs with pure galaxy optical/NIR spectra (i.e., any AGN emission is obscured) and for which accurate spectroscopic redshifts place the redshifted 21 cm line in a radio frequency intereference (RFI)-free spectral “window” (i.e., the percentage of H i 21 cm absorption-line detections could be as high as ∼90% in this sample). It is likely that the presence of ubiquitous RFI and the absence of accurate spectroscopic redshifts preclude H i detections in similar sources (only 1 detection out of the remaining 22 sources observed, 13 of which have only photometric redshifts); that is, H i absorption may well be present but is

  2. Diagnostic Chemical Analysis of Exhaled Human Breath Using a Novel Sub-Millimeter Spectroscopic Approach

    NASA Astrophysics Data System (ADS)

    Fosnight, Alyssa M.; Moran, Benjamin L.; Branco, Daniela R.; Thomas, Jessica R.; Medvedev, Ivan R.

    2013-06-01

    As many as 3000 chemicals are reported to be found in exhaled human breath. Many of these chemicals are linked to certain health conditions and environmental exposures. Present state of the art techniques used for analysis of exhaled human breath include mass spectrometry based methods, infrared spectroscopic sensors, electro chemical sensors and semiconductor oxide based testers. Some of these techniques are commercially available but are somewhat limited in their specificity and exhibit fairly high probability of false alarm. Here, we present the results of our most recent study which demonstrated a novel application of a terahertz high resolutions spectroscopic technique to the analysis of exhaled human breath, focused on detection of ethanol in the exhaled breath of a person which consumed an alcoholic drink. This technique possesses nearly ``absolute'' specificity and we demonstrated its ability to uniquely identify ethanol, methanol, and acetone in human breath. This project is now complete and we are looking to extend this method of chemical analysis of exhaled human breath to a broader range of chemicals in an attempt to demonstrate its potential for biomedical diagnostic purposes.

  3. Spectroscopic database

    NASA Technical Reports Server (NTRS)

    Husson, N.; Barbe, A.; Brown, L. R.; Carli, B.; Goldman, A.; Pickett, H. M.; Roche, A. E.; Rothman, L. S.; Smith, M. A. H.

    1985-01-01

    Several aspects of quantitative atmospheric spectroscopy are considered, using a classification of the molecules according to the gas amounts in the stratosphere and upper troposphere, and reviews of quantitative atmospheric high-resolution spectroscopic measurements and field measurements systems are given. Laboratory spectroscopy and spectral analysis and prediction are presented with a summary of current laboratory spectroscopy capabilities. Spectroscopic data requirements for accurate derivation of atmospheric composition are discussed, where examples are given for space-based remote sensing experiments of the atmosphere: the ATMOS (Atmospheric Trace Molecule) and UARS (Upper Atmosphere Research Satellite) experiment. A review of the basic parameters involved in the data compilations; a summary of information on line parameter compilations already in existence; and a summary of current laboratory spectroscopy studies are used to assess the data base.

  4. Development of Data Processing Software for NBI Spectroscopic Analysis System

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaodan; Hu, Chundong; Sheng, Peng; Zhao, Yuanzhe; Wu, Deyun; Cui, Qinglong

    2015-04-01

    A set of data processing software is presented in this paper for processing NBI spectroscopic data. For better and more scientific managment and querying these data, they are managed uniformly by the NBI data server. The data processing software offers the functions of uploading beam spectral original and analytic data to the data server manually and automatically, querying and downloading all the NBI data, as well as dealing with local LZO data. The set software is composed of a server program and a client program. The server software is programmed in C/C++ under a CentOS development environment. The client software is developed under a VC 6.0 platform, which offers convenient operational human interfaces. The network communications between the server and the client are based on TCP. With the help of this set software, the NBI spectroscopic analysis system realizes the unattended automatic operation, and the clear interface also makes it much more convenient to offer beam intensity distribution data and beam power data to operators for operation decision-making. supported by National Natural Science Foundation of China (No. 11075183), the Chinese Academy of Sciences Knowledge Innovation

  5. First Spectroscopic Identification of Massive Young Stellar Objects in the Galactic Center

    NASA Technical Reports Server (NTRS)

    An, Deokkeun; Ramirez, V.; Sellgren, Kris; Arendt, Richard G.; Boogert, A. C.; Schultheis, Mathias; Stolovy, Susan R.; Cotera, Angela S.; Robitaille, Thomas P.; Smith, Howard A.

    2009-01-01

    We report the detection of several molecular gas-phase and ice absorption features in three photometrically-selected young stellar object (YSO) candidates in the central 280 pc of the Milky Way. Our spectra, obtained with the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope, reveal gas-phase absorption from CO2 (15.0 microns), C2H2 (13.7 microns) and HCN (14.0 microns). We attribute this absorption to warm, dense gas in massive YSOs. We also detect strong and broad 15 microns CO2 ice absorption features, with a remarkable double-peaked structure. The prominent long-wavelength peak is due to CH3OH-rich ice grains, and is similar to those found in other known massive YSOs. Our IRS observa.tions demonstra.te the youth of these objects, and provide the first spectroscopic identification of massive YSOs in the Galactic Center.

  6. 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

  7. 4-Cyano-α-methyl-l-phenylalanine as a spectroscopic marker for the investigation of peptaibiotic-membrane interactions.

    PubMed

    De Zotti, Marta; Bobone, Sara; Bortolotti, Annalisa; Longo, Edoardo; Biondi, Barbara; Peggion, Cristina; Formaggio, Fernando; Toniolo, Claudio; Dalla Bona, Andrea; Kaptein, Bernard; Stella, Lorenzo

    2015-04-01

    Two analogs of the ten-amino acid residue, membrane-active lipopeptaibiotic trichogin GA IV, mono-labeled with 4-cyano-α-methyl-L-phenylalanine, a potentially useful fluorescence and IR absorption probe of the local microenvironment, were synthesized by the solid-phase methodology and conformationally characterized. The single modification was incorporated either at the N-terminus (position 1) or near the C-terminus (position 8) of the peptide main chain. In both cases, the replaced amino acid was the equally helicogenic α-aminoisobutyric acid (Aib) residue. We performed a solution conformational analysis by use of FT-IR absorption, CD, and 2D-NMR spectroscopies. The results indicate that both labeled analogs essentially maintain the overall helical propensity of the naturally occurring lipopeptaibiotic. Peptide-membrane interactions were assessed by fluorescence and ATR-IR absorption techniques. Analogies and differences between the two peptides were highlighted. Taken together, our data confirm literature results that some of the spectroscopic parameters of the 4-cyanobenzyl chromophore are sensitive markers of the local microenvironment. Copyright © 2015 Verlag Helvetica Chimica Acta AG, Zürich.

  8. Tunable diode-laser absorption measurements of methane at elevated temperatures

    NASA Astrophysics Data System (ADS)

    Nagali, V.; Chou, S. I.; Baer, D. S.; Hanson, R. K.; Segall, J.

    1996-07-01

    A diode-laser sensor system based on absorption spectroscopy techniques has been developed to monitor CH4 nonintrusively in high-temperature environments. Fundamental spectroscopic parameters, including the line strengths of the transitions in the R(6) manifold of the 2 nu 3 band near 1.646 mu m, have been determined from high-resolution absorption measurements in a heated static cell. In addition, a corrected expression for the CH 4 partition function has been validated experimentally over the temperature range from 400 to 915 K. Potential applications of the diode-laser sensor system include process control, combustion measurements, and atmospheric monitoring.

  9. Theoretical modeling of the absorption spectrum of aqueous riboflavin

    NASA Astrophysics Data System (ADS)

    Zanetti-Polzi, Laura; Aschi, Massimiliano; Daidone, Isabella; Amadei, Andrea

    2017-02-01

    In this study we report the modeling of the absorption spectrum of riboflavin in water using a hybrid quantum/classical mechanical approach, the MD-PMM methodology. By means of MD-PMM calculations, with which the effect of riboflavin internal motions and of solvent interactions on the spectroscopic properties can be explicitly taken into account, we obtain an absorption spectrum in very good agreement with the experimental spectrum. In particular, the calculated peak maxima show a consistent improvement with respect to previous computational approaches. Moreover, the calculations show that the interaction with the environment may cause a relevant recombination of the gas-phase electronic states.

  10. Modeling MgII Absorbers from SDSS Spectroscopic and Imaging Catalogs

    NASA Astrophysics Data System (ADS)

    Rimoldini, L. G.; Menard, B.; Nestor, D. B.; Rao, S. M.; Sheth, R. K.; Turnshek, D. A.; Zibetti, S.; Feather, S.; Quider, A.

    2005-12-01

    The detection of more than 14,000 MgII absorption doublets along the sight-lines to SDSS DR4 QSOs (pursued by Turnshek, Nestor, Rao, and collaborators) has produced the largest sample of MgII absorbers to date in the redshift interval 0.37 < z < 2.30. The statistical relation between galaxies and MgII systems is investigated by cross-correlating the spectroscopic MgII catalog with the SDSS imaging catalog of galaxies in the neighborhood of QSO sight-lines. A model for MgII absorbers is derived to account for the measured MgII rest equivalent width distribution and the absorbing galaxy properties (e.g., luminosity, impact parameter, and morphological type). Some preliminary results of our analysis are presented. This work was supported in part by the National Science Foundation. L.G.R. acknowledges further support from the Z. Daniel's Predoctoral Fellowship.

  11. Spectroscopic analysis of Cepheid variables with 2D radiation-hydrodynamic simulations

    NASA Astrophysics Data System (ADS)

    Vasilyev, Valeriy

    2018-06-01

    The analysis of chemical enrichment history of dwarf galaxies allows to derive constraints on their formation and evolution. In this context, Cepheids play a very important role, as these periodically variable stars provide a means to obtain accurate distances. Besides, chemical composition of Cepheids can provide a strong constraint on the chemical evolution of the system. Standard spectroscopic analysis of Cepheids is based on using one-dimensional (1D) hydrostatic model atmospheres, with convection parametrised using the mixing-length theory. However, this quasi-static approach has theoretically not been validated. In my talk, I will discuss the validity of the quasi-static approximation in spectroscopy of short-periodic Cepheids. I will show the results obtained using a 2D time-dependent envelope model of a pulsating star computed with the radiation-hydrodynamics code CO5BOLD. I will then describe the impact of new models on the spectroscopic diagnostic of the effective temperature, surface gravity, microturbulent velocity, and metallicity. One of the interesting findings of my work is that 1D model atmospheres provide unbiased estimates of stellar parameters and abundances of Cepheid variables for certain phases of their pulsations. Convective inhomogeneities, however, also introduce biases. I will then discuss how these results can be used in a wider parameter space of pulsating stars and present an outlook for the future studies.

  12. Massive Young Stellar Objects in the Galactic Center. 1; Spectroscopic Identification from Spitzer/IRS Observations

    NASA Technical Reports Server (NTRS)

    An, Deokkeun; Ramirez, Solange V.; Sellgren, Kris; Arendt, Richard G.; Boogert, A. C. Adwin; Robitaille, Thomas P.; Schultheis, Mathias; Cotera, Angela S.; Smith, Howard A.; Stolovy, Susan R.

    2011-01-01

    We present results from our spectroscopic study, using the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope, designed to identify massive young stellar objects (YSOs) in the Galactic Center (GC). Our sample of 107 YSO candidates was selected based on IRAC colors from the high spatial resolution, high sensitivity Spitzer/IRAC images in the Central Molecular Zone (CMZ), which spans the central approximately 300 pc region of the Milky Way Galaxy. We obtained IRS spectra over 5 micron to 35 micron using both high- and low-resolution IRS modules. We spectroscopically identify massive YSOs by the presence of a 15.4 micron shoulder on the absorption profile of 15 micron CO2 ice, suggestive of CO2 ice mixed with CH30H ice on grains. This 15.4 micron shoulder is clearly observed in 16 sources and possibly observed in an additional 19 sources. We show that 9 massive YSOs also reveal molecular gas-phase absorption from C02, C2H2, and/or HCN, which traces warm and dense gas in YSOs. Our results provide the first spectroscopic census of the massive YSO population in the GC. We fit YSO models to the observed spectral energy distributions and find YSO masses of 8 - 23 solar Mass, which generally agree with the masses derived from observed radio continuum emission. We find that about 50% of photometrically identified YSOs are confirmed with our spectroscopic study. This implies a preliminary star formation rate of approximately 0.07 solar mass/yr at the GC.

  13. Spectroscopic observations of spatial and temporal variations on Venus

    NASA Technical Reports Server (NTRS)

    Young, A. T.; Young, L. G.; Woszczyk, A.

    1974-01-01

    Details of the Table Mountain spectroscopic patrol of Venus in September-October 1972 are given. The data indicate systematic variation over the disc, with more CO2 absorption near the terminator than at the limb, and slightly more in the southern than in the northern hemisphere. The semiregular four-day variation, reported to occur simultaneously over the disk at 8689 A by Young et al. (1973), is confirmed by observations of the 7820 A and 7883 A CO2 bands.

  14. Spectroscopic Observations of Nearby Low Mass Stars

    NASA Astrophysics Data System (ADS)

    Vican, Laura; Zuckerman, B. M.; Rodriguez, D.

    2014-01-01

    Young low-mass stars are known to be bright in X-ray and UV due to a high level of magnetic activity. By cross-correlating the GALEX Catalog with the WISE and 2MASS Point Source Catalogs, we have identified more than 2,000 stars whose UV excesses suggest ages in the 10-100 Myr range. We used the Shane 3-m telescope at Lick Observatory on Mount Hamilton, California to observe some of these 2,000 stars spectroscopically. We measured the equivalent width of lithium at 6708 A absorption and H-alpha emission lines. Out of a total of 122 stars observed with the Kast grating spectrometer, we find that roughly 10% have strong lithium absorption features. The high percentage of stars with lithium present is further evidence of the importance of UV emission as a youth indicator for low-mass stars. In addition, we used high-resolution spectra obtained with the Hamilton echelle spectrograph to determine radial velocities for several UV-bright stars. These radial velocities will be useful for the calculation of Galactic UVW space velocities for determination of possible moving group membership. This work is supported by NASA Astrophysics Data Analysis Program award NNX12AH37G to RIT and UCLA and Chilean FONDECYT grant 3130520 to Universidad de Chile. This submission presents work for the GALNYSS project and should be linked to abstracts submitted by David Rodriguez, Laura Vican, and Joel Kastner.

  15. Spectroscopic evidence for Davydov-like solitons in acetanilide

    NASA Astrophysics Data System (ADS)

    Careri, G.; Buontempo, U.; Galluzzi, F.; Scott, A. C.; Gratton, E.; Shyamsunder, E.

    1984-10-01

    Detailed measurements of infrared absorption and Raman scattering on crystalline acetanilide [(CH3CONHC6H5)x] at low temperature show a new band close to the conventional amide I band. Equilibrium properties and spectroscopic data rule out explanations based on a conventional assignment, crystal defects, Fermi resonance, and upon frozen kinetics between two different subsystems. Thus we cannot account for this band using the concepts of conventional molecular spectroscopy, but a soliton model, similar to that proposed by Davydov for α-helix in protein, is in satisfactory agreement with the experimental data.

  16. Spectroscopic characterization of the ethyl radical-water complex.

    PubMed

    Lin, Chen; Finney, Brian A; Laufer, Allan H; Anglada, Josep M; Francisco, Joseph S

    2016-10-14

    An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal⋅mol -1 . The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm -1 , and a shift of all UV absorption bands to higher energies.

  17. The Time-domain Spectroscopic Survey: Target Selection for Repeat Spectroscopy

    NASA Astrophysics Data System (ADS)

    MacLeod, Chelsea L.; Green, Paul J.; Anderson, Scott F.; Eracleous, Michael; Ruan, John J.; Runnoe, Jessie; Nielsen Brandt, William; Badenes, Carles; Greene, Jenny; Morganson, Eric; Schmidt, Sarah J.; Schwope, Axel; Shen, Yue; Amaro, Rachael; Lebleu, Amy; Filiz Ak, Nurten; Grier, Catherine J.; Hoover, Daniel; McGraw, Sean M.; Dawson, Kyle; Hall, Patrick B.; Hawley, Suzanne L.; Mariappan, Vivek; Myers, Adam D.; Pâris, Isabelle; Schneider, Donald P.; Stassun, Keivan G.; Bershady, Matthew A.; Blanton, Michael R.; Seo, Hee-Jong; Tinker, Jeremy; Fernández-Trincado, J. G.; Chambers, Kenneth; Kaiser, Nick; Kudritzki, R.-P.; Magnier, Eugene; Metcalfe, Nigel; Waters, Chris Z.

    2018-01-01

    As astronomers increasingly exploit the information available in the time domain, spectroscopic variability in particular opens broad new channels of investigation. Here we describe the selection algorithms for all targets intended for repeat spectroscopy in the Time Domain Spectroscopic Survey (TDSS), part of the extended Baryon Oscillation Spectroscopic Survey within the Sloan Digital Sky Survey (SDSS)-IV. Also discussed are the scientific rationale and technical constraints leading to these target selections. The TDSS includes a large “repeat quasar spectroscopy” (RQS) program delivering ∼13,000 repeat spectra of confirmed SDSS quasars, and several smaller “few-epoch spectroscopy” (FES) programs targeting specific classes of quasars as well as stars. The RQS program aims to provide a large and diverse quasar data set for studying variations in quasar spectra on timescales of years, a comparison sample for the FES quasar programs, and an opportunity for discovering rare, serendipitous events. The FES programs cover a wide variety of phenomena in both quasars and stars. Quasar FES programs target broad absorption line quasars, high signal-to-noise ratio normal broad line quasars, quasars with double-peaked or very asymmetric broad emission line profiles, binary supermassive black hole candidates, and the most photometrically variable quasars. Strongly variable stars are also targeted for repeat spectroscopy, encompassing many types of eclipsing binary systems, and classical pulsators like RR Lyrae. Other stellar FES programs allow spectroscopic variability studies of active ultracool dwarf stars, dwarf carbon stars, and white dwarf/M dwarf spectroscopic binaries. We present example TDSS spectra and describe anticipated sample sizes and results.

  18. Infrared spectroscopic imaging: Label-free biochemical analysis of stroma and tissue fibrosis.

    PubMed

    Nazeer, Shaiju S; Sreedhar, Hari; Varma, Vishal K; Martinez-Marin, David; Massie, Christine; Walsh, Michael J

    2017-11-01

    Infrared spectroscopic tissue imaging is a potentially powerful adjunct tool to current histopathology techniques. By coupling the biochemical signature obtained through infrared spectroscopy to the spatial information offered by microscopy, this technique can selectively analyze the chemical composition of different features of unlabeled, unstained tissue sections. In the past, the tissue features that have received the most interest were parenchymal and epithelial cells, chiefly due to their involvement in dysplasia and progression to carcinoma; however, the field has recently turned its focus toward stroma and areas of fibrotic change. These components of tissue present an untapped source of biochemical information that can shed light on many diverse disease processes, and potentially hold useful predictive markers for these same pathologies. Here we review the recent applications of infrared spectroscopic imaging to stromal and fibrotic regions of diseased tissue, and explore the potential of this technique to advance current capabilities for tissue analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. FT-IR spectroscopic, thermal analysis of human urinary stones and their characterization

    NASA Astrophysics Data System (ADS)

    Selvaraju, R.; Raja, A.; Thiruppathi, G.

    2015-02-01

    In the present study, FT-IR, XRD, TGA-DTA spectral methods have been used to investigate the chemical compositions of urinary calculi. Multi-components of urinary calculi such as calcium oxalate, hydroxyl apatite, struvite and uric acid have been studied. The chemical compounds are identified by FT-IR spectroscopic technique. The mineral identification was confirmed by powder X-ray diffraction patterns as compared with JCPDS reported values. Thermal analysis techniques are considered the best techniques for the characterization and detection of endothermic and exothermic behaviors of the urinary stones. The percentages of each hydrate (COM and COD) are present together, in the presences of MAPH or UA. Finally, the present study suggests that the Urolithiasis is significant health problem in children, and is very common in some parts of the world, especially in India. So that present study is so useful and helpful to the scientific community for identification of latest human health problems and their remedies using spectroscopic techniques.

  20. Analysis of Forensic Casework Utilizing Infrared Spectroscopic Imaging.

    PubMed

    Lanzarotta, Adam

    2016-02-24

    A search of the current scientific literature yields a limited number of studies that describe the use of Fourier transform infrared (FT-IR) spectroscopic imaging for the analysis of forensic casework, which is likely due to the fact that these instruments are fairly new commodities to the field of analytical chemistry and are therefore not yet commonplace in forensic laboratories. This report describes recent forensic case studies that have used the technique for determining the composition of a wide variety of multi-component sample types, including animal tissue sections for toxic inclusions, drugs/dietary supplements, an antibiotic with an active pharmaceutical ingredient (API) present as several different salt forms, an adulterated bulk API, unknown trace powders for illicit drugs and an ophthalmic solution suspected of being adulterated with bleach.

  1. 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.

  2. Inherited Fe and Ti electron transition spectroscopic features in altered ultramafic-carbonatite intrusives

    NASA Astrophysics Data System (ADS)

    Shavers, E. J.; Ghulam, A.; Encarnacion, J. P.

    2016-12-01

    Spectroscopic reflectance in the visible to short-wave infrared region is an important tool for remote geologic mapping and is applied at scales from satellite to field measurements. Remote geologic mapping is challenging in regions subject to significant surficial weathering. Here we identify absorption features found in altered volcanic pipes and dikes in the Avon Volcanic District, Missouri, that are inherited from the original ultramafic and carbonatite lithology. Alteration ranges from small degree hydrothermal alteration to extensive laterization. The absorption features are three broad minima centered near 690, 890, and 1100 nm. Features in this region are recognized to be caused by ferric and ferrous Fe minerals including olivine, carbonates, chlorite, and goethite all of which are found among the Avon pipes and dikes that are in various stages of alteration. Iron-related intervalence charge transfer and crystal field perturbations of ions are the principal causes of the spectroscopic features in the visible to near-infrared region yet spectra are also distorted by factors like texture and the presence of opaque minerals known to reduce overall reflectance. In the Avon samples, Fe oxide content can reach >15 wt% leading to prominent absorption features even in the less altered ultramafics with reflectance curve maxima as low as 5%. The exaggerated minima allow the altered intrusive rocks to stand out among other weathered lithologies that will often have clay features in the region yet have lower iron concentration. The absorption feature centered near 690 nm is particularly noteworthy. Broad mineral-related absorption features centered at this wavelength are rare but have been linked to Ti3+ in octahedral coordination. The reduced form of Ti is not common in surface lithologies. Titanium-rich andradite has Ti3+ in the octahedral position, is resistant to weathering, is found among the Avon lithologies including ultramafic, carbonatite, and carbonated

  3. 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.

  4. Spectroscopic Confirmation of Five Galaxy Clusters at z > 1.25 in the 2500 deg^2 SPT-SZ Survey

    NASA Astrophysics Data System (ADS)

    Khullar, Gourav; Bleem, Lindsey; Bayliss, Matthew; Gladders, Michael; South Pole Telescope (SPT) Collaboration

    2018-06-01

    We present spectroscopic confirmation of 5 galaxy clusters at 1.25 < z < 1.5, discovered in the 2500 deg2 South Pole Telescope Sunyaev-Zel’dovich (SPT-SZ) survey. These clusters, taken from a nearly redshift-independent mass-limited sample of clusters, have multi-wavelength follow-up imaging data from the X-ray to the near-IR, and currently form the most homogenous massive high-redshift cluster sample in existence. We briefly describe the analysis pipeline used on the low S/N spectra of these faint galaxies, and describing the multiple techniques used to extract robust redshifts from a combination of absorption-line (Ca II H&K doublet - λλ3934,3968Å) and emission-line ([OII] λλ3727,3729Å) spectral features. We present several ensemble analyses of cluster member galaxies that demonstrate the reliability of the measured redshifts. We also identify modest [OII] emission and pronounced CN and Hδ absorption in a composite stacked spectrum of 28 low S/N passive galaxy spectra with redshifts derived primarily from Ca II H&K features. This work increases the number of spectroscopically-confirmed SPT-SZ galaxy clusters at z > 1.25 from 2 to 7, further demonstrating the efficacy of SZ selection for the highest redshift massive clusters, and enabling further detailed study of these confirmed systems.

  5. Spectroscopic investigation on structure and pH dependent Cocrystal formation between gamma-aminobutyric acid and benzoic acid.

    PubMed

    Du, Yong; Xue, Jiadan; Cai, Qiang; Zhang, Qi

    2018-02-15

    Vibrational spectroscopic methods, including terahertz absorption and Raman scattering spectroscopy, were utilized for the characterization and analysis of gamma-aminobutyric acid (GABA), benzoic acid (BA), and the corresponding GABA-BA cocrystal formation under various pH values of aqueous solution. Vibrational spectroscopic results demonstrated that the solvent GABA-BA cocrystal, similar as grinding counterpart, possessed unique characteristic features compared with that of starting parent compounds. The change of vibrational modes for GABA-BA cocrystal comparing with starting components indicates there is strong inter-molecular interaction between GABA and BA molecules during its cocrystallization process. Formation of GABA-BA cocrystal under slow solvent evaporation is impacted by the pH value of aqueous solution. Vibrational spectra indicate that the GABA-BA cocrystal could be stably formed with the solvent condition of 2.00≤pH≤7.00. In contrast, such cocrystallization did not occur and the cocrystal would dissociate into its parent components when the pH value of solvent is lower than 2.00. This study provides experimental benchmark to discriminate and identify the structure of cocrystal and also pH-dependent cocrystallization effect with vibrational spectroscopic techniques in solid-state pharmaceutical fields. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Ultraviolet spectroscopic breath analysis using hollow-optical fiber as gas cell

    NASA Astrophysics Data System (ADS)

    Iwata, T.; Katagiri, T.; Matsuura, Y.

    2017-02-01

    For breath analysis on ultraviolet absorption spectroscopy, an analysis system using a hollow optical fiber as gas cell is developed. The hollow optical fiber functions as a long path and extremely small volume gas cell. Firstly, the measurement sensitivity of the system is evaluated by using NO gas as a gas sample. The result shows that NO gas with 50 ppb concentration is measured by using a system with a laser-driven, high intensity light source and a 3-meter long, aluminum-coated hollow optical fiber. Then an absorption spectrum of breath sample is measured in the wavelength region of around 200-300 nm and from the spectrum, it is found that the main absorbing components in breath were H2O, isoprene, and O3 converted from O2 by radiation of ultraviolet light. Then the concentration of isoprene in breath is estimated by using multiple linear regression analysis.

  7. Temperature analysis of laser ignited metalized material using spectroscopic technique

    NASA Astrophysics Data System (ADS)

    Bassi, Ishaan; Sharma, Pallavi; Daipuriya, Ritu; Singh, Manpreet

    2018-05-01

    The temperature measurement of the laser ignited aluminized Nano energetic mixture using spectroscopy has a great scope in in analysing the material characteristic and combustion analysis. The spectroscopic analysis helps to do in depth study of combustion of materials which is difficult to do using standard pyrometric methods. Laser ignition was used because it consumes less energy as compared to electric ignition but ignited material dissipate the same energy as dissipated by electric ignition and also with the same impact. Here, the presented research is primarily focused on the temperature analysis of energetic material which comprises of explosive material mixed with nano-material and is ignited with the help of laser. Spectroscopy technique is used here to estimate the temperature during the ignition process. The Nano energetic mixture used in the research does not comprise of any material that is sensitive to high impact.

  8. Infrared spectroscopy and spectroscopic imaging in forensic science.

    PubMed

    Ewing, Andrew V; Kazarian, Sergei G

    2017-01-16

    Infrared spectroscopy and spectroscopic imaging, are robust, label free and inherently non-destructive methods with a high chemical specificity and sensitivity that are frequently employed in forensic science research and practices. This review aims to discuss the applications and recent developments of these methodologies in this field. Furthermore, the use of recently emerged Fourier transform infrared (FT-IR) spectroscopic imaging in transmission, external reflection and Attenuated Total Reflection (ATR) modes are summarised with relevance and potential for forensic science applications. This spectroscopic imaging approach provides the opportunity to obtain the chemical composition of fingermarks and information about possible contaminants deposited at a crime scene. Research that demonstrates the great potential of these techniques for analysis of fingerprint residues, explosive materials and counterfeit drugs will be reviewed. The implications of this research for the examination of different materials are considered, along with an outlook of possible future research avenues for the application of vibrational spectroscopic methods to the analysis of forensic samples.

  9. Detection of Ne VIII in an Intervening Multiphase Absorption System Toward 3C 263

    NASA Astrophysics Data System (ADS)

    Narayanan, Anand; Wakker, Bart P.; Savage, Blair D.

    2009-09-01

    We report the detection of Ne VIII in an intervening multiphase absorption line system at z = 0.32566 in the Far Ultraviolet Spectroscopic Explorer spectrum of the quasar 3C 263 (zem = 0.646). The Ne VIII λ770 Å detection has a 3.9σ significance. At the same velocity, we also find absorption lines from C IV, O III, O IV, and N IV. The line parameter measurements yield log [N(Ne VIII) cm-2] = 13.98+0.10 -0.13 and b = 49.8 ± 5.5 km s-1. We find that the ionization mechanism in the gas phase giving rise to the Ne VIII absorption is inconsistent with photoionization. The absorber has a multiphase structure, with the intermediate ions produced in cool photoionized gas and the Ne VIII most likely in a warm collisionally ionized medium in the temperature range (0.5-1.0) × 106 K. This is the second ever detection of an intervening Ne VIII absorption system. Its properties resemble the previous Ne VIII absorber reported by Savage and colleagues. Direct observations of H I and O VI are needed to better constrain the physical conditions in the collisionally ionized gas phase of this absorber. Based on observations with the NASA-CNES-CSA Far Ultraviolet Spectroscopic Explorer operated by Johns Hopkins University, supported by NASA contract NAS5-32985.

  10. Spectroscopic diagnostics of plasma during laser processing of aluminium

    NASA Astrophysics Data System (ADS)

    Lober, R.; Mazumder, J.

    2007-10-01

    The role of the plasma in laser-metal interaction is of considerable interest due to its influence in the energy transfer mechanism in industrial laser materials processing. A 10 kW CO2 laser was used to study its interaction with aluminium under an argon environment. The objective was to determine the absorption and refraction of the laser beam through the plasma during the processing of aluminium. Laser processing of aluminium is becoming an important topic for many industries, including the automobile industry. The spectroscopic relative line to continuum method was used to determine the electron temperature distribution within the plasma by investigating the 4158 Å Ar I line emission and the continuum adjacent to it. The plasmas are induced in 1.0 atm pure Ar environment over a translating Al target, using f/7 and 10 kW CO2 laser. Spectroscopic data indicated that the plasma composition and behaviour were Ar-dominated. Experimental results indicated the plasma core temperature to be 14 000-15 300 K over the incident range of laser powers investigated from 5 to 7 kW. It was found that 7.5-29% of the incident laser power was absorbed by the plasma. Cross-section analysis of the melt pools from the Al samples revealed the absence of any key-hole formation and confirmed that the energy transfer mechanism in the targets was conduction dominated for the reported range of experimental data.

  11. Infrared spectroscopic ellipsometry in semiconductor manufacturing

    NASA Astrophysics Data System (ADS)

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

    2004-05-01

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

  12. Built-in hyperspectral camera for smartphone in visible, near-infrared and middle-infrared lights region (third report): spectroscopic imaging for broad-area and real-time componential analysis system against local unexpected terrorism and disasters

    NASA Astrophysics Data System (ADS)

    Hosono, Satsuki; Kawashima, Natsumi; Wollherr, Dirk; Ishimaru, Ichiro

    2016-05-01

    The distributed networks for information collection of chemical components with high-mobility objects, such as drones or smartphones, will work effectively for investigations, clarifications and predictions against unexpected local terrorisms and disasters like localized torrential downpours. We proposed and reported the proposed spectroscopic line-imager for smartphones in this conference. In this paper, we will mention the wide-area spectroscopic-image construction by estimating 6 DOF (Degrees Of Freedom: parallel movements=x,y,z and rotational movements=θx, θy, θz) from line data to observe and analyze surrounding chemical-environments. Recently, smartphone movies, what were photographed by peoples happened to be there, had worked effectively to analyze what kinds of phenomenon had happened around there. But when a gas tank suddenly blew up, we did not recognize from visible-light RGB-color cameras what kinds of chemical gas components were polluting surrounding atmospheres. Conventionally Fourier spectroscopy had been well known as chemical components analysis in laboratory usages. But volatile gases should be analyzed promptly at accident sites. And because the humidity absorption in near and middle infrared lights has very high sensitivity, we will be able to detect humidity in the sky from wide field spectroscopic image. And also recently, 6-DOF sensors are easily utilized for estimation of position and attitude for UAV (Unmanned Air Vehicle) or smartphone. But for observing long-distance views, accuracies of angle measurements were not sufficient to merge line data because of leverage theory. Thus, by searching corresponding pixels between line spectroscopic images, we are trying to estimate 6-DOF in high accuracy.

  13. Understanding the shrinkage of optical absorption edges of nanostructured Cd-Zn sulphide films for photothermal applications

    NASA Astrophysics Data System (ADS)

    Hossain, Md. Sohrab; Kabir, Humayun; Rahman, M. Mahbubur; Hasan, Kamrul; Bashar, Muhammad Shahriar; Rahman, Mashudur; Gafur, Md. Abdul; Islam, Shariful; Amri, Amun; Jiang, Zhong-Tao; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.

    2017-01-01

    In this article Cd-Zn sulphide thin films deposited onto soda lime glass substrates via chemical bath deposition (CBD) technique were investigated for photovoltaic applications. The synthesized films were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), and ultraviolet visible (UV-vis) spectroscopic methodologies. A higher degree of crystallinity of the films was attained with the increase of film thicknesses. SEM micrographs exhibited a partial crystalline structure with a particulate appearance surrounded by the amorphous grain boundaries. The optical absorbance and absorption coefficient of the films were also enhanced significantly with the increase in film thicknesses. Optical band-gap analysis indicated a monotonic decrease in direct and indirect band-gaps with the increase of thicknesses of the films. The presence of direct and indirect transitional energies due to the exponential falling edges of the absorption curves may either be due to the lack of long-range order or to the existence of defects in the films. The declination of the optical absorption edges was also confirmed via Urbach energy and steepness parameters studies.

  14. Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes

    PubMed Central

    2015-01-01

    We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process. PMID:26120588

  15. Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes.

    PubMed

    Friese, Daniel H; Bast, Radovan; Ruud, Kenneth

    2015-05-20

    We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process.

  16. 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.

  17. Multi-wavelength differential absorption measurements of chemical species

    NASA Astrophysics Data System (ADS)

    Brown, David M.

    algorithms to select filters for use with a MWIR (midwave infrared) imager for detection of plumes of methane, propane, gasoline vapor, and diesel vapor. These simulations were prepared for system designs operating on a down-looking airborne platform. A data analysis algorithm for use with a hydrocarbon imaging system extracts regions of interest from the field-of-view for further analysis. An error analysis is presented for a scanning DAS (Differential Absorption Spectroscopy) lidar system operating from an airborne platform that uses signals scattered from topographical targets. The analysis is built into a simulation program for testing real-time data processing approaches, and to gauge the effects on measurements of path column concentration due to ground reflectivity variations. An example simulation provides a description of the data expected for methane. Several accomplishments of this research include: (1) A new lidar technique for detection and measurement of concentrations of atmospheric species is demonstrated that uses a low-power supercontinuum source. (2) A new multi-wavelength algorithm, which demonstrates excellent performance, is applied to processing spectroscopic data collected by a longpath supercontinuum laser absorption instrument. (3) A simulation program for topographical scattering of a scanning DAS system is developed, and it is validated with aircraft data from the ITT Industries ANGEL (Airborne Natural Gas Emission Lidar) 3-lambda lidar system. (4) An error analysis procedure for DAS is developed, and is applied to measurements and simulations for an airborne platform. (5) A method for filter selection is developed and tested for use with an infrared imager that optimizes the detection for various hydrocarbons that absorb in the midwave infrared. (6) The development of a Fourier analysis algorithm is described that allows a user to rapidly separate hydrocarbon plumes from the background features in the field of view of an imaging system.

  18. Spectroscopic properties of vitamin E models in solution

    NASA Astrophysics Data System (ADS)

    Oliveira, L. B. A.; Colherinhas, G.; Fonseca, T. L.; Castro, M. A.

    2015-05-01

    We investigate the first absorption band and the 13C and 17O magnetic shieldings of vitamin E models in chloroform and in water using the S-MC/QM methodology in combination with the TD-DFT and GIAO approaches. The results show that the solvent effects on these spectroscopic properties are small but a proper description of the solvent shift for 17O magnetic shielding of the hydroxyl group in water requires the use of explicit solute-solvent hydrogen bonds. In addition, the effect of the replacement of hydrogen atoms by methyl groups in the vitamin E models only affects magnetic shieldings.

  19. High resolution absorption cross sections for the A2Pi-X2Pi system of ClO

    NASA Technical Reports Server (NTRS)

    Wine, P. H.; Ravishankara, A. R.; Philen, D. L.; Davis, D. D.; Watson, R. T.

    1977-01-01

    High-resolution ultraviolet absorption cross-sections for the ClO molecule are obtained, with the aim of facilitating studies of ozone depletion resulting from the injection of chlorofluorocarbons into the atmosphere. The spectroscopic analysis, which involves a frequency-doubled tunable dye laser with a bandwidth of 0.015 A, is described. Studies of the rotational lines of the ClO A 2Pi 3/2-X2Pi 3/2 9-10 band were conducted. Peak cross-sections for the P and R lines of the 9-0 band are found to be 10.0, 9.6, 8.6, 10.6, 10.3, and 9.2 times ten to the negative seventeenth power cm squared, with estimated accuracy of plus or minus 25%. Problems in distinguishing between Cl-35 and Cl-37 absorption are also considered.

  20. A quantum cascade laser-based Mach-Zehnder interferometer for chemical sensing employing molecular absorption and dispersion

    NASA Astrophysics Data System (ADS)

    Hayden, Jakob; Hugger, Stefan; Fuchs, Frank; Lendl, Bernhard

    2018-02-01

    We employ a novel spectroscopic setup based on an external cavity quantum cascade laser and a Mach-Zehnder interferometer to simultaneously record spectra of absorption and dispersion of liquid samples in the mid-infrared. We describe the theory underlying the interferometric measurement and discuss its implications for the experiment. The capability of simultaneously recording a refractive index and absorption spectrum is demonstrated for a sample of acetone in cyclohexane. The recording of absorption spectra is experimentally investigated in more detail to illustrate the method's capabilities as compared to direct absorption spectroscopy. We find that absorption signals are recorded with strongly suppressed background, but with smaller absolute sensitivity. A possibility of optimizing the setup's performance by unbalancing the interferometer is presented.

  1. Analysis of Atmospheric Trace Constituents from High Resolution Infrared Balloon-Borne and Ground-Based Solar Absorption Spectra

    NASA Technical Reports Server (NTRS)

    Goldman, A.; Murcray, F. J.; Rinsland, C. P.; Blatherwick, R. D.; Murcray, F. H.; Murcray, D. G.

    1991-01-01

    Recent results and ongoing studies of high resolution solar absorption spectra will be presented. The analysis of these spectra is aimed at the identification and quantification of trace constituents important in atmospheric chemistry of the stratosphere and upper troposphere. Analysis of balloon-borne and ground-based spectra obtained at 0.0025/ cm covering the 700-2200/ cm interval will be presented. Results from ground-based 0.02/ cm solar spectra, from several locations such as Denver, South Pole, M. Loa, and New Zealand will also be shown. The 0.0025/ cm spectra show many new spectroscopic features. The analysis of these spectra, along with corresponding laboratory spectra, improves the spectral line parameters, and thus the accuracy of trace constituents quantification. The combination of the recent balloon flights, with earlier flights data since 1978 at 0.02/ cm resolution, provides trends analysis of several stratospheric trace species. Results for COF2, F22, SF6, and other species will be presented. Analysis of several ground-based solar spectra provides trends for HCl, HF and other species. The retrieval methods used for total column density and altitude distribution for both ground-based and balloon-borne spectra will be presented. These are extended for the analysis of the ground-based spectra to be obtained by the high resolution interferometers of the Network for Detection of Stratospheric Change (NDSC). Progress or the University of Denver studies for the NDSC will be presented. This will include intercomparison of solar spectra and trace gases retrievals obtained from simultaneous scans by the high resolution (0.0025/ cm) interferometers of BRUKER and BOMEM.

  2. 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.

  3. Real-time spectroscopic sensing using a widely tunable external cavity-QCL with MOEMS diffraction grating

    NASA Astrophysics Data System (ADS)

    Ostendorf, Ralf; Butschek, Lorenz; Merten, André; Grahmann, Jan; Jarvis, Jan; Hugger, Stefan; Fuchs, Frank; Wagner, Joachim

    2016-02-01

    We present spectroscopic measurements performed with an EC-QCL combining a broadly tunable quantum cascade laser chip with a tuning range of more than 300 cm-1 and a resonantly driven MOEMS scanner with an integrated diffraction grating for wavelength selection in Littrow configuration. The grating geometry was optimized to provide high diffraction efficiency over the wide tuning range of the QCL, thus assuring high power density and high spectral resolution in the MIR range. The MOEMS scanner has a resonance frequency of 1 kHz, hence allowing for two full wavelength scans, one up and the other downwards, within 1 ms. The capability for real-time spectroscopic sensing based on MOEMS EC-QCLs is demonstrated by transmission measurements performed on polystyrene reference absorber sheets as well as on gaseous samples of carbon monoxide. For the latter one, a large portion of the characteristic CO absorption band containing several absorption lines in the range of 2070 cm-1 to 2280 cm-1 can be monitored in real-time.

  4. 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.

  5. A novel method of carbon dioxide clumped isotope analysis with tunable infra-red laser direct absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Prokhorov, Ivan; Kluge, Tobias; Janssen, Christof

    2016-04-01

    Precise clumped isotopes analysis of carbon dioxide opens up new horizons of atmospheric and biogeochemical research. Recent advances in laser and spectroscopic techniques provides us necessary instrumentation to access extremely low sub-permill variations of multiply-substituted isotopologues. We present an advanced analysis method of carbon dioxide clumped isotopes using direct absorption spectroscopy. Our assessments predict the ultimate precision of the new method on the sub-permill level comparable to state of the art mass spectrometry. Among the most auspicious intrinsic properties of this method we highlight genuine Δ16O13C18O and Δ16O13C18O measurements without isobaric interference, measurement cycle duration of several minutes versus hours for mass spectrometric analysis, reduced sample size of ˜ 10 μmol and high flexibility, allowing us to perform in-situ measurements. The pilot version of the instrument is being developed in an international collaboration framework between Heidelberg University, Germany and Pierre and Marie Curie University, Paris, France. It employs two continuous interband quantum cascade lasers tuned at 4.439 μm and 4.329 μm to measure doubly ( 16O13C18O, 16O13C17O) and singly ( 16O12C16O, 16O13C16O, 16O12C17O, 16O12C18O) substituted isotopologues, respectively. Two identical Herriot cells are filled with dry pure CO2 sample and reference gas at working pressure of 1 - 10 mbar. Cells provide optical path lengths of ˜ 17 m for the laser tuned at doubly substituted isotopologues lines and use a single pass for the laser tuned at the stronger lines of singly substituted isotopologues. Light outside of the gas cells is coupled into optical fiber to avoid absorption by ambient air CO2. Simulations predict sub-permill precision at working pressure of 1 mbar and room temperature stabilised at the ±10 mK level. Our prime target is to apply the proposed method for continuous in-situ analysis of CO2. We are foreseeing potential

  6. Ultraviolet Spectroscopic Monitoring of a Tidal Disruption Eventd

    NASA Astrophysics Data System (ADS)

    Kochanek, Chris

    2017-08-01

    Tidal disruption events (TDE), where supermassive black holes destroy stars toproduce accretion flares, are of great current observational andtheoretical interest. Here we propose a seven epoch STIS UV spectroscopic movie'' of a UV bright TDE spread over the first 90 days after a rapid TOO trigger. The roughly 15 day cadence is comparable to the expected and observed time scales for kinematic changes in theoptical and UV emission and absorption lines. We will measurethe evolution of UV absorption and emission lines from elements(e.g., C, N, Si) and ionization states/potentials not seen in optical spectra of TDEs, which should help to illuminate theirdynamical evolution. In some cases, the debris from the stellar cores should have significantly enhanced [N/C] abundances due to the CNO cycle, so UV spectra can provide a means of differentiating debris fromthe core and the envelope of the disrupted star. Optically-selectedTDEs are energetically dominated by their UV emission, making itthe wavelength range most needed to understand these fascinatingtransients.

  7. A combined application of tunable diode laser absorption spectroscopy and isothermal micro-calorimetry for calorespirometric analysis.

    PubMed

    Brueckner, David; Solokhina, Anna; Krähenbühl, Stephan; Braissant, Olivier

    2017-08-01

    Calorespirometry is the simultaneous analysis of the rate of heat emission (R q ), O 2 consumption (R O2 ) and CO 2 production (R CO2 ) by living systems such as tissues or organism cultures. The analysis provides useful knowledge about thermodynamic parameters relevant for e.g. biotechnology where parameter based yield maximization (fermentation) is relevant. The determination of metabolism related heat emission is easy and normally done by a calorimeter. However, measuring the amount of consumed O 2 and produced CO 2 can be more challenging, as additional preparation or instrumentation might be needed. Therefore, tunable diode laser absorption spectroscopy (TDLAS) was investigated as an alternative approach for respirometric analysis in order to facilitate the data collection procedure. The method determines by a spectroscopic laser non-invasively CO 2 and O 2 gas concentration changes in the respective vial headspaces. The gathered growth data from Pseudomonas aeruginosa cultured in two different scarce media was used to compute respiratory quotient (RQ) and calorespirometric ratios (CR CO2 [R q /R CO2 ], CR O2 [R q /R O2 ]). A comparison of the computed (experimental) values (for RQ, CR CO2 and CR O2 ) with values reported in the literature confirmed the appropriateness of TDLAS in calorespirometric studies. Thus, it could be demonstrated that TDLAS is a well-performing and convenient way to evaluate non-invasively respiratory rates during calorespirometric studies. Therefore, the technique is definitively worth to be investigated further for its potential use in research and in diverse productive environments. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Photometric and Spectroscopic Analysis of CP Stars Under Indo-Russian Collaboration

    NASA Astrophysics Data System (ADS)

    Joshi, S.; Semenko, E.; Moiseeva, A.; Joshi, G. C.; Joshi, Y. C.; Sachkov, M.

    2015-04-01

    The Indo-Russian collaboration is a joint venture between the astronomers of India (ARIES) and Russia (SAO and INASAN) to develop scientific and technical interactions by making use of observational facilities. Here we present the results obtained after the “Magnetic Conference” that was held in the Special Astrophysical Observatory, Russia in 2010. The analysis of time-series photometric CCD observations of HD 98851 shows a pulsation period of 1fh55, which is consistent with the period reported previously. We have also found a signature of short-term periodic variability in HD 207561. The analysis of high-resolution spectroscopic and spectropolarimetric observations of the sample stars revealed characteristics similar to Am stars, hence the excitation of the low-overtone pulsations are expected in these stars.

  9. Absorption and emission spectroscopic characterization of photo-dynamics of photoactivated adenylyl cyclase mutant bPAC-Y7F of Beggiatoa sp.

    PubMed

    Penzkofer, Alfons; Stierl, Manuela; Mathes, Tilo; Hegemann, Peter

    2014-11-01

    The photoactivated cyclase bPAC of the microbial mats bacterium Beggiatoa sp. consists of a BLUF domain and an adenylyl cyclase domain. It has strong activity of photo-induced cyclic adenylyl monophosphate (cAMP) formation and is therefore an important optogenetic tool in neuroscience applications. The SUMO-bPAC-Y7F mutant where Tyr-7 is replaced by Phe-7 in the BLUF domain has lost the typical BLUF domain photo-cycle dynamics. Instead, the investigated SUMO-bPAC-Y7F mutant consisted of three protein conformations with different triplet based photo-dynamics: (i) reversible flavin quinone (Fl) cofactor reduction to flavin semiquinone (FlH), (ii) reversible violet/near ultraviolet absorbing flavin photoproduct (FlA) formation, and (iii) irreversible red absorbing flavin photoproduct (FlC) formation. Absorption and emission spectroscopic measurements on SUMO-bPAC-Y7F were carried out before, during and after light exposure. Flavin photo-dynamics schemes are developed for the SUMO-bPAC-Y7F fractions performing photo-induced FlH, FlA, and FlC formation. Quantitative parameters of the flavin cofactor excitation, relaxation and recovery dynamics in SUMO-bPAC-Y7F are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. 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.

  11. Spectroscopic Characterization of GEO Satellites with Gunma LOW Resolution Spectrograph

    NASA Astrophysics Data System (ADS)

    Endo, T.; Ono, H.; Hosokawa, M.; Ando, T.; Takanezawa, T.; Hashimoto, O.

    The spectroscopic observation is potentially a powerful tool for understanding the Geostationary Earth Orbit (GEO) objects. We present here the results of an investigation of energy spectra of GEO satellites obtained from a groundbased optical telescope. The spectroscopic observations were made from April to June 2016 with the Gunma LOW resolution Spectrograph and imager (GLOWS) at the Gunma Astronomical Observatory (GAO) in JAPAN. The observation targets consist of eleven different satellites: two weather satellites, four communications satellites, and five broadcasting satellites. All the spectra of those GEO satellites are inferred to be solar-like. A number of well-known absorption features such as H-alpha, H-beta, Na-D,water vapor and oxygen molecules are clearly seen in thewavelength range of 4,000 - 8,000 Å. For comparison, we calculated the intensity ratio of the spectra of GEO satellites to that of the Moon which is the natural satellite of the earth. As a result, the following characteristics were obtained. 1) Some variations are seen in the strength of absorption features of water vapor and oxygen originated by the telluric atmosphere, but any other characteristic absorption features were not found. 2) For all observed satellites, the intensity ratio of the spectrum of GEO satellites decrease as a function of wavelength or to be flat. It means that the spectral reflectance of satellite materials is bluer than that of the Moon. 3) A characteristic dip at around 4,800 Å is found in all observed spectra of a weather satellite. Based on these observations, it is indicated that the characteristics of the spectrum are mainly derived from the solar panels because the apparent area of the solar cell is probably larger than that of the satellite body.

  12. 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.

  13. Acousto-Optic Tunable Filter Spectroscopic Instrumentation for Quantitative Near-Ir Analysis of Organic Materials.

    NASA Astrophysics Data System (ADS)

    Eilert, Arnold James

    1995-01-01

    The utility of near-IR spectroscopy for routine quantitative analyses of a wide variety of compositional, chemical, or physical parameters of organic materials is well understood. It can be used for relatively fast and inexpensive non-destructive bulk material analysis before, during, and after processing. It has been demonstrated as being a particularly useful technique for numerous analytical applications in cereal (food and feed) science and industry. Further fulfillment of the potential of near-IR spectroscopic analysis, both in the process and laboratory environment, is reliant upon the development of instrumentation that is capable of meeting the challenges of increasingly difficult applications. One approach to the development of near-IR spectroscopic instrumentation that holds a great deal of promise is acousto-optic tunable filter (AOTF) technology. A combination of attributes offered by AOTF spectrometry, including speed, optical throughput, wavelength reproducibility, ruggedness (no -moving-parts operation) and flexibility, make it particularly desirable for numerous applications. A series of prototype (research model) acousto -optic tunable filter instruments were developed and tested in order to investigate the feasibility of the technology for quantitative near-IR spectrometry. Development included design, component procurement, assembly and/or configuration of the optical and electronic subsystems of which each functional spectrometer arrangement was comprised, as well as computer interfacing and acquisition/control software development. Investigation of this technology involved an evolution of several operational spectrometer systems, each of which offered improvements over its predecessor. Appropriate testing was conducted at various stages of development. Demonstrations of the potential applicability of our AOTF spectrometer to quantitative process monitoring or laboratory analysis of numerous organic substances, including food materials, were

  14. The GEISA Spectroscopic Database as a Tool for Hyperspectral Earth' Tropospheric Remote Sensing Applications

    NASA Astrophysics Data System (ADS)

    Jacquinet-Husson, Nicole; Crépeau, Laurent; Capelle, Virginie; Scott, Noëlle; Armante, Raymond; Chédin, Alain

    2010-05-01

    Remote sensing of the terrestrial atmosphere has advanced significantly in recent years, and this has placed greater demands on the compilations in terms of accuracy, additional species, and spectral coverage. The successful performances of the new generation of hyperspectral Earth' atmospheric sounders like AIRS (Atmospheric Infrared Sounder -http://www-airs.jpl.nasa.gov/), in the USA, and IASI (Infrared Atmospheric Sounding Interferometer -http://earth-sciences.cnes.fr/IASI/) in Europe, which have a better vertical resolution and accuracy, compared to the previous satellite infrared vertical sounders, depend ultimately on the accuracy to which the spectroscopic parameters of the optically active gases are known, since they constitute an essential input to the forward radiative transfer models that are used to interpret their observations. In this context, the GEISA (1) (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) computer-accessible database, initiated in 1976, is continuously developed and maintained at LMD (Laboratoire de Météorologie Dynamique, France). The updated 2009 edition of GEISA (GEISA-09)is a system comprising three independent sub-databases devoted respectively to: line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, the contents of which will be summarized, 50 molecules are involved in the line transition parameters sub-database, including 111 isotopes, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031 cm-1. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI through the GEISA/IASI database derived from GEISA (2). Since the Metop (http://www.eumetsat.int) launch (October 19th 2006), GEISA/IASI is the reference spectroscopic database for the validation of the level-1 IASI data

  15. [Infrared spectroscopic study on the component and vigor analysis of Cistanche deserticola seeds].

    PubMed

    Xu, Rong; Sun, Su-Qin; Chen, Jun; Chen, Shi-Lin; Zhou, Feng

    2009-01-01

    Comparative study of the different parts of cistanche deserticola seeds and their changes after different processing were examined by Fourier transform infrared spectroscopy spectra (FTIR). The results of the analysis showed that components in the cistanche deserticola seeds were abundant, which contained characteristic absorption peaks of protein, fat and carbohydrate. As well, pectin and aromatic compound can be also found in the seeds. However, the components were different in different parts of cistanche deserticola seeds. The characteristic absorption peak intensities of fat at 2,926, 1,746, 1,161 and 721 cm(-1) were the strongest in the seed kernels. However, the seed coats mainly consisted of carbohydrate and pectin, which were showed at 1,054 cm(-1). The contents of protein and carbohydrate were decreased distinctly in the moldy and dead seeds after processing. The characteristic absorption peak intensity ratio of protein to fat (I1,630/I1,745 ) was all higher than 1.05 in the live seeds. The characteristic absorption peak intensity ratio of amido link I of protein to fat (11,653/I1,745) in the dead seed kernels of the cistanche deserticola was decreased from 0.31 to 0. 23, which was 25.8% less than that in vital seed kernels. The results suggest that FTIR not only can be used in fast comprehensive analysis of seed components, but also can be used in the seed vigor analysis, seed longevity determination and seed quality evaluation.

  16. Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

    NASA Astrophysics Data System (ADS)

    Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

    2018-05-01

    In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

  17. Backscatter absorption gas imaging systems and light sources therefore

    DOEpatents

    Kulp, Thomas Jan [Livermore, CA; Kliner, Dahv A. V. [San Ramon, CA; Sommers, Ricky [Oakley, CA; Goers, Uta-Barbara [Campbell, NY; Armstrong, Karla M [Livermore, CA

    2006-12-19

    The location of gases that are not visible to the unaided human eye can be determined using tuned light sources that spectroscopically probe the gases and cameras that can provide images corresponding to the absorption of the gases. The present invention is a light source for a backscatter absorption gas imaging (BAGI) system, and a light source incorporating the light source, that can be used to remotely detect and produce images of "invisible" gases. The inventive light source has a light producing element, an optical amplifier, and an optical parametric oscillator to generate wavelength tunable light in the IR. By using a multi-mode light source and an amplifier that operates using 915 nm pump sources, the power consumption of the light source is reduced to a level that can be operated by batteries for long periods of time. In addition, the light source is tunable over the absorption bands of many hydrocarbons, making it useful for detecting hazardous gases.

  18. Sensitivity analysis of a sound absorption model with correlated inputs

    NASA Astrophysics Data System (ADS)

    Chai, W.; Christen, J.-L.; Zine, A.-M.; Ichchou, M.

    2017-04-01

    Sound absorption in porous media is a complex phenomenon, which is usually addressed with homogenized models, depending on macroscopic parameters. Since these parameters emerge from the structure at microscopic scale, they may be correlated. This paper deals with sensitivity analysis methods of a sound absorption model with correlated inputs. Specifically, the Johnson-Champoux-Allard model (JCA) is chosen as the objective model with correlation effects generated by a secondary micro-macro semi-empirical model. To deal with this case, a relatively new sensitivity analysis method Fourier Amplitude Sensitivity Test with Correlation design (FASTC), based on Iman's transform, is taken into application. This method requires a priori information such as variables' marginal distribution functions and their correlation matrix. The results are compared to the Correlation Ratio Method (CRM) for reference and validation. The distribution of the macroscopic variables arising from the microstructure, as well as their correlation matrix are studied. Finally the results of tests shows that the correlation has a very important impact on the results of sensitivity analysis. Assessment of correlation strength among input variables on the sensitivity analysis is also achieved.

  19. Spectroscopic study of intermolecular complexes between FAD and some β-carboline derivatives

    NASA Astrophysics Data System (ADS)

    Codoñer, Armando; Monzó, Isidro S.; Tomás, Francisco; Valero, Rosa

    The formation of molecular complexes between flavine adenine dinucleotide (FAD) and some β-carboline derivatives [antidepressant drugs that have a pronounced inhibition of monoamine oxidase (MAO)] has been studied by using electronic absorption and fluorescence spectroscopic methods. Thermodynamic parameters have been determined from the values of association constants for the molecular complexes at various temperatures. The influence of substituents in the β-carboline molecule on the stability of the complexes formed was also investigated.

  20. CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption

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

    Heo, Jaeseok; Yu, Liping; Altschul, Emmeline

    To realize the fundamental limits of photovoltaic device efficiency, solar absorbers must exhibit strong absorption and abrupt absorption onsets. Ideally, onsets to maximum absorption (a > 105 cm-1) occur over a few tenths of an electronvolt. First-principles calculations predict CuTaS3 represents a potentially new class of materials with such absorption characteristics. Narrow metallic d bands in both the initial and final states present high joint densities of states and, therefore, strong absorption. Specifically, a mixture of metal d (Cu1+, d10) and S p characterizes states near the valence band maximum, and metal d (Ta5+, d0) dominates near the conduction bandmore » minimum. Optical absorption measurements on thin films confirm the abrupt onset to strong absorption a > 105 cm-1 at Eg + 0.4 eV (Eg = 1.0 eV). Theoretical CuTaS3 solar cell efficiency is predicted to be 28% for a 300 nm film based on the metric of spectroscopic limited maximum efficiency, which exceeds that of CuInSe2. This sulfide may offer new opportunities to discover and develop a new class of mixed d-element solar absorbers.« less

  1. Spectroscopic Characterization of Streptavidin Functionalized Quantum dots1

    PubMed Central

    Wu, Yang; Lopez, Gabriel P.; Sklar, Larry A.; Buranda, Tione

    2007-01-01

    The spectroscopic properties of quantum dots can be strongly influenced by the conditions of their synthesis. In this work we have characterized several spectroscopic properties of commercial, streptavidin functionalized quantum dots (QD525, lot#1005-0045 and QD585, Lot#0905-0031 from Invitrogen). This is the first step in the development of calibration beads, to be used in a generalizable quantification scheme of multiple fluorescent tags in flow cytometry or microscopy applications. We used light absorption, photoexcitation, and emission spectra, together with excited-state lifetime measurements to characterize their spectroscopic behavior, concentrating on the 400-500nm wavelength ranges that are important in biological applications. Our data show an anomalous dependence of emission spectrum, lifetimes, and quantum yield (QY) on excitation wavelength that is particularly pronounced in the QD525. For QD525, QY values ranged from 0.2 at 480nm excitation up to 0.4 at 450nm and down again to 0.15 at 350nm. For QD585, QY values were constant at 0.2 between 500nm and 400nm, but dropped to 0.1 at 350nm. We attribute the wavelength dependences to heterogeneity in size and surface defects in the QD525, consistent with characteristics previously described in the chemistry literature. The results are discussed in the context of bridging the gap between what is currently known in the physical chemistry literature of quantum dots, and the quantitative needs of assay development in biological applications. PMID:17368555

  2. Spectroscopic studies of anthracyclines: Structural characterization and in vitro tracking

    NASA Astrophysics Data System (ADS)

    Szafraniec, Ewelina; Majzner, Katarzyna; Farhane, Zeineb; Byrne, Hugh J.; Lukawska, Malgorzata; Oszczapowicz, Irena; Chlopicki, Stefan; Baranska, Malgorzata

    2016-12-01

    A broad spectroscopic characterization, using ultraviolet-visible (UV-vis) and Fourier transform infrared absorption as well as Raman scattering, of two commonly used anthracyclines antibiotics (DOX) daunorubicin (DNR), their epimers (EDOX, EDNR) and ten selected analogs is presented. The paper serves as a comprehensive spectral library of UV-vis, IR and Raman spectra of anthracyclines in the solid state and in solution. The particular advantage of Raman spectroscopy for the measurement and analysis of individual antibiotics is demonstrated. Raman spectroscopy can be used to monitor the in vitro uptake and distribution of the drug in cells, using both 488 nm and 785 nm as source wavelengths, with submicrometer spatial resolution, although the cellular accumulation of the drug is different in each case. The high information content of Raman spectra allows studies of the drug-cell interactions, and so the method seems very suitable for monitoring drug uptake and mechanisms of interaction with cellular compartments at the subcellular level.

  3. Analysis of Forensic Casework Utilizing Infrared Spectroscopic Imaging †

    PubMed Central

    Lanzarotta, Adam

    2016-01-01

    A search of the current scientific literature yields a limited number of studies that describe the use of Fourier transform infrared (FT-IR) spectroscopic imaging for the analysis of forensic casework, which is likely due to the fact that these instruments are fairly new commodities to the field of analytical chemistry and are therefore not yet commonplace in forensic laboratories. This report describes recent forensic case studies that have used the technique for determining the composition of a wide variety of multi-component sample types, including animal tissue sections for toxic inclusions, drugs/dietary supplements, an antibiotic with an active pharmaceutical ingredient (API) present as several different salt forms, an adulterated bulk API, unknown trace powders for illicit drugs and an ophthalmic solution suspected of being adulterated with bleach. PMID:26927101

  4. A photometrically and spectroscopically confirmed population of passive spiral galaxies

    NASA Astrophysics Data System (ADS)

    Fraser-McKelvie, Amelia; Brown, Michael J. I.; Pimbblet, Kevin A.; Dolley, Tim; Crossett, Jacob P.; Bonne, Nicolas J.

    2016-10-01

    We have identified a population of passive spiral galaxies from photometry and integral field spectroscopy. We selected z < 0.035 spiral galaxies that have WISE colours consistent with little mid-infrared emission from warm dust. Matched aperture photometry of 51 spiral galaxies in ultraviolet, optical and mid-infrared show these galaxies have colours consistent with passive galaxies. Six galaxies form a spectroscopic pilot study and were observed using the Wide-Field Spectrograph to check for signs of nebular emission from star formation. We see no evidence of substantial nebular emission found in previous red spiral samples. These six galaxies possess absorption-line spectra with 4000 Å breaks consistent with an average luminosity-weighted age of 2.3 Gyr. Our photometric and integral field spectroscopic observations confirm the existence of a population of local passive spiral galaxies, implying that transformation into early-type morphologies is not required for the quenching of star formation.

  5. Analysis of Urinary Calculi Using Infrared Spectroscopic Imaging

    NASA Astrophysics Data System (ADS)

    Sablinskas, Valdas; Lesciute, Daiva; Hendrixson, Vaiva

    2009-06-01

    Kidney stone disease is a cosmopolitan disease, occurring in both industrialized and developing countries and mainly affecting adults aged 2060 years. The formation of kidney stones is a process that includes many factors. Its primary and contributing pathogenic factors are genetic, nutritional and environmental, but also include personal habits. Information about the chemical structure of kidney stones is of great importance to the treatment of the kidney diseases. The usefulness of such information was first recognized in early 1950s. Analysis of urinary stones by various chemical methods, polarization microscopy, x-ray diffraction, porosity determination, solid phase NMR, and thermo analytical procedures have been widely used. Unfortunately, no one method is sufficient to provide all the clinically useful information about the structure and composition of the stones. Infrared spectroscopy can be considered a relatively new method of kidney stone analysis. It allows to identify any organic or inorganic molecules the constituents of kidney stones. So far this method had never been used to collect information about kidney stone component patterns in Lithuania. Since no epidemiological studies have been performed in this field, the medical treatment of kidney stone disease is empirical and often ineffective in hospitals around the country. The aim of this paper is to present some results of analysis of kidney stones extracted from local patients using FTIR spectroscopical microscopy.

  6. Measuring water contents in animal organ tissues using terahertz spectroscopic imaging.

    PubMed

    Lee, Kyumin; Jeoung, Kiyong; Kim, Sang Hoon; Ji, Young-Bin; Son, Hyeyoung; Choi, Yuna; Huh, Young-Min; Suh, Jin-Suck; Oh, Seung Jae

    2018-04-01

    We investigated the water contents in several organ tissues such as the liver, spleen, kidney, and brain tissue of rats using the terahertz spectroscopic imaging technique. The water contents of the tissues were determined by using a simple equation containing the absorption coefficients of fresh and lyophilized tissues and water. We compared the measured water contents with the difference in mass of tissues before and after lyophilization. All results showed a good match except for the kidney, which has several Bowman's capsules.

  7. Line-by-line spectroscopic parameters of HFC-32 ro-vibrational transitions within the atmospheric window around 8.2 μm

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Ceselin, Giorgia; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi

    2018-06-01

    Difluoromethane (CH2F2,HFC-32) presents strong ro-vibrational bands within the 8-12 μm atmospheric window and hence it represents a greenhouse gas able of contributing to global warming. Numerous spectroscopic studies have been devoted to this molecule, however, much information on line-by-line parameters, like line intensities and broadening parameters, is still lacking. In this work, line-by-line spectroscopic parameters are retrieved for several CH2F2 ro-vibrational transitions belonging to the ν7 band located around 8.5 μm. Self-broadening as well N2- and O2- broadening experiments are carried out at room temperature by using a tunable diode laser (TDL) spectrometer. The line shape analysis of CH2F2 self-broadened spectra leads to the determination of resonant frequencies, integrated absorption coefficients and self-broadening parameters, while CH2F2-N2 and CH2F2-O2 broadening coefficients are obtained from foreign-broadening measurements. In addition, the broadening parameters of CH2F2 in air are derived from the N2- and O2- broadening coefficients. The results of the present work provide fundamental information to measure the concentration profiles of this molecule in the atmosphere through remote sensing spectroscopic techniques.

  8. Mid-infrared gas absorption sensor based on a broadband external cavity quantum cascade laser

    NASA Astrophysics Data System (ADS)

    Sun, Juan; Deng, Hao; Liu, Ningwu; Wang, Hongliang; Yu, Benli; Li, Jingsong

    2016-12-01

    We developed a laser absorption sensor based on a pulsed, broadband tunable external cavity quantum cascade laser (ECQCL) centered at 1285 cm-1. Unlike traditional infrared spectroscopy system, a quartz crystal tuning fork (QCTF) as a light detector was used for laser signal detection. Fast Fourier transform was applied to extract vibration intensity information of QCTF. The sensor system is successfully tested on nitrous oxide (N2O) spectroscopy measurements and compared with a standard infrared detector. The wide wavelength tunability of ECQCL will allow us to access the fundamental vibrational bands of many chemical agents, which are well-suited for trace explosive, chemical warfare agent, and toxic industrial chemical detection and spectroscopic analysis.

  9. Mid-infrared gas absorption sensor based on a broadband external cavity quantum cascade laser.

    PubMed

    Sun, Juan; Deng, Hao; Liu, Ningwu; Wang, Hongliang; Yu, Benli; Li, Jingsong

    2016-12-01

    We developed a laser absorption sensor based on a pulsed, broadband tunable external cavity quantum cascade laser (ECQCL) centered at 1285 cm -1 . Unlike traditional infrared spectroscopy system, a quartz crystal tuning fork (QCTF) as a light detector was used for laser signal detection. Fast Fourier transform was applied to extract vibration intensity information of QCTF. The sensor system is successfully tested on nitrous oxide (N 2 O) spectroscopy measurements and compared with a standard infrared detector. The wide wavelength tunability of ECQCL will allow us to access the fundamental vibrational bands of many chemical agents, which are well-suited for trace explosive, chemical warfare agent, and toxic industrial chemical detection and spectroscopic analysis.

  10. Integrated photonics for infrared spectroscopic sensing

    NASA Astrophysics Data System (ADS)

    Lin, Hongtao; Kita, Derek; Han, Zhaohong; Su, Peter; Agarwal, Anu; Yadav, Anupama; Richardson, Kathleen; Gu, Tian; Hu, Juejun

    2017-05-01

    Infrared (IR) spectroscopy is widely recognized as a gold standard technique for chemical analysis. Traditional IR spectroscopy relies on fragile bench-top instruments located in dedicated laboratory settings, and is thus not suitable for emerging field-deployed applications such as in-line industrial process control, environmental monitoring, and point-ofcare diagnosis. Recent strides in photonic integration technologies provide a promising route towards enabling miniaturized, rugged platforms for IR spectroscopic analysis. Chalcogenide glasses, the amorphous compounds containing S, Se or Te, have stand out as a promising material for infrared photonic integration given their broadband infrared transparency and compatibility with silicon photonic integration. In this paper, we discuss our recent work exploring integrated chalcogenide glass based photonic devices for IR spectroscopic chemical analysis, including on-chip cavityenhanced chemical sensing and monolithic integration of mid-IR waveguides with photodetectors.

  11. Spectroscopic characterization of low dose rate brachytherapy sources

    NASA Astrophysics Data System (ADS)

    Beach, Stephen M.

    The low dose rate (LDR) brachytherapy seeds employed in permanent radioactive-source implant treatments usually use one of two radionuclides, 125I or 103Pd. The theoretically expected source spectroscopic output from these sources can be obtained via Monte Carlo calculation based upon seed dimensions and materials as well as the bare-source photon emissions for that specific radionuclide. However the discrepancies resulting from inconsistent manufacturing of sources in comparison to each other within model groups and simplified Monte Carlo calculational geometries ultimately result in undesirably large uncertainties in the Monte Carlo calculated values. This dissertation describes experimentally attained spectroscopic outputs of the clinically used brachytherapy sources in air and in liquid water. Such knowledge can then be applied to characterize these sources by a more fundamental and metro logically-pure classification, that of energy-based dosimetry. The spectroscopic results contained within this dissertation can be utilized in the verification and benchmarking of Monte Carlo calculational models of these brachytherapy sources. This body of work was undertaken to establish a usable spectroscopy system and analysis methods for the meaningful study of LDR brachytherapy seeds. The development of a correction algorithm and the analysis of the resultant spectroscopic measurements are presented. The characterization of the spectrometer and the subsequent deconvolution of the measured spectrum to obtain the true spectrum free of any perturbations caused by the spectrometer itself is an important contribution of this work. The approach of spectroscopic deconvolution that was applied in this work is derived in detail and it is applied to the physical measurements. In addition, the spectroscopically based analogs to the LDR dosimetry parameters that are currently employed are detailed, as well as the development of the theory and measurement methods to arrive at these

  12. Quantitative spectroscopy for the analysis of GOME data

    NASA Technical Reports Server (NTRS)

    Chance, K.

    1997-01-01

    Accurate analysis of the global ozone monitoring experiment (GOME) data to obtain atmospheric constituents requires reliable, traceable spectroscopic parameters for atmospheric absorption and scattering. Results are summarized for research that includes: the re-determination of Rayleigh scattering cross sections and phase functions for the 200 nm to 1000 nm range; the analysis of solar spectra to obtain a high-resolution reference spectrum with excellent absolute vacuum wavelength calibration; Ring effect cross sections and phase functions determined directly from accurate molecular parameters of N2 and O2; O2 A band line intensities and pressure broadening coefficients; and the analysis of absolute accuracies for ultraviolet and visible absorption cross sections of O3 and other trace species measurable by GOME.

  13. Infrared laser spectroscopic trace gas sensing

    NASA Astrophysics Data System (ADS)

    Sigrist, Markus

    2016-04-01

    Chemical sensing and analyses of gas samples by laser spectroscopic methods are attractive owing to several advantages such as high sensitivity and specificity, large dynamic range, multi-component capability, and lack of pretreatment or preconcentration procedures. The preferred wavelength range comprises the fundamental molecular absorption range in the mid-infared between 3 and 15 μm, whereas the near-infrared range covers the (10-100 times weaker) higher harmonics and combination bands. The availability of near-infrared and, particularly, of broadly tunable mid-infrared sources like external cavity quantum cascade lasers (EC-QCLs), interband cascade lasers (ICLs), difference frequency generation (DFG), optical parametric oscillators (OPOs), recent developments of diode-pumped lead salt semiconductor lasers, of supercontinuum sources or of frequency combs have eased the implementation of laser-based sensing devices. Sensitive techniques for molecular absorption measurements include multipass absorption, various configurations of cavity-enhanced techniques such as cavity ringdown (CRD), or of photoacoustic spectroscopy (PAS) including quartz-enhanced (QEPAS) or cantilever-enhanced (CEPAS) techniques. The application requirements finally determine the optimum selection of laser source and detection scheme. In this tutorial talk I shall discuss the basic principles, present various experimental setups and illustrate the performance of selected systems for chemical sensing of selected key atmospheric species. Applications include an early example of continuous vehicle emission measurements with a mobile CO2-laser PAS system [1]. The fast analysis of C1-C4 alkanes at sub-ppm concentrations in gas mixtures is of great interest for the petrochemical industry and was recently achieved with a new type of mid-infrared diode-pumped piezoelectrically tuned lead salt vertical external cavity surface emitting laser (VECSEL) [2]. Another example concerns measurements on short

  14. Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

    PubMed

    Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

    2015-04-03

    We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

  15. Interstellar X-Ray Absorption Spectroscopy of the Crab Pulsar with the LETGS

    NASA Technical Reports Server (NTRS)

    Paerels, Frits; Weisskopf, Martin C.; Tennant, Allyn F.; ODell, Stephen L.; Swartz, Douglas A.; Kahn, Steven M.; Behar, Ehud; Becker, Werner; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    We study the interstellar X-ray absorption along the line of sight to the Crab Pulsar. The Crab was observed with the Low Energy Transmission Grating Spectrometer on the Chandra X-ray Observatory, and the pulsar, a point source, produces a full resolution spectrum. The continuum spectrum appears smooth, and we compare its parameters with other measurements of the pulsar spectrum. The spectrum clearly shows absorption edges due to interstellar Ne, Fe, and O. The O edge shows spectral structure that is probably due to O bound in molecules or dust. We search for near-edge structure (EXAFS) in the O absorption spectrum. The Fe L absorption spectrum is largely due to a set of unresolved discrete n=2-3 transitions in neutral or near-neutral Fe, and we analyze it using a new set of dedicated atomic structure calculations, which provide absolute cross sections. In addition to being interesting in its own right, the ISM absorption needs to be understood in quantitative detail in order to derive spectroscopic constraints on possible soft thermal radiation from the pulsar.

  16. Submillimeter Spectroscopic Study of Semiconductor Processing Plasmas

    NASA Astrophysics Data System (ADS)

    Helal, Yaser H.

    Plasmas used for manufacturing processes of semiconductor devices are complex and challenging to characterize. The development and improvement of plasma processes and models rely on feedback from experimental measurements. Current diagnostic methods are not capable of measuring absolute densities of plasma species with high resolution without altering the plasma, or without input from other measurements. At pressures below 100 mTorr, spectroscopic measurements of rotational transitions in the submillimeter/terahertz (SMM) spectral region are narrow enough in relation to the sparsity of spectral lines that absolute specificity of measurement is possible. The frequency resolution of SMM sources is such that spectral absorption features can be fully resolved. Processing plasmas are a similar pressure and temperature to the environment used to study astrophysical species in the SMM spectral region. Many of the molecular neutrals, radicals, and ions present in processing plasmas have been studied in the laboratory and their absorption spectra have been cataloged or are in the literature for the purpose of astrophysical study. Recent developments in SMM devices have made its technology commercially available for applications outside of specialized laboratories. The methods developed over several decades in the SMM spectral region for these laboratory studies are directly applicable for diagnostic measurements in the semiconductor manufacturing industry. In this work, a continuous wave, intensity calibrated SMM absorption spectrometer was developed as a remote sensor of gas and plasma species. A major advantage of intensity calibrated rotational absorption spectroscopy is its ability to determine absolute concentrations and temperatures of plasma species from first principles without altering the plasma environment. An important part of this work was the design of the optical components which couple 500 - 750 GHz radiation through a commercial inductively coupled plasma

  17. Principal component and spatial correlation analysis of spectroscopic-imaging data in scanning probe microscopy.

    PubMed

    Jesse, Stephen; Kalinin, Sergei V

    2009-02-25

    An approach for the analysis of multi-dimensional, spectroscopic-imaging data based on principal component analysis (PCA) is explored. PCA selects and ranks relevant response components based on variance within the data. It is shown that for examples with small relative variations between spectra, the first few PCA components closely coincide with results obtained using model fitting, and this is achieved at rates approximately four orders of magnitude faster. For cases with strong response variations, PCA allows an effective approach to rapidly process, de-noise, and compress data. The prospects for PCA combined with correlation function analysis of component maps as a universal tool for data analysis and representation in microscopy are discussed.

  18. A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

    PubMed Central

    Polavarapu, Prasad L.; Donahue, Emily A.; Shanmugam, Ganesh; Scalmani, Giovanni; Hawkins, Edward K.; Rizzo, Carmelo; Ibnusaud, Ibrahim; Thomas, Grace; Habel, Deenamma; Sebastian, Dellamol

    2013-01-01

    Electronic circular dichroism (ECD), optical rotatory dispersion (ORD), and vibrational circular dichroism (VCD) spectra of hibiscus acid dimethyl ester have been measured and analyzed in combination with quantum chemical calculations of corresponding spectra. These results, along with those reported previously for garcinia acid dimethyl ester, reveal that none of these three (ECD, ORD, or VCD) spectroscopic methods, in isolation, can unequivocally establish the absolute configurations of diastereomers. This deficiency is eliminated when a combined spectral analysis of either ECD and VCD or ORD and VCD methods is used. It is also found that the ambiguities in the assignment of absolute configurations of diastereomers may also be overcome when unpolarized vibrational absorption is included in the spectral analysis. PMID:21568330

  19. Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry

    NASA Astrophysics Data System (ADS)

    Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.

    2017-07-01

    The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.

  20. Determination of copper binding in Pseudomonas putida CZ1 by chemical modifications and X-ray absorption spectroscopy.

    PubMed

    Chen, XinCai; Shi, JiYan; Chen, YingXu; Xu, XiangHua; Chen, LiTao; Wang, Hui; Hu, TianDou

    2007-03-01

    Previously performed studies have shown that Pseudomonas putida CZ1 biomass can bind an appreciable amount of Cu(II) and Zn(II) ions from aqueous solutions. The mechanisms of Cu- and Zn-binding by P. putida CZ1 were ascertained by chemical modifications of the biomass followed by Fourier transform infrared and X-ray absorption spectroscopic analyses of the living or nonliving cells. A dramatic decrease in Cu(II)- and Zn(II)-binding resulted after acidic methanol esterification of the nonliving cells, indicating that carboxyl functional groups play an important role in the binding of metal to the biomaterial. X-ray absorption spectroscopy was used to determine the speciation of Cu ions bound by living and nonliving cells, as well as to elucidate which functional groups were involved in binding of the Cu ions. The X-ray absorption near-edge structure spectra analysis showed that the majority of the Cu was bound in both samples as Cu(II). The fitting results of Cu K-edge extended X-ray absorption fine structure spectra showed that N/O ligands dominated in living and nonliving cells. Therefore, by combining different techniques, our results indicate that carboxyl functional groups are the major ligands responsible for the metal binding in P. putida CZ1.

  1. Potential of far-ultraviolet absorption spectroscopy as a highly sensitive qualitative and quantitative analysis method for polymer films, part I: classification of commercial food wrap films.

    PubMed

    Sato, Harumi; Higashi, Noboru; Ikehata, Akifumi; Koide, Noriko; Ozaki, Yukihiro

    2007-07-01

    The aim of the present study is to propose a totally new technique for the utilization of far-ultraviolet (UV) spectroscopy in polymer thin film analysis. Far-UV spectra in the 120-300 nm region have been measured in situ for six kinds of commercial polymer wrap films by use of a novel type of far-UV spectrometer that does not need vacuum evaporation. These films can be straightforwardly classified into three groups, polyethylene (PE) films, polyvinyl chloride (PVC) films, and polyvinylidene chloride (PVDC) films, by using the raw spectra. The differences in the wavelength of the absorption band due to the sigma-sigma* transition of the C-C bond have been used for the classification of the six kinds of films. Using this method, it was easy to distinguish the three kinds of PE films and to separate the two kinds of PVDC films. Compared with other spectroscopic methods, the advantages of this technique include nondestructive analysis, easy spectral measurement, high sensitivity, and simple spectral analysis. The present study has demonstrated that far-UV spectroscopy is a very promising technique for polymer film analysis.

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

    DOEpatents

    Gourley, Paul L.; Gourley, Mark F.

    1997-01-01

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

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

    DOEpatents

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

    1997-03-04

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

  4. Tissue preservation with mass spectroscopic analysis: Implications for cancer diagnostics.

    PubMed

    Hall, O Morgan; Peer, Cody J; Figg, William D

    2018-05-17

    Surgical intervention is a common treatment modality for localized cancer. Post-operative analysis involves evaluation of surgical margins to assess whether all malignant tissue has been resected because positive surgical margins lead to a greater likelihood of recurrence. Secondary treatments are utilized to minimize the negative effects of positive surgical margins. Recently, in Science Translational Medicine, Zhang et al describe a new mass spectroscopic technique that could potentially decrease the likelihood of positive surgical margins. Their nondestructive in vivo tissue sampling leads to a highly accurate and rapid cancer diagnosis with great precision between healthy and malignant tissue. This new tool has the potential to improve surgical margins and accelerate cancer diagnostics by analyzing biomolecular signatures of various tissues and diseases.

  5. Analyzing Water's Optical Absorption

    NASA Technical Reports Server (NTRS)

    2002-01-01

    A cooperative agreement between World Precision Instruments (WPI), Inc., and Stennis Space Center has led the UltraPath(TM) device, which provides a more efficient method for analyzing the optical absorption of water samples at sea. UltraPath is a unique, high-performance absorbance spectrophotometer with user-selectable light path lengths. It is an ideal tool for any study requiring precise and highly sensitive spectroscopic determination of analytes, either in the laboratory or the field. As a low-cost, rugged, and portable system capable of high- sensitivity measurements in widely divergent waters, UltraPath will help scientists examine the role that coastal ocean environments play in the global carbon cycle. UltraPath(TM) is a trademark of World Precision Instruments, Inc. LWCC(TM) is a trademark of World Precision Instruments, Inc.

  6. Evaluation of Optical Depths and Self-Absorption of Strontium and Aluminum Emission Lines in Laser-Induced Breakdown Spectroscopy (LIBS).

    PubMed

    Alfarraj, Bader A; Bhatt, Chet R; Yueh, Fang Yu; Singh, Jagdish P

    2017-04-01

    Laser-induced breakdown spectroscopy (LIBS) is a widely used laser spectroscopic technique in various fields, such as material science, forensic science, biological science, and the chemical and pharmaceutical industries. In most LIBS work, the analysis is performed using radiative transitions from atomic emissions. In this study, the plasma temperature and the product [Formula: see text] (the number density N and the absorption path length [Formula: see text]) were determined to evaluate the optical depths and the self-absorption of Sr and Al lines. A binary mixture of strontium nitrate and aluminum oxide was used as a sample, consisting of variety of different concentrations in powder form. Laser-induced breakdown spectroscopy spectra were collected by varying various parameters, such as laser energy, gate delay time, and gate width time to optimize the LIBS signals. Atomic emission from Sr and Al lines, as observed in the LIBS spectra of different sample compositions, was used to characterize the laser induced plasma and evaluate the optical depths and self-absorption of LIBS.

  7. A simple heat-pipe cell for X-ray absorption spectrometry of potassium vapor

    NASA Astrophysics Data System (ADS)

    Pres̆eren, R.; Kodre, A.; Arc̆on, I.; Padez̆nik Gomils̆ek, J.; Hribar, M.

    1999-01-01

    The construction and operation of a simple high-temperature X-ray absorption cell for potassium vapor is described. The principle of "spectroscopic heat pipe" is exploited to separate kapton windows, indispensable for good transmission in the low-energy region, from the hot and aggressive vapor. High-resolution spectrum of the K-edge region of atomic potassium reveals fingerprints of multielectron photoexcitations.

  8. Geometry of Pt(IV) in H 2PtCl 6 aqueous solution: An X-ray absorption spectroscopic investigation

    NASA Astrophysics Data System (ADS)

    Chen, Xing; Chu, Wangsheng; Wang, Lei; Wu, Ziyu

    2009-02-01

    The noble metal ions play an important role in many chemical reactions, but at the present time they represent also potentially new environmental contaminants. There is relatively little information available to adequately assess the potential health hazards, so that to evaluate the potential hazards and identify the necessary actions to reduce the risks associated with exposure to these metals and their compounds it is important to understand the local structure around noble metal ions. In this contribution, the local coordination around platinum (IV) ions e.g., Pt 4+ in aqueous solution, has been investigated by using X-ray absorption spectroscopy (XAS). X-ray absorption near-edge spectra (XANES) of both [PtCl 6] 2- and [PtCl 4(OH) 2] 2- in an aqueous solution have been calculated using FEFF8.2 and both are characterized by an octahedral geometry. From these calculations, we may also assign a characteristic post-edge feature to a contribution of Cl d-states. From the EXAFS analysis we also determined the corresponding Pt bond distances, e.g., 2.33 Å for the Pt-Cl distance and 2.03 Å for the Pt-O distance in these aqueous solutions. The same analysis provides evidence that the peaks in the Fourier transform at about 4.0 Å are due to multiple scattering collinear Cl-Pt-Cl contributions.

  9. Deformation-related spectroscopic features in natural Type Ib-IaA diamonds from Zimmi (West African craton)

    NASA Astrophysics Data System (ADS)

    Smit, Karen V.; D'Haenens-Johansson, Ulrika F. S.; Howell, Daniel; Loudin, Lorne C.; Wang, Wuyi

    2018-06-01

    Zimmi diamonds (Sierra Leone) have 500 million year mantle residency times whose origin is best explained by rapid tectonic exhumation to shallower depths in the mantle, associated with continental collision but prior to kimberlite eruption. Here we present spectroscopic data for a new suite of Zimmi sulphide-bearing diamonds that allow us to evaluate the link between their spectroscopic features and their unusual geological history. Cathodoluminesence (CL) imaging of these diamonds revealed irregular patterns with abundant deformation lamellae, associated with the diamonds' tectonic exhumation. Vacancies formed during deformation were subsequently naturally annealed to form vacancy clusters, NV0/- centres and H3 (NVN0). The brownish-yellow to greenish-yellow colours observed in Zimmi Ib-IaA diamonds result from visible absorption by a combination of isolated substitutional nitrogen ( {N}S^0 ) and deformation-related vacancy clusters. Colour-forming centres and other spectroscopic features can all be attributed to the unique geological history of Zimmi Ib-IaA diamonds and their rapid exhumation after formation.

  10. An ALMA Survey of Submillimeter Galaxies in the Extended Chandra Deep Field South: Spectroscopic Redshifts

    NASA Astrophysics Data System (ADS)

    Danielson, A. L. R.; Swinbank, A. M.; Smail, Ian; Simpson, J. M.; Casey, C. M.; Chapman, S. C.; da Cunha, E.; Hodge, J. A.; Walter, F.; Wardlow, J. L.; Alexander, D. M.; Brandt, W. N.; de Breuck, C.; Coppin, K. E. K.; Dannerbauer, H.; Dickinson, M.; Edge, A. C.; Gawiser, E.; Ivison, R. J.; Karim, A.; Kovacs, A.; Lutz, D.; Menten, K.; Schinnerer, E.; Weiß, A.; van der Werf, P.

    2017-05-01

    We present spectroscopic redshifts of {\\text{}}{S}870μ {{m}} ≳ 2 mJy submillimeter galaxies (SMGs), which have been identified from the ALMA follow-up observations of 870 μm detected sources in the Extended Chandra Deep Field South (the ALMA-LESS survey). We derive spectroscopic redshifts for 52 SMGs, with a median of z = 2.4 ± 0.1. However, the distribution features a high-redshift tail, with ˜23% of the SMGs at z≥slant 3. Spectral diagnostics suggest that the SMGs are young starbursts, and the velocity offsets between the nebular emission and UV ISM absorption lines suggest that many are driving winds, with velocity offsets of up to 2000 km s-1. Using the spectroscopic redshifts and the extensive UV-to-radio photometry in this field, we produce optimized spectral energy distributions (SEDs) using Magphys, and use the SEDs to infer a median stellar mass of {M}\\star = (6 ± 1)× 1010 M {}⊙ for our SMGs with spectroscopic redshift. By combining these stellar masses with the star formation rates (measured from the far-infrared SEDs), we show that SMGs (on average) lie a factor of ˜5 above the so-called “main sequence” at z˜ 2. We provide this library of 52 template fits with robust and uniquely well-sampled SEDs as a resource for future studies of SMGs, and also release the spectroscopic catalog of ˜2000 (mostly infrared-selected) galaxies targeted as part of the spectroscopic campaign.

  11. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectropscopy using IFEFFIT

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

    Ravel, B.; Newville, M.; UC)

    2010-07-20

    A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented. This package is based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit. The programs described here are: (i) ATHENA, a program for XAS data processing, (ii) ARTEMIS, a program for EXAFS data analysis using theoretical standards from FEFF and (iii) HEPHAESTUS, a collection of beamline utilities based on tables of atomic absorption data. These programs enable high-quality data analysis that is accessible to novices while still powerful enough to meet the demandsmore » of an expert practitioner. The programs run on all major computer platforms and are freely available under the terms of a free software license.« less

  12. Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study

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

    Ravi Kumar, Venkatraman; Rajkumar, Nagappan; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in

    2015-01-14

    Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-π{sup 1}*; S{sub 1} state) and the shorter (1π-π{sup 1}*; S{sub 2} state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bondmore » weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S{sub 2} state relative to the ground state. Raman excitation profiles of PQ (400–1800 cm{sup −1}) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C{sub 2ν} symmetry constraint on the S{sub 2} state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.« less

  13. Spectroscopic analysis of the powdery complex chitosan-iodine

    NASA Astrophysics Data System (ADS)

    Gegel, Natalia O.; Babicheva, Tatyana S.; Belyakova, Olga A.; Lugovitskaya, Tatyana N.; Shipovskaya, Anna B.

    2018-04-01

    A chitosan-iodine complex was obtained by modification of polymer powder in the vapor of an iodine-containing sorbate and studied by electron and IR spectroscopy, optical rotation dispersion. It was found that the electronic spectra of an aqueous solution of the modified chitosan (the source one and that stored for a year) showed intense absorption bands of triiodide and iodate ions, and also polyiodide ions, bound to the macromolecule by exciton bonding with charge transfer. Analysis of the IR spectra shows destruction of the network of intramolecular and intermolecular hydrogen bonds in the iodinated chitosan powder in comparison with the source polymer and the formation of a new chemical substance. E.g., the absorption band of deformation vibrations of the hydroxyl group disappears in the modified sample, and that of the protonated amino group shifts toward shorter wavelengths. The intensity of the stretching vibration band of the glucopyranose ring atoms significantly reduces. Heating of the modified sample at a temperature below the thermal degradation point of the polymer leads to stabilization of the chitosan-iodine complex. Based on our studies, the hydroxyl and amino groups of the aminopolysaccharide have been recognized as the centers of retention of polyiodide chains in the chitosan matrix.

  14. Investigation of silicate mineral sanidine by vibrational and NMR spectroscopic methods

    NASA Astrophysics Data System (ADS)

    Anbalagan, G.; Sankari, G.; Ponnusamy, S.; kumar, R. Thilak; Gunasekaran, S.

    2009-10-01

    Sanidine, a variety of feldspar minerals has been investigated through optical absorption, vibrational (IR and Raman), EPR and NMR spectroscopic techniques. The principal reflections occurring at the d-spacings, 3.2892, 3.2431, 2.9022 and 2.6041 Å confirm the presence of sanidine structure in the mineral. Sanidine shows five prominent characteristic infrared absorption bands in the region 1200-950, 770-720, 590-540 and 650-640 cm -1. The Raman spectrum shows the strongest band at 512 cm -1 characteristic of the feldspar structure, which contains four membered rings of tetrahedra. The UV-vis-NIR absorption spectrum had strong absorption features at 6757, 5780 and 5181 cm -1 due to the combination of fundamental OH- stretching. The bands at 11236 and 8196 cm -1and the strong, well-defined band at (30303 cm -1 attest the presence of Fe 2+ and Fe 3+, respectively, in the sample. The signals at g = 4.3 and 3.7 are interpreted in terms of Fe 3+ at two distinct tetrahedral positions Tl and T2 of the monoclinic crystal structure The 29Si NMR spectrum shows two peaks at -97 and -101 ppm corresponding to T2 and T1, respectively, and one peak in 27Al NMR for Al(IV).

  15. Investigation of silicate mineral sanidine by vibrational and NMR spectroscopic methods.

    PubMed

    Anbalagan, G; Sankari, G; Ponnusamy, S; Kumar, R Thilak; Gunasekaran, S

    2009-10-01

    Sanidine, a variety of feldspar minerals has been investigated through optical absorption, vibrational (IR and Raman), EPR and NMR spectroscopic techniques. The principal reflections occurring at the d-spacings, 3.2892, 3.2431, 2.9022 and 2.6041 A confirm the presence of sanidine structure in the mineral. Sanidine shows five prominent characteristic infrared absorption bands in the region 1200-950, 770-720, 590-540 and 650-640 cm(-1). The Raman spectrum shows the strongest band at 512 cm(-1) characteristic of the feldspar structure, which contains four membered rings of tetrahedra. The UV-vis-NIR absorption spectrum had strong absorption features at 6757, 5780 and 5181 cm(-1) due to the combination of fundamental OH- stretching. The bands at 11236 and 8196 cm(-1)and the strong, well-defined band at (30303 cm(-1) attest the presence of Fe(2+) and Fe(3+), respectively, in the sample. The signals at g = 4.3 and 3.7 are interpreted in terms of Fe(3+) at two distinct tetrahedral positions Tl and T2 of the monoclinic crystal structure The (29)Si NMR spectrum shows two peaks at -97 and -101 ppm corresponding to T2 and T1, respectively, and one peak in (27)Al NMR for Al(IV).

  16. Elucidation of two photon absorption of ethylenediaminium (2,4-dinitrophenolate) crystals

    NASA Astrophysics Data System (ADS)

    Indumathi, C.; Sabari Girisun, T. C.; Anitha, K.; Cecil Raj, S. Alfred

    2016-10-01

    Optical quality single crystals of ethylenediaminium (2,4-dinitrophenolate) [EDA(2,4)DNP] were grown by solvent evaporation method for optical limiting applications against intense ultrashot pulse lasers. Single crystal XRD showed that the material crystallizes in monoclinic system with centric space group P21/C. The crystal packing diagram was elucidated for the first time in literature and it revealed six hydrogen bonds played a very important role in stabilizing the structure. A bifurcated hydrogen bond was also observed between ethylenediamminium and dinitrophenolate ions. The formation of charge transfer complex during the reaction of ethylenediamine and 2,4-dinitrophenol was strongly evident through the vibrational spectroscopic studies. TG-DTA and DSC curves indicate that the material exhibited strong decomposition at 224 °C. Ground state absorption analysis showed that the grown crystals possess absorption maxima in UV region (270 nm, 346 nm) and wide optical transmittance window (480-1200 nm) in the entire visible and NIR region. Measurement of two photon absorption (2PA) and optical limiting response by Z-scan technique under nanosecond pulse excitation was reported. Hence EDA(2,4)DNP with high 2PA coefficient (0.79 ± 0.04 × 10-10 m/W) and low limiting threshold (2.40 ± 0.05 × 1012 W/m2) will be a potential candidate for optical limiting applications like eye and sensor protection against short pulse lasers that are well spread in human interactive sectors.

  17. Broadband, high-resolution investigation of advanced absorption line shapes at high temperature

    NASA Astrophysics Data System (ADS)

    Schroeder, Paul J.; Cich, Matthew J.; Yang, Jinyu; Swann, William C.; Coddington, Ian; Newbury, Nathan R.; Drouin, Brian J.; Rieker, Gregory B.

    2017-08-01

    Spectroscopic studies of planetary atmospheres and high-temperature processes (e.g., combustion) require absorption line-shape models that are accurate over extended temperature ranges. To date, advanced line shapes, like the speed-dependent Voigt and Rautian profiles, have not been tested above room temperature with broadband spectrometers. We investigate pure water vapor spectra from 296 to 1305 K acquired with a dual-frequency comb spectrometer spanning from 6800 to 7200 c m-1 at a point spacing of 0.0033 c m-1 and absolute frequency accuracy of <3.3 ×10-6c m-1 . Using a multispectral fitting analysis, we show that only the speed-dependent Voigt accurately models this temperature range with a single power-law temperature-scaling exponent for the broadening coefficients. Only the data from the analysis using this profile fall within theoretical predictions, suggesting that this mechanism captures the dominant narrowing physics for these high-temperature conditions.

  18. ORIGINS OF ABSORPTION SYSTEMS OF CLASSICAL NOVA V2659 CYG (NOVA CYG 2014)

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

    Arai, A.; Kawakita, H.; Shinnaka, Y.

    2016-10-10

    We report on high-dispersion spectroscopy results of a classical nova V2659 Cyg (Nova Cyg 2014) that are taken 33.05 days after the V -band maximum. The spectrum shows two distinct blueshifted absorption systems originating from H i, Fe ii, Ca ii, etc. The radial velocities of the absorption systems are −620 km s{sup −1}, and −1100 to −1500 km s{sup −1}. The higher velocity component corresponds to the P-Cygni absorption features frequently observed in low-resolution spectra. Much larger numbers of absorption lines are identified at the lower velocity. These mainly originate from neutral or singly ionized Fe-peak elements (Fe i,more » Ti ii, Cr ii, etc.). Based on the results of our spectroscopic observations, we discuss the structure of the ejecta of V2659 Cyg. We conclude that the low- and high-velocity components are likely to be produced by the outflow wind and the ballistic nova ejecta, respectively.« less

  19. Spectroscopic studies on the interaction of cysteine capped CuS nanoparticles with tyrosine

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

    Prasanth, S.; Raj, D. Rithesh; Kumar, T. V. Vineesh

    2015-06-24

    Biocompatible cysteine coated CuS nanoparticles were synthesized by a simple aqueous solution method. Hexagonal phase of the samples were confirmed from X-ray diffraction and particle size found to be 9 nm. The possible interaction between the bioactive cysteine capped CuS nanoparticles and tyrosine were investigated using spectroscopic techniques such as UV-Visible absorption and fluorescence spectroscopy. It is observed that the luminescence intensity of tyrosine molecule enhanced by the addition CuS nanoparticles.

  20. Hyperpolarized 13C pyruvate mouse brain metabolism with absorptive-mode EPSI at 1 T

    NASA Astrophysics Data System (ADS)

    Miloushev, Vesselin Z.; Di Gialleonardo, Valentina; Salamanca-Cardona, Lucia; Correa, Fabian; Granlund, Kristin L.; Keshari, Kayvan R.

    2017-02-01

    The expected signal in echo-planar spectroscopic imaging experiments was explicitly modeled jointly in spatial and spectral dimensions. Using this as a basis, absorptive-mode type detection can be achieved by appropriate choice of spectral delays and post-processing techniques. We discuss the effects of gradient imperfections and demonstrate the implementation of this sequence at low field (1.05 T), with application to hyperpolarized [1-13C] pyruvate imaging of the mouse brain. The sequence achieves sufficient signal-to-noise to monitor the conversion of hyperpolarized [1-13C] pyruvate to lactate in the mouse brain. Hyperpolarized pyruvate imaging of mouse brain metabolism using an absorptive-mode EPSI sequence can be applied to more sophisticated murine disease and treatment models. The simple modifications presented in this work, which permit absorptive-mode detection, are directly translatable to human clinical imaging and generate improved absorptive-mode spectra without the need for refocusing pulses.

  1. 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.

  2. Deuterium Abundance Toward WD2211-495: Results from the Far Ultraviolet Spectroscopic Explorer (FUSE) Mission

    NASA Technical Reports Server (NTRS)

    Hebrard, G.; Lemoine, M.; Vidal-Madjar, A.; Desert, J. M.; LecavelierdesEtangs, A.; Ferlet, R.; Wood, B. E.; Linsky, J. L.; Kruk, J. W.; Chayer, P.; hide

    2002-01-01

    We present a deuterium abundance analysis of the line of sight toward the white dwarf WD 2211-495 observed with the Far Ultraviolet Spectroscopic Explorer (FUSE). Numerous interstellar lines are detected on the continuum of the stellar spectrum. A thorough analysis was performed through the simultaneous fit of interstellar absorption lines detected in the four FUSE channels of multiple observations with different slits. We excluded all saturated lines in order to reduce possible systematic errors on the column density measurements. We report the determination of the average interstellar D/O and D/N ratios along this line of sight at the 95% confidence level: D/O = 4.0 (+/-1.2) x 10(exp -2); D/N = 4.4 (+/-1.3) x 10(exp -1). In conjunction with FUSE observations of other nearby sight lines, the results of this study will allow a deeper understanding of the present-day abundance of deuterium in the local interstellar medium and its evolution with time.

  3. XFAS SPECTROSCOPY ANALYSIS OF SELECTED HAP ELEMENTS IN FINE PM DERIVED FROM COAL COMBUSTION: JOURNAL ARTICLE

    EPA Science Inventory

    NRMRL-RTP-P-646 Shoji, T., Huggins, F.E., Huffman, G.P., Linak*, W.P., and Miller*, C.A. XFAS Spectroscopy Analysis of Selected HAP Elements in Fine PM Derived from Coal Combustion. Energy and Fuels 16 (2): (2002). 11/30/2001 X-ray absorption fine structure (XAFS) spectroscop...

  4. Implications of the temperature dependence of Nd:YAG spectroscopic values for low temperature laser operation at 946 nm

    NASA Astrophysics Data System (ADS)

    Yoon, S. J.; Mackenzie, J. I.

    2014-05-01

    We present our measurements of the key spectroscopic properties over the temperature range of 77 K to 450 K for Nd3+ ions doped in Y3Al5O12 (YAG). From room to liquid nitrogen temperature (LNT), the peak absorption cross section around 808 nm increased by almost 3 times, in conjunction the bandwidth of this absorption line reduced by the same factor. At LNT the peak of the absorption line was blue shifted by 0.25 nm with respect to that at 300 K. The fluorescence spectrum between 850 nm - 1450 nm was measured, from which the emission cross sections for the three main transitions were calculated. One note of particular interest for the dominant emission wavelengths around 1064nm and 1061nm (4F3/2 --> 4I11/2) was the switch in their relative strength below 170K, and at LNT the 1061 nm line has almost twice the cross section as at 1064nm.. The fluorescence and lifetime of the upper laser level (4F3/2) was measured and the effective emission cross section determined by the Fuchtbauer-Ladenburg (F-L) method. The effective emission cross section for 946 nm (R1 --> Z5) increased by more than two times over the 300 K to 77 K range. A numerical fit for the temperature dependent emission cross section at 946 nm and 1064 nm and also calculated absorption coefficient at 808 nm pump diode laser have also obtained from the measured spectroscopic data.

  5. Destruction-free procedure for the isolation of bacteria from sputum samples for Raman spectroscopic analysis.

    PubMed

    Kloß, Sandra; Lorenz, Björn; Dees, Stefan; Labugger, Ines; Rösch, Petra; Popp, Jürgen

    2015-11-01

    Lower respiratory tract infections are the fourth leading cause of death worldwide. Here, a timely identification of the causing pathogens is crucial to the success of the treatment. Raman spectroscopy allows for quick identification of bacterial cells without the need for time-consuming cultivation steps, which is the current gold standard to detect pathogens. However, before Raman spectroscopy can be used to identify pathogens, they have to be isolated from the sample matrix, i.e., sputum in case of lower respiratory tract infections. In this study, we report an isolation protocol for single bacterial cells from sputum samples for Raman spectroscopic identification. Prior to the isolation, a liquefaction step using the proteolytic enzyme mixture Pronase E is required in order to deal with the high viscosity of sputum. The extraction of the bacteria was subsequently performed via different filtration and centrifugation steps, whereby isolation ratios between 46 and 57 % were achieved for sputa spiked with 6·10(7) to 6·10(4) CFU/mL of Staphylococcus aureus. The compatibility of such a liquefaction and isolation procedure towards a Raman spectroscopic classification was shown for five different model species, namely S. aureus, Staphylococcus epidermidis, Streptococcus pneumoniae, Klebsiella pneumoniae, and Pseudomonas aeruginosa. A classification of single-cell Raman spectra of these five species with an accuracy of 98.5 % could be achieved on the basis of a principal component analysis (PCA) followed by a linear discriminant analysis (LDA). These classification results could be validated with an independent test dataset, where 97.4 % of all spectra were identified correctly. Graphical Abstract Development of an isolation protocol of bacterial cells out of sputum samples followed by Raman spectroscopic measurement and species identification using chemometrical models.

  6. 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.

  7. Spectroscopic study of N2(b1Πu, ν = 8) by atmospheric-pressure resonant-enhanced multiphoton ionization and fluorescence detection.

    PubMed

    Adams, Steven F; Williamson, James M

    2013-12-19

    A spectroscopic analysis of the strongly perturbed N2(b(1)Πu, ν = 8) state has been conducted, accounting for b(1)Πu(ν = 8) ← X (1)Σg(+)(ν = 0) transitions, for the first time, up to J' = 20. A novel laser spectroscopy technique, using a combination of resonant-enhanced multiphoton ionization and fluorescence detection at atmospheric pressure, avoids the severe effects of perturbation reported in past extreme vacuum ultraviolet absorption experiments that produced weak and unusable spectra for the ν = 8 level. The R, Q, and P branches of the three-photon absorption transition b(1)Πu(ν = 8) ← X(1)Σg(+)(ν = 0) were fit, allowing rotational term energy assignment up to J' = 20 and molecular constants to be determined. Evidence of the previously suspected perturbation in b(1)Πu(ν = 8) is clear in this data, with significant Λ-type doubling at higher J' along with an anomalous negative value determined for the centrifugal distortion coefficient.

  8. THE YOUNG SOLAR ANALOGS PROJECT. I. SPECTROSCOPIC AND PHOTOMETRIC METHODS AND MULTI-YEAR TIMESCALE SPECTROSCOPIC RESULTS

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

    Gray, R. O.; Briley, M. M.; Lambert, R. A.

    2015-12-15

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

  9. Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Sureshkumar, B.; Mary, Y. Sheena; Resmi, K. S.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Narayana, B.; Suma, S.

    2018-03-01

    Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug.

  10. Spectroscopic analysis of femtosecond laser plasma filament in air

    NASA Astrophysics Data System (ADS)

    Bernhardt, J.; Liu, W.; Théberge, F.; Xu, H. L.; Daigle, J. F.; Châteauneuf, M.; Dubois, J.; Chin, S. L.

    2008-03-01

    We report a spectroscopic analysis of a filament generated by a femtosecond laser pulse in air. In the filament spectra, the characteristic Stark broadened atomic oxygen triplet centered at 777.4 nm has been observed. The measured electron impact Stark broadening parameter of the triplet is larger than the theoretical value by Griem [H.R. Griem, Plasma Spectroscopy, McGraw Hill, New York, 1964] by a factor 6.7 . Using the experimental value 0.0166nm , the plasma densities derived from Stark broadening agree well with those most recently obtained from Théberge et al.'s measurement of the nitrogen fluorescence calibrated by longitudinal diffraction [F. Théberge, W. Liu, P.T. Simard, A. Becker, S. L. Chin, Phys. Rev. E 74 (2006) 036406]. However, the Stark broadening approach is much simpler and can be used to non-invasively measure the filament plasma density distribution in air under different propagation conditions.

  11. Spectroscopic studies of microwave plasmas containing hexamethyldisiloxane

    NASA Astrophysics Data System (ADS)

    Nave, A. S. C.; Mitschker, F.; Awakowicz, P.; Röpcke, J.

    2016-10-01

    Low-pressure microwave discharges containing hexamethyldisiloxane (HMDSO) with admixtures of oxygen and nitrogen, used for the deposition of silicon containing films, have been studied spectroscopically. Optical emission spectroscopy (OES) in the visible spectral range has been combined with infrared laser absorption spectroscopy (IRLAS). The experiments were carried out in order to analyze the dependence of plasma chemical phenomena on power and gas mixture at relatively low pressures, up to 50 Pa, and power values, up to 2 kW. The evolution of the concentration of the methyl radical, CH3, and of seven stable molecules, HMDSO, CH4, C2H2, C2H4, C2H6, CO and CO2, was monitored in the plasma processes by in situ IRLAS using tunable lead salt diode lasers (TDL) and external-cavity quantum cascade lasers (EC-QCL) as radiation sources. To achieve reliable values for the gas temperature inside and outside the plasma bulk as well as for the temperature in the plasma hot and colder zones, which are of great importance for calculation of species concentrations, three different methods based on emission and absorption spectroscopy data of N2, CH3 and CO have been used. In this approach line profile analysis has been combined with spectral simulation methods. The concentrations of the various species, which were found to be in the range between 1011 to 1015 cm-3, are in the focus of interest. The influence of the discharge parameters power, pressure and gas mixture on the molecular concentrations has been studied. To achieve further insight into general plasma chemical aspects the dissociation of the HMDSO precursor gas including its fragmentation and conversion to the reaction products was analyzed in detail.

  12. Applications of synchrotron-based spectroscopic techniques in studying nucleic acids and nucleic acid-functionalized nanomaterials

    PubMed Central

    Wu, Peiwen; Yu, Yang; McGhee, Claire E.; Tan, Li Huey

    2014-01-01

    In this review, we summarize recent progresses in the application of synchrotron-based spectroscopic techniques for nucleic acid research that takes advantage of high-flux and high-brilliance electromagnetic radiation from synchrotron sources. The first section of the review focuses on the characterization of the structure and folding processes of nucleic acids using different types of synchrotron-based spectroscopies, such as X-ray absorption spectroscopy, X-ray emission spectroscopy, X-ray photoelectron spectroscopy, synchrotron radiation circular dichroism, X-ray footprinting and small-angle X-ray scattering. In the second section, the characterization of nucleic acid-based nanostructures, nucleic acid-functionalized nanomaterials and nucleic acid-lipid interactions using these spectroscopic techniques is summarized. Insights gained from these studies are described and future directions of this field are also discussed. PMID:25205057

  13. Applications of synchrotron-based spectroscopic techniques in studying nucleic acids and nucleic acid-functionalized nanomaterials

    DOE PAGES

    Wu, Peiwen; Yu, Yang; McGhee, Claire E.; ...

    2014-09-10

    In this paper, we summarize recent progress in the application of synchrotron-based spectroscopic techniques for nucleic acid research that takes advantage of high-flux and high-brilliance electromagnetic radiation from synchrotron sources. The first section of the review focuses on the characterization of the structure and folding processes of nucleic acids using different types of synchrotron-based spectroscopies, such as X-ray absorption spectroscopy, X-ray emission spectroscopy, X-ray photoelectron spectroscopy, synchrotron radiation circular dichroism, X-ray footprinting and small-angle X-ray scattering. In the second section, the characterization of nucleic acid-based nanostructures, nucleic acid-functionalized nanomaterials and nucleic acid-lipid interactions using these spectroscopic techniques is summarized. Insightsmore » gained from these studies are described and future directions of this field are also discussed.« less

  14. Spectroscopic investigation of the pH controlled inclusion of doxycycline and oxytetracycline antibiotics in cationic micelles and their magnesium driven release.

    PubMed

    Cesaretti, Alessio; Carlotti, Benedetta; Gentili, Pier Luigi; Clementi, Catia; Germani, Raimondo; Elisei, Fausto

    2014-07-24

    This work presents a steady-state and time-resolved UV-visible spectroscopic investigation of two antibiotics belonging to the family of tetracyclines (doxycycline and oxytetracycline) in the micellar medium provided by p-dodecyloxybenzyltrimethylammonium bromide (pDoTABr). The spectroscopic analysis has been performed in absorption and emission with femtosecond time resolution, and at pH 5.0 and 8.7 where doxycycline and oxytetracycline are present in their neutral-zwitterionic and monoanionic forms, respectively. The experimental data have been processed by sophisticated data mining methods such as global/target analysis and the maximum entropy method. The results unambiguously indicate that, when doxycycline and oxytetracycline are in their zwitterionic form, they are entrapped within the micelle, while when they are in their monoanionic form, they preferentially show a strong one-to-one interaction with the positively charged surfactant heads. Thus, the pH of the solution controls the inclusion of the investigated drugs into the micelle. When the drugs are entrapped inside the micelles, their spectroscopic and dynamical properties after photoexcitation change appreciably. Interestingly, the entrapped drugs are still able to strongly bind Mg(2+) cations, crucial in determining the biological functioning of tetracyclines. The femtosecond resolved measurements reveal that the drugs are efficiently pulled out of the micelles by Mg(2+). In fact, magnesium-tetracycline complexes are detected in the aqueous phase. The present study suggests the potential promising use of ammonium surfactant micelles embedding doxycycline and oxytetracycline as "smart" drug delivery systems allowing their pH controlled inclusion and Mg(2+) induced release.

  15. Diode laser absorption sensors for gas-dynamic and combustion flows

    NASA Technical Reports Server (NTRS)

    Allen, M. G.

    1998-01-01

    Recent advances in room-temperature, near-IR and visible diode laser sources for tele-communication, high-speed computer networks, and optical data storage applications are enabling a new generation of gas-dynamic and combustion-flow sensors based on laser absorption spectroscopy. In addition to conventional species concentration and density measurements, spectroscopic techniques for temperature, velocity, pressure and mass flux have been demonstrated in laboratory, industrial and technical flows. Combined with fibreoptic distribution networks and ultrasensitive detection strategies, compact and portable sensors are now appearing for a variety of applications. In many cases, the superior spectroscopic quality of the new laser sources compared with earlier cryogenic, mid-IR devices is allowing increased sensitivity of trace species measurements, high-precision spectroscopy of major gas constituents, and stable, autonomous measurement systems. The purpose of this article is to review recent progress in this field and suggest likely directions for future research and development. The various laser-source technologies are briefly reviewed as they relate to sensor applications. Basic theory for laser absorption measurements of gas-dynamic properties is reviewed and special detection strategies for the weak near-IR and visible absorption spectra are described. Typical sensor configurations are described and compared for various application scenarios, ranging from laboratory research to automated field and airborne packages. Recent applications of gas-dynamic sensors for air flows and fluxes of trace atmospheric species are presented. Applications of gas-dynamic and combustion sensors to research and development of high-speed flows aeropropulsion engines, and combustion emissions monitoring are presented in detail, along with emerging flow control systems based on these new sensors. Finally, technology in nonlinear frequency conversion, UV laser materials, room

  16. Applications of principal component analysis to breath air absorption spectra profiles classification

    NASA Astrophysics Data System (ADS)

    Kistenev, Yu. V.; Shapovalov, A. V.; Borisov, A. V.; Vrazhnov, D. A.; Nikolaev, V. V.; Nikiforova, O. Y.

    2015-12-01

    The results of numerical simulation of application principal component analysis to absorption spectra of breath air of patients with pulmonary diseases are presented. Various methods of experimental data preprocessing are analyzed.

  17. Spectroscopic characterization of dissolved organic matter in coking wastewater during bio-treatment: full-scale plant study.

    PubMed

    Xu, Ronghua; Ou, Huase; Yu, Xubiao; He, Runsheng; Lin, Chong; Wei, Chaohai

    2015-01-01

    This paper taking a full-scale coking wastewater (CWW) treatment plant as a case study aimed to characterize removal behaviors of dissolved organic matter (DOM) by UV spectra and fluorescence excitation-emission matrix-parallel factor analysis (PARAFAC), and investigate the correlations between spectroscopic indices and water quality parameters. Efficient removal rates of chemical oxygen demand (COD), dissolved organic carbon (DOC) and total nitrogen (TN) after the bio-treatment were 91.3%, 87.3% and 69.1%, respectively. UV270 was proven to be a stable UV absorption peak of CWW that could reflect the mixture of phenols, heterocyclics, polynuclear aromatic hydrocarbons and their derivatives. Molecular weight and aromaticity were increased, and also the content of polar functional groups was greatly reduced after bio-treatment. Three fluorescent components were identified by PARAFAC: C1 (tyrosine-like), C2 (tryptophan-like) and C3 (humic-like). The removal rate of protein-like was higher than that of humic-like and C1 was identified as biodegradable substance. Correlation analysis showed UV270 had an excellent correlation with COD (r=0.921, n=60, P<0.01) and DOC (r=0.959, n=60, P<0.01) and significant correlation (r=0.875, n=60, P<0.01) was also found between C2 and TN. Therefore, spectroscopic characterization could provide novel insights into removal behaviors of DOM and potential to monitor water quality real-time during CWW bio-treatment.

  18. Two-photon absorption spectra of carotenoids compounds

    NASA Astrophysics Data System (ADS)

    Vivas, Marcelo Gonçalves; Silva, Daniel Luiz; Boni, Leonardo de; Zalesny, Robert; Bartkowiak, Wojciech; Mendonca, Cleber Renato

    2011-05-01

    Carotenoids are biosynthetic organic pigments that constitute an important class of one-dimensional π-conjugated organic molecules with enormous potential for application in biophotonic devices. In this context, we studied the degenerate two-photon absorption (2PA) cross-section spectra of two carotenoid compounds (β-carotene and β-apo-8'-carotenal) employing the conventional and white-light-continuum Z-scan techniques and quantum chemistry calculations. Because carotenoids coexist at room temperature as a mixture of isomers, the 2PA spectra reported here are due to samples containing a distribution of isomers, presenting distinct conjugation length and conformation. We show that these compounds present a defined structure on the 2PA spectra, that peaks at 650 nm with an absorption cross-section of approximately 5000 GM, for both compounds. In addition, we observed a 2PA band at 990 nm for β-apo-8'-carotenal, which was attributed to a overlapping of 11Bu+-like and 21Ag--like states, which are strongly one- and two-photon allowed, respectively. Spectroscopic parameters of the electronic transitions to singlet-excited states, which are directly related to photophysical properties of these compounds, were obtained by fitting the 2PA spectra using the sum-over-states approach. The analysis and interpretations of the 2PA spectra of the investigated carotenoids were supported by theoretical predictions of one- and two-photon transitions carried out using the response functions formalism within the density functional theory framework, using the long-range corrected CAM-B3LYP functional.

  19. Electronic absorption spectroscopy of matrix-isolated polycyclic aromatic hydrocarbon cations. I - The naphthalene cation (C10H8/+/)

    NASA Technical Reports Server (NTRS)

    Salama, F.; Allamandola, L. J.

    1991-01-01

    The ultraviolet, visible, and near-infrared absorption spectra of naphthalene (C10H8) and its radical ion (C10H8/+/), formed by vacuum ultraviolet irradiation, were measured in argon and neon matrices at 4.2 K. The associated vibronic band systems and their spectroscopic assignments are discussed together with the physical and chemical conditions governing ion production in the solid phase. The absorption coefficients were calculated for the ion and found lower than previous values, presumably due to the low polarizability of the neon matrix.

  20. Development and Validation of Stability Indicating Spectroscopic Method for Content Analysis of Ceftriaxone Sodium in Pharmaceuticals

    PubMed Central

    Ethiraj, Revathi; Thiruvengadam, Ethiraj; Sampath, Venkattapuram Saravanan; Vahid, Abdul; Raj, Jithin

    2014-01-01

    A simple, selective, and stability indicating spectroscopic method has been selected and validated for the assay of ceftriaxone sodium in the powder for injection dosage forms. Proposed method is based on the measurement of absorbance of ceftriaxone sodium in aqueous medium at 241 nm. The method obeys Beer's law in the range of 5–50 μg/mL with correlation coefficient of 0.9983. Apparent molar absorptivity and Sandell's sensitivity were found to be 2.046 × 103 L mol−1 cm−1 and 0.02732 μg/cm2/0.001 absorbance units. This study indicated that ceftriaxone sodium was degraded in acid medium and also underwent oxidative degradation. Percent relative standard deviation associated with all the validation parameters was less than 2, showing compliance with acceptance criteria of Q2 (R1), International Conference on Harmonization (2005) guidelines. Then the proposed method was successfully applied to the determination of ceftriaxone sodium in sterile preparation and results were comparable with reported methods. PMID:27355020

  1. Spectroscopic Imaging of NIR to Visible Upconversion from NaYF4:Yb3+, Er3+ Nanoparticles on Au Nano-cavity Arrays

    NASA Astrophysics Data System (ADS)

    Fisher, Jon; Zhao, Bo; Lin, Cuikun; Berry, Mary; May, P. Stanley; Smith, Steve

    2015-03-01

    We use spectroscopic imaging to assess the spatial variations in upconversion luminescence from NaYF4:Er3+,Yb3+ nanoparticles embedded in PMMA on Au nano-cavity arrays. The nano-cavity arrays support a surface plasmon (SP) resonance at 980nm, coincident with the peak absorption of the Yb3+ sensitizer. Spatially-resolved upconversion spectra show a 30X to 3X luminescence intensity enhancement on the nano-cavity array compared to the nearby smooth Au surface, corresponding to excitation intensities from 1 W/cm2 to 300kW/cm2. Our analysis shows the power dependent enhancement in upconversion luminescence can be almost entirely accounted for by a constant shift in the effective excitation intensity, which is maintained over five orders of magnitude variation in excitation intensity. The variations in upconversion luminescence enhancement with power are modeled by a 3-level-system near the saturation limit, and by simultaneous solution of a system of coupled nonlinear differential equations, both analyses agree well with the experiments. Analysis of the statistical distribution of emission intensities in the spectroscopic images on and off the nano-cavity arrays provides an estimate of the average enhancement factor independent of fluctuations in nano-particle density. Funding provided by NSF Award # 0903685 (IGERT).

  2. X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters

    PubMed Central

    2016-01-01

    Herein, a systematic study of [L2Fe2S2]n model complexes (where L = bis(benzimidazolato) and n = 2-, 3-, 4-) has been carried out using iron and sulfur K-edge X-ray absorption (XAS) and iron Kβ and valence-to-core X-ray emission spectroscopies (XES). These data are used as a test set to evaluate the relative strengths and weaknesses of X-ray core level spectroscopies in assessing redox changes in iron–sulfur clusters. The results are correlated to density functional theory (DFT) calculations of the spectra in order to further support the quantitative information that can be extracted from the experimental data. It is demonstrated that due to canceling effects of covalency and spin state, the information that can be extracted from Fe Kβ XES mainlines is limited. However, a careful analysis of the Fe K-edge XAS data shows that localized valence vs delocalized valence species may be differentiated on the basis of the pre-edge and K-edge energies. These findings are then applied to existing literature Fe K-edge XAS data on the iron protein, P-cluster, and FeMoco sites of nitrogenase. The ability to assess the extent of delocalization in the iron protein vs the P-cluster is highlighted. In addition, possible charge states for FeMoco on the basis of Fe K-edge XAS data are discussed. This study provides an important reference for future X-ray spectroscopic studies of iron–sulfur clusters. PMID:27097289

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

    USGS Publications Warehouse

    Kokaly, Raymond F.; Lewis, Paul E.; Shen, Sylvia S.

    2012-01-01

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

  4. Spectroscopic and DFT-based computational studies on the molecular electronic structural characteristics and the third-order nonlinear property of an organic NLO crystal: (E)-N‧-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide

    NASA Astrophysics Data System (ADS)

    Sasikala, V.; Sajan, D.; Joseph, Lynnette; Balaji, J.; Prabu, S.; Srinivasan, P.

    2017-04-01

    Single crystals of (E)-N‧-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide (CBMBSH) have been grown by slow evaporation crystal growth method. The structure stabilizing intramolecular donor-acceptor interactions and the presence of the Nsbnd H⋯O, Csbnd H⋯O and Csbnd H⋯C(π) hydrogen bonds in the crystal were confirmed by vibrational spectroscopic and DFT methods. The linear optical absorption characteristics of the solvent phase of CBMBSH were investigated using UV-Vis-NIR spectroscopic and TD-DFT approaches. The 2PA assisted RSA nonlinear absorption and the optical limiting properties of CBMBSH were studied using the open-aperture Z-scan method. The topological characteristics of the electron density have been determined using the quantum theory of atoms in molecules method.

  5. 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.

  6. Analysis of Dithiocarbamate Fungicides in Vegetable Matrices Using HPLC-UV Followed by Atomic Absorption Spectrometry.

    PubMed

    Al-Alam, Josephine; Bom, Laura; Chbani, Asma; Fajloun, Ziad; Millet, Maurice

    2017-04-01

    A simple method combining ion-pair methylation, high-performance liquid chromatography (HPLC) analysis with detection at 272 nm and atomic absorption spectrometry was developed in order to determine 10 dithiocarbamate fungicides (Dazomet, Metam-sodium, Ferbam, Ziram, Zineb, Maneb, Mancozeb, Metiram, Nabam and Propineb) and distinguish ethylenbisdithiocarbamates (EBDTCs) Zineb, Maneb and Mancozeb in diverse matrices. This method associates reverse phase analysis by HPLC analysis with detection at 272 nm, with atomic absorption spectrometry in order to distinguish, with the same extraction protocol, Maneb, Mancozeb and Zineb. The limits of detection (0.4, 0.8, 0.5, 1.25 and 1.97) and quantification (1.18, 2.5, 1.52, 4.2 and 6.52) calculated in injected nanogram, respectively, for Dazomet, Metam-Na, dimethyldithiocarbamates (DMDTCs), EBDTCs and propylenebisdithiocarbamates (PBDTCs) justify the sensitivity of the method used. The coefficients of determination R2 were 0.9985, 0.9978, 0.9949, 0.988 and 0.9794, respectively, for Dazomet, Metam-Na, DMDTCs, EBDTCs and PBDTCs, and the recovery from fortified apple and leek samples was above 90%. Results obtained with the atomic absorption method in comparison with spectrophotometric analysis focus on the importance of the atomic absorption as a complementary specific method for the distinction between different EBDTCs fungicides. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  7. One-Pot Synthesis, Spectroscopic and Physicochemical Studies of Quinoline Based Blue Emitting Donor-Acceptor Chromophores with Their Biological Application.

    PubMed

    Asiri, Abdullah M; Khan, Salman A; Al-Thaqafya, Saad H

    2015-09-01

    Blue emitting cyano substituted isoquinoline dyes were synthesized by one-pot multicomponent reactions (MCRs) of aldehydes, malononitrile, 6-methoxy-1,2,3,4-tetrahydro-naphthalin-1-one and ammonium acetate. Results obtained from spectroscopic (FT-IR, (1)H-NMR, (13)C-NMR, EI-MS) and elemental analysis of synthesized compounds was in good agreement with their chemical structures. UV-vis and fluorescence spectroscopy measurements proved that all compounds are good absorbent and fluorescent. Fluorescence polarity study demonstrated that these compounds were sensitive to the polarity of the microenvironment provided by different solvents. In addition, spectroscopic and physicochemical parameters, including electronic absorption, excitation coefficient, stokes shift, oscillator strength, transition dipole moment and fluorescence quantum yield were investigated in order to explore the analytical potential of synthesized compounds. The anti-bacterial activity of these compounds were first studied in vitro by the disk diffusion assay against two Gram-positive and two Gram-negative bacteria then the minimum inhibitory concentration (MIC) was determined with the reference of standard drug chloramphenicol. The results displayed that compound 3 was better inhibitors of both types of the bacteria (Gram-positive and Gram-negative) than chloramphenicol. Graphical Abstract ᅟ.

  8. Tuning optical and three photon absorption properties in graphene oxide-polyvinyl alcohol free standing films

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

    Karthikeyan, B., E-mail: bkarthik@nitt.edu; Hariharan, S.; Udayabhaskar, R.

    2016-07-11

    We report the optical and nonlinear optical properties of graphene oxide (GO)-polyvinyl alcohol (PVA) free standing films. The composite polymer films were prepared in ex-situ method. The variation in optical absorption spectra and optical constants with the amount of GO loading was noteworthy from the optical absorption spectroscopic studies. Nonlinear optical studies done at 532 nm using 5 ns laser pulses show three photon absorption like behaviour. Both steady state and time resolved fluorescence studies reveal that the GO was functioning as a pathway for the decay of fluorescence from PVA. This is attributed to the energy level modifications of GO throughmore » hydroxyl groups with PVA. Raman spectroscopy also supports the interaction between GO and PVA ions through OH radicals.« less

  9. The GEISA 2009 Spectroscopic Database System and its CNES/CNRS Ether Products and Services Center Interactive Distribution

    NASA Astrophysics Data System (ADS)

    Jacquinet-Husson, Nicole; Crépeau, Laurent; Capelle, Virginie; Scott, Noëlle; Armante, Raymond; Chédin, Alain; Boonne, Cathy; Poulet-Crovisier, Nathalie

    2010-05-01

    The GEISA (1) (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) computer-accessible database, initiated in 1976, is developed and maintained at LMD (Laboratoire de Météorologie Dynamique, France) a system comprising three independent sub-databases devoted respectively to : line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. The updated 2009 edition (GEISA-09) archives, in its line transition parameters sub-section, 50 molecules, corresponding to 111 isotopes, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031 cm-1. Detailed description of the whole database contents will be documented. GEISA and GEISA/IASI are implemented on the CNES/CNRS Ether Products and Services Centre WEB site (http://ether.ipsl.jussieu.fr), where all archived spectroscopic data can be handled through general and user friendly associated management software facilities. These facilities will be described and widely illustrated, as well. Interactive demonstrations will be given if technical possibilities are feasible at the time of the Poster Display Session. More than 350 researchers are registered for on line use of GEISA on Ether. Currently, GEISA is involved in activities (2) related to the remote sensing of the terrestrial atmosphere thanks to the sounding performances of new generation of hyperspectral Earth' atmospheric sounders, like AIRS (Atmospheric Infrared Sounder -http://www-airs.jpl.nasa.gov/), in the USA, and IASI (Infrared Atmospheric Sounding Interferometer -http://earth-sciences.cnes.fr/IASI/) in Europe, using the 4A radiative transfer model (3) (4A/LMD http://ara.lmd.polytechnique.fr; 4A/OP co-developed by LMD and NOVELTIS -http://www.noveltis.fr/) with the support of CNES (2006). Refs: (1) Jacquinet-Husson N., N.A. Scott, A. Chédin,L. Crépeau, R. Armante, V. Capelle

  10. Atmospheric Measurements by Cavity Enhanced Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Yi, Hongming; Wu, Tao; Coeur-Tourneur, Cécile; Fertein, Eric; Gao, Xiaoming; Zhao, Weixiong; Zhang, Weijun; Chen, Weidong

    2015-04-01

    Since the last decade, atmospheric environmental monitoring has benefited from the development of novel spectroscopic measurement techniques owing to the significant breakthroughs in photonic technology from the UV to the infrared spectral domain [1]. In this presentation, we will overview our recent development and applications of cavity enhanced absorption spectroscopy techniques for in situ optical monitoring of chemically reactive atmospheric species (such as HONO, NO3, NO2, N2O5) in intensive campaigns [2] and/or in smog chamber studies [3]. These field deployments demonstrated that modern photonic technologies (newly emergent light sources combined with high sensitivity spectroscopic techniques) can provide a useful tool to improve our understanding of tropospheric chemical processes which affect climate, air quality, and the spread of pollution. Experimental detail and preliminary results will be presented. Acknowledgements. The financial support from the French Agence Nationale de la Recherche (ANR) under the NexCILAS (ANR-11-NS09-0002) and the CaPPA (ANR-10-LABX-005) contracts is acknowledged. References [1] X. Cui, C. Lengignon, T. Wu, W. Zhao, G. Wysocki, E. Fertein, C. Coeur, A. Cassez,L. Croisé, W. Chen, et al., "Photonic Sensing of the Atmosphere by absorption spectroscopy", J. Quant. Spectrosc. Rad. Transfer 113 (2012) 1300-1316 [2] T. Wu, Q. Zha, W. Chen, Z. XU, T. Wang, X. He, "Development and deployment of a cavity enhanced UV-LED spectrometer for measurements of atmospheric HONO and NO2 in Hong Kong", Atmos. Environ. 95 (2014) 544-551 [3] T. Wu, C. Coeur-Tourneur, G. Dhont,A. Cassez, E. Fertein, X. He, W. Chen,"Application of IBBCEAS to kinetic study of NO3 radical formation from O3 + NO2 reaction in an atmospheric simulation chamber", J. Quant. Spectrosc. Rad. Transfer 133 (2014)199-205

  11. 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.

  12. White light photothermal lens spectrophotometer for the determination of absorption in scattering samples.

    PubMed

    Marcano, Aristides; Alvarado, Salvador; Meng, Junwei; Caballero, Daniel; Moares, Ernesto Marín; Edziah, Raymond

    2014-01-01

    We developed a pump-probe photothermal lens spectrophotometer that uses a broadband arc-lamp and a set of interference filters to provide tunable, nearly monochromatic radiation between 370 and 730 nm as the pump light source. This light is focused onto an absorbing sample, generating a photothermal lens of millimeter dimensions. A highly collimated monochromatic probe light from a low-power He-Ne laser interrogates the generated lens, yielding a photothermal signal proportional to the absorption of light. We measure the absorption spectra of scattering dye solutions using the device. We show that the spectra are not affected by the presence of scattering, confirming that the method only measures the absorption of light that results in generation of heat. By comparing the photothermal spectra with the usual absorption spectra determined using commercial transmission spectrophotometers, we estimate the quantum yield of scattering of the sample. We discuss applications of the device for spectroscopic characterization of samples such as blood and gold nanoparticles that exhibit a complex behavior upon interaction with light.

  13. 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.

  14. Spectroscopic analysis of solar and cosmic X-ray spectra. 1: The nature of cosmic X-ray spectra and proposed analytical techniques

    NASA Technical Reports Server (NTRS)

    Walker, A. B. C., Jr.

    1975-01-01

    Techniques for the study of the solar corona are reviewed as an introduction to a discussion of modifications required for the study of cosmic sources. Spectroscopic analysis of individual sources and the interstellar medium is considered. The latter was studied via analysis of its effect on the spectra of selected individual sources. The effects of various characteristics of the ISM, including the presence of grains, molecules, and ionization, are first discussed, and the development of ISM models is described. The expected spectral structure of individual cosmic sources is then reviewed with emphasis on supernovae remnants and binary X-ray sources. The observational and analytical requirements imposed by the characteristics of these sources are identified, and prospects for the analysis of abundances and the study of physical parameters within them are assessed. Prospects for the spectroscopic study of other classes of X-ray sources are also discussed.

  15. Spectroscopic studies of Wolf-Rayet stars with absorption lines. VIII - HD 193793

    NASA Astrophysics Data System (ADS)

    Conti, P. S.; Dupre, D. Roussel; Massey, P.; Rensing, M.

    1984-07-01

    The authors present absorption-line velocities for the O type star spanning over 16 years and emission-line velocities for the WC star covering 10 years. They find no periodicities in either of these sets of data. In particular, they are unable to confirm the claim of Lamontagne, Moffat, and Seggewiss that the two stars are in orbit about one another. Rather, it seems that a generic relationship between the two components has not been established and one is dealing with a situation in which two stars are in the same line of sight.

  16. Spectroscopic ellipsometry study of Cu2ZnSnS4 bulk poly-crystals

    NASA Astrophysics Data System (ADS)

    Levcenko, S.; Hajdeu-Chicarosh, E.; Garcia-Llamas, E.; Caballero, R.; Serna, R.; Bodnar, I. V.; Victorov, I. A.; Guc, M.; Merino, J. M.; Pérez-Rodriguez, A.; Arushanov, E.; León, M.

    2018-04-01

    The linear optical properties of Cu2ZnSnS4 bulk poly-crystals have been investigated using spectroscopic ellipsometry in the range of 1.2-4.6 eV at room temperature. The characteristic features identified in the optical spectra are explained by using the Adachi analytical model for the interband transitions at the corresponding critical points in the Brillouin zone. The experimental data have been modeled over the entire spectral range taking into account the lowest E0 transition near the fundamental absorption edge and E1A and E1B higher energy interband transitions. In addition, the spectral dependences of the refractive index, extinction coefficient, absorption coefficient, and normal-incidence reflectivity values have been accurately determined and are provided since they are essential data for the design of Cu2ZnSnS4 based optoelectronic devices.

  17. Spectroscopic and thermodynamic studies on ferulic acid - Alpha-2-macroglobulin interaction

    NASA Astrophysics Data System (ADS)

    Rehman, Ahmed Abdur; Sarwar, Tarique; Arif, Hussain; Ali, Syed Saqib; Ahsan, Haseeb; Tabish, Mohammad; Khan, Fahim Halim

    2017-09-01

    Ferulic acid is a major phenolic acid found in numerous plant species in conjugated form. It binds to enzymes and oligomeric proteins and modifies their structure and function. This study was designed to examine the interaction of ferulic acid, an active ingredient of some important medicines, with α2M, a key serum proteinase, under physiological conditions. The mechanism of interaction was studied by spectroscopic techniques such as, UV-visible absorption, fluorescence spectroscopy, circular dichroism along with isothermal titration calorimetry. Fluorescence quenching of α2M by ferulic acid demonstrated the formation of α2M-ferulic acid complex by static quenching mechanism. Binding parameters calculated by Stern-Volmer method showed that ferulic acid binds to α2M with moderate affinity of the order of ∼104 M-1. The thermodynamic signatures reveal that binding was enthalpy driven and hydrogen bonding played a major role in ferulic acid-α2M binding. CD spectra analysis suggests very little conformational changes in α2M on ferulic acid binding.

  18. Intermolecular interaction of fosinopril with bovine serum albumin (BSA): The multi-spectroscopic and computational investigation.

    PubMed

    Zhou, Kai-Li; Pan, Dong-Qi; Lou, Yan-Yue; Shi, Jie-Hua

    2018-04-16

    The intermolecular interaction of fosinopril, an angiotensin converting enzyme inhibitor with bovine serum albumin (BSA), has been investigated in physiological buffer (pH 7.4) by multi-spectroscopic methods and molecular docking technique. The results obtained from fluorescence and UV absorption spectroscopy revealed that the fluorescence quenching mechanism of BSA induced by fosinopril was mediated by the combined dynamic and static quenching, and the static quenching was dominant in this system. The binding constant, K b , value was found to lie between 2.69 × 10 3 and 9.55 × 10 3  M -1 at experimental temperatures (293, 298, 303, and 308 K), implying the low or intermediate binding affinity between fosinopril and BSA. Competitive binding experiments with site markers (phenylbutazone and diazepam) suggested that fosinopril preferentially bound to the site I in sub-domain IIA on BSA, as evidenced by molecular docking analysis. The negative sign for enthalpy change (ΔH 0 ) and entropy change (ΔS 0 ) indicated that van der Waals force and hydrogen bonds played important roles in the fosinopril-BSA interaction, and 8-anilino-1-naphthalenesulfonate binding assay experiments offered evidence of the involvements of hydrophobic interactions. Moreover, spectroscopic results (synchronous fluorescence, 3-dimensional fluorescence, and Fourier transform infrared spectroscopy) indicated a slight conformational change in BSA upon fosinopril interaction. Copyright © 2018 John Wiley & Sons, Ltd.

  19. Chemical factor analysis of skin cancer FTIR-FEW spectroscopic data

    NASA Astrophysics Data System (ADS)

    Bruch, Reinhard F.; Sukuta, Sydney

    2002-03-01

    Chemical Factor Analysis (CFA) algorithms were applied to transform complex Fourier transform infrared fiberoptical evanescent wave (FTIR-FEW) normal and malignant skin tissue spectra into factor spaces for analysis and classification. The factor space approach classified melanoma beyond prior pathological classifications related to specific biochemical alterations to health states in cluster diagrams allowing diagnosis with more biochemical specificity, resolving biochemical component spectra and employing health state eigenvector angular configurations as disease state sensors. This study demonstrated a wealth of new information from in vivo FTIR-FEW spectral tissue data, without extensive a priori information or clinically invasive procedures. In particular, we employed a variety of methods used in CFA to select the rank of spectroscopic data sets of normal benign and cancerous skin tissue. We used the Malinowski indicator function (IND), significance level and F-Tests to rank our data matrices. Normal skin tissue, melanoma and benign tumors were modeled by four, two and seven principal abstract factors, respectively. We also showed that the spectrum of the first eigenvalue was equivalent to the mean spectrum. The graphical depiction of angular disparities between the first abstract factors can be adopted as a new way to characterize and diagnose melanoma cancer.

  20. Spectroscopic Ellipsometry Studies of n-i-p Hydrogenated Amorphous Silicon Based Photovoltaic Devices

    PubMed Central

    Karki Gautam, Laxmi; Junda, Maxwell M.; Haneef, Hamna F.; Collins, Robert W.; Podraza, Nikolas J.

    2016-01-01

    Optimization of thin film photovoltaics (PV) relies on characterizing the optoelectronic and structural properties of each layer and correlating these properties with device performance. Growth evolution diagrams have been used to guide production of materials with good optoelectronic properties in the full hydrogenated amorphous silicon (a-Si:H) PV device configuration. The nucleation and evolution of crystallites forming from the amorphous phase were studied using in situ near-infrared to ultraviolet spectroscopic ellipsometry during growth of films prepared as a function of hydrogen to reactive gas flow ratio R = [H2]/[SiH4]. In conjunction with higher photon energy measurements, the presence and relative absorption strength of silicon-hydrogen infrared modes were measured by infrared extended ellipsometry measurements to gain insight into chemical bonding. Structural and optical models have been developed for the back reflector (BR) structure consisting of sputtered undoped zinc oxide (ZnO) on top of silver (Ag) coated glass substrates. Characterization of the free-carrier absorption properties in Ag and the ZnO + Ag interface as well as phonon modes in ZnO were also studied by spectroscopic ellipsometry. Measurements ranging from 0.04 to 5 eV were used to extract layer thicknesses, composition, and optical response in the form of complex dielectric function spectra (ε = ε1 + iε2) for Ag, ZnO, the ZnO + Ag interface, and undoped a-Si:H layer in a substrate n-i-p a-Si:H based PV device structure. PMID:28773255

  1. A novel pulse height analysis technique for nuclear spectroscopic and imaging systems

    NASA Astrophysics Data System (ADS)

    Tseng, H. H.; Wang, C. Y.; Chou, H. P.

    2005-08-01

    The proposed pulse height analysis technique is based on the constant and linear relationship between pulse width and pulse height generated from front-end electronics of nuclear spectroscopic and imaging systems. The present technique has successfully implemented into the sump water radiation monitoring system in a nuclear power plant. The radiation monitoring system uses a NaI(Tl) scintillator to detect radioactive nuclides of Radon daughters brought down by rain. The technique is also used for a nuclear medical imaging system. The system uses a position sensitive photomultiplier tube coupled with a scintillator. The proposed techniques has greatly simplified the electronic design and made the system a feasible one for potable applications.

  2. An in-line micro-pyrolysis system to remove contaminating organic species for precise and accurate water isotope analysis by spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Panetta, R. J.; Hsiao, G.

    2011-12-01

    Trace levels of organic contaminants such as short alcohols and terpenoids have been shown to cause spectral interference in water isotope analysis by spectroscopic techniques. The result is degraded precision and accuracy in both δD and δ18O for samples such as beverages, plant extracts or slightly contaminated waters. An initial approach offered by manufacturers is post-processing software that analyzes spectral features to identify and flag contaminated samples. However, it is impossible for this software to accurately reconstruct the water isotope signature, thus it is primarily a metric for data quality. Here, we describe a novel in-line pyrolysis system (Micro-Pyrolysis Technology, MPT) placed just prior to the inlet of a cavity ring-down spectroscopy (CRDS) analyzer that effectively removes interfering organic molecules without altering the isotope values of the water. Following injection of the water sample, N2 carrier gas passes the sample through a micro-pyrolysis tube heated with multiple high temperature elements in an oxygen-free environment. The temperature is maintained above the thermal decomposition threshold of most organic compounds (≤ 900 oC), but well below that of water (~2000 oC). The main products of the pyrolysis reaction are non-interfering species such as elemental carbon and H2 gas. To test the efficacy and applicability of the system, waters of known isotopic composition were spiked with varying amounts of common interfering alcohols (methanol, ethanol, propanol, hexanol, trans-2-hexenol, cis-3-hexanol up to 5 % v/v) and common soluble plant terpenoids (carveol, linalool, geraniol, prenol). Spiked samples with no treatment to remove the organics show strong interfering absorption peaks that adversely affect the δD and δ18O values. However, with the MPT in place, all interfering absorption peaks are removed and the water absorption spectrum is fully restored. As a consequence, the δD and δ18O values also return to their original

  3. T.D.S. spectroscopic databank for spherical tops: DOS version

    NASA Astrophysics Data System (ADS)

    Tyuterev, V. G.; Babikov, Yu. L.; Tashkun, S. A.; Perevalov, V. I.; Nikitin, A.; Champion, J.-P.; Wenger, C.; Pierre, C.; Pierre, G.; Hilico, J.-C.; Loete, M.

    1994-10-01

    T.D.S. (Traitement de Donnees Spectroscopiques or Tomsk-Dijon-Spectroscopy project) is a computer package concerned with high resolution spectroscopy of spherical top molecules like CH4, CF4, SiH4, SiF4, SnH4, GeH4, SF6, etc. T.D.S. contains information, fundamental spectroscopic data (energies, transition moments, spectroscopic constants) recovered from comprehensive modeling and simultaneous fitting of experimental spectra, and associated software written in C. The T.D.S. goal is to provide an access to all available information on vibration-rotation molecular states and transitions including various spectroscopic processes (Stark, Raman, etc.) under extended conditions based on extrapolations of laboratory measurements using validated theoretical models. Applications for T.D.S. may include: education/training in molecular physics, quantum chemistry, laser physics; spectroscopic applications (analysis, laser spectroscopy, atmospheric optics, optical standards, spectroscopic atlases); applications to environment studies and atmospheric physics (remote sensing); data supply for specific databases; and to photochemistry (laser excitation, multiphoton processes). The reported DOS-version is designed for IBM and compatible personal computers.

  4. Fourier transform infrared spectroscopic study of intact cells of the nitrogen-fixing bacterium Azospirillum brasilense

    NASA Astrophysics Data System (ADS)

    Kamnev, A. A.; Ristić, M.; Antonyuk, L. P.; Chernyshev, A. V.; Ignatov, V. V.

    1997-06-01

    The data of Fourier transform infrared (FTIR) spectroscopic measurements performed on intact cells of the soil nitrogen-fixing bacterium Azospirillum brasilense grown in a standard medium and under the conditions of an increased metal uptake are compared and discussed. The structural FTIR information obtained is considered together with atomic absorption spectrometry (AAS) data on the content of metal cations in the bacterial cells. Some methodological aspects concerning preparation of bacterial cell samples for FTIR measurements are also discussed.

  5. Spectroscopic requirements for HALOE: An analysis of the HCl and HF channels

    NASA Technical Reports Server (NTRS)

    Rinsland, C. P.; Smith, M. A. H.; Park, J. H.; Harvey, G. A.; Russell, J. M., III; Richardson, D. J.

    1982-01-01

    Spectral line parameters that have absorption features within the HCl and HF channels of the Halogen Occultation Experiment (HALOE) were evaluated. Line positions and identification of stratospheric and solar absorption features in both channels are presented based on an analysis of high-resolution, balloon-borne solar occultation spectra. For the relevant HCl and HF lines and for transitions of the interfering species, the accuracy of the following spectral parameters was assessed: line positions, line strengths, lower state energies, air-broadened collisional half-widths, and temperature dependence of the air-broadened half-widths. In addition, since the HALOE instrument and calibration cells are filled with mixtures of HCl in N2 and HF in N2, the self-broadened and N2-broadened HF and HCl half-widths were also considered.

  6. Raman spectroscopic analysis of a belltower commemorative wall decoration

    NASA Astrophysics Data System (ADS)

    Fernandes, R. F.; de Oliveira, L. F. C.; Edwards, H. G. M.; Brooke, C. J.; Pepper, M.

    2017-02-01

    The Raman spectroscopic analysis of a rare wall decoration in a church belltower, depicting the initials of couples married there in circular roundels over some 230 years, since 1777, has been undertaken prior to their impending restoration. The spectral data indicate that the red pigment is exclusively haematite which has been applied to plaster which exhibits the signatures variously of calcite, gypsum, anhydrite, calcium phosphate and dolomitic limestone; evidence of amorphous carbon is attributed to the deposition of soot from candle illumination, which has been recorded in historical documentation. The presence of biosignatures attributed to carotenoids in several samples is evidence of biological colonisation and potential deterioration which requires special treatment in the restoration strategies. The blackened areas near the upper edges of the wall decoration indicate carbon deposition and organic contamination. The latest addition to the decoration accomplished in 2008 shows that haematite has been used over a calcite ground. In earlier dated specimens, the presence of limewash is evident, which has only been partially converted into calcite by aerial attack from carbon dioxide in moist conditions.

  7. Spectroscopic properties and mechanisms of superbroadband lasing from fluorine(2)(+)** color centers in lithium fluoride

    NASA Astrophysics Data System (ADS)

    Jenkins, Neil Wayne

    2000-12-01

    A temperature-dependent spectroscopic analysis of the color center laser medium, LiF:F2+**, is presented. Special attention is devoted to the well-known thermal- and photo-stable F2 +** color center as well as a new F2+**- like color center, conclusively discovered in this work. The standard F2 +** color center is shown to have l0abs. = 615 nm and peak emission near l0ems. = 906 nm. This new F2+**-like color center is found to have a peak absorption near l0abs. = 812 nm and peak emission near l0ems. = 1080 nm. Justification for the association of this new center with F2+**-Iike color centers is explained in the text. Standard F2+** color centers have kinetics of fluorescence lifetime of τ13K = 32 ns, τ300 K = 21 ns, for a quantum efficiency of fluorescence, η = 66%. Concerning the new F2+**-like color center, the 13 K lifetime was found to be τ ~ 5 ns. We show that Alexandrite laser radiation can simultaneously excite the absorption bands of both F2 +**-like centers in their region of spectral overlap. The resulting emission from both centers is the mechanism responsible for the superbroadband range of tunability, ~800-1300 nm, from this laser medium at room temperature. By using the results of the spectroscopic analysis, theoretical calculations are performed to develop a superbroadband laser based on this active medium. A super broadband laser provides laser emission that coincides with nearly the entire fluorescence bands of the material. This type of laser is made possible with the use of a novel laser cavity described in the text. This superbroadband laser was successfully realized under 633 run excitation from a Raman shifted (D2) second harmonic output of a Q-switched, Nd:YAG laser. Comparison of the experimental results from the LIF:F2 +** superbroadband laser show good agreement with the theoretical calculations for both spectral output and temporal signatures. It is also shown that with further technological developments, this crystal is the heart of

  8. Arsenic in Ironite fertilizer: The absorption by hamsters and the chemical form

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

    Aposhian, M.M.; Koch, I.; Avram, M.D.

    2009-09-11

    We determined the gastrointestinal absorption of the arsenic in Ironite, a readily available fertilizer, for male hamsters (Golden Syrian), considered to be an excellent model for how the human processes inorganic arsenic. Urine and feces were collected after administering an aqueous suspension of Ironite by stomach tube. In addition, we studied the forms and oxidation states of arsenic in Ironite by synchrotron spectroscopic techniques. The absorption of the arsenic in Ironite (1-0-0) was 21.2% and the absorption relative to sodium arsenite was 31.0%. Our results using XANES spectra determinations indicate that Ironite contains scorodite (AsV) as well as previously reportedmore » arsenopyrite (As(-1)). Since the 1-0-0 Ironite is readily available for purchase, its risk assessment for children by professionals is recommended. This is especially important because it is used to fertilize large areas of grass in playgrounds and parks where children play. The absorption of the arsenic in it, the hand to mouth activity of children, and the potential of ground water contamination makes the use of 1-0-0 Ironite as a fertilizer a potential environmental hazard.« less

  9. High definition infrared spectroscopic imaging for lymph node histopathology.

    PubMed

    Leslie, L Suzanne; Wrobel, Tomasz P; Mayerich, David; Bindra, Snehal; Emmadi, Rajyasree; Bhargava, Rohit

    2015-01-01

    Chemical imaging is a rapidly emerging field in which molecular information within samples can be used to predict biological function and recognize disease without the use of stains or manual identification. In Fourier transform infrared (FT-IR) spectroscopic imaging, molecular absorption contrast provides a large signal relative to noise. Due to the long mid-IR wavelengths and sub-optimal instrument design, however, pixel sizes have historically been much larger than cells. This limits both the accuracy of the technique in identifying small regions, as well as the ability to visualize single cells. Here we obtain data with micron-sized sampling using a tabletop FT-IR instrument, and demonstrate that the high-definition (HD) data lead to accurate identification of multiple cells in lymph nodes that was not previously possible. Highly accurate recognition of eight distinct classes - naïve and memory B cells, T cells, erythrocytes, connective tissue, fibrovascular network, smooth muscle, and light and dark zone activated B cells was achieved in healthy, reactive, and malignant lymph node biopsies using a random forest classifier. The results demonstrate that cells currently identifiable only through immunohistochemical stains and cumbersome manual recognition of optical microscopy images can now be distinguished to a similar level through a single IR spectroscopic image from a lymph node biopsy.

  10. Carbon Dioxide Laser Absorption Spectrometer (CO2LAS) Aircraft Measurements of CO2

    NASA Technical Reports Server (NTRS)

    Christensen, Lance E.; Spiers, Gary D.; Menzies, Robert T.; Jacob, Joseph C.; Hyon, Jason

    2011-01-01

    The Jet Propulsion Laboratory Carbon Dioxide Laser Absorption Spectrometer (CO2LAS) utilizes Integrated Path Differential Absorption (IPDA) at 2.05 microns to obtain CO2 column mixing ratios weighted heavily in the boundary layer. CO2LAS employs a coherent detection receiver and continuous-wave Th:Ho:YLF laser transmitters with output powers around 100 milliwatts. An offset frequency-locking scheme coupled to an absolute frequency reference enables the frequencies of the online and offline lasers to be held to within 200 kHz of desired values. We describe results from 2009 field campaigns when CO2LAS flew on the Twin Otter. We also describe spectroscopic studies aimed at uncovering potential biases in lidar CO2 retrievals at 2.05 microns.

  11. Measurement and analysis of x-ray absorption in Al and MgF2 plasmas heated by Z-pinch radiation.

    PubMed

    Rochau, Gregory A; Bailey, J E; Macfarlane, J J

    2005-12-01

    High-power Z pinches on Sandia National Laboratories' Z facility can be used in a variety of experiments to radiatively heat samples placed some distance away from the Z-pinch plasma. In such experiments, the heating radiation spectrum is influenced by both the Z-pinch emission and the re-emission of radiation from the high-Z surfaces that make up the Z-pinch diode. To test the understanding of the amplitude and spectral distribution of the heating radiation, thin foils containing both Al and MgF2 were heated by a 100-130 TW Z pinch. The heating of these samples was studied through the ionization distribution in each material as measured by x-ray absorption spectra. The resulting plasma conditions are inferred from a least-squares comparison between the measured spectra and calculations of the Al and Mg 1s-->2p absorption over a large range of temperatures and densities. These plasma conditions are then compared to radiation-hydrodynamics simulations of the sample dynamics and are found to agree within 1sigma to the best-fit conditions. This agreement indicates that both the driving radiation spectrum and the heating of the Al and MgF2 samples is understood within the accuracy of the spectroscopic method.

  12. Spectroscopic, DFT and Z-scan supported investigation of dicyanoisophorone based push-pull NLOphoric styryl dyes

    NASA Astrophysics Data System (ADS)

    Erande, Yogesh; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, Isaac H.; Sekar, Nagaiyan

    2017-04-01

    The dicyanoisophorone acceptor based NLOphores with Intramolecular Charge Transfer (ICT) character are newly synthesised, characterised and explored for linear and non linear optical (NLO) property investigation. Strong ICT character of these D-π-A styryl NLOphores is established with support of emission solvatochromism, polarity functions and Generalised Mulliken Hush (GMH) analysis. First, second and third order polarizability of these NLOphores is investigated by spectroscopic and TDDFT computational approach using CAM/B3LYP-6-311 + g (d, p) method. BLA and BOA values of these chromophores are evaluated from ground and excited state optimized geometries and found that the respective structures are approaching towards cyanine limit. Third order nonlinear susceptibility (X(3)) along with nonlinear absorption coefficient (β) and nonlinear refraction (n2) are evaluated for these NLOphores using Z-scan experiment. All four chromophores exhibit large polarization anisotropy (Δα), first order hyperpolarizability (β0), second order hyperpolarizability (γ) and third order nonlinear susceptibility (X(3)). TGA analysis proved these NLOphores are stable up to 320 °C and hence can be used in device fabrication.

  13. Accurate spectroscopic redshift of the multiply lensed quasar PSOJ0147 from the Pan-STARRS survey

    NASA Astrophysics Data System (ADS)

    Lee, C.-H.

    2017-09-01

    Context. The gravitational lensing time delay method provides a one-step determination of the Hubble constant (H0) with an uncertainty level on par with the cosmic distance ladder method. However, to further investigate the nature of the dark energy, a H0 estimate down to 1% level is greatly needed. This requires dozens of strongly lensed quasars that are yet to be delivered by ongoing and forthcoming all-sky surveys. Aims: In this work we aim to determine the spectroscopic redshift of PSOJ0147, the first strongly lensed quasar candidate found in the Pan-STARRS survey. The main goal of our work is to derive an accurate redshift estimate of the background quasar for cosmography. Methods: To obtain timely spectroscopically follow-up, we took advantage of the fast-track service programme that is carried out by the Nordic Optical Telescope. Using a grism covering 3200-9600 Å, we identified prominent emission line features, such as Lyα, N V, O I, C II, Si IV, C IV, and [C III] in the spectra of the background quasar of the PSOJ0147 lens system. This enables us to determine accurately the redshift of the background quasar. Results: The spectrum of the background quasar exhibits prominent absorption features bluewards of the strong emission lines, such as Lyα, N V, and C IV. These blue absorption lines indicate that the background source is a broad absorption line (BAL) quasar. Unfortunately, the BAL features hamper an accurate determination of redshift using the above-mentioned strong emission lines. Nevertheless, we are able to determine a redshift of 2.341 ± 0.001 from three of the four lensed quasar images with the clean forbidden line [C III]. In addition, we also derive a maximum outflow velocity of 9800 km s-1 with the broad absorption features bluewards of the C IV emission line. This value of maximum outflow velocity is in good agreement with other BAL quasars.

  14. Spectroscopic, luminescent and laser properties of nanostructured CaF2:Tm materials

    NASA Astrophysics Data System (ADS)

    Lyapin, A. A.; Fedorov, P. P.; Garibin, E. A.; Malov, A. V.; Osiko, V. V.; Ryabochkina, P. A.; Ushakov, S. N.

    2013-08-01

    The laser quality transparent СаF2:Tm fluoride ceramics has been prepared by hot forming. Comparative study of absorption and emission spectra of СаF2:Tm (4 mol.% TmF3) ceramic and single crystal samples demonstrated that these materials possess almost identical spectroscopic properties. Laser oscillations of СаF2:Tm ceramics were obtained at 1898 nm under diode pumping, with the slope efficiency of 5.5%. Also, the continuous-wave (CW) laser have been obtained for СаF2:Tm single crystal at 1890 nm pumped by a diode laser was demonstrated.

  15. Spectroscopic properties of Er3+-doped fluorotellurite glasses containing various modifiers

    NASA Astrophysics Data System (ADS)

    Burtan-Gwizdała, Bożena; Reben, Manuela; Cisowski, Jan; Grelowska, Iwona; Yousef, El Sayed; Algarni, Hamed; Lisiecki, Radosław; Nosidlak, Natalia

    2017-11-01

    We have investigated the optical and spectroscopic properties of new Er3+-doped fluorotellurite glasses with the basic molar composition 75%TeO2-10%P2O5-10%ZnO-5%PbF2, modified by replacing 5%TeO2 by four various metal oxides, namely MgO, PbO, SrO and CdO. The ellipsometric data have provided a Sellmeier-type dispersion relation of the refractive index of the investigated glasses. The optical absorption edge has been described within the Urbach approach, while the absorption and fluorescence spectra have been analyzed in terms of the standard Judd-Ofelt theory along with the photoluminescence decay of the 4I13/2 and 4S3/2 levels of the Er3+ ion. The absorption and emission spectra of the 4I15/2 ↔ 4I13/2 infrared transition have been analyzed within the McCumber theory to yield the peak emission cross-section and figure of merit (FOM) for the amplifier gain. It appears that the glass containing MgO as a modifier is characterized by the largest FOM suggesting that the fluorotellurite matrix with this oxide can be a good novel host for Er3+ ion doping. Finally, we propose a new simple method to calculate the mean transition energy of the McCumber approach as the arithmetic average of the barycenter wavenumbers of absorption and emission spectra.

  16. Spectroscopic profiling and computational study of the binding of tschimgine: A natural monoterpene derivative, with calf thymus DNA

    NASA Astrophysics Data System (ADS)

    Khajeh, Masoumeh Ashrafi; Dehghan, Gholamreza; Dastmalchi, Siavoush; Shaghaghi, Masoomeh; Iranshahi, Mehrdad

    2018-03-01

    DNA is a major target for a number of anticancer substances. Interaction studies between small molecules and DNA are essential for rational drug designing to influence main biological processes and also introducing new probes for the assay of DNA. Tschimgine (TMG) is a monoterpene derivative with anticancer properties. In the present study we tried to elucidate the interaction of TMG with calf thymus DNA (CT-DNA) using different spectroscopic methods. UV-visible absorption spectrophotometry, fluorescence and circular dichroism (CD) spectroscopies as well as molecular docking study revealed formation of complex between TMG and CT-DNA. Binding constant (Kb) between TMG and DNA was 2.27 × 104 M- 1, that is comparable to groove binding agents. The fluorescence spectroscopic data revealed that the quenching mechanism of fluorescence of TMG by CT-DNA is static quenching. Thermodynamic parameters (ΔH < 0 and ΔS < 0) at different temperatures indicated that van der Waals forces and hydrogen bonds were involved in the binding process of TMG with CT-DNA. Competitive binding assay with methylene blue (MB) and Hoechst 33258 using fluorescence spectroscopy displayed that TMG possibly binds to the minor groove of CT-DNA. These observations were further confirmed by CD spectral analysis, viscosity measurements and molecular docking.

  17. Embedded spectroscopic fiber sensor for on-line arc-welding analysis.

    PubMed

    Mirapeix, Jesús; Cobo, Adolfo; Quintela, Antonio; López-Higuera, José-Miguel

    2007-06-01

    A new fiber sensor system designed for spectroscopic analysis and on-line quality assurance of arc-welding processes is presented here. Although several different approaches have been considered for the optical capture of plasma emission in arc-welding processes, they tend to be invasive and make use of optical devices such as collimators or photodiodes. The solution proposed here is based on the arrangement of an optical fiber, which is used at the same time as the optical capturing device and also to deliver the optical information to a spectrometer, embedded within an arc-welding torch. It will be demonstrated that, by using the shielding gas as a protection for the fiber end, the plasma light emission is efficiently collected, forming a sensor system completely transparent and noninvasive for the welding operator. The feasibility of the proposed sensor designed to be used as the input optics of a welding quality-assurance system based on plasma spectroscopy will be demonstrated by means of several welding tests.

  18. Spectroscopic investigations of novel pharmaceuticals: Stability and resonant interaction with laser beam

    NASA Astrophysics Data System (ADS)

    Smarandache, Adriana; Boni, Mihai; Andrei, Ionut Relu; Handzlik, Jadwiga; Kiec-Kononowicz, Katarzyna; Staicu, Angela; Pascu, Mihail-Lucian

    2017-09-01

    This paper presents data about photophysics of two novel thio-hydantoins that exhibit promising pharmaceutical properties in multidrug resistance control. Time stability studies are necessary to establish the proper use of these compounds in different applications. As for their administration as drugs, it is imperative to know their shelf life, as well as storage conditions. At the same time, laser induced modified properties of the two new compounds are valuable to further investigate their specific interactions with other materials, including biological targets. The two new thio-hydantoins under generic names SZ-2 and SZ-7 were prepared as solutions in dimethyl sulfoxide at different concentrations, as well as in deionised water. For the stability assay they were kept in various light/temperature conditions up to 60 days. The stability was estimates based on UV-vis absorption measurements. The samples in bulk shape were exposed different time intervals to laser radiation emitted at 266 nm as the fourth harmonic of a Nd:YAG laser. The resonant interaction of the studied compounds with laser beams was analysed through spectroscopic methods UV-vis and FTIR absorption, as well as laser induced fluorescence spectroscopy. As for stability assay, only solutions kept in dark at 4 °C have preserved the absorption characteristics, considering the cumulated measuring errors, less than one week. The vibrational changes that occur in their FTIR and modified fluorescence spectra upon laser beam exposure are also discussed. A result of the experimental analysis is that modifications are induced in molecular structures of the investigated compounds by resonant interaction with laser radiation. This fact evidences that the molecules are photoreactive and their characteristics might be shaped through controlled laser radiation exposure using appropriate protocols. This conclusion opens many opportunities both in the biomedical field, but also in other industrial activities

  19. Interaction of sodium benzoate with trypsin by spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Mu, Yue; Lin, Jing; Liu, Rutao

    2011-12-01

    The toxicity of sodium benzoate to trypsin was investigated by fluorescence spectroscopy, synchronous fluorescence spectroscopy, UV-visible absorption spectroscopy and circular dichroism (CD) spectroscopy under mimic physiological conditions. Sodium benzoate could unfold trypsin by decreasing the β-sheet structure, which leads to more exposure of internal amino acid groups and the obvious intrinsic fluorescence quenching with the rising concentration of sodium benzoate. The results of spectroscopic measurements indicated that sodium benzoate changed the internal microenvironment of trypsin and induced the alteration of the whole molecule, which were performed toxic effects on the organism. Trypsin and sodium benzoate interacted with each other to produce a substance by van der Waals forces and hydrogen bond, the model of which was shown by AutoDock software.

  20. Laser-Based Remote Sensing of Explosives by a Differential Absorption and Scattering Method

    NASA Astrophysics Data System (ADS)

    Ayrapetyan, V. S.

    2018-01-01

    A multifunctional IR parametric laser system is developed and tested for remote detection and identification of atmospheric gases, including explosive and chemically aggressive substances. Calculations and experimental studies of remote determination of the spectroscopic parameters of the best known explosive substances TNT, RDX, and PETN are carried out. The feasibility of high sensitivity detection ( 1 ppm) of these substances with the aid of a multifunctional IR parametric light source by differential absorption and scattering is demonstrated.

  1. Mini-DIAL system measurements coupled with multivariate data analysis to identify TIC and TIM simulants: preliminary absorption database analysis.

    NASA Astrophysics Data System (ADS)

    Gaudio, P.; Malizia, A.; Gelfusa, M.; Martinelli, E.; Di Natale, C.; Poggi, L. A.; Bellecci, C.

    2017-01-01

    Nowadays Toxic Industrial Components (TICs) and Toxic Industrial Materials (TIMs) are one of the most dangerous and diffuse vehicle of contamination in urban and industrial areas. The academic world together with the industrial and military one are working on innovative solutions to monitor the diffusion in atmosphere of such pollutants. In this phase the most common commercial sensors are based on “point detection” technology but it is clear that such instruments cannot satisfy the needs of the smart cities. The new challenge is developing stand-off systems to continuously monitor the atmosphere. Quantum Electronics and Plasma Physics (QEP) research group has a long experience in laser system development and has built two demonstrators based on DIAL (Differential Absorption of Light) technology could be able to identify chemical agents in atmosphere. In this work the authors will present one of those DIAL system, the miniaturized one, together with the preliminary results of an experimental campaign conducted on TICs and TIMs simulants in cell with aim of use the absorption database for the further atmospheric an analysis using the same DIAL system. The experimental results are analysed with standard multivariate data analysis technique as Principal Component Analysis (PCA) to develop a classification model aimed at identifying organic chemical compound in atmosphere. The preliminary results of absorption coefficients of some chemical compound are shown together pre PCA analysis.

  2. A wavelet analysis for the X-ray absorption spectra of molecules

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

    Penfold, T. J.; Ecole polytechnique Federale de Lausanne, Laboratoire de chimie et biochimie computationnelles, ISIC, FSB-BCH, CH-1015 Lausanne; SwissFEL, Paul Scherrer Inst, CH-5232 Villigen

    2013-01-07

    We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to distinguish between different scattering pathways at the same distance from the absorbing atom and between the contributions of single and multiple scattering events, making an unambiguous assignment of the fine structure oscillations for complex systems possible. We apply this to two previously studied transition metal complexes, namely iron hexacyanide in both its ferric and ferrous form, and a rheniummore » diimine complex, [ReX(CO){sub 3}(bpy)], where X = Br, Cl, or ethyl pyridine (Etpy). Our results demonstrate the potential advantages of using this approach and they highlight the importance of multiple scattering, and specifically the focusing phenomenon to the extended X-ray absorption fine structure (EXAFS) spectra of these complexes. We also shed light on the low sensitivity of the EXAFS spectrum to the Re-X scattering pathway.« less

  3. Spectroscopic ellipsometry study of N+ ion-implanted ethylene-norbornene films

    NASA Astrophysics Data System (ADS)

    Šiljegović, M.; Kačarević-Popović, Z. M.; Stchakovsky, M.; Radosavljević, A. N.; Korica, S.; Novaković, M.; Popović, M.

    2014-05-01

    The optical properties of 150 keV N+ implanted ethylene-norbornene (TOPAS 6017S-04) copolymer were investigated using phase modulated spectroscopic ellipsometry (PMSE) and ultraviolet-visible (UV-Vis) spectroscopy in the ranges of 0.6-6.5 eV and of 1.5-6.2 eV, respectively. The single-effective-oscillator model was used to fit the calculated data to the experimental ellipsometric spectra. The results show that the oscillator and dispersion energies decrease with increasing ion fluence up to 1015 cm-2, and then these parameters increase with further fluence increasing. Analysis of the UV-Vis absorption spectra revealed the presence of indirect electronic transitions with the band gap energy in the range of 1.3 to 2.8 eV. It was found that both the band gap energy and the energy width of the distribution of localized band tail states decrease, while the values of Tauc coefficient increase with increasing the ion fluence. From the ellipsometric data we found that the real part of the dielectric function increased about 7% after irradiation with 1015 cm-2, and decreased about 10% in samples modified with 1016 cm-2.

  4. Er-doped sesquioxides for 1.5-micron lasers - spectroscopic comparisons

    NASA Astrophysics Data System (ADS)

    Merkle, Larry D.; Ter-Gabrielyan, Nikolay

    2013-05-01

    Due to the favorable thermal properties of sesquioxides as hosts for rare earth laser ions, we have recently studied the spectroscopy of Er:Lu2O3 in the 1400-1700 nm wavelength range, and here report its comparison with our earlier results on Er:Y2O3 and Er:Sc2O3. These studies include absorption and fluorescence spectra, fluorescence lifetimes, and inference of absorption and stimulated emission cross sections, all as a function of temperature. At room temperature, optical absorption limits practical laser operation to wavelengths longer than about 1620 nm. In that spectral range, the strongest stimulated emission peak is that at 1665 nm in Er:Sc2O3, with an effective cross section considerably larger than those of Er:Y2O3 and Er:Lu2O3. At 77K, the absorption is weak enough for efficient laser operation at considerably shorter wavelengths, where there are peaks with much larger stimulated emission cross sections. The three hosts all have peaks near 1575-1580 nm with comparably strong cross sections. As we have reported earlier, it is possible to lase even shorter wavelengths efficiently at this temperature, in particular the line at 1558 nm in Er:Sc2O3. Our new spectroscopic studies of Er:Lu2O3 indicate that its corresponding peak, like that of Er:Sc2O3, has a less favorable ratio of stimulated emission to absorption cross sections. Reasons for the differences will be discussed. We conclude that for most operating scenarios, Er:Sc2O3 is the most promising of the Er-doped sesquioxides studied for laser operation around 1.5-1.6 microns.

  5. NGC 1866: First Spectroscopic Detection of Fast-rotating Stars in a Young LMC Cluster

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

    Dupree, A. K.; Dotter, A.; Johnson, C. I.

    High-resolution spectroscopic observations were taken of 29 extended main-sequence turnoff (eMSTO) stars in the young (∼200 Myr) Large Magellanic Cloud (LMC) cluster, NGC 1866, using the Michigan/ Magellan Fiber System and MSpec spectrograph on the Magellan -Clay 6.5 m telescope. These spectra reveal the first direct detection of rapidly rotating stars whose presence has only been inferred from photometric studies. The eMSTO stars exhibit H α emission (indicative of Be-star decretion disks), others have shallow broad H α absorption (consistent with rotation ≳150 km s{sup −1}), or deep H α core absorption signaling lower rotation velocities (≲150 km s{sup −1}).more » The spectra appear consistent with two populations of stars—one rapidly rotating, and the other, younger and slowly rotating.« less

  6. Electron Spin Resonance and optical absorption spectroscopic studies of manganese centers in aluminium lead borate glasses.

    PubMed

    SivaRamaiah, G; LakshmanaRao, J

    2012-12-01

    Electron Spin Resonance (ESR) and optical absorption studies of 5Al(2)O(3)+75H(3)BO(3)+(20-x)PbO+xMnSO(4) (where x=0.5, 1,1.5 and 2 mol% of MnSO(4)) glasses at room temperature have been studied. The ESR spectrum of all the glasses exhibits resonance signals with effective isotropic g values at ≈2.0, 3.3 and 4.3. The ESR resonance signal at isotropic g≈2.0 has been attributed to Mn(2+) centers in an octahedral symmetry. The ESR resonance signals at isotropic g≈3.3 and 4.3 have been attributed to the rhombic symmetry of the Mn(2+) ions. The zero-field splitting parameter (zfs) has been calculated from the intensities of the allowed hyperfine lines. The optical absorption spectrum exhibits an intense band in the visible region and it has been attributed to (5)E(g)→(5)T(2g) transition of Mn(3+)centers in an octahedral environment. The optical band gap and the Urbach energies have been calculated from the ultraviolet absorption edges. Copyright © 2012 Elsevier B.V. All rights reserved.

  7. Potential drug - nanosensor conjugates: Raman, infrared absorption, surface - enhanced Raman, and density functional theory investigations of indolic molecules

    NASA Astrophysics Data System (ADS)

    Pięta, Ewa; Paluszkiewicz, Czesława; Oćwieja, Magdalena; Kwiatek, Wojciech M.

    2017-05-01

    An extremely important aspect of planning cancer treatment is not only the drug efficiency but also a number of challenges associated with the side effects and control of this process. That is why it is worth paying attention to the promising potential of the gold nanoparticles combined with a compound treated as a potential drug. This work presents Raman (RS), infrared absorption (IR) and surface-enhanced Raman scattering (SERS) spectroscopic investigations of N-acetyl-5-methoxytryptamine (melatonin) and α-methyl-DL-tryptophan, regarding as anti breast cancer agents. The experimental spectroscopic analysis was supported by the quantum-chemical calculations based on the B3LYP hybrid density functional theory (DFT) at the B3LYP 6-311G(d,p) level of theory. The studied compounds were adsorbed onto two colloidal gold nanosensors synthesized by a chemical reduction method using sodium borohydride (SB) and trisodium citrate (TC), respectively. Its morphology characteristics were obtained using transmission electron microscopy (TEM). It has been suggested that the NH moiety from the aromatic ring, a well-known proton donor, causes the formation of hydrogen bonds with the negatively charged gold surface.

  8. A radially accessible tubular in situ X-ray cell for spatially resolved operando scattering and spectroscopic studies of electrochemical energy storage devices

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

    Liu, Hao; Allan, Phoebe K.; Borkiewicz, Olaf J.

    2016-09-16

    A tubularoperandoelectrochemical cell has been developed to allow spatially resolved X-ray scattering and spectroscopic measurements of individual cell components, or regions thereof, during device operation. These measurements are enabled by the tubular cell geometry, wherein the X-ray-transparent tube walls allow radial access for the incident and scattered/transmitted X-ray beam; by probing different depths within the electrode stack, the transformation of different components or regions can be resolved. The cell is compatible with a variety of synchrotron-based scattering, absorption and imaging methodologies. The reliability of the electrochemical cell and the quality of the resulting X-ray scattering and spectroscopic data are demonstratedmore » for two types of energy storage: the evolution of the distribution of the state of charge of an Li-ion battery electrode during cycling is documented using X-ray powder diffraction, and the redistribution of ions between two porous carbon electrodes in an electrochemical double-layer capacitor is documented using X-ray absorption near-edge spectroscopy.« less

  9. Lipid-associated Oral Delivery: Mechanisms and Analysis of Oral Absorption Enhancement

    PubMed Central

    Rezhdo, Oljora; Speciner, Lauren; Carrier, Rebecca L.

    2016-01-01

    The majority of newly discovered oral drugs are poorly water soluble, and co-administration with lipids has proven effective in significantly enhancing bioavailability of some compounds with low aqueous solubility. Yet, lipid-based delivery technologies have not been widely employed in commercial oral products. Lipids can impact drug transport and fate in the gastrointestinal (GI) tract through multiple mechanisms including enhancement of solubility and dissolution kinetics, enhancement of permeation through the intestinal mucosa, and triggering drug precipitation upon lipid emulsion depletion (e.g., by digestion). The effect of lipids on drug absorption is currently not quantitatively predictable, in part due to the multiple complex dynamic processes that can be impacted by lipids. Quantitative mechanistic analysis of the processes significant to lipid system function and overall impact on drug absorption can aid understanding of drug-lipid interactions in the GI tract and exploitation of such interactions to achieve optimal lipid-based drug delivery. In this review, we discuss the impact of co-delivered lipids and lipid digestion on drug dissolution, partitioning, and absorption in the context of the experimental tools and associated kinetic expressions used to study and model these processes. The potential benefit of a systems-based consideration of the concurrent multiple dynamic processes occurring upon co-dosing lipids and drugs to predict the impact of lipids on drug absorption and enable rational design of lipid-based delivery systems is presented. PMID:27520734

  10. Lipid-associated oral delivery: Mechanisms and analysis of oral absorption enhancement.

    PubMed

    Rezhdo, Oljora; Speciner, Lauren; Carrier, Rebecca

    2016-10-28

    The majority of newly discovered oral drugs are poorly water soluble, and co-administration with lipids has proven effective in significantly enhancing bioavailability of some compounds with low aqueous solubility. Yet, lipid-based delivery technologies have not been widely employed in commercial oral products. Lipids can impact drug transport and fate in the gastrointestinal (GI) tract through multiple mechanisms including enhancement of solubility and dissolution kinetics, enhancement of permeation through the intestinal mucosa, and triggering drug precipitation upon lipid emulsion depletion (e.g., by digestion). The effect of lipids on drug absorption is currently not quantitatively predictable, in part due to the multiple complex dynamic processes that can be impacted by lipids. Quantitative mechanistic analysis of the processes significant to lipid system function and overall impact on drug absorption can aid in the understanding of drug-lipid interactions in the GI tract and exploitation of such interactions to achieve optimal lipid-based drug delivery. In this review, we discuss the impact of co-delivered lipids and lipid digestion on drug dissolution, partitioning, and absorption in the context of the experimental tools and associated kinetic expressions used to study and model these processes. The potential benefit of a systems-based consideration of the concurrent multiple dynamic processes occurring upon co-dosing lipids and drugs to predict the impact of lipids on drug absorption and enable rational design of lipid-based delivery systems is presented. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. Waveguide-based electro-absorption modulator performance: comparative analysis

    NASA Astrophysics Data System (ADS)

    Amin, Rubab; Khurgin, Jacob B.; Sorger, Volker J.

    2018-06-01

    Electro-optic modulation is a key function for data communication. Given the vast amount of data handled, understanding the intricate physics and trade-offs of modulators on-chip allows revealing performance regimes not explored yet. Here we show a holistic performance analysis for waveguide-based electro-absorption modulators. Our approach centers around material properties revealing obtainable optical absorption leading to effective modal cross-section, and material broadening effects. Taken together both describe the modulator physical behavior entirely. We consider a plurality of material modulation classes to include two-level absorbers such as quantum dots, free carrier accumulation or depletion such as ITO or Silicon, two-dimensional electron gas in semiconductors such as quantum wells, Pauli blocking in Graphene, and excitons in two-dimensional atomic layered materials such as found in transition metal dichalcogendies. Our results show that reducing the modal area generally improves modulator performance defined by the amount of induced electrical charge, and hence the energy-per-bit function, required switching the signal. We find that broadening increases the amount of switching charge needed. While some material classes allow for reduced broadening such as quantum dots and 2-dimensional materials due to their reduced Coulomb screening leading to increased oscillator strengths, the sharpness of broadening is overshadowed by thermal effects independent of the material class. Further we find that plasmonics allows the switching charge and energy-per-bit function to be reduced by about one order of magnitude compared to bulk photonics. This analysis is aimed as a guide for the community to predict anticipated modulator performance based on both existing and emerging materials.

  12. Precise methane absorption measurements in the 1.64 μm spectral region for the MERLIN mission.

    PubMed

    Delahaye, T; Maxwell, S E; Reed, Z D; Lin, H; Hodges, J T; Sung, K; Devi, V M; Warneke, T; Spietz, P; Tran, H

    2016-06-27

    In this article we describe a high-precision laboratory measurement targeting the R(6) manifold of the 2 ν 3 band of 12 CH 4 . Accurate physical models of this absorption spectrum will be required by the Franco-German, Methane Remote Sensing LIDAR (MERLIN) space mission for retrievals of atmospheric methane. The analysis uses the Hartmann-Tran profile for modeling line shape and also includes line-mixing effects. To this end, six high-resolution and high signal-to-noise absorption spectra of air-broadened methane were recorded using a frequency-stabilized cavity ring-down spectroscopy apparatus. Sample conditions corresponded to room temperature and spanned total sample pressures of 40 hPa - 1013 hPa with methane molar fractions between 1 μmol mol -1 and 12 μmol mol -1 . All spectroscopic model parameters were simultaneously adjusted in a multispectrum nonlinear least-squares fit to the six measured spectra. Comparison of the fitted model to the measured spectra reveals the ability to calculate the room-temperature, methane absorption coefficient to better than 0.1% at the on-line position of the MERLIN mission. This is the first time that such fidelity has been reached in modeling methane absorption in the investigated spectral region, fulfilling the accuracy requirements of the MERLIN mission. We also found excellent agreement when comparing the present results with measurements obtained over different pressure conditions and using other laboratory techniques. Finally, we also evaluated the impact of these new spectral parameters on atmospheric transmissions spectra calculations.

  13. Precise methane absorption measurements in the 1.64 μm spectral region for the MERLIN mission

    PubMed Central

    Delahaye, T.; Maxwell, S.E.; Reed, Z.D.; Lin, H.; Hodges, J.T.; Sung, K.; Devi, V.M.; Warneke, T.; Spietz, P.; Tran, H.

    2016-01-01

    In this article we describe a high-precision laboratory measurement targeting the R(6) manifold of the 2ν3 band of 12CH4. Accurate physical models of this absorption spectrum will be required by the Franco-German, Methane Remote Sensing LIDAR (MERLIN) space mission for retrievals of atmospheric methane. The analysis uses the Hartmann-Tran profile for modeling line shape and also includes line-mixing effects. To this end, six high-resolution and high signal-to-noise absorption spectra of air-broadened methane were recorded using a frequency-stabilized cavity ring-down spectroscopy apparatus. Sample conditions corresponded to room temperature and spanned total sample pressures of 40 hPa – 1013 hPa with methane molar fractions between 1 μmol mol−1 and 12 μmol mol−1. All spectroscopic model parameters were simultaneously adjusted in a multispectrum nonlinear least-squares fit to the six measured spectra. Comparison of the fitted model to the measured spectra reveals the ability to calculate the room-temperature, methane absorption coefficient to better than 0.1% at the on-line position of the MERLIN mission. This is the first time that such fidelity has been reached in modeling methane absorption in the investigated spectral region, fulfilling the accuracy requirements of the MERLIN mission. We also found excellent agreement when comparing the present results with measurements obtained over different pressure conditions and using other laboratory techniques. Finally, we also evaluated the impact of these new spectral parameters on atmospheric transmissions spectra calculations. PMID:27551656

  14. X-ray absorption spectroscopy of aluminum z-pinch plasma with tungsten backlighter planar wire array source.

    PubMed

    Osborne, G C; Kantsyrev, V L; Safronova, A S; Esaulov, A A; Weller, M E; Shrestha, I; Shlyaptseva, V V; Ouart, N D

    2012-10-01

    Absorption features from K-shell aluminum z-pinch plasmas have recently been studied on Zebra, the 1.7 MA pulse power generator at the Nevada Terawatt Facility. In particular, tungsten plasma has been used as a semi-backlighter source in the generation of aluminum K-shell absorption spectra by placing a single Al wire at or near the end of a single planar W array. All spectroscopic experimental results were recorded using a time-integrated, spatially resolved convex potassium hydrogen phthalate (KAP) crystal spectrometer. Other diagnostics used to study these plasmas included x-ray detectors, optical imaging, laser shadowgraphy, and time-gated and time-integrated x-ray pinhole imagers. Through comparisons with previous publications, Al K-shell absorption lines are shown to be from much lower electron temperature (∼10-40 eV) plasmas than emission spectra (∼350-500 eV).

  15. Studies on the binding behavior of prodigiosin with bovine hemoglobin by multi-spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Tang, Jing; Yang, Chao; Zhou, Lin; Ma, Fei; Liu, Shuchao; Wei, Shaohua; Zhou, Jiahong; Zhou, Yanhuai

    2012-10-01

    In this article, the interaction mechanism of prodigiosin (PG) with bovine hemoglobin (BHb) is studied in detail using various spectroscopic technologies. UV-vis absorption and fluorescence spectra demonstrate the interaction process. The Stern-Volmer plot and the time-resolved fluorescence study suggest the quenching mechanism of fluorescence of BHb by PG is a static quenching procedure, and the hydrophobic interactions play a major role in binding of PG to BHb. Furthermore, synchronous fluorescence studies, Fourier transform infrared (FTIR) and circular dichroism (CD) spectra reveal that the conformation of BHb is changed after conjugation with PG.

  16. Theoretical studies of spectroscopic problems of importance for atmospheric radiation measurements

    NASA Technical Reports Server (NTRS)

    Tipping, Richard H.

    1994-01-01

    Many of the instruments used to deduce the physical parameters of the Earth's atmosphere necessary for climate studies or for pollution monitoring (for instance, temperature versus pressure or number densities of trace molecules) rely on the existence of accurate spectroscopic data and an understanding of the physical processes responsible for the absorption or emission of radiation. During the summer, research was either continued or begun on three distinct problems: (1) an improved theoretical framework for the calculation of the far-wing absorption of allowed spectral lines; (2) a refinement of the calculation of the collision-induced fundamental spectrum of N2; and (3) an investigation of possible line-mixing effects in the fundamental spectrum of CH4. Progress in these three areas is summarized below. During the past few years, we have developed a theoretical framework for the calculation of the absorption of radiation by the far wings of spectral lines. Such absorption due to water vapor plays a crucial role in the greenhouse effect as well as limiting the retrieval of temperature profiles from satellite data. Several improvements in the theory have been made and the results are being prepared for publication. Last year we published results for the theoretical calculation of the absorption of radiation due to the dipoles induced during binary collisions of N2 molecules using independently measured molecular parameters; the results were in reasonable agreement with experimental data. However, recent measurements have revealed new fine structure that has been attributed to line-mixing effects. We do not think that this is correct, rather that the structure results from short-range anisotropic dipoles. We are in the process of including this refinement in our theoretical calculation in order to compare with the new experimental data. Subtle changes in the spectra of CH4 measured by researchers at Langley have also been attributed to line-mixing effects. By

  17. High-resolution optical measurements of atmospheric winds from space. I - Lower atmosphere molecular absorption

    NASA Technical Reports Server (NTRS)

    Hays, P. B.

    1982-01-01

    A high-resolution spectroscopic technique, analogous to that used in the thermosphere to measure the vector wind fields in the upper troposphere and stratosphere, is described which uses narrow features in the spectrum of light scattered from the earth's lower atmosphere to provide Doppler information on atmospheric scattering and absorption. It is demonstrated that vector winds can be measured from a satellite throughout the lower atmosphere, using a multiple-etalon Fabry-Perot interferometer of modest aperture. It is found that molecular oxygen and water vapor absorption lines in the spectrum of sunlight scattered by the atmosphere are Doppler-shifted by the line of sight wind, so that they may be used to monitor the global wind systems in the upper troposphere and stratosphere.

  18. [Spectroscopic characteristics of novel Psidium meroterpenoids isolated from guava leaves].

    PubMed

    Ouyang, Wen; Zhu, Xiao-ai; Liu, Xiao-juan; Yie, Shu-min; Zhao, Litchao; Su, Lei; Cao, Yong

    2015-07-01

    Recently, novel Psidium meroterpenoids were reported in the guava leaves. According to careful analysis of the spectral data of literatures, the spectroscopic characteristics and biosynthetic pathway of Psidium meroterpenoids were summarized in this paper. The results showed that Psidium meroterpenoids had distinct spectroscopic features and reasonable biosynthetic routines, however the number order of carbon atoms was not consistent in the reported literatures. It was concluded that Psidium meroterpenoids were the characteristic chemical constituents of Psidium guajava Linn.

  19. Determination of gold nanoparticle shape from absorption spectroscopy and ellipsometry

    NASA Astrophysics Data System (ADS)

    Battie, Yann; Izquierdo-Lorenzo, Irene; Resano-Garcia, Amandine; Naciri, Aotmane En; Akil, Suzanna; Adam, Pierre Michel; Jradi, Safi

    2017-11-01

    A new methodology is developed to determine the shape distribution of gold nanoparticles (NPs) from optical spectroscopic measurements. Indeed, the morphology of Au colloids is deduced by fitting their absorption spectra with an effective medium theory which takes into account the nanoparticle shape distribution. The same procedure is applied to ellipsometric measurements recorded on photoresist films which contain Au NPs. Three spaces (L2, r2, P2) are introduced to interpret the NPs shape distribution. In the P2 space, the sphericity, the prolacity and the oblacity estimators are proposed to quantify the shape of NPs. The r2 space enables the determination of the NP aspect ratio distribution. The distributions determined from optical spectroscopy were found to be in very good agreement with the shape distributions obtained by transmission electron microscopy. We found that fitting absorption or ellipsometric spectra with an adequate effective medium theory, provides a robust tool for measuring the shape and concentration of metallic NPs.

  20. Optical gradients in a-Si:H thin films detected using real-time spectroscopic ellipsometry with virtual interface analysis

    NASA Astrophysics Data System (ADS)

    Junda, Maxwell M.; Karki Gautam, Laxmi; Collins, Robert W.; Podraza, Nikolas J.

    2018-04-01

    Virtual interface analysis (VIA) is applied to real time spectroscopic ellipsometry measurements taken during the growth of hydrogenated amorphous silicon (a-Si:H) thin films using various hydrogen dilutions of precursor gases and on different substrates during plasma enhanced chemical vapor deposition. A procedure is developed for optimizing VIA model configurations by adjusting sampling depth into the film and the analyzed spectral range such that model fits with the lowest possible error function are achieved. The optimal VIA configurations are found to be different depending on hydrogen dilution, substrate composition, and instantaneous film thickness. A depth profile in the optical properties of the films is then extracted that results from a variation in an optical absorption broadening parameter in a parametric a-Si:H model as a function of film thickness during deposition. Previously identified relationships are used linking this broadening parameter to the overall shape of the optical properties. This parameter is observed to converge after about 2000-3000 Å of accumulated thickness in all layers, implying that similar order in the a-Si:H network can be reached after sufficient thicknesses. In the early stages of growth, however, significant variations in broadening resulting from substrate- and processing-induced order are detected and tracked as a function of bulk layer thickness yielding an optical property depth profile in the final film. The best results are achieved with the simplest film-on-substrate structures while limitations are identified in cases where films have been deposited on more complex substrate structures.

  1. Infrared spectroscopic imaging for noninvasive detection of latent fingerprints.

    PubMed

    Crane, Nicole J; Bartick, Edward G; Perlman, Rebecca Schwartz; Huffman, Scott

    2007-01-01

    The capability of Fourier transform infrared (FTIR) spectroscopic imaging to provide detailed images of unprocessed latent fingerprints while also preserving important trace evidence is demonstrated. Unprocessed fingerprints were developed on various porous and nonporous substrates. Data-processing methods used to extract the latent fingerprint ridge pattern from the background material included basic infrared spectroscopic band intensities, addition and subtraction of band intensity measurements, principal components analysis (PCA) and calculation of second derivative band intensities, as well as combinations of these various techniques. Additionally, trace evidence within the fingerprints was recovered and identified.

  2. A quantitative evaluation of spurious results in the infrared spectroscopic measurement of CO2 isotope ratios

    NASA Astrophysics Data System (ADS)

    Mansfield, C. D.; Rutt, H. N.

    2002-02-01

    The possible generation of spurious results, arising from the application of infrared spectroscopic techniques to the measurement of carbon isotope ratios in breath, due to coincident absorption bands has been re-examined. An earlier investigation, which approached the problem qualitatively, fulfilled its aspirations in providing an unambiguous assurance that 13C16O2/12C16O2 ratios can be confidently measured for isotopic breath tests using instruments based on infrared absorption. Although this conclusion still stands, subsequent quantitative investigation has revealed an important exception that necessitates a strict adherence to sample collection protocol. The results show that concentrations and decay rates of the coincident breath trace compounds acetonitrile and carbon monoxide, found in the breath sample of a heavy smoker, can produce spurious results. Hence, findings from this investigation justify the concern that breath trace compounds present a risk to the accurate measurement of carbon isotope ratios in breath when using broadband, non-dispersive, ground state absorption infrared spectroscopy. It provides recommendations on the length of smoking abstention required to avoid generation of spurious results and also reaffirms, through quantitative argument, the validity of using infrared absorption spectroscopy to measure CO2 isotope ratios in breath.

  3. A broadband Tm/Ho-doped fiber laser tunable from 1.8 to 2.09 µm for intracavity absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Fjodorow, Peter; Hellmig, Ortwin; Baev, Valery M.

    2018-04-01

    A broadband tunable Tm/Ho-doped fiber laser is developed for sensitive in situ measurements of intracavity absorption spectra in the spectral range of 4780-5560 cm-1. This spectral range includes an atmospheric transmission window enabling sensitive measurements of various species. The spectral bandwidth of laser emission varies from 20 to 60 cm-1 and is well suitable for multicomponent spectroscopy. The sensitivity achieved in cw operation corresponds to an effective absorption path length of L eff = 20 km, with a spectral noise of less than 1%. The spectroscopic system is applied for measurements of absorption spectra of H2O, NH3 and for simultaneous in situ detection of three isotopes of CO2 in human breath, which is important for medical diagnostics procedures.

  4. Spectroscopic investigations on the interaction of thioacetamide with ZnO quantum dots and application for its fluorescence sensing

    NASA Astrophysics Data System (ADS)

    Saha, Dipika; Negi, Devendra P. S.

    2018-01-01

    The purpose of the present work was to develop a method for the sensing of thioacetamide by using spectroscopic techniques. Thioacetamide is a carcinogen and it is important to detect its presence in food-stuffs. Semiconductor quantum dots are frequently employed as sensing probes since their absorption and fluorescence properties are highly sensitive to the interaction with substrates present in the solution. In the present work, the interaction between thioacetamide and ZnO quantum dots has been investigated by using UV-visible, fluorescence and infrared spectroscopy. Besides, dynamic light scattering (DLS) has also been utilized for the interaction studies. UV-visible absorption studies indicated the bonding of the lone pair of sulphur atom of thioacetamide with the surface of the semiconductor. The fluorescence band of the ZnO quantum dots was found to be quenched in the presence of micromolar concentrations of thioacetamide. The quenching was found to follow the Stern-Volmer relationship. The Stern-Volmer constant was evaluated to be 1.20 × 105 M- 1. Infrared spectroscopic measurements indicated the participation of the sbnd NH2 group and the sulphur atom of thioacetamide in bonding with the surface of the ZnO quantum dots. DLS measurements indicated that the surface charge of the semiconductor was shielded by the thioacetamide molecules.

  5. Experimental and theoretical investigations on spectroscopic properties of the imidazole-fused phenanthroline and its derivatives

    NASA Astrophysics Data System (ADS)

    Zhong, Rongfeng; Xu, Shengxian; Wang, Jinglan; Zhao, Feng; Xia, Hongying; Wang, Yibo

    2016-05-01

    Two phenanthroline derivatives, 1H-imidazo[4,5-f][1,10]phenanthroline (imPhen) and 2-(9H-fluoren-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (Flu-imPhen), have been synthesized and characterized and the corresponding absorption and emission spectroscopic properties have been studied in CH2Cl2 solution. The imPhen exhibits the main two absorption bands at 282 nm and 229 nm and these bands are assigned as the typical π → π*(Phen) state. In addition, the weak absorption bands at 313 nm associated with a shoulder near 302 nm were assigned to the π → π*(Phen) state with partial charge transfer (CT) character. A similar absorption spectra are observed in the case of the Flu-imPhen in the region of 200-300 nm, while the region of 300-400 nm of the spectra are dominated by the characteristic π → π* transition of the fluorene moiety. imPhen shows the typical ligand-centered 1π → π* emission, while Flu-imPhen emits from the mixed 1π → π*/CT states. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of these ligands studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states.

  6. Spectroscopic Studies of Carotenoid-to-Bacteriochlorophyll Energy Transfer in LHRC Photosynthetic Complex from Roseiflexus castenholzii

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

    Niedzwiedzki, Dariusz; Collins, Aaron M.; LaFountain, Amy M.

    Carotenoids present in the photosynthetic light-harvesting reaction center (LHRC) complex from chlorosome lacking filamentous anoxygenic phototroph, Roseiflexus castenholzii were purified and characterized for their photochemical properties. The LHRC from anaerobically grown cells contains five different carotenoids, methoxy-keto-myxocoxanthin, γ-carotene, and its three derivatives, whereas the LHRC from aerobically grown cells contains only three carotenoid pigments with methoxy-keto-myxocoxanthin being the dominant one. The spectroscopic properties and dynamics of excited singlet states of the carotenoids were studied by steady-state absorption, fluorescence and ultrafast time-resolved optical spectroscopy in organic solvent and in the intact LHRC complex. Time-resolved transient absorption spectroscopy performed in the near-infraredmore » (NIR) on purified carotenoids combined with steady-state absorption spectroscopy led to the precise determination of values of the energies of the S 1(2 1A g -) excited state. Global and single wavelength fitting of the ultrafast spectral and temporal data sets of the carotenoids in solvents and in the LHRC revealed the pathways of de-excitation of the carotenoid excited states.« less

  7. The water vapour continuum in near-infrared windows - Current understanding and prospects for its inclusion in spectroscopic databases

    NASA Astrophysics Data System (ADS)

    Shine, Keith P.; Campargue, Alain; Mondelain, Didier; McPheat, Robert A.; Ptashnik, Igor V.; Weidmann, Damien

    2016-09-01

    Spectroscopic catalogues, such as GEISA and HITRAN, do not yet include information on the water vapour continuum that pervades visible, infrared and microwave spectral regions. This is partly because, in some spectral regions, there are rather few laboratory measurements in conditions close to those in the Earth's atmosphere; hence understanding of the characteristics of the continuum absorption is still emerging. This is particularly so in the near-infrared and visible, where there has been renewed interest and activity in recent years. In this paper we present a critical review focusing on recent laboratory measurements in two near-infrared window regions (centred on 4700 and 6300 cm-1) and include reference to the window centred on 2600 cm-1 where more measurements have been reported. The rather few available measurements, have used Fourier transform spectroscopy (FTS), cavity ring down spectroscopy, optical-feedback - cavity enhanced laser spectroscopy and, in very narrow regions, calorimetric interferometry. These systems have different advantages and disadvantages. Fourier Transform Spectroscopy can measure the continuum across both these and neighbouring windows; by contrast, the cavity laser techniques are limited to fewer wavenumbers, but have a much higher inherent sensitivity. The available results present a diverse view of the characteristics of continuum absorption, with differences in continuum strength exceeding a factor of 10 in the cores of these windows. In individual windows, the temperature dependence of the water vapour self-continuum differs significantly in the few sets of measurements that allow an analysis. The available data also indicate that the temperature dependence differs significantly between different near-infrared windows. These pioneering measurements provide an impetus for further measurements. Improvements and/or extensions in existing techniques would aid progress to a full characterisation of the continuum - as an example, we

  8. Spatially Resolved Far-Infrared Spectroscopic Analysis of Planetary Nebulae

    NASA Astrophysics Data System (ADS)

    Rattray, Rebecca; Ueta, Toshiya

    2015-01-01

    Planetary Nebulae (PNs) are late-life intermediate-mass (1-8 solar mass) stars that have shed their outer layers. A wide variety of morphologies and physical conditions is seen in PNs, but a complete understanding of what causes these various conditions is still needed. Spatially resolved far-infrared spectroscopic analysis has been performed on 11 targets using both PACS and SPIRE instruments on the Herschel Space Observatory as part of the Herschel Planetary Nebula Survey (HerPlaNS). Far-IR lines probe the ionized parts of the nebulae and suffer less extinction than optical lines, so observations in the far-IR are critical to our complete understanding of PNs. Because PNs are extended objects, the spectral mapping capabilities of both PACS and SPIRE allow us to better understand the spatial variations of the objects by tracking line strengths as a function of location within the nebula. The far-IR lines detected in this study can be used as tracers of electron density and electron temperature which are critical parameters in radiative transfer modeling of PNs. Information on atomic, ionic, and molecular lines identified in these 11 targets will be presented.

  9. Spatial pattern separation of chemicals and frequency-independent components by terahertz spectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Watanabe, Yuuki; Kawase, Kodo; Ikari, Tomofumi; Ito, Hiromasa; Ishikawa, Youichi; Minamide, Hiroaki

    2003-10-01

    We separated the component spatial patterns of frequency-dependent absorption in chemicals and frequency-independent components such as plastic, paper, and measurement noise in terahertz (THz) spectroscopic images, using known spectral curves. Our measurement system, which uses a widely tunable coherent THz-wave parametric oscillator source, can image at a specific frequency in the range 1-2 THz. The component patterns of chemicals can easily be extracted by use of the frequency-independent components. This method could be successfully used for nondestructive inspection for the detection of illegal drugs and devices of bioterrorism concealed, e.g., inside mail and packages.

  10. A spectroscopic transfer standard for accurate atmospheric CO measurements

    NASA Astrophysics Data System (ADS)

    Nwaboh, Javis A.; Li, Gang; Serdyukov, Anton; Werhahn, Olav; Ebert, Volker

    2016-04-01

    Atmospheric carbon monoxide (CO) is a precursor of essential climate variables and has an indirect effect for enhancing global warming. Accurate and reliable measurements of atmospheric CO concentration are becoming indispensable. WMO-GAW reports states a compatibility goal of ±2 ppb for atmospheric CO concentration measurements. Therefore, the EMRP-HIGHGAS (European metrology research program - high-impact greenhouse gases) project aims at developing spectroscopic transfer standards for CO concentration measurements to meet this goal. A spectroscopic transfer standard would provide results that are directly traceable to the SI, can be very useful for calibration of devices operating in the field, and could complement classical gas standards in the field where calibration gas mixtures in bottles often are not accurate, available or stable enough [1][2]. Here, we present our new direct tunable diode laser absorption spectroscopy (dTDLAS) sensor capable of performing absolute ("calibration free") CO concentration measurements, and being operated as a spectroscopic transfer standard. To achieve the compatibility goal stated by WMO for CO concentration measurements and ensure the traceability of the final concentration results, traceable spectral line data especially line intensities with appropriate uncertainties are needed. Therefore, we utilize our new high-resolution Fourier-transform infrared (FTIR) spectroscopy CO line data for the 2-0 band, with significantly reduced uncertainties, for the dTDLAS data evaluation. Further, we demonstrate the capability of our sensor for atmospheric CO measurements, discuss uncertainty calculation following the guide to the expression of uncertainty in measurement (GUM) principles and show that CO concentrations derived using the sensor, based on the TILSAM (traceable infrared laser spectroscopic amount fraction measurement) method, are in excellent agreement with gravimetric values. Acknowledgement Parts of this work have been

  11. Spectroscopic detection, characterization and dynamics of free radicals relevant to combustion processes

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

    Miller, Terry

    2015-06-04

    Combustion chemistry is enormously complex. The chemical mechanisms involve a multitude of elementary reaction steps and a comparable number of reactive intermediates, many of which are free radicals. Computer simulations based upon these mechanisms are limited by the validity of the mechanisms and the parameters characterizing the properties of the intermediates and their reactivity. Spectroscopy can provide data for sensitive and selective diagnostics to follow their reactions. Spectroscopic analysis also provides detailed parameters characterizing the properties of these intermediates. These parameters serve as experimental gold standards to benchmark predictions of these properties from large-scale, electronic structure calculations. This work hasmore » demonstrated the unique capabilities of near-infrared cavity ringdown spectroscopy (NIR CRDS) to identify, characterize and monitor intermediates of key importance in complex chemical reactions. Our studies have focussed on the large family of organic peroxy radicals which are arguably themost important intermediates in combustion chemistry and many other reactions involving the oxidation of organic compounds. Our spectroscopic studies have shown that the NIR Ã - ˜X electronic spectra of the peroxy radicals allows one to differentiate among chemical species in the organic peroxy family and also determine their isomeric and conformic structure in many cases. We have clearly demonstrated this capability on saturated and unsaturated peroxy radicals and β-hydroxy peroxy radicals. In addition we have developed a unique dual wavelength CRDS apparatus specifically for the purpose of measuring absolute absorption cross section and following the reaction of chemical intermediates. The utility of the apparatus has been demonstrated by measuring the cross-section and self-reaction rate constant for ethyl peroxy.« less

  12. Assessment of role of iron ions on the physical and spectroscopic properties of multi-component Na2O-PbO-Bi2O3-SiO2 glass ceramics

    NASA Astrophysics Data System (ADS)

    Rao, M. V. Sambasiva; Kumar, A. Suneel; Ram, G. Chinna; Tirupataiah, Ch.; Rao, D. Krishna

    2018-01-01

    Multi-component glass ceramics composition Na2O-PbO-Bi2O3-SiO2 doped with different concentrations of Fe2O3 as nucleating agent were characterised by XRD, SEM (scanning electron microscope) and DTA (differential thermal analysis) techniques. Optical absorption, EPR, FTIR and Raman studies are also carried out on these glass ceramics. Absorption bands observed at about 457, 489, 678 and 820 nm are the characteristics of Fe3+ ions whereas the band observed at about 964 nm is due to Fe2+ ions. EPR studies suggested that Fe3+ ions entered in the lattice as tetragonally distorted octahedral symmetry or rhombic sites at low concentration of Fe2O3, whereas at higher concentration of Fe2O3 (beyond 1 mol%), the super exchange type of interactions between multivalency iron ions begin to dominate. FTIR and Raman spectra have revealed the behaviour of various structural units in the glass ceramic matrix. The analysis of these spectroscopic studies indicates that iron ions do exist in Fe3+ and Fe2+ state.

  13. Interaction of sodium benzoate with trypsin by spectroscopic techniques.

    PubMed

    Mu, Yue; Lin, Jing; Liu, Rutao

    2011-12-01

    The toxicity of sodium benzoate to trypsin was investigated by fluorescence spectroscopy, synchronous fluorescence spectroscopy, UV-visible absorption spectroscopy and circular dichroism (CD) spectroscopy under mimic physiological conditions. Sodium benzoate could unfold trypsin by decreasing the β-sheet structure, which leads to more exposure of internal amino acid groups and the obvious intrinsic fluorescence quenching with the rising concentration of sodium benzoate. The results of spectroscopic measurements indicated that sodium benzoate changed the internal microenvironment of trypsin and induced the alteration of the whole molecule, which were performed toxic effects on the organism. Trypsin and sodium benzoate interacted with each other to produce a substance by van der Waals forces and hydrogen bond, the model of which was shown by AutoDock software. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Single-Shot MR Spectroscopic Imaging with Partial Parallel Imaging

    PubMed Central

    Posse, Stefan; Otazo, Ricardo; Tsai, Shang-Yueh; Yoshimoto, Akio Ernesto; Lin, Fa-Hsuan

    2010-01-01

    An MR spectroscopic imaging (MRSI) pulse sequence based on Proton-Echo-Planar-Spectroscopic-Imaging (PEPSI) is introduced that measures 2-dimensional metabolite maps in a single excitation. Echo-planar spatial-spectral encoding was combined with interleaved phase encoding and parallel imaging using SENSE to reconstruct absorption mode spectra. The symmetrical k-space trajectory compensates phase errors due to convolution of spatial and spectral encoding. Single-shot MRSI at short TE was evaluated in phantoms and in vivo on a 3 T whole body scanner equipped with 12-channel array coil. Four-step interleaved phase encoding and 4-fold SENSE acceleration were used to encode a 16×16 spatial matrix with 390 Hz spectral width. Comparison with conventional PEPSI and PEPSI with 4-fold SENSE acceleration demonstrated comparable sensitivity per unit time when taking into account g-factor related noise increases and differences in sampling efficiency. LCModel fitting enabled quantification of Inositol, Choline, Creatine and NAA in vivo with concentration values in the ranges measured with conventional PEPSI and SENSE-accelerated PEPSI. Cramer-Rao lower bounds were comparable to those obtained with conventional SENSE-accelerated PEPSI at the same voxel size and measurement time. This single-shot MRSI method is therefore suitable for applications that require high temporal resolution to monitor temporal dynamics or to reduce sensitivity to tissue movement. PMID:19097245

  15. Broadband spectroscopic sensor for real-time monitoring of industrial SO(2) emissions.

    PubMed

    Xu, Feng; Zhang, Yungang; Somesfalean, Gabriel; Wang, Huashan; Wu, Shaohua; Zhang, Zhiguo

    2007-05-01

    A spectroscopic system for continuous real-time monitoring of SO(2) concentrations in industrial emissions was developed. The sensor is well suited for field applications due to simple and compact instrumental design, and robust data evaluation based on ultraviolet broadband absorption without the use of any calibration cell. The sensor has a detection limit of 1 ppm, and was employed both for gas-flow simulations with and without suspended particles, and for in situ measurement of SO(2) concentrations in the flue gas emitted from an industrial coal-fired boiler. The price/performance ratio of the instrument is expected to be superior to other comparable real-time monitoring systems.

  16. High performance direct absorption spectroscopy of pure and binary mixture hydrocarbon gases in the 6-11 μm range

    NASA Astrophysics Data System (ADS)

    Heinrich, Robert; Popescu, Alexandru; Hangauer, Andreas; Strzoda, Rainer; Höfling, Sven

    2017-08-01

    The availability of accurate and fast hydrocarbon analyzers, capable of real-time operation while enabling feedback-loops, would lead to a paradigm change in the petro-chemical industry. Primarily gas chromatographs measure the composition of hydrocarbon process streams. Due to sophisticated gas sampling, these analyzers are limited in response time. As hydrocarbons absorb in the mid-infrared spectral range, the employment of fast spectroscopic systems is highly attractive due to significantly reduced maintenance costs and the capability to setup real-time process control. New developments in mid-infrared laser systems pave the way for the development of high-performance analyzers provided that accurate spectral models are available for multi-species detection. In order to overcome current deficiencies in the availability of spectroscopic data, we developed a laser-based setup covering the 6-11 μm wavelength range. The presented system is designated as laboratory reference system. Its spectral accuracy is at least 6.6× 10^{-3} cm^{-1} with a precision of 3× 10^{-3} cm^{-1}. With a "per point" minimum detectable absorption of 1.3× 10^{-3} cm^{-1} Hz^{{-}{1/2}} it allows us to perform systematic measurements of hydrocarbon spectra of the first 7 alkanes under conditions which are not tabulated in spectroscopic database. We exemplify the system performance with measured direct absorption spectra of methane, propane, iso-butane, and a mixture of methane and propane.

  17. Measurement and analysis of x-ray absorption in Al and MgF2 plasmas heated by Z-pinch radiation.

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

    MacFarlane, Joseph John; Rochau, Gregory Alan; Bailey, James E.

    2005-06-01

    High-power Z pinches on Sandia National Laboratories Z facility can be used in a variety of experiments to radiatively heat samples placed some distance away from the Z-pinch plasma. In such experiments, the heating radiation spectrum is influenced by both the Z-pinch emission and the re-emission of radiation from the high-Z surfaces that make up the Z-pinch diode. To test the understanding of the amplitude and spectral distribution of the heating radiation, thin foils containing both Al and MgF{sub 2} were heated by a 100-130 TW Z pinch. The heating of these samples was studied through the ionization distribution inmore » each material as measured by x-ray absorption spectra. The resulting plasma conditions are inferred from a least-squares comparison between the measured spectra and calculations of the Al and Mg 1s {yields} 2p absorption over a large range of temperatures and densities. These plasma conditions are then compared to radiation-hydrodynamics simulations of the sample dynamics and are found to agree within 1{sigma} to the best-fit conditions. This agreement indicates that both the driving radiation spectrum and the heating of the Al and MgF{sub 2} samples is understood within the accuracy of the spectroscopic method.« less

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

    PubMed

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

    2015-04-15

    Three commercially available vibrational spectroscopic techniques, including Raman, Fourier transform near infrared reflectance (FT-NIR), and Fourier transform infrared (FTIR) were evaluated to help users determine the spectroscopic method best suitable for aflatoxin analysis in maize (Zea mays L.) grain based on their relative efficiency and predictive ability. Spectral differences of Raman and FTIR spectra were more marked and pronounced among aflatoxin contamination groups than those of FT-NIR spectra. From the observations and findings in our current and previous studies, Raman and FTIR spectroscopic methods are superior to FT-NIR method in terms of predictive power and model performance for aflatoxin analysis and they are equally effective and accurate in predicting aflatoxin concentration in maize. The present study is considered as the first attempt to assess how spectroscopic techniques with different physical processes can influence and improve accuracy and reliability for rapid screening of aflatoxin contaminated maize samples. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. High-definition Fourier transform infrared spectroscopic imaging of prostate tissue

    NASA Astrophysics Data System (ADS)

    Wrobel, Tomasz P.; Kwak, Jin Tae; Kadjacsy-Balla, Andre; Bhargava, Rohit

    2016-03-01

    Histopathology forms the gold standard for cancer diagnosis and therapy, and generally relies on manual examination of microscopic structural morphology within tissue. Fourier-Transform Infrared (FT-IR) imaging is an emerging vibrational spectroscopic imaging technique, especially in a High-Definition (HD) format, that provides the spatial specificity of microscopy at magnifications used in diagnostic surgical pathology. While it has been shown for standard imaging that IR absorption by tissue creates a strong signal where the spectrum at each pixel is a quantitative "fingerprint" of the molecular composition of the sample, here we show that this fingerprint also enables direct digital pathology without the need for stains or dyes for HD imaging. An assessment of the potential of HD imaging to improve diagnostic pathology accuracy is presented.

  20. Spectroscopic study of N-acetylcysteine and N-acetylcystine/hydrogen peroxide complexation

    NASA Astrophysics Data System (ADS)

    Picquart, Michel; Abedinzadeh, Zohreh; Grajcar, Lydie; Baron, Marie Héléne

    1998-03-01

    A spectroscopic study of N-acetylcysteine (RSH) and N-acetylcystine (RSSR) has been performed using infrared absorption and Raman scattering in order to pinpoint the sites of complexation of these two species with H 2O 2. Molecules of RSH and RSSR were studied in KBr pellets, and in aqueous solutions of H 2O, D 2O and H 2O with H 2O 2 (1 mol l -1) to characterize the specific influence of the solvent molecules. A time-resolved Raman study was performed for RSH-H 2O 2 in aqueous solution at 1:1 molar ratio in order to observe the formation of RSSR and to discuss the mechanism of this redox reaction.

  1. Synthesis and evaluation of changes induced by solvent and substituent in electronic absorption spectra of some azo disperse dyes

    NASA Astrophysics Data System (ADS)

    Mohammadi, Asadollah; Yazdanbakhsh, Mohammad Reza; Farahnak, Lahya

    2012-04-01

    Five azo disperse dyes were prepared by diazotizing 4'-aminoacetophenone and p-anisidine and coupling with varies N-alkylated aromatic amines. Characterization of the dyes was carried out by using UV-vis, FTIR and 1H NMR spectroscopic techniques. The electronic absorption spectra of dyes are determined at room temperature in fifteen solvents with different polarities. The solvent dependent maximum absorption band shifts, were investigated using dielectric constant (ɛ), refractive index (n) and Kamlet-Taft polarity parameters (hydrogen bond donating ability (α), hydrogen bond accepting ability (β) and dipolarity/polarizability polarity scale (π*)). Acceptable agreement was found between the maximum absorption band of dyes and solvent polarity parameters especially with π*. The effect of substituents of coupler and/or diazo component on the color of dyes was investigated. The effects of acid and base on the visible absorption maxima of the dyes are also reported.

  2. Spectroscopic studies on the interaction of bovine serum albumin with surfactants and apigenin

    NASA Astrophysics Data System (ADS)

    Zhao, Xu-Na; Liu, Yi; Niu, Li-Yuan; Zhao, Chen-Ping

    The binding of apigenin (Ap) to bovine serum albumin (BSA) has been studied using the methods of fluorescence spectroscopy and UV-vis absorption spectroscopy. The spectroscopic analysis of the quenching mechanism indicates that the quenching constants are inversely correlated with the temperatures and the quenching process could result from a static interaction. The type of interaction force was discussed and the binding site of Ap was in site I (subdomain IIA) of BSA. The thermodynamic parameters ΔH and ΔS are -42.02 kJ mol-1 and -48.31 J mol-1 K-1, respectively and the negative ΔG implying that the binding interaction was spontaneous. The distance r between BSA and Ap was calculated according to Förster's theory and the value is 3.44 nm. The synchronous and three-dimensional fluorescence spectra show that the binding of Ap to BSA could lead to the changes in the conformation and microenvironment of BSA. At the same time, the effects of ionic surfactants on the interaction of Ap and BSA have also been investigated.

  3. Non-Destructive Spectroscopic Techniques and Multivariate Analysis for Assessment of Fat Quality in Pork and Pork Products: A Review

    PubMed Central

    Kucha, Christopher T.; Liu, Li; Ngadi, Michael O.

    2018-01-01

    Fat is one of the most important traits determining the quality of pork. The composition of the fat greatly influences the quality of pork and its processed products, and contribute to defining the overall carcass value. However, establishing an efficient method for assessing fat quality parameters such as fatty acid composition, solid fat content, oxidative stability, iodine value, and fat color, remains a challenge that must be addressed. Conventional methods such as visual inspection, mechanical methods, and chemical methods are used off the production line, which often results in an inaccurate representation of the process because the dynamics are lost due to the time required to perform the analysis. Consequently, rapid, and non-destructive alternative methods are needed. In this paper, the traditional fat quality assessment techniques are discussed with emphasis on spectroscopic techniques as an alternative. Potential spectroscopic techniques include infrared spectroscopy, nuclear magnetic resonance and Raman spectroscopy. Hyperspectral imaging as an emerging advanced spectroscopy-based technology is introduced and discussed for the recent development of assessment for fat quality attributes. All techniques are described in terms of their operating principles and the research advances involving their application for pork fat quality parameters. Future trends for the non-destructive spectroscopic techniques are also discussed. PMID:29382092

  4. Quantitative analysis of the effect of supersaturation on in vivo drug absorption.

    PubMed

    Takano, Ryusuke; Takata, Noriyuki; Saito, Ryoichi; Furumoto, Kentaro; Higo, Shoichi; Hayashi, Yoshiki; Machida, Minoru; Aso, Yoshinori; Yamashita, Shinji

    2010-10-04

    The purpose of this study is to clarify the effects of intestinal drug supersaturation on solubility-limited nonlinear absorption. Oral absorption of a novel farnesyltransferase inhibitor (FTI-2600) from its crystalline free base and its HCl salt was determined in dogs. To clarify the contribution of supersaturation on improving drug absorption, in vivo intraluminal concentration of FTI-2600 after oral administration was estimated from the pharmacokinetics data using a physiologically based model. Dissolution and precipitation characteristics of FTI-2600 in a biorelevant media were investigated in vitro using a miniscale dissolution test and powder X-ray diffraction analysis. In the in vitro study, the HCl salt immediately dissolved but precipitated rapidly. The metastable amorphous free base precipitant, which did not convert into the stable crystalline free base in the simulated intestinal fluids for several hours, generated a 5-fold increase in dissolved concentration compared to the equilibrium solubility of the crystalline free base. By computer simulation, the intraluminal drug concentration after administration of the free base was estimated to reach the saturated solubility, indicating solubility-limited absorption. On the other hand, administration of the HCl salt resulted in an increased intraluminal concentration and the plasma concentration was 400% greater than that after administration of the free base. This in vivo/in vitro correlation of the increased drug concentrations in the small intestine provide clear evidence that not only the increase in the dissolution rate, but also the supersaturation phenomenon, improved the solubility-limited absorption of FTI-2600. These results indicate that formulation technologies that can induce supersaturation may be of great assistance to the successful development of poorly water-soluble drugs.

  5. Quasars with P v broad absorption in BOSS data release 9

    NASA Astrophysics Data System (ADS)

    Capellupo, D. M.; Hamann, F.; Herbst, H.; Brandt, W. N.; Ge, J.; Pâris, I.; Petitjean, P.; Schneider, D. P.; Streblyanska, A.; York, D.

    2017-07-01

    Broad absorption lines (BALs) found in a significant fraction of quasar spectra identify high-velocity outflows that might be present in all quasars and could be a major factor in feedback to galaxy evolution. Understanding the nature of these flows requires further constraints on their physical properties, including their column densities, for which well-studied BALs, such as C IV λλ1548,1551, typically provide only a lower limit because of saturation effects. Low-abundance lines, such as P v λλ1118,1128, indicate large column densities, implying that outflows more powerful than measurements of C IV alone would indicate. We search through a sample of 2694 BAL quasars from the Sloan Digital Sky Survey III/Baryon Oscillation Spectroscopic Survey data release 9 quasar catalogue for such absorption, and we identify 81 'definite' and 86 'probable' detections of P v broad absorption, yielding a firm lower limit of 3.0-6.2 per cent for the incidence of such absorption among BAL quasars. The P v-detected quasars tend to have stronger C IV and Si IV absorption, as well as a higher incidence of LoBAL absorption, than the overall BAL quasar population. Many of the P v-detected quasars have C IV troughs that do not reach zero intensity (at velocities where P v is detected), confirming that the outflow gas only partially covers the UV continuum source. P v appears significantly in a composite spectrum of non-P v-detected BAL quasars, indicating that P v absorption (and large column densities) is much more common than indicated by our search results. Our sample of P v detections significantly increases the number of known P v detections, providing opportunities for follow-up studies to better understand BAL outflow energetics.

  6. Spectroscopic characterisation of Er-doped LuVO4 single crystals

    NASA Astrophysics Data System (ADS)

    Lisiecki, R.; Dominiak-Dzik, G.; Solarz, P.; Strzęp, A.; Ryba-Romanowski, W.; Łukasiewicz, T.

    2010-12-01

    The LuVO4:Er single crystals were grown by the Czochralski technique. The crystal-field split energy levels of Er3+ ion were derived experimentally employing absorption and emission spectra measured at T=10 K. The Judd-Ofelt phenomenological method was used to estimate intensity parameters, radiative lifetimes and branching ratios of luminescence. The excited state dynamics of the LuVO4:Er systems was investigated and experimental lifetimes of emitting levels were measured. The emission cross section of the 4I13/2→4I15/2 transition in the infrared was calculated by the Füchtbauer-Ladenburg method. The gain cross section, estimated for several inverse-population parameters, allowed us to evaluate a potential laser activity of the LuVO4:Er system at 1.6 μm. Also, the potential range of the optical pumping was assessed based on absorption spectra achieved at the room temperature. The optical losses related to the green up-converted emission, encountered under the 978 nm excitation between 300 and 670 K were indicated and discussed. Spectroscopic peculiarities of the Er3+-doped LuVO4 crystal were discussed in relation to optical properties of the YVO4:Er and GdVO4:Er crystals. Taking into account the high quantum efficiency of the 4I13/2 level, and satisfactory absorption and emission features, the LuVO4:Er crystal can be considered as a promising active material for laser operation near 1.6 μm.

  7. Spectroscopic Observations of the Mass Donor Star in SS 433

    NASA Astrophysics Data System (ADS)

    Hillwig, T. C.; Gies, D. R.

    2008-03-01

    The microquasar SS 433 is an interacting massive binary consisting of an evolved mass donor and a compact companion that ejects relativistic jets. The mass donor was previously identified through spectroscopic observations of absorption lines in the blue part of the spectrum that showed Doppler shifts associated with orbital motion and strength variations related to the orbital modulation of the star-to-disk flux ratio and to disk obscuration. However, subsequent observations revealed other absorption features that lacked these properties and that were probably formed in the disk gas outflow. We present follow-up observations of SS 433 at orbital and precession phases identical to those from several previous studies, with the goals of confirming the detection of the mass donor spectrum and providing more reliable masses for the two system components. We show that the absorption features present as well as those previously observed almost certainly belong to the mass donor star, and find revised masses of 12.3 ± 3.3 and 4.3 ± 0.8 M⊙ for the mass donor and compact object, respectively. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (US), the Science and Technology Facilities Council (UK), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), CNPq (Brazil), and SECYT (Argentina).

  8. Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane.

    PubMed

    Chandran, Satheesh; Varma, Ravi

    2016-01-15

    1, 4-Dioxane (DX) is a commonly found ether in industrially polluted atmosphere. The near infrared absorption spectra of this compound has been recorded in the region 5900-8230 cm(-1) with a resolution of 0.08 cm(-1) using a novel Fourier transform incoherent broadband cavity-enhanced absorption spectrometer (FT-IBBCEAS). All recorded spectra were found to contain regions that are only weakly perturbed. The possible combinations of fundamental modes and their overtone bands corresponding to selected regions in the measured spectra are tabulated. Two interesting spectral regions were identified as 5900-6400 cm(-1) and 8100-8230 cm(-1). No significant spectral interference due to presence of water vapor was observed suggesting the suitability of these spectral signatures for spectroscopic in situ detection of DX. The technique employed here is much more sensitive than standard Fourier transform spectrometer measurements on account of long effective path length achieved. Hence significant enhancement of weaker absorption lines above the noise level was observed as demonstrated by comparison with an available measurement from database. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. 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

  10. 2.5D global-disk oscillation models of the Be shell star ζ Tauri. I. Spectroscopic and polarimetric analysis

    NASA Astrophysics Data System (ADS)

    Escolano, C.; Carciofi, A. C.; Okazaki, A. T.; Rivinius, T.; Baade, D.; Štefl, S.

    2015-04-01

    Context. A large number of Be stars exhibit intensity variations of their violet and red emission peaks in their H i lines observed in emission. This is the so-called V/R phenomenon, usually explained by the precession of a one-armed spiral density perturbation in the circumstellar disk. That global-disk oscillation scenario was confirmed, both observationally and theoretically, in the previous series of two papers analyzing the Be shell star ζ Tauri. The vertically averaged (2D) global-disk oscillation model used at the time was able to reproduce the V/R variations observed in Hα, as well as the spatially resolved interferometric data from AMBER/VLTI. Unfortunately, that model failed to reproduce the V/R phase of Br15 and the amplitude of the polarization variation, suggesting that the inner disk structure predicted by the model was incorrect. Aims: The first aim of the present paper is to quantify the temporal variations of the shell-line characteristics of ζ Tauri. The second aim is to better understand the physics underlying the V/R phenomenon by modeling the shell-line variations together with the V/R and polarimetric variations. The third aim is to test a new 2.5D disk oscillation model, which solves the set of equations that describe the 3D perturbed disk structure but keeps only the equatorial (i.e., 2D) component of the solution. This approximation was adopted to allow comparisons with the previous 2D model, and as a first step toward a future 3D model. Methods: We carried out an extensive analysis of ζ Tauri's spectroscopic variations by measuring various quantities characterizing its Balmer line profiles: red and violet emission peak intensities (for Hα, Hβ, and Br15), depth and asymmetry of the shell absorption (for Hβ, Hγ, and Hδ), and the respective position (i.e., radial velocity) of each component. We attempted to model the observed variations by implementing in the radiative transfer code HDUST the perturbed disk structure computed with a

  11. Synthesis, spectroscopic investigation and theoretical studies of 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate

    NASA Astrophysics Data System (ADS)

    Arokiasamy, A.; Manikandan, G.; Thanikachalam, V.; Gokula Krishnan, K.

    2017-04-01

    Synthesis and computational optimization studies have been carried out by Hartree-Fock (HF) and Density Functional Theory (DFT-B3LYP) methods with 6-31+G(d, p) basis set for 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate (CHPMC). The stable configuration of CHPMC was confirmed theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) analysis. The vibrational properties studied by IR and Raman spectroscopic data complemented by quantum chemical calculations support the formation of intramolecular hydrogen bond. Furthermore, the UV-Vis spectra are interpreted in terms of TD-DFT quantum chemical calculations. The shapes of the simulated absorption spectra are in good agreement with the experimental data. The comparison between the experimental and theoretical values of FT-IR, FT-Raman vibrational spectra, NMR (1H and 13C) and UV-Vis spectra have also been discussed.

  12. Spectroscopic profiling and computational study of the binding of tschimgine: A natural monoterpene derivative, with calf thymus DNA.

    PubMed

    Khajeh, Masoumeh Ashrafi; Dehghan, Gholamreza; Dastmalchi, Siavoush; Shaghaghi, Masoomeh; Iranshahi, Mehrdad

    2018-03-05

    DNA is a major target for a number of anticancer substances. Interaction studies between small molecules and DNA are essential for rational drug designing to influence main biological processes and also introducing new probes for the assay of DNA. Tschimgine (TMG) is a monoterpene derivative with anticancer properties. In the present study we tried to elucidate the interaction of TMG with calf thymus DNA (CT-DNA) using different spectroscopic methods. UV-visible absorption spectrophotometry, fluorescence and circular dichroism (CD) spectroscopies as well as molecular docking study revealed formation of complex between TMG and CT-DNA. Binding constant (K b ) between TMG and DNA was 2.27×10 4 M -1 , that is comparable to groove binding agents. The fluorescence spectroscopic data revealed that the quenching mechanism of fluorescence of TMG by CT-DNA is static quenching. Thermodynamic parameters (ΔH<0 and ΔS<0) at different temperatures indicated that van der Waals forces and hydrogen bonds were involved in the binding process of TMG with CT-DNA. Competitive binding assay with methylene blue (MB) and Hoechst 33258 using fluorescence spectroscopy displayed that TMG possibly binds to the minor groove of CT-DNA. These observations were further confirmed by CD spectral analysis, viscosity measurements and molecular docking. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Temperature dependent absorption measurement of various transition metal doped laser materials

    NASA Astrophysics Data System (ADS)

    Horackova, Lucie; Šulc, Jan; Jelinkova, Helena; Jambunathan, Venkatesan; Lucianetti, Antonio; Mocek, Tomás.

    2015-05-01

    In recent years, there has been a vast development of high energy class lasers of the order of 100 J to kJ level which have potential applications in the field of science and technology. Many such systems use the gain media cooled at cryogenic temperatures which will help in enhancing the spectroscopic and thermo-optical properties. Nevertheless, parasitic effects like amplified spontaneous emission enhance and affect the overall efficiency. The best way to suppress this effect is to use cladding element attached to the gain material. Based on these facts, this work was focused on the systematic investigation of temperature dependent absorption of several materials doped with transition metals, which can be used as cladding, as laser gain material, or as passive Q-switching element. The Ti:sapphire, Cr:YAG, V:YAG, and Co:MALO samples were measured in temperature range from 80 K to 330 K by step of 50 K. Using Beer-Lambert law we estimated the absorption coefficient of these materials.

  14. Aprotic solvents effect on the UV-visible absorption spectra of bixin

    NASA Astrophysics Data System (ADS)

    Rahmalia, Winda; Fabre, Jean-François; Usman, Thamrin; Mouloungui, Zéphirin

    2014-10-01

    We describe here the effects of aprotic solvents on the spectroscopic characteristics of bixin. Bixin was dissolved in dimethyl sulfoxide, acetone, dichloromethane, ethyl acetate, chloroform, dimethyl carbonate, cyclohexane and hexane, separately, and its spectra in the resulting solutions were determined by UV-visible spectrophotometry at normal pressure and room temperature. We analyzed the effect of aprotic solvents on λmax according to Onsager cavity model and Hansen theory, and determined the approximate absorption coefficient with the Beer-Lambert law. We found that the UV-visible absorption spectra of bixin were found to be solvent dependent. The S0 → S2 transition energy of bixin in solution was dependent principally on the refractive index of the solvents and the bixin-solvent dispersion interaction. There was a small influence of the solvents dielectric constant, permanent dipole interaction and hydrogen bonding occurred between bixin and solvents. The absorbance of bixin in various solvents, with the exception of hexane, increased linearly with concentration.

  15. Visible-NIR Spectroscopic Evidence for the Composition of Low-Albedo Altered Soils on Mars

    NASA Astrophysics Data System (ADS)

    Murchie, S.; Merenyi, E.; Singer, R.; Kirkland, L.

    1996-03-01

    Spectroscopic studies of altered Martian soils at visible and at NIR wavelengths have generally supported the canonical model of the surface layer as consisting mostly of 2 components, bright red hematite-containing dust and dark gray pyroxene-containing sand. However several of the studies have also provided tantalizing evidence for distinct 1 micrometer Fe absorptions in discrete areas, particularly dark red soils which are hypothesized to consist of duricrust. These distinct absorptions have been proposed to originate from one or more non-hematitic ferric phases. We have tested this hypothesis by merging high spatial resolution visible- and NIR-wavelength data to synthesize composite 0.44-3.14 1lm spectra for regions of western Arabia and Margaritifer Terra. The extended wavelength coverage allows more complete assessment of ferric, ferrous, and H2O absorptions in both wavelength ranges. The composite data show that, compared to nearby bright red soil in Arabia, dark red soil in Oxia has a lower albedo, a more negative continuum slope, and a stronger 3 micrometer H2O absorption . However Fe absorptions are closely similar in position and depth. These results suggest that at least some dark red soils may differ from "normal" dust and mafic sand more in texture than in Fe mineralogy, although there appears to be enrichment in a water-containing phase and/or a dark, spectrally neutral phase. In contrast, there is clear evidence for enrichment of a low-albedo ferric mineral in dark gray soils composing Sinus Meridiani. These have visible- and NIR-wavelength absorptions consistent with crystalline hematite with relatively little pyroxene, plus a very weak 3 micrometer H2O absorption. These properties suggest a Ethology richer in crystalline hematite and less hydrated than both dust and mafic-rich sand.

  16. Morphology, stability, and X-ray absorption spectroscopic study of iron oxide (Hematite) nanoparticles prepared by micelle nanolithography

    NASA Astrophysics Data System (ADS)

    Bera, Anupam; Bhattacharya, Atanu; Tiwari, N.; Jha, S. N.; Bhattacharyya, D.

    2018-03-01

    Currently, considerable effort is being made towards synthesis and characterization of iron oxide nanoparticles. In this article, we report on the preparation and characterization of iron oxide nanoparticle (NP) arrays supported on natively oxidized Si(100) surface. The NPs are synthesized by reverse micelle nanolithography technique and are then deposited onto natively oxidized Si(100) surface via spin-coating. Plasma oxidation followed by high temperature annealing results in a unimodal size distribution of pseudohexagonally-ordered array of iron oxide NPs (with ∼14 nm mean diameter and ∼5 nm mean height). High temperature annealing does not fragment the NPs. Particles are sinter-resistant: the unimodal arrays are robust with respect to thermal treatment. X-ray absorption spectroscopy (XAS), including X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS), reveals that structure of the iron oxide particle resembles closely the hematite α-Fe2O3 structure. Furthermore, with the help of EXAFS spectra, we eliminate the possibility of γ-Fe2O3, Fe3O4, FeO and FeO(OH) structures for the NPs.

  17. Petawatt laser absorption bounded

    PubMed Central

    Levy, Matthew C.; Wilks, Scott C.; Tabak, Max; Libby, Stephen B.; Baring, Matthew G.

    2014-01-01

    The interaction of petawatt (1015 W) lasers with solid matter forms the basis for advanced scientific applications such as table-top particle accelerators, ultrafast imaging systems and laser fusion. Key metrics for these applications relate to absorption, yet conditions in this regime are so nonlinear that it is often impossible to know the fraction of absorbed light f, and even the range of f is unknown. Here using a relativistic Rankine-Hugoniot-like analysis, we show for the first time that f exhibits a theoretical maximum and minimum. These bounds constrain nonlinear absorption mechanisms across the petawatt regime, forbidding high absorption values at low laser power and low absorption values at high laser power. For applications needing to circumvent the absorption bounds, these results will accelerate a shift from solid targets, towards structured and multilayer targets, and lead the development of new materials. PMID:24938656

  18. Spectroscopic classification of supernova SN 2018Z by NUTS (NOT Un-biased Transient Survey)

    NASA Astrophysics Data System (ADS)

    Kuncarayakti, H.; Mattila, S.; Kotak, R.; Harmanen, J.; Reynolds, T.; Pastorello, A.; Benetti, S.; Stritzinger, M.; Onori, F.; Somero, A.; Kangas, T.; Lundqvist, P.; Taddia, F.; Ergon, M.

    2018-01-01

    The NOT Unbiased Transient Survey (NUTS; ATel #8992) collaboration reports the spectroscopic classification of supernova SN 2018Z in host galaxy SDSS J231809.76+212553.5 The observations were performed with the 2.56 m Nordic Optical Telescope equipped with ALFOSC (range 350-950 nm; resolution 1.6 nm) on 2018-01-09.9 UT. Survey Name | IAU Name | Discovery (UT) | Discovery mag | Observation (UT) | Redshift | Type | Phase | Notes PS18ao | SN 2018Z | 2018-01-01.2 | 19.96 | 2018-01-09.9 | 0.102 | Ia | post-maximum? | (1) (1) Redshift was derived from the SN and host absorption features.

  19. Advanced X-ray Spectroscopic Methods for Studying Iron-Sulfur-Containing Proteins and Model Complexes.

    PubMed

    DeBeer, Serena

    2018-01-01

    In this chapter, a brief overview of X-ray spectroscopic methods that may be utilized to obtain insight into the geometric and electronic structure of iron-sulfur proteins is provided. These methods include conventional methods, such as metal and ligand K-edge X-ray absorption, as well as more advanced methods including nonresonant and resonant X-ray emission. In each section, the basic information content of the spectra is highlighted and important experimental considerations are discussed. Throughout the chapter, recent applications to iron-sulfur-containing models and proteins are highlighted. © 2018 Elsevier Inc. All rights reserved.

  20. Interstellar Medium, Young Stars, and Astrometric Binaries in Galactic Archaeology Spectroscopic Surveys

    NASA Astrophysics Data System (ADS)

    Zwitter, T.; Kos, J.; Žerjal, M.; Traven, G.

    2016-10-01

    Current ongoing stellar spectroscopic surveys (RAVE, GALAH, Gaia-ESO, LAMOST, APOGEE, Gaia) are mostly devoted to studying Galactic archaeology and the structure of the Galaxy. But they allow also for important auxiliary science: (i) the Galactic interstellar medium can be studied in four dimensions (position in space plus radial velocity) through weak but numerous diffuse interstellar bands and atomic absorptions seen in spectra of background stars, (ii) emission spectra which are quite frequent even in field stars can serve as a good indicator of their youth, pointing e.g. to stars recently ejected from young stellar environments, (iii) an astrometric solution of the photocenter of a binary to be obtained by Gaia can yield accurate masses when joined by spectroscopic information obtained serendipitously during a survey. These points are illustrated by first results from the first three surveys mentioned above. These hint at the near future: spectroscopic studies of the dynamics of the interstellar medium can identify and quantify Galactic fountains which may sustain star formation in the disk by entraining fresh gas from the halo; RAVE already provided a list of ˜ 14,000 field stars with chromospheric emission in Ca II lines, to be supplemented by many more observations by Gaia in the same band, and by GALAH and Gaia-ESO observations of Balmer lines; several millions of astrometric binaries with periods up to a few years which are being observed by Gaia can yield accurate masses when supplemented with measurements from only a few high-quality ground based spectra.

  1. Infrared Spectroscopic Imaging of Latent Fingerprints and Associated Forensic Evidence

    PubMed Central

    Chen, Tsoching; Schultz, Zachary D.; Levin, Ira W.

    2011-01-01

    Fingerprints reflecting a specific chemical history, such as exposure to explosives, are clearly distinguished from overlapping, and interfering latent fingerprints using infrared spectroscopic imaging techniques and multivariate analysis. PMID:19684917

  2. Thermal and Spectroscopic Characterization of a Proton Pumping Rhodopsin from an Extreme Thermophile*

    PubMed Central

    Tsukamoto, Takashi; Inoue, Keiichi; Kandori, Hideki; Sudo, Yuki

    2013-01-01

    So far retinylidene proteins (∼rhodopsin) have not been discovered in thermophilic organisms. In this study we investigated and characterized a microbial rhodopsin derived from the extreme thermophilic bacterium Thermus thermophilus, which lives in a hot spring at around 75 °C. The gene for the retinylidene protein, named thermophilic rhodopsin (TR), was chemically synthesized with codon optimization. The codon optimized TR protein was functionally expressed in the cell membranes of Escherichia coli cells and showed active proton transport upon photoillumination. Spectroscopic measurements revealed that the purified TR bound only all-trans-retinal as a chromophore and showed an absorption maximum at 530 nm. In addition, TR exhibited both photocycle kinetics and pH-dependent absorption changes, which are characteristic of rhodopsins. Of note, time-dependent thermal denaturation experiments revealed that TR maintained its absorption even at 75 °C, and the denaturation rate constant of TR was much lower than those of other proton pumping rhodopsins such as archaerhodopsin-3 (200 ×), Haloquadratum walsbyi bacteriorhodopsin (by 10-times), and Gloeobacter rhodopsin (100 ×). Thus, these results suggest that microbial rhodopsins are also distributed among thermophilic organisms and have high stability. TR should allow the investigation of the molecular mechanisms of ion transport and protein folding. PMID:23740255

  3. Thermal and spectroscopic characterization of a proton pumping rhodopsin from an extreme thermophile.

    PubMed

    Tsukamoto, Takashi; Inoue, Keiichi; Kandori, Hideki; Sudo, Yuki

    2013-07-26

    So far retinylidene proteins (∼rhodopsin) have not been discovered in thermophilic organisms. In this study we investigated and characterized a microbial rhodopsin derived from the extreme thermophilic bacterium Thermus thermophilus, which lives in a hot spring at around 75 °C. The gene for the retinylidene protein, named thermophilic rhodopsin (TR), was chemically synthesized with codon optimization. The codon optimized TR protein was functionally expressed in the cell membranes of Escherichia coli cells and showed active proton transport upon photoillumination. Spectroscopic measurements revealed that the purified TR bound only all-trans-retinal as a chromophore and showed an absorption maximum at 530 nm. In addition, TR exhibited both photocycle kinetics and pH-dependent absorption changes, which are characteristic of rhodopsins. Of note, time-dependent thermal denaturation experiments revealed that TR maintained its absorption even at 75 °C, and the denaturation rate constant of TR was much lower than those of other proton pumping rhodopsins such as archaerhodopsin-3 (200 ×), Haloquadratum walsbyi bacteriorhodopsin (by 10-times), and Gloeobacter rhodopsin (100 ×). Thus, these results suggest that microbial rhodopsins are also distributed among thermophilic organisms and have high stability. TR should allow the investigation of the molecular mechanisms of ion transport and protein folding.

  4. An analysis of OH excited state absorption lines in DR 21 and K3-50

    NASA Astrophysics Data System (ADS)

    Jones, K. N.; Doel, R. C.; Field, D.; Gray, M. D.; Walker, R. N. F.

    1992-10-01

    We present an analysis of the OH absorption line zones observed toward the compact H II regions DR 21 and K3-50. Using as parameters the kinetic and dust temperatures, the H2 number density and the ratio of OH-H2 number densities to the velocity gradient, the model quantitatively reproduces the absorption line data for the six main line transitions in 2 Pi3/2 J = 5/2, 7/2, and 9/2. Observed upper limits for the absorption or emission in the satellite lines of 2 Pi3/2 J = 5/2 are crucial in constraining the range of derived parameters. Physical conditions derived for DR 21 show that the kinetic temperature centers around 140 K, the H2 number density around 10 exp 7/cu cm, and that the OH column density in the excited state absorption zone lies between 1 x 10 exp 15/sq cm and 2 x 10 exp 15/sq cm. Including contributions from a J = 3/2 absorption zone, the total OH column density is more than a factor of 2 lower than estimates based upon LTE (Walmsley et al., 1986). The OH absorption zone in K3-50 tends toward higher density and displays a larger column density, while the kinetic temperature is similar. For both sources, the dust temperature is found to be significantly lower than the kinetic temperature.

  5. Water and solute absorption from carbohydrate-electrolyte solutions in the human proximal small intestine: a review and statistical analysis.

    PubMed

    Shi, Xiaocai; Passe, Dennis H

    2010-10-01

    The purpose of this study is to summarize water, carbohydrate (CHO), and electrolyte absorption from carbohydrate-electrolyte (CHO-E) solutions based on all of the triple-lumen-perfusion studies in humans since the early 1960s. The current statistical analysis included 30 reports from which were obtained information on water absorption, CHO absorption, total solute absorption, CHO concentration, CHO type, osmolality, sodium concentration, and sodium absorption in the different gut segments during exercise and at rest. Mean differences were assessed using independent-samples t tests. Exploratory multiple-regression analyses were conducted to create prediction models for intestinal water absorption. The factors influencing water and solute absorption are carefully evaluated and extensively discussed. The authors suggest that in the human proximal small intestine, water absorption is related to both total solute and CHO absorption; osmolality exerts various impacts on water absorption in the different segments; the multiple types of CHO in the ingested CHO-E solutions play a critical role in stimulating CHO, sodium, total solute, and water absorption; CHO concentration is negatively related to water absorption; and exercise may result in greater water absorption than rest. A potential regression model for predicting water absorption is also proposed for future research and practical application. In conclusion, water absorption in the human small intestine is influenced by osmolality, solute absorption, and the anatomical structures of gut segments. Multiple types of CHO in a CHO-E solution facilitate water absorption by stimulating CHO and solute absorption and lowering osmolality in the intestinal lumen.

  6. Probing the Behaviors of Gold Nanorods in Metastatic Breast Cancer Cells Based on UV-vis-NIR Absorption Spectroscopy

    PubMed Central

    Zhang, Weiqi; Ji, Yinglu; Meng, Jie; Wu, Xiaochun; Xu, Haiyan

    2012-01-01

    In this work, behaviors of positively-charged AuNRs in a highly metastatic tumor cell line MDA-MB-231 are examined based on UV-vis-NIR absorption spectroscopy in combination with inductively coupled plasma mass spectrometry (ICP-MS), transmission electron microscopy (TEM) and dark-field microscopic observation. It is found that characteristic surface plasmon resonance (SPR) peaks of AuNRs can be detected using spectroscopic method within living cells that have taken up AuNRs. The peak area of transverse SPR band is shown to be proportionally related to the amount of AuNRs in the cells determined with ICP-MS, which suggests a facile and real time quantification method for AuNRs in living cells. The shape of longitudinal SPR band in UV-vis-NIR spectrum reflects the aggregation state of AuNRs in the cells during the incubation period, which is proved by TEM and microscopic observations. Experimental results reveal that AuNRs are internalized by the cells rapidly; the accumulation, distribution and aggregation of AuNRs in the cells compartments are time and dose dependent. The established spectroscopic analysis method can not only monitor the behaviors of AuNRs in living cells but may also be helpful in choosing the optimum laser stimulation wavelength for anti-tumor thermotherapy. PMID:22384113

  7. Stellar populations in spiral galaxies: Broadband versus spectroscopic viewpoints

    NASA Astrophysics Data System (ADS)

    MacArthur, Lauren Anne

    indices are only weakly affected by dust extinction (especially relative to typical measurement uncertainties), and can thus be safely used in spectroscopic studies of dusty systems. Motivated by our previous results, we embarked on a long-term project to determine age and metallicity gradients from absorption features in spiral galaxy spectra from their centers and extending well into their disks for the first time. A pilot sample of 8 barred and unbarred nearby spiral galaxies was observed with Gemini/GMOS and line indices with S/N > 40 per Å were extracted out to ~1-1.5 disk scale lengths. Emission contamination and a suite of instrumental effects were fully taken into account. Reliable line-indices compared with the latest SPS models reveal that; (i) late-type bulges and inner disks are generally young (light-weighted SSP ages <1 to 6 Gyr) with no age gradients, and (ii) late-type spirals have metallicities close to solar at their center decreasing rapidly outward (with gradients of ~-0.3 to -0.7 dex per r d ). Disk contamination into the bulge is an issue but the inferred young ages exclude the interpretation of early rapid collapse or merger origin of late-type bulges. While secular evolution processes are likely the predominant mechanism for the bulge build-up, the strong observed metallicity gradients are not currently supported by such models. Our analysis has demonstrated the feasibility of age and metallicity determinations from longslit spectroscopy of gas rich, star-forming systems. However, a systematic comparison with galaxy properties requires a larger statistical sample. New GMOS longslit spectra acquired recently will augment our data base and contribute to the build-up of this instrumental data base for the study of bulge and disk formation models.

  8. Stellar populations in spiral galaxies: broadband versus spectroscopic viewpoints

    NASA Astrophysics Data System (ADS)

    MacArthur, Lauren Anne

    2006-06-01

    indices are only weakly affected by dust extinction (especially relative to typical measurement uncertainties), and can thus be safely used in spectroscopic studies of dusty systems. Motivated by our previous results, we embarked on a long-term project to determine age and metallicity gradients from absorption features in spiral galaxy spectra from their centers and extending well into their disks for the first time. A pilot sample of 8 barred and unbarred nearby spiral galaxies was observed with Gemini/GMOS and line indices with S/N > 40 per Å were extracted out to ~1-1.5 disk scale lengths. Emission contamination and a suite of instrumental effects were fully taken into account. Reliable line-indices compared with the latest SPS models reveal that; (i) late-type bulges and inner disks are generally young (light-weighted SSP ages <= 1 to 6 Gyr) with no age gradients, and (ii) late-type spirals have metallicities close to solar at their center decreasing rapidly outward (with gradients of ~-0.3 to -0.7 dex per r d ). Disk contamination into the bulge is an issue but the inferred young ages exclude the interpretation of early rapid collapse or merger origin of late-type bulges. While secular evolution processes are likely the predominant mechanism for the bulge build-up, the strong observed metallicity gradients are not currently supported by such models. Our analysis has demonstrated the feasibility of age and metallicity determinations from longslit spectroscopy of gas rich, star-forming systems. However, a systematic comparison with galaxy properties requires a larger statistical sample. New GMOS longslit spectra acquired recently will augment our data base and contribute to the build-up of this instrumental data base for the study of bulge and disk formation models.

  9. Spectroscopic and quantum chemical analysis of a natural product - Hayatin hydrochloride

    NASA Astrophysics Data System (ADS)

    Mishra, Rashmi; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha

    2015-08-01

    Majority of drugs in use today are natural products, natural product mimics or semi synthetic derivatives. Therefore in recent times, focus on plant research has increased all over the world and large body of evidence has been collected to show immense potential of medicinal plants used in various traditional systems. Therefore, in the present communication to aid that research, structural and spectroscopic analysis of a natural product, an alkaloid Hayatin hydrochloride was performed. Both ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311G (d,p) basis set were used for the calculations. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and micro-Raman spectra. The complete assignments were performed on the basis of potential energy distribution. The structure-activity relationship has also been interpreted by mapping electrostatic potential surface, which are valuable information for the quality control of medicines and drug-receptor interactions. Electronic properties have been analysed employing TD-DFT for both gaseous and solvent phase. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  10. Chemical and spectroscopic analyses of organic matter transformation in warming tundra soils

    NASA Astrophysics Data System (ADS)

    Herndon, E.; Roy Chowdhury, T.; Mann, B. F.; Graham, D. E.; Bargar, J.; Gu, B.; Liang, L.

    2013-12-01

    Many tundra soils are currently major carbon sinks; however, an increase in temperature may shift these systems to C sources and create a positive feedback for warming. In order to predict future C release from tundra soils, it is necessary to quantify rates of SOM degradation and to identify the reactants and products of microbial decomposition reactions. In this study, multiple spectroscopic techniques are used to investigate SOM during laboratory incubations of tundra soils. We aim to characterize the chemical transformation of organic matter during decomposition as a function of temperature and geochemistry. Frozen soil cores were obtained from the Barrow Environmental Observatory (BEO) in northern Alaska as part of the Next Generation Ecosystem Experiment Arctic project. To investigate the influence of temperature on organic matter degradation and compositional changes, soil horizons from each core were homogenized and soil material was incubated at -2°C, +4°C, or +8°C. Samples were sacrificed periodically over 100 days, and chemical and physical extractions were used to separate SOM into operationally-defined pools, including light (density < 1.6 g cm-2) and mineral-bound, and water-, acid-, base-, and non-soluble fractions. A suite of wet-chemical and spectroscopic analyses was used to measure CO2 and CH4 formation and soil C compositional changes, including techniques such as Fourier transform infrared spectroscopy, high performance liquid chromatography (HPLC), high resolution mass spectrometry, and X-ray absorption spectroscopy. Detailed chemical and spectroscopic analyses reveal significant differences amongst extracts and with depth in the soil. In general, more organic C was extracted in the base than in the acid and water fractions, and mineral-bound organic C increased with depth. The water-soluble C fraction showed the lowest molar absorptivity of the three extracts and consisted of mostly lower-molecular weight organics. Acid-soluble C increased

  11. Spectroscopic investigations on the interaction of thioacetamide with ZnO quantum dots and application for its fluorescence sensing.

    PubMed

    Saha, Dipika; Negi, Devendra P S

    2018-01-15

    The purpose of the present work was to develop a method for the sensing of thioacetamide by using spectroscopic techniques. Thioacetamide is a carcinogen and it is important to detect its presence in food-stuffs. Semiconductor quantum dots are frequently employed as sensing probes since their absorption and fluorescence properties are highly sensitive to the interaction with substrates present in the solution. In the present work, the interaction between thioacetamide and ZnO quantum dots has been investigated by using UV-visible, fluorescence and infrared spectroscopy. Besides, dynamic light scattering (DLS) has also been utilized for the interaction studies. UV-visible absorption studies indicated the bonding of the lone pair of sulphur atom of thioacetamide with the surface of the semiconductor. The fluorescence band of the ZnO quantum dots was found to be quenched in the presence of micromolar concentrations of thioacetamide. The quenching was found to follow the Stern-Volmer relationship. The Stern-Volmer constant was evaluated to be 1.20×10 5 M -1 . Infrared spectroscopic measurements indicated the participation of the NH 2 group and the sulphur atom of thioacetamide in bonding with the surface of the ZnO quantum dots. DLS measurements indicated that the surface charge of the semiconductor was shielded by the thioacetamide molecules. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Determination of UV-visible-NIR absorption coefficient of graphite bulk using direct and indirect methods

    NASA Astrophysics Data System (ADS)

    Smausz, T.; Kondász, B.; Gera, T.; Ajtai, T.; Utry, N.; Pintér, M.; Kiss-Albert, G.; Budai, J.; Bozóki, Z.; Szabó, G.; Hopp, B.

    2017-10-01

    Absorption coefficient of graphite bulk pressed from 1 to 5 μm-sized crystalline grains was measured in UV-Vis-NIR range with three different methods: (i) determination of pulsed laser ablation rate as the function of laser fluence for different wavelengths (248, 337, 532, and 1064 nm, respectively); (ii) production of aerosol particles by UV laser ablation of the bulk graphite in inert atmosphere and determination of the mass-specific absorption coefficient with a four-wavelength (266, 355, 532, and 1064 nm, respectively) photoacoustic spectrometer, and (iii) spectroscopic ellipsometry in 250-1000 nm range. Taking into account the wide range of the absorption coefficients of different carbon structures, an overall relatively good agreement was observed for the three methods. The ellipsometric results fit well with the ablation rate measurement, and the data obtained with photoacoustic method are also similar in the UV and NIR region; however, the values were somewhat higher in visible and near-UV range. Taking into account the limitations of the methods, they can be promising candidates for the determination of absorption coefficient when the samples are strongly scattering and there is no possibility to perform transmissivity measurements.

  13. Fourier transform infrared spectroscopic analysis of cell differentiation

    NASA Astrophysics Data System (ADS)

    Ishii, Katsunori; Kimura, Akinori; Kushibiki, Toshihiro; Awazu, Kunio

    2007-02-01

    Stem cells and its differentiations have got a lot of attentions in regenerative medicine. The process of differentiations, the formation of tissues, has become better understood by the study using a lot of cell types progressively. These studies of cells and tissue dynamics at molecular levels are carried out through various approaches like histochemical methods, application of molecular biology and immunology. However, in case of using regenerative sources (cells, tissues and biomaterials etc.) clinically, they are measured and quality-controlled by non-invasive methods from the view point of safety. Recently, the use of Fourier Transform Infrared spectroscopy (FT-IR) has been used to monitor biochemical changes in cells, and has gained considerable importance. The objective of this study is to establish the infrared spectroscopy of cell differentiation as a quality control of cell sources for regenerative medicine. In the present study, as a basic study, we examined the adipose differentiation kinetics of preadipocyte (3T3-L1) and the osteoblast differentiation kinetics of bone marrow mesenchymal stem cells (Kusa-A1) to analyze the infrared absorption spectra. As a result, we achieved to analyze the adipose differentiation kinetics using the infrared absorption peak at 1739 cm-1 derived from ester bonds of triglyceride and osteoblast differentiation kinetics using the infrared absorption peak at 1030 cm-1 derived from phosphate groups of calcium phosphate.

  14. Spectroscopic Results From Blue Hills Observatory of the 2009-2011 Eclipse of epsilon Aurigae

    NASA Astrophysics Data System (ADS)

    Gorodenski, S. A.

    2012-02-01

    The purpose of this paper is to report spectroscopic results of epsilon Aurigae during the 2009-2011 eclipse. Spectra of the sodium D lines and an absorption line occurring at approximately 5853Å were taken from February 13, 2010, to October 10, 2011, with an LHIRES III spectrograph and a 16-inch Meade telescope at Blue Hills Observatory in Dewey, Arizona. Equivalent width and radial velocity data support the presence of a void or ring structure within the eclipsing disk, and they support a central disk clearing around an unseen primary central object. The results also indicate the disk does not end at fourth contact but continues for a significant distance. Analysis of radial velocities demonstrated the profile of the 5853Å line has a disk component in addition to the primary F0 star component. A split line at this location was observed. From the equivalent width profile of the 5853Å line the duration of the split line event was estimated to be 101 days. Other lesser results are presented and discussed.

  15. Dynamic Optoelectronic Properties in Perovskite Oxide Thin Films Measured with Ultrafast Transient Absorption & Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Smolin, Sergey Y.

    Ultrafast transient absorption and reflectance spectroscopy are foundational techniques for studying photoexcited carrier recombination mechanisms, lifetimes, and charge transfer rates. Because quantifying photoexcited carrier dynamics is central to the intelligent design and improvement of many solid state devices, these transient optical techniques have been applied to a wide range of semiconductors. However, despite their promise, interpretation of transient absorption and reflectance data is not always straightforward and often relies on assumptions of physical processes, especially with respect to the influence of heating. Studying the material space of perovskite oxides, the careful collection, interpretation, and analysis of ultrafast data is presented here as a guide for future research into novel semiconductors. Perovskite oxides are a class of transition metal oxides with the chemical structure ABO3. Although traditionally studied for their diverse physical, electronic, and magnetic properties, perovskite oxides have gained recent research attention as novel candidates for light harvesting applications. Indeed, strong tunable absorption, unique interfacial properties, and vast chemical flexibility make perovskite oxides a promising photoactive material system. However, there is limited research characterizing dynamic optoelectronic properties, such as recombination lifetimes, which are critical to know in the design of any light-harvesting device. In this thesis, ultrafast transient absorption and reflectance spectroscopy was used to understand these dynamic optoelectronic properties in highquality, thin (<50 nm) perovskite oxide films grown by molecular beam epitaxy. Starting with epitaxial LaFeO3 (LFO) grown on (LaAlO 3)0.3(Sr2AlTaO6)0.7 (LSAT), transient absorption spectroscopy reveals two photoinduced absorption features at the band gap of LFO at 2.4 eV and at the higher energy absorption edge at 3.5 eV. Using a combination of temperature

  16. Growth and spectroscopic properties of Sm3+:KY(WO4)2 crystal

    NASA Astrophysics Data System (ADS)

    Demesh, M. P.; Dernovich, O. P.; Gusakova, N. V.; Yasukevich, A. S.; Kornienko, A. A.; Dunina, E. B.; Fomicheva, L. A.; Pavlyuk, A. A.; Kuleshov, N. V.

    2018-01-01

    A Sm3+:KY(WO4)2 crystal was grown by the modified Czochralski technique. Polarized absorption and fluorescence spectra, as well as a fluorescence decay curve, were recorded at room temperature. Radiative properties such as emission probabilities, branching ratios and radiative lifetimes were investigated within the framework of the Judd-Ofelt theory as well as the theory of f-f transition intensities which takes into account the influence of the excited configurations. Emission cross section spectra were determined. 4G5/2 fluorescence decay was analyzed within the framework of the Inokuti-Hirayama model. The spectroscopic properties of Sm:KYW crystal were compared with those of other Sm3+-doped materials.

  17. Application of spectroscopic techniques in the radiation dosimetry of glasses: An update

    NASA Astrophysics Data System (ADS)

    Natarajan, V.

    2009-07-01

    The colorimetry and thermoluminescence properties of gamma irradiated glass were reported in as early as 1920. The utility of radio-photoluminescence (RPL) of silver activated metaphosphate glass for monitoring high doses of accidental and routine gamma radiation was reported in the 1960s. Since then considerable amount of research work has been carried out to study the thermoluminescence (TL), optical absorption (OA), electron paramagnetic resonance (EPR) and optically stimulated luminescence (OSL) of different commercially available glasses for high as well as low dose applications. A brief review of the progress made in the spectroscopic studies of glasses during the past few decades and the application of glasses for radiation dosimetry has been given in this paper.

  18. 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.

  19. An experimental analysis of a doped lithium fluoride direct absorption solar receiver

    NASA Technical Reports Server (NTRS)

    Kesseli, James; Pollak, Tom; Lacy, Dovie

    1988-01-01

    An experimental analysis of two key elements of a direct absorption solar receiver for use with Brayton solar dynamic systems was conducted. Experimental data are presented on LiF crystals doped with dysprosium, samarium, and cobalt fluorides. In addition, a simulation of the cavity/window environment was performed and a posttest inspection was conducted to evaluate chemical reactivity, transmissivity, and condensation rate.

  20. Quantum-chemical investigations of spectroscopic properties of a fluorescence probe

    NASA Astrophysics Data System (ADS)

    Titova, T. Yu.; Morozova, Yu. P.; Zharkova, O. M.; Artyukhov, V. Ya.; Korolev, B. V.

    2012-09-01

    The prodan molecule (6-propionyl-2-dimethylamino naphthalene) - fluorescence probe - is investigated by quantum-chemical methods of intermediate neglect of differential overlap (INDO) and molecular electrostatic potential (MEP). The dipole moments of the ground and excited states, the nature and position of energy levels, the centers of specific solvation, the rate constants of photoprocesses, and the fluorescence quantum yield are estimated. To elucidate the role of the dimethylamino group in the formation of bands and spectral characteristics, the molecule only with the propionyl group (pron) is investigated. The long-wavelength absorption bands of prodan and pron molecules are interpreted. The results obtained for the prodan molecule by the INDO method with original spectroscopic parameterization are compared with the literature data obtained by the DFT/CIS, ZINDO/S, and AM1/CISD methods.

  1. Single-shot magnetic resonance spectroscopic imaging with partial parallel imaging.

    PubMed

    Posse, Stefan; Otazo, Ricardo; Tsai, Shang-Yueh; Yoshimoto, Akio Ernesto; Lin, Fa-Hsuan

    2009-03-01

    A magnetic resonance spectroscopic imaging (MRSI) pulse sequence based on proton-echo-planar-spectroscopic-imaging (PEPSI) is introduced that measures two-dimensional metabolite maps in a single excitation. Echo-planar spatial-spectral encoding was combined with interleaved phase encoding and parallel imaging using SENSE to reconstruct absorption mode spectra. The symmetrical k-space trajectory compensates phase errors due to convolution of spatial and spectral encoding. Single-shot MRSI at short TE was evaluated in phantoms and in vivo on a 3-T whole-body scanner equipped with a 12-channel array coil. Four-step interleaved phase encoding and fourfold SENSE acceleration were used to encode a 16 x 16 spatial matrix with a 390-Hz spectral width. Comparison with conventional PEPSI and PEPSI with fourfold SENSE acceleration demonstrated comparable sensitivity per unit time when taking into account g-factor-related noise increases and differences in sampling efficiency. LCModel fitting enabled quantification of inositol, choline, creatine, and N-acetyl-aspartate (NAA) in vivo with concentration values in the ranges measured with conventional PEPSI and SENSE-accelerated PEPSI. Cramer-Rao lower bounds were comparable to those obtained with conventional SENSE-accelerated PEPSI at the same voxel size and measurement time. This single-shot MRSI method is therefore suitable for applications that require high temporal resolution to monitor temporal dynamics or to reduce sensitivity to tissue movement.

  2. Biophysical influence of coumarin 35 on bovine serum albumin: Spectroscopic study

    NASA Astrophysics Data System (ADS)

    Bayraktutan, Tuğba; Onganer, Yavuz

    2017-01-01

    The binding mechanism and protein-fluorescence probe interactions between bovine serum albumin (BSA) and coumarin 35 (C35) was investigated by using UV-Vis absorption and fluorescence spectroscopies since they remain major research topics in biophysics. The spectroscopic data indicated that a fluorescence quenching process for BSA-C35 system was occurred. The fluorescence quenching processes were analyzed using Stern-Volmer method. In this regard, Stern-Volmer quenching constants (KSV) and binding constants were calculated at different temperatures. The distance r between BSA (donor) and C35 (acceptor) was determined by exploiting fluorescence resonance energy transfer (FRET) method. Synchronous fluorescence spectra were also studied to observe information about conformational changes. Moreover, thermodynamics parameters were calculated for better understanding of interactions and conformational changes of the system.

  3. Radiative transfer and spectroscopic databases: A line-sampling Monte Carlo approach

    NASA Astrophysics Data System (ADS)

    Galtier, Mathieu; Blanco, Stéphane; Dauchet, Jérémi; El Hafi, Mouna; Eymet, Vincent; Fournier, Richard; Roger, Maxime; Spiesser, Christophe; Terrée, Guillaume

    2016-03-01

    Dealing with molecular-state transitions for radiative transfer purposes involves two successive steps that both reach the complexity level at which physicists start thinking about statistical approaches: (1) constructing line-shaped absorption spectra as the result of very numerous state-transitions, (2) integrating over optical-path domains. For the first time, we show here how these steps can be addressed simultaneously using the null-collision concept. This opens the door to the design of Monte Carlo codes directly estimating radiative transfer observables from spectroscopic databases. The intermediate step of producing accurate high-resolution absorption spectra is no longer required. A Monte Carlo algorithm is proposed and applied to six one-dimensional test cases. It allows the computation of spectrally integrated intensities (over 25 cm-1 bands or the full IR range) in a few seconds, regardless of the retained database and line model. But free parameters need to be selected and they impact the convergence. A first possible selection is provided in full detail. We observe that this selection is highly satisfactory for quite distinct atmospheric and combustion configurations, but a more systematic exploration is still in progress.

  4. Spectroscopic method for Earth-satellite-Earth laser long-path absorption measurements using Retroreflector In Space (RIS)

    NASA Technical Reports Server (NTRS)

    Sugimoto, Nobuo; Minato, Atsushi; Sasano, Yasuhiro

    1992-01-01

    The Retroreflector in Space (RIS) is a single element cube-corner retroreflector with a diameter of 0.5 m designed for earth-satellite-earth laser long-path absorption experiments. The RIS is to be loaded on the Advanced Earth Observing System (ADEOS) satellite which is scheduled for launch in Feb. 1996. The orbit for ADEOS is a sun synchronous subrecurrent polar-orbit with an inclination of 98.6 deg. It has a period of 101 minutes and an altitude of approximately 800 km. The local time at descending node is 10:15-10:45, and the recurrent period is 41 days. The velocity relative to the ground is approximately 7 km/s. In the RIS experiment, a laser beam transmitted from a ground station is reflected by RIS and received at the ground station. The absorption of the intervening atmosphere is measured in the round-trip optical path.

  5. BAT AGN Spectroscopic Survey. I. Spectral Measurements, Derived Quantities, and AGN Demographics

    NASA Astrophysics Data System (ADS)

    Koss, Michael; Trakhtenbrot, Benny; Ricci, Claudio; Lamperti, Isabella; Oh, Kyuseok; Berney, Simon; Schawinski, Kevin; Baloković, Mislav; Baronchelli, Linda; Crenshaw, D. Michael; Fischer, Travis; Gehrels, Neil; Harrison, Fiona; Hashimoto, Yasuhiro; Hogg, Drew; Ichikawa, Kohei; Masetti, Nicola; Mushotzky, Richard; Sartori, Lia; Stern, Daniel; Treister, Ezequiel; Ueda, Yoshihiro; Veilleux, Sylvain; Winter, Lisa

    2017-11-01

    We present the first catalog and data release of the Swift-BAT AGN Spectroscopic Survey. We analyze optical spectra of the majority of the detected AGNs (77%, 642/836)based on their 14-195 keV emission in the 70-month Swift-BAT all-sky catalog. This includes redshift determination, absorption and emission-line measurements, and black hole mass and accretion rate estimates for the majority of obscured and unobscured AGNs (74%, 473/642), with 340 measured for the first time. With ˜90% of sources at z< 0.2, the survey represents a significant advance in the census of hard X-ray-selected AGNs in the local universe. In this first catalog paper, we describe the spectroscopic observations and data sets, and our initial spectral analysis. The FWHMs of the emission lines show broad agreement with the X-ray obscuration (˜94%), such that Sy 1-1.8 have {N}{{H}}< {10}21.9 cm-2, and Seyfert 2 have {N}{{H}}> {10}21.9 cm-2. Seyfert 1.9, however, show a range of column densities. Compared to narrow-line AGNs in the SDSS, the X-ray-selected AGNs have a larger fraction of dusty host galaxies ({{H}}α /{{H}}β > 5), suggesting that these types of AGN are missed in optical surveys. Using the [O III] λ5007/Hβ and [N II] λ6583/Hα emission-line diagnostic, about half of the sources are classified as Seyferts; ˜15% reside in dusty galaxies that lack an Hβ detection, but for which the upper limits on line emission imply either a Seyfert or LINER, ˜ 15 % are in galaxies with weak or no emission lines despite high-quality spectra, and a few percent each are LINERS, composite galaxies, H II regions, or in known beamed AGNs.

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

    NASA Astrophysics Data System (ADS)

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

    2010-02-01

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

  7. Quantum Cascade Laser Absorption Spectroscopy as a Plasma Diagnostic Tool: An Overview

    PubMed Central

    Welzel, Stefan; Hempel, Frank; Hübner, Marko; Lang, Norbert; Davies, Paul B.; Röpcke, Jürgen

    2010-01-01

    The recent availability of thermoelectrically cooled pulsed and continuous wave quantum and inter-band cascade lasers in the mid-infrared spectral region has led to significant improvements and new developments in chemical sensing techniques using in-situ laser absorption spectroscopy for plasma diagnostic purposes. The aim of this article is therefore two-fold: (i) to summarize the challenges which arise in the application of quantum cascade lasers in such environments, and, (ii) to provide an overview of recent spectroscopic results (encompassing cavity enhanced methods) obtained in different kinds of plasma used in both research and industry. PMID:22163581

  8. Quantum cascade laser absorption spectroscopy as a plasma diagnostic tool: an overview.

    PubMed

    Welzel, Stefan; Hempel, Frank; Hübner, Marko; Lang, Norbert; Davies, Paul B; Röpcke, Jürgen

    2010-01-01

    The recent availability of thermoelectrically cooled pulsed and continuous wave quantum and inter-band cascade lasers in the mid-infrared spectral region has led to significant improvements and new developments in chemical sensing techniques using in-situ laser absorption spectroscopy for plasma diagnostic purposes. The aim of this article is therefore two-fold: (i) to summarize the challenges which arise in the application of quantum cascade lasers in such environments, and, (ii) to provide an overview of recent spectroscopic results (encompassing cavity enhanced methods) obtained in different kinds of plasma used in both research and industry.

  9. Absorption degree analysis on biogas separation with ionic liquid systems.

    PubMed

    Zhang, Xin; Zhang, Suojiang; Bao, Di; Huang, Ying; Zhang, Xiangping

    2015-01-01

    For biogas upgrading, present work mainly focuses on either thermodynamics or mass transfer properties. A systematical study on these two aspects is important for developing a new biogas separation process. In this work, a new criterion "absorption degree", which combines both thermodynamics and mass transfer properties, was proposed for the first time to comprehensively evaluate the absorption performance. Henry's law constants of CO2 and CH4 in ionic liquids-polyethylene glycol dimethyl ethers mixtures were investigated. The liquid-side mass transfer coefficients (kL) were determined. The results indicate that IL-NHD mixtures exhibit not only a high CO2/CH4 selectivity, but also a fast kL for CO2 absorption. The [bmim][NO3]+NHD mixtures present a high absorption degree value for CO2 but a low value for CH4. For presenting a highest relative absorption degree value, the 50wt% [bmim][NO3]+50wt% NHD mixture is recommended for biogas upgrading. Copyright © 2014 Elsevier Ltd. All rights reserved.

  10. Thumb-size ultrasonic-assisted spectroscopic imager for in-situ glucose monitoring as optional sensor of conventional dialyzers

    NASA Astrophysics Data System (ADS)

    Nogo, Kosuke; Mori, Keita; Qi, Wei; Hosono, Satsuki; Kawashima, Natsumi; Nishiyama, Akira; Wada, Kenji; Ishimaru, Ichiro

    2016-03-01

    We proposed the ultrasonic-assisted spectroscopic imaging for the realization of blood-glucose-level monitoring during dialytic therapy. Optical scattering and absorption caused by blood cells deteriorate the detection accuracy of glucose dissolved in plasma. Ultrasonic standing waves can agglomerate blood cells at nodes. In contrast, around anti-node regions, the amount of transmitted light increases because relatively clear plasma appears due to decline the number of blood cells. Proposed method can disperse the transmitted light of plasma without time-consuming pretreatment such as centrifugation. To realize the thumb-size glucose sensor which can be easily attached to dialysis tubes, an ultrasonic standing wave generator and a spectroscopic imager are required to be small. Ultrasonic oscillators are ∅30[mm]. A drive circuit of oscillators, which now size is 41×55×45[mm], is expected to become small. The trial apparatus of proposed one-shot Fourier spectroscopic imager, whose size is 30×30×48[mm], also can be little-finger size in principal. In the experiment, we separated the suspension mixed water and micro spheres (Θ10[mm) into particles and liquid regions with the ultrasonic standing wave (frequency: 2[MHz]). Furthermore, the spectrum of transmitted light through the suspension could be obtained in visible light regions with a white LED.

  11. Spectroscopic properties of Sm3 + ions doped Alkaliborate glasses for photonics applications

    NASA Astrophysics Data System (ADS)

    Nagaraj, R.; Suthanthirakumar, P.; Vijayakumar, R.; Marimuthu, K.

    2017-10-01

    A new series of Sm3 + doped alkaliborate glasses have been prepared by melt quenching technique and their structural and spectroscopic properties were analysed employing XRD, FTIR, optical absorption, photoluminescence and decay spectral measurements in order to explore their suitability for photonic applications. The amorphous nature have been confirmed through XRD analysis and the FTIR spectra reveal the presence of fundamental stretching and bending vibrations of the borate networks in the prepared glasses. From the absorption peak positions, bonding parameter (δ) values were calculated to examine the nature of the metal-ligand bond. The optical band gap (Eopt) corresponds to the direct and indirect allowed transitions and the Urbach energies (ΔE) were calculated from the absorption spectra to understand the electronic band structure of the studied glasses. The Judd-Ofelt (JO) intensity parameters Ωλ (λ = 2, 4 and 6) were determined to explore the symmetry of the ligand environment around the Sm3 + ions in the studied glasses. The luminescence spectra exhibit four emission bands in the visible region due to the 4G5/2 → 6H5/2, 6H7/2, 6H9/2 and 6H11/2 transitions. The radiative parameters such as transition probability (A), stimulated emission cross-section (σPE), branching ratios (βR) and radiative lifetime (τR) have been determined from the luminescence spectra using JO theory to ensure the suitability of the studied glasses for optoelectronic applications. The luminescence spectra were characterized through CIE 1931 chromaticity diagram to examine the dominant emission color of the studied glasses. The lifetime values of the Sm3 + doped studied glasses pertaining to the 4G5/2 excited level have been determined through decay curve measurements and the non-exponential decay curves were fitted to the Inokuti-Hirayama model to analyze the energy transfer mechanism between the nearby Sm3 + ions. The obtained results were discussed and compared with the

  12. Wavelength modulation spectroscopy--digital detection of gas absorption harmonics based on Fourier analysis.

    PubMed

    Mei, Liang; Svanberg, Sune

    2015-03-20

    This work presents a detailed study of the theoretical aspects of the Fourier analysis method, which has been utilized for gas absorption harmonic detection in wavelength modulation spectroscopy (WMS). The lock-in detection of the harmonic signal is accomplished by studying the phase term of the inverse Fourier transform of the Fourier spectrum that corresponds to the harmonic signal. The mathematics and the corresponding simulation results are given for each procedure when applying the Fourier analysis method. The present work provides a detailed view of the WMS technique when applying the Fourier analysis method.

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

    NASA Astrophysics Data System (ADS)

    Pishva, Davar

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

  14. Synthesis, spectroscopic, thermal and antimicrobial investigations of charge-transfer complexes formed from the drug procaine hydrochloride with quinol, picric acid and TCNQ

    NASA Astrophysics Data System (ADS)

    Adam, Abdel Majid A.

    2012-12-01

    Intermolecular charge-transfer or proton-transfer complexes between the drug procaine hydrochloride (PC-HCl) as a donor and quinol (QL), picric acid (PA) or 7,7',8,8'-tetracyanoquinodimethane (TCNQ) as a π-acceptor have been synthesized and spectroscopically studied in methanol at room temperature. Based on elemental analyses and photometric titrations, the stoichiometry of the complexes (donor:acceptor molar ratios) was determined to be 1:1 for all three complexes. The formation constant (KCT), molar extinction coefficient (ɛCT) and other spectroscopic data have been determined using the Benesi-Hildebrand method and its modifications. The newly synthesized CT complexes have been characterized via elemental analysis, IR, Raman, 1H NMR, and electronic absorption spectroscopy. The morphological features of these complexes were investigated using scanning electron microscopy (SEM), and the sharp, well-defined Bragg reflections at specific 2θ angles have been identified from the powder X-ray diffraction patterns. Thermogravimetric analyses (TGAs) and kinetic thermodynamic parameters were also used to investigate the thermal stability of the synthesized solid CT complexes. Finally, the CT complexes were screened for their antibacterial and antifungal activities against various bacterial and fungal strains, and only the complex obtained using picric acid exhibited moderate antibacterial activity against all of the tested strains.

  15. COMPREHENSIVE ANALYSIS OF BIOLOGICALLY RELEVANT ARSENICALS BY PH-SELECTIVE HYDRIDE GENERATION-ATOMIC ABSORPTION SPECTROMETRY

    EPA Science Inventory


    A method based on pH-selective generation and separation of arsines is commonly used for analysis of inorganic, methylated, and dimethylated trivalent and pentavalent arsenicals by hydride generation-atomic absorption spectrometry (HG-AAS). We have optimized this method to pe...

  16. Observation of Frenkel and charge transfer excitons in pentacene single crystals using spectroscopic generalized ellipsometry

    NASA Astrophysics Data System (ADS)

    Qi, Dongchen; Su, Haibin; Bastjan, M.; Jurchescu, O. D.; Palstra, T. M.; Wee, Andrew T. S.; Rübhausen, M.; Rusydi, A.

    2013-09-01

    We report on the emerging and admixture of Frenkel and charge transfer (CT) excitons near the absorption onset in pentacene single crystals. Using high energy-resolution spectroscopic generalized ellipsometry with in-plane polarization dependence, the excitonic nature of three lowest lying excitations is discussed. Their distinct polarization dependence strongly indicates the presence of both Frenkel and CT types of excitons near the excitation onset. In particular, the peculiar polarization behavior of the second excitation can only be rationalized by taking into account the inherent CT transition dipole moment. This observation has important implications for the pentacene-based optoelectronic devices.

  17. SPECTROSCOPIC ONLINE MONITORING FOR PROCESS CONTROL AND SAFEGUARDING OF RADIOCHEMICAL STREAMS

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

    Bryan, Samuel A.; Levitskaia, Tatiana G.

    2013-09-29

    There is a renewed interest worldwide to promote the use of nuclear power and close the nuclear fuel cycle. The long term successful use of nuclear power is critically dependent upon adequate and safe processing and disposition of the used nuclear fuel. Liquid-liquid extraction is a separation technique commonly employed for the processing of the dissolved used nuclear fuel. The instrumentation used to monitor these processes must be robust, require little or no maintenance, and be able to withstand harsh environments such as high radiation fields and aggressive chemical matrices. This paper summarizes application of the absorption and vibrational spectroscopicmore » techniques supplemented by physicochemical measurements for radiochemical process monitoring. In this context, our team experimentally assessed the potential of Raman and spectrophotometric techniques for online real-time monitoring of the U(VI)/nitrate ion/nitric acid and Pu(IV)/Np(V)/Nd(III), respectively, in solutions relevant to spent fuel reprocessing. These techniques demonstrate robust performance in the repetitive batch measurements of each analyte in a wide concentration range using simulant and commercial dissolved spent fuel solutions. Spectroscopic measurements served as training sets for the multivariate data analysis to obtain partial least squares predictive models, which were validated using on-line centrifugal contactor extraction tests. Satisfactory prediction of the analytes concentrations in these preliminary experiments warrants further development of the spectroscopy-based methods for radiochemical process control and safeguarding. Additionally, the ability to identify material intentionally diverted from a liquid-liquid extraction contactor system was successfully tested using on-line process monitoring as a means to detect the amount of material diverted. A chemical diversion and detection from a liquid-liquid extraction scheme was demonstrated using a centrifugal contactor

  18. Time-resolved absorption and hemoglobin concentration difference maps: a method to retrieve depth-related information on cerebral hemodynamics.

    NASA Astrophysics Data System (ADS)

    Montcel, Bruno; Chabrier, Renée; Poulet, Patrick

    2006-12-01

    Time-resolved diffuse optical methods have been applied to detect hemodynamic changes induced by cerebral activity. We describe a near infrared spectroscopic (NIRS) reconstruction free method which allows retrieving depth-related information on absorption variations. Variations in the absorption coefficient of tissues have been computed over the duration of the whole experiment, but also over each temporal step of the time-resolved optical signal, using the microscopic Beer-Lambert law.Finite element simulations show that time-resolved computation of the absorption difference as a function of the propagation time of detected photons is sensitive to the depth profile of optical absorption variations. Differences in deoxyhemoglobin and oxyhemoglobin concentrations can also be calculated from multi-wavelength measurements. Experimental validations of the simulated results have been obtained for resin phantoms. They confirm that time-resolved computation of the absorption differences exhibited completely different behaviours, depending on whether these variations occurred deeply or superficially. The hemodynamic response to a short finger tapping stimulus was measured over the motor cortex and compared to experiments involving Valsalva manoeuvres. Functional maps were also calculated for the hemodynamic response induced by finger tapping movements.

  19. Time-resolved absorption and hemoglobin concentration difference maps: a method to retrieve depth-related information on cerebral hemodynamics.

    PubMed

    Montcel, Bruno; Chabrier, Renée; Poulet, Patrick

    2006-12-11

    Time-resolved diffuse optical methods have been applied to detect hemodynamic changes induced by cerebral activity. We describe a near infrared spectroscopic (NIRS) reconstruction free method which allows retrieving depth-related information on absorption variations. Variations in the absorption coefficient of tissues have been computed over the duration of the whole experiment, but also over each temporal step of the time-resolved optical signal, using the microscopic Beer-Lambert law.Finite element simulations show that time-resolved computation of the absorption difference as a function of the propagation time of detected photons is sensitive to the depth profile of optical absorption variations. Differences in deoxyhemoglobin and oxyhemoglobin concentrations can also be calculated from multi-wavelength measurements. Experimental validations of the simulated results have been obtained for resin phantoms. They confirm that time-resolved computation of the absorption differences exhibited completely different behaviours, depending on whether these variations occurred deeply or superficially. The hemodynamic response to a short finger tapping stimulus was measured over the motor cortex and compared to experiments involving Valsalva manoeuvres. Functional maps were also calculated for the hemodynamic response induced by finger tapping movements.

  20. Spectroscopic characterization of N = 9 armchair graphene nanoribbons

    DOE PAGES

    Senkovskiy, B. V.; Haberer, D.; Usachov, D. Yu.; ...

    2017-07-03

    In this study, we investigate the N = 9 atoms wide armchair-type graphene nanoribbons (9-AGNRs) by performing a comprehensive spectroscopic and microscopic characterization of this novel material. In particular, we use X-ray photoelectron, near edge X-ray absorption fine structure, scanning tunneling, polarized Raman and angle-resolved photoemission (ARPES) spectroscopies. The ARPES measurements are aided by calculations of the photoemission matrix elements which yield the position in k space having the strongest photoemission cross section. Comparison with well-studied narrow N = 7 AGNRs shows that the effective electron mass in 9-AGNRs is reduced by two times and the valence band maximum ismore » shifted to lower binding energy by ~0.6 eV. In polarized Raman measurements of the aligned 9-AGNR, we reveal anisotropic signal depending upon the phonon symmetry. To conclude, our results indicate the 9-AGNRs are a novel 1D semiconductor with a high potential in nanoelectronic applications.« less

  1. Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT

    NASA Astrophysics Data System (ADS)

    Bardak, F.; Karaca, C.; Bilgili, S.; Atac, A.; Mavis, T.; Asiri, A. M.; Karabacak, M.; Kose, E.

    2016-08-01

    Isophthalic acid (C6H4(CO2H)2) is a noteworthy organic compound widely used in coating and synthesis of resins and the production of commercially important polymers such as drink plastic bottles. The effects of isophthalic acid (IPA) on human health, toxicology, and biodegradability are the main focus of many researchers. Because structural and spectroscopic investigation of molecules provides a deep understanding of interactional behaviors of compounds, this study stands for exploring those features. Therefore, the spectroscopic, structural, electronic, and thermodynamical properties of IPA were thoroughly studied in this work experimentally using UV-Vis, 1H and 13C NMR, FT-IR, FT-Raman and theoretically via DFT and TD-DFT calculations. The UV-Vis absorption spectrum in water was taken in the region 200-400 nm. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The infrared and Raman spectra of the solid IPA were recorded in the range of 4000-400 cm- 1 and 3500-50 cm- 1, respectively. DFT and TD-DFT calculations were performed at the level of B3LYP/6-311++G(d,p) in determination of geometrical structure, electronic structure analysis and normal mode. The 13C and 1H nuclear magnetic resonance (NMR) spectra were estimated by using the gauge-invariant atomic orbital (GIAO) method. The scaled quantum mechanics (SQM) method was used to determine the total energy distribution (TED) to assign the vibrational modes accurately. Weak interactions such as hydrogen bonding and Van der Walls were analyzed via reduced density gradient (RDG) analysis in monomeric and dimeric forms. Furthermore, the excitation energies, density of state (DOS) diagram, thermodynamical properties, molecular electro-static potential (MEP), and nonlinear optical (NLO) properties were obtained.

  2. High resolution spectroscopic optical coherence tomography in the 900-1100 nm wavelength range

    NASA Astrophysics Data System (ADS)

    Bizheva, Kostadinka K.; Povazay, Boris; Apolonski, Alexander A.; Unterhuber, Angelika; Hermann, Boris; Sattmann, Harald; Russell, Phillip S. J.; Krausz, Ferenc; Fercher, Adolf F.; Drexler, Wolfgang

    2002-06-01

    We demonstrate for the first time optical coherence tomography (OCT) in the 900-1100 nm wavelength range. A photonic crystal fiber (PCF) in combination with a sub-15fs Ti:sapphire laser is used to produce an emission spectrum with an optical bandwidth of 35 nm centered at ~1070 nm. Coupling the light from the PCF based source to an optimized free space OCT system results in ~15 micrometers axial resolution in air, corresponding to ~10 micrometers in biological tissue. The near infrared wavelength range around 1100 nm is very attractive for high resolution ophthalmologic OCT imaging of the anterior and posterior eye segment with enhanced penetration. The emission spectrum of the PCF based light source can also be reshaped and tuned to cover the wavelength region around 950-970 nm, where water absorption has a local peak. Therefore, the OCT system described in this paper can also be used for spatially resolved water absorption measurements in non-transparent biological tissue. A preliminary qualitative spectroscopic Oct measurement in D2O and H2 O phantoms is described in this paper.

  3. A spectroscopic analysis of three cataclysmic variable stars

    NASA Astrophysics Data System (ADS)

    Unda-Sanzana, E.

    2005-02-01

    Cataclysmic variable stars (CVs) are binary systems in which matter is transferred from a low mass star to a white dwarf via an accretion disc. My thesis is a spectroscopic study of three of these objects: U Gem, GD 552 and GY Cnc. I present high-resolution optical spectra of U Gem taken during quiescence. For U Gem, the radial velocity semi-amplitude of the white dwarf, K1, is accurately known thanks to a direct observation by Long et al. (1999). I find that even with these data the optical measurements are seriously distorted compared to the known value, which is not recovered to better than 20%. Doppler tomograms show emission at low velocity, close to the centre of mass, and a transient and sharp absorption feature is seen in the Balmer lines close to eclipse. I suggest that stellar prominences may explain part of these features. I study two features detected in HeII 4686.75 angstroms. They seem to be produced in the bright spot. The narrower feature has a velocity close to that of the accretion disc in the impact region. I present evidence of weak spiral structure, which may support explanations for ``spiral shocks'' based upon 3-body effects. I apply a method of isophote fitting to search for evidence of stream-disc overflow, but fail to uncover any. I detect evidence of irradiation of the mass donor with shielding by the disc: I estimate an H/R ratio between 0.15 and 0.20. For GD 552 I present spectroscopy taken with the aim of detecting emission from the mass donor. I fail to do so at a level which allows me to rule out the presence of a near-main-sequence star donor. Given GD 552's orbital period of 103 minutes, this suggests instead that it may be a system that has evolved through the 80 minute orbital period minimum of CVs and now has a brown dwarf mass donor. Finally, I give a first look at high-resolution data for GY Cnc, whose dynamical parameters make it a near-perfect twin of U Gem. I find several surprising features: the bright spot is completely

  4. Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

    PubMed

    Rocha-Rinza, Toms; Christiansen, Ove; Rajput, Jyoti; Gopalan, Aravind; Rahbek, Dennis B; Andersen, Lars H; Bochenkova, Anastasia V; Granovsky, Alexander A; Bravaya, Ksenia B; Nemukhin, Alexander V; Christiansen, Kasper Lincke; Nielsen, Mogens Brøndsted

    2009-08-27

    Photoabsorption spectra of deprotonated trans p-coumaric acid and two of its methyl substituted derivatives have been studied in gas phase both experimentally and theoretically. We have focused on the spectroscopic effect of the location of the two possible deprotonation sites on the trans p-coumaric acid which originate to either a phenoxide or a carboxylate. Surprisingly, the three chromophores were found to have the same absorption maximum at 430 nm, in spite of having different deprotonation positions. However, the absorption of the chromophore in polar solution is substantially different for the distinct deprotonation locations. We also report on the time scales and pathways of relaxation after photoexcitation for the three photoactive yellow protein chromophore derivatives. As a result of these experiments, we could detect the phenoxide isomer within the deprotonated trans p-coumaric acid in gas phase; however, the occurrence of the carboxylate is uncertain. Several computational methods were used simultaneously to provide insights and assistance in the interpretation of our experimental results. The calculated excitation energies S(0)-S(1) are in good agreement with experiment for those systems having a negative charge on a phenoxide moiety. Although our augmented multiconfigurational quasidegenerate perturbation theory calculations agree with experiment in the description of the absorption spectrum of anions with a carboxylate functional group, there are some puzzling disagreements between experiment and some calculational methods in the description of these systems.

  5. Spectroscopic investigation of zinc tellurite glasses doped with Yb3 + and Er3 + ions

    NASA Astrophysics Data System (ADS)

    Bilir, Gökhan; Kaya, Ayfer; Cinkaya, Hatun; Eryürek, Gönül

    2016-08-01

    This paper presents a detailed spectroscopic investigation of zinc tellurite glasses with the compositions (0.80 - x - y) TeO2 + (0.20) ZnO + xEr2O3 + yYb2O3 (x = 0, y = 0; x = 0.004, y = 0; x = 0, y = 0.05 and x = 0.004, y = 0.05 per moles). The samples were synthesized by the conventional melt quenching method. The optical absorption and emission measurements were conducted at room temperature to determine the spectral properties of lanthanides doped zinc tellurite glasses and, to study the energy transfer processes between dopant lanthanide ions. The band gap energies for both direct and indirect possible transitions and the Urbach energies were measured from the absorption spectra. The absorption spectra of the samples were analyzed by using the Judd-Ofelt approach. The effect of the ytterbium ions on the emission properties of erbium ions was investigated and the energy transfer processes between dopant ions were studied by measuring the up-conversion emission properties of the materials. The color quality parameters of obtained visible up-conversion emission were also determined as well as possibility of using the Er3 + glasses as erbium doped fiber amplifiers at 1.55 μm in infrared emission region.

  6. 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.

  7. Synthesis, spectroscopic properties and theoretical studies of bis-Schiff bases derived from polyamine and pyrazolones.

    PubMed

    Ren, Tiegang; Liu, Shuyun; Li, Guihui; Zhang, Jinglai; Guo, Jia; Li, Weijie; Yang, Lirong

    2012-11-01

    A series of novel bis-Schiff base were synthesized from 1-aryl-3-methyl-4-benzoyl-5-pyrazolones and diethylenetriamine (or triethylenetetramine) as the starting materials. All of these bis-Schiff bases were characterized by means of NMR, IR, and MS. The UV-vis absorption spectra and fluorescent spectra of these bis-Schiff bases were also measured. Moreover, the B3LYP/6-31G(d) method was used to optimize the ground state geometry of the bis-Schiff bases; and the UV-vis spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVDZ basis set of TD-B3LYP method. It has been found that all of these bis-Schiff bases show a remarkable absorption peak in a wavelength range of 270-340 nm; and their maximum emission peaks are around 348 nm. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. Fluorescence Spectroscopic Properties of Normal and Abnormal Biomedical Materials

    NASA Astrophysics Data System (ADS)

    Pradhan, Asima

    Steady state and time-resolved optical spectroscopy and native fluorescence is used to study the physical and optical properties occurring in diseased and non-diseased biological human tissue, in particular, cancer of the human breast, artery and the dynamics of a photosensitizer useful in photodynamic therapy. The main focus of the research is on the optical properties of cancer and atherosclerotic tissues as compared to their normal counterparts using the different luminescence based spectroscopic techniques such as steady state fluorescence, time-resolved fluorescence, excitation spectroscopy and phosphorescence. The excitation and steady-state spectroscopic fluorescence using visible excitation wavelength displays a difference between normal and malignant tissues. This difference is attributed to absorption of the emission by hemoglobin in normal tissues. This method using 488nm fails to distinguish neoplastic tissue such as benign tissues and tumors from malignant tumors. The time-resolved fluorescence at visible, near -uv and uv excitation wavelengths display non-exponential profiles which are significantly different for malignant tumors as compared to non-malignant tissues only with uv excitation. The differences observed with visible and near-uv excitation wavelengths are not as significant. The non-exponential profiles are interpreted as due to a combination of fluorophores along with the action of non-radiative processes. Low temperature luminescence studies confirm the occurrence of non-radiative decay processes while temporal studies of various relevant biomolecules indicate the probable fluorophores responsible for the observed signal in tissues. Phosphorescence from human tissues have been observed for the first time and lifetimes of a few hundred nanoseconds are measured for malignant and benign tissues. Time-resolved fluorescence studies of normal artery and atherosclerotic plaque have shown that a combination of two excitation wavelengths can

  9. Description of the Role of Shot Noise in Spectroscopic Absorption and Emission Measurements with Photodiode and Photomultiplier Tube Detectors: Information for an Instrumental Analysis Course

    ERIC Educational Resources Information Center

    McClain, Robert L.; Wright, John C.

    2014-01-01

    A description of shot noise and the role it plays in absorption and emission measurements using photodiode and photomultiplier tube detection systems is presented. This description includes derivations of useful forms of the shot noise equation based on Poisson counting statistics. This approach can deepen student understanding of a fundamental…

  10. 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)

  11. High sensitivity CRDS of CO2 in the 1.74 μm transparency window. A validation test for the spectroscopic databases

    NASA Astrophysics Data System (ADS)

    Čermák, P.; Karlovets, E. V.; Mondelain, D.; Kassi, S.; Perevalov, V. I.; Campargue, A.

    2018-03-01

    The very weak absorption spectrum of natural CO2 near 1.74 μm (5702-5879 cm-1) is studied at high sensitivity. The investigated region corresponds to a transparency window of very weak opacity which is of particular interest for Venus. Very weak lines with intensity value as low as 10-30 cm/molecule at 296 K are detected by Cavity Ring Down Spectroscopy. On the basis of the predictions of effective Hamiltonian models, 1135 lines of six carbon dioxide isotopologues - 12C16O2, 13C16O2, 16O12C18O, 16O12C17O, 16O13C18O and 16O13C17O - were rovibrationnally assigned to 26 bands. The accurate spectroscopic parameters of 16 bands are determined from standard band-by-band analysis (typical rms deviations of the line positions are 8 × 10-4 cm-1). These newly observed bands include perturbed bands, weak hot bands and bands of minor isotopologues (in particular 16O12C18O in natural abundance) and provide critical validation tests for the most recent spectroscopic databases. The comparison to the Carbon Dioxide Spectroscopic Databank (CDSD), HITRAN2016 database and recent ab initio line lists is presented. Deficiencies are evidenced for some weak perpendicular bands of the HITRAN2016 list and identified as due to inaccurate CDSD intensities which were preferred to ab initio intensities. While Ames and UCL ab initio intensities are believed to be accurate within a few % for the strong unperturbed bands, the reported measurements allow testing important (>50%) differences between ab initio values of some weak perturbed bands.

  12. Quantitative probe of the transition metal redox in battery electrodes through soft x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Li, Qinghao; Qiao, Ruimin; Wray, L. Andrew; Chen, Jun; Zhuo, Zengqing; Chen, Yanxue; Yan, Shishen; Pan, Feng; Hussain, Zahid; Yang, Wanli

    2016-10-01

    Most battery positive electrodes operate with a 3d transition-metal (TM) reaction centre. A direct and quantitative probe of the TM states upon electrochemical cycling is valuable for understanding the detailed cycling mechanism and charge diffusion in the electrodes, which is related with many practical parameters of a battery. This review includes a comprehensive summary of our recent demonstrations of five different types of quantitative analysis of the TM states in battery electrodes based on soft x-ray absorption spectroscopy and multiplet calculations. In LiFePO4, a system of a well-known two-phase transformation type, the TM redox could be strictly determined through a simple linear combination of the two end-members. In Mn-based compounds, the Mn states could also be quantitatively evaluated, but a set of reference spectra with all the three possible Mn valences needs to be deliberately selected and considered in the fitting. Although the fluorescence signals suffer the self-absorption distortion, the multiplet calculations could consider the distortion effect, which allows a quantitative determination of the overall Ni oxidation state in the bulk. With the aid of multiplet calculations, one could also achieve a quasi-quantitative analysis of the Co redox evolution in LiCoO2 based on the energy position of the spectroscopic peak. The benefit of multiplet calculations is more important for studying electrode materials with TMs of mixed spin states, as exemplified by the quantitative analysis of the mixed spin Na2-x Fe2(CN)6 system. At the end, we showcase that such quantitative analysis could provide valuable information for optimizing the electrochemical performance of Na0.44MnO2 electrodes for Na-ion batteries. The methodology summarized in this review could be extended to other energy application systems with TM redox centre for detailed analysis, for example, fuel cell and catalytic materials.

  13. X-ray Absorption Spectroscopic and Theoretical Studies on (L)2[Cu2(S2)n]2+ Complexes: Disulfide Versus Disulfide(•1−) Bonding

    PubMed Central

    Sarangi, Ritimukta; York, John T.; Helton, Matthew E.; Fujisawa, Kiyoshi; Karlin, Kenneth D.; Tolman, William B.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.

    2008-01-01

    Cu K-, L- and S K-edge X-ray absorption spectroscopic (XAS) data have been combined with density functional theory (DFT) calculations on [{(TMPA)Cu}2S2](ClO4)2 (1), [{Cu[HB(3,5-Pri2pz)3]}2(S2)] (2) and [{(TMEDA)Cu}2(S2)2](OTf)2 (3) to obtain a quantitative description of their ground state wavefunctions. The Cu L-edge intensities give 63% and 37% Cu d-character in the ground state of 1 and 2, respectively while the S K-pre-edge intensities reflect 20% and 48% S character in their ground states. These data indicate a more than two-fold increase in the total disulfide bonding character in 2 relative to 1. The increase in the number of Cu-S bonds in 2 (µ-η2:η2 S22− bridge) compared to 1 ((µ-η1:η1 S22− bridge), dominantly determines the large increase in covalency and Cu-disulfide bond strength in 2. Cu K- and L- and S K-pre-edge energy positions directly demonstrate the CuII/(S2−)2 nature of 3. The two disulfide(•1−)’s in 3 undergo strong bonding interactions which destabilize the resultant filled antibonding π* orbitals of the (S2−)2 fragment relative to the Cu 3d levels. This leads to an inverted bonding scheme in 3 with dominantly ligand based holes in its ground state, consistent with its description as a dicopper(II)-bis-disulfide(•1−) complex. PMID:18076173

  14. Pump absorption in coiled and twisted double-clad hexagonal fiber: effect of launching conditions and core location

    NASA Astrophysics Data System (ADS)

    Dalidet, Romain; Peterka, Pavel; Doya, Valérie; Aubrecht, Jan; Koška, Pavel

    2018-02-01

    Ever extending applications of fiber lasers require energy efficient, high-power, small footprint and reliable fiber lasers and laser wavelength versatility. To meet these demands, next generation of active fibers for high-power fiber lasers is coming out that will eventually offer tailored spectroscopic properties, high robustness and reduced cooling requirements and improved efficiency through tailored pump absorption. We report on numerical modelling of the efficiency of the pump absorption in double clad active fibers with hexagonal shape of the inner cladding cross section and rare-earth-doped core. We analyze both the effect of different radii of the spool on which the fiber is coiled and different fiber twisting rates. Two different launching conditions were investigated: the Gaussian input pump beam and a speckle pattern that mimics the output of the pump laser diode pigtail. We have found that by asymmetric position of the rare-earth-doped core we can significantly improve the pump absorption.

  15. Spectroscopic analysis of electron trapping levels in pentacene field-effect transistors

    NASA Astrophysics Data System (ADS)

    Park, Chang Bum

    2014-08-01

    Electron trapping phenomena have been investigated with respect to the energy levels of localized trap states and bias-induced device instability effects in pentacene field-effect transistors. The mechanism of the photoinduced threshold voltage shift (ΔVT) is presented by providing a ΔVT model governed by the electron trapping. The trap-and-release behaviour functionalized by photo-irradiation also shows that the trap state for electrons is associated with the energy levels in different positions in the forbidden gap of pentacene. Spectroscopic analysis identifies two kinds of electron trap states distributed above and below the energy of 2.5 eV in the band gap of the pentacene crystal. The study of photocurrent spectra shows the specific trap levels of electrons in energy space that play a substantial role in causing device instability. The shallow and deep trapping states are distributed at two centroidal energy levels of ˜1.8 and ˜2.67 eV in the pentacene band gap. Moreover, we present a systematic energy profile of electron trap states in the pentacene crystal for the first time.

  16. Spectroscopic analysis of bladder cancer tissues using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Al-Muslet, Nafie A.; Ali, Essam E.

    2012-03-01

    Bladder cancer is one of the most common cancers in Africa. It takes several days to reach a diagnosis using histological examinations of specimens obtained by endoscope, which increases the medical expense. Recently, spectroscopic analysis of bladder cancer tissues has received considerable attention as a diagnosis technique due to its sensitivity to biochemical variations in the samples. This study investigated the use of Fourier transform infrared (FTIR) spectroscopy to analyze a number of bladder cancer tissues. Twenty-two samples were collected from 11 patients diagnosed with bladder cancer from different hospitals without any pretreatment. From each patient two samples were collected, one normal and another cancerous. FTIR spectrometer was used to differentiate between normal and cancerous bladder tissues via changes in spectra of these samples. The investigations detected obvious changes in the bands of proteins (1650, 1550 cm-1), lipids (2925, 2850 cm-1), and nucleic acid (1080, 1236 cm-1). The results show that FTIR spectroscopy is promising as a rapid, accurate, nondestructive, and easy to use alternative method for identification and diagnosis of bladder cancer tissues.

  17. Intravascular Raman spectroscopic catheter for molecular diagnosis of atherosclerotic coronary disease

    NASA Astrophysics Data System (ADS)

    Komachi, Yuichi; Sato, Hidetoshi; Tashiro, Hideo

    2006-10-01

    An intravascular catheter for Raman spectroscopic detection and analysis of coronary atherosclerotic disease has been developed. The catheter, having an outer diameter of 2 mm, consisted of a side-view-type micro-Raman probe, an imaging fiber bundle, a working channel (injection drain), and a balloon. By inflating the balloon, the probe was brought close to the inner wall of a modeled blood flow system and detected a phantom target buried in the wall. Results obtained demonstrate the possibility of using the spectroscopic catheter for molecular diagnosis of coronary lesions.

  18. The origin, composition and history of cometary ices from spectroscopic studies

    NASA Technical Reports Server (NTRS)

    Allamandola, L. J.

    1989-01-01

    The spectroscopic analysis of pristine cometary material provides a very important probe of the chemical identity of the material as well as of the physical and chemical conditions which prevailed during the comet's history. Concerning classical spectroscopy, the spectral regions which will most likely prove most useful are the infrared, the visible and ultraviolet. Newer spectroscopic techniques which have the potential to provide equally important information include nuclear magnetic resonance (NMR) and electron spin resonance (ESR). Each technique is summarized with emphasis placed on the kind of information which can be obtained.

  19. Infrared spectroscopic ellipsometry of micrometer-sized SiO2 line gratings

    NASA Astrophysics Data System (ADS)

    Walder, Cordula; Zellmeier, Matthias; Rappich, Jörg; Ketelsen, Helge; Hinrichs, Karsten

    2017-09-01

    For the design and process control of periodic nano-structured surfaces spectroscopic ellipsometry is already established in the UV-VIS spectral regime. The objective of this work is to show the feasibility of spectroscopic ellipsometry in the infrared, exemplarily, on micrometer-sized SiO2 line gratings grown on silicon wafers. The grating period ranges from 10 to about 34 μm. The IR-ellipsometric spectra of the gratings exhibit complex changes with structure variations. Especially in the spectral range of the oxide stretching modes, the presence of a Rayleigh singularity can lead to pronounced changes of the spectrum with the sample geometry. The IR-ellipsometric spectra of the gratings are well reproducible by calculations with the RCWA method (Rigorous Coupled Wave Analysis). Therefore, infrared spectroscopic ellipsometry allows the quantitative characterization and process control of micrometer-sized structures.

  20. Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures

    NASA Astrophysics Data System (ADS)

    Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.

    2014-01-01

    The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

  1. Simulation of X-ray transient absorption for following vibrations in coherently ionized F2 molecules

    NASA Astrophysics Data System (ADS)

    Dutoi, Anthony D.; Leone, Stephen R.

    2017-01-01

    Femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core-valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

  2. Glutathione binding to dirhodium tetraacetate: a spectroscopic, mass spectral and computational study of an anti-tumour compound.

    PubMed

    Wong, Daisy L; Zhang, Angel; Faponle, Abayomi S; de Visser, Sam P; Stillman, Martin J

    2017-05-24

    Glutathione (γ-l-glutamyl-l-cysteinyl-glycine) is a ubiquitous tripeptide found in all plants and animals. Glutathione has key roles as a metallochaperone and as a cellular thiol involved in metabolism. Little is known about how glutathione interacts with organometallic compounds in vivo. Here, we report the reactions of glutathione in vitro with dirhodium(ii) tetraacetate (tetrakis(μ-acetato)dirhodium(ii), Rh 2 (OAc) 4 ), a compound with anti-tumour properties. Electrospray ionization mass spectrometry, UV-Visible absorption and circular dichroism spectroscopic methods were used to determine the stoichiometries and optical properties of the final conjugate. Computational analyses were used to predict the binding modes of glutathione to the Rh 2 (OAc) 4 , and report on the orbital assignments for the resulting products. We explored the competition by GSH for methionine-bound axial sites on Rh 2 (OAc) 4 to investigate the use of weak thioether to protect its cellular-based anti-cancer activity. Our study highlights the important role that axial ligation would play in deactivating or significantly decreasing the efficacy of this bimetallic anti-tumor drug. The computational data explain the stability of the mono-adduct and the appearance of new absorption bands in the UV region including retention of the Rh-Rh single bond. Additionally, these data show that glutathione can effectively disable the potency of these metallo-drugs through orbital overlap of the entire Rh-Rh core as a result of the strong binding. Electronic absorption spectroscopy, mass spectrometry and computational analysis are a powerful combination in understanding possible chemical reactions in vivo and this information can be used to synthetically tune dirhodium complexes for use in the fight against cancer.

  3. Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths.

    PubMed

    Ross, Matthew; Andersen, Amity; Fox, Zachary W; Zhang, Yu; Hong, Kiryong; Lee, Jae-Hyuk; Cordones, Amy; March, Anne Marie; Doumy, Gilles; Southworth, Stephen H; Marcus, Matthew A; Schoenlein, Robert W; Mukamel, Shaul; Govind, Niranjan; Khalil, Munira

    2018-05-17

    We present a joint experimental and computational study of the hexacyanoferrate aqueous complexes at equilibrium in the 250 meV to 7.15 keV regime. The experiments and the computations include the vibrational spectroscopy of the cyanide ligands, the valence electronic absorption spectra, and Fe 1s core hole spectra using element-specific-resonant X-ray absorption and emission techniques. Density functional theory-based quantum mechanics/molecular mechanics molecular dynamics simulations are performed to generate explicit solute-solvent configurations, which serve as inputs for the spectroscopy calculations of the experiments spanning the IR to X-ray wavelengths. The spectroscopy simulations are performed at the same level of theory across this large energy window, which allows for a systematic comparison of the effects of explicit solute-solvent interactions in the vibrational, valence electronic, and core-level spectra of hexacyanoferrate complexes in water. Although the spectroscopy of hexacyanoferrate complexes in solution has been the subject of several studies, most of the previous works have focused on a narrow energy window and have not accounted for explicit solute-solvent interactions in their spectroscopy simulations. In this work, we focus our analysis on identifying how the local solvation environment around the hexacyanoferrate complexes influences the intensity and line shape of specific spectroscopic features in the UV/vis, X-ray absorption, and valence-to-core X-ray emission spectra. The identification of these features and their relationship to solute-solvent interactions is important because hexacyanoferrate complexes serve as model systems for understanding the photochemistry and photophysics of a large class of Fe(II) and Fe(III) complexes in solution.

  4. Combining weak-lensing tomography and spectroscopic redshift surveys

    DOE PAGES

    Cai, Yan -Chuan; Bernstein, Gary

    2012-05-11

    Redshift space distortion (RSD) is a powerful way of measuring the growth of structure and testing General Relativity, but it is limited by cosmic variance and the degeneracy between galaxy bias b and the growth rate factor f. The cross-correlation of lensing shear with the galaxy density field can in principle measure b in a manner free from cosmic variance limits, breaking the f-b degeneracy and allowing inference of the matter power spectrum from the galaxy survey. We analyze the growth constraints from a realistic tomographic weak lensing photo-z survey combined with a spectroscopic galaxy redshift survey over the samemore » sky area. For sky coverage f sky = 0.5, analysis of the transverse modes measures b to 2-3% accuracy per Δz = 0.1 bin at z < 1 when ~10 galaxies arcmin –2 are measured in the lensing survey and all halos with M > M min = 10 13h –1M ⊙ have spectra. For the gravitational growth parameter parameter γ (f = Ω γ m), combining the lensing information with RSD analysis of non-transverse modes yields accuracy σ(γ) ≈ 0.01. Adding lensing information to the RSD survey improves \\sigma(\\gamma) by an amount equivalent to a 3x (10x) increase in RSD survey area when the spectroscopic survey extends down to halo mass 10 13.5 (10 14) h –1 M ⊙. We also find that the σ(γ) of overlapping surveys is equivalent to that of surveys 1.5-2 times larger if they are separated on the sky. This gain is greatest when the spectroscopic mass threshold is 10 13 -10 14 h –1 M ⊙, similar to LRG surveys. The gain of overlapping surveys is reduced for very deep or very shallow spectroscopic surveys, but any practical surveys are more powerful when overlapped than when separated. As a result, the gain of overlapped surveys is larger in the case when the primordial power spectrum normalization is uncertain by > 0.5%.« less

  5. Photoacoustic spectroscopic studies of polycyclic aromatic hydrocarbons

    NASA Astrophysics Data System (ADS)

    Zaidi, Zahid H.; Kumar, Pardeep; Garg, R. K.

    1999-02-01

    Because of their involvement in environmental pollutants, in carcinogenic activity, plastics, pharmaceuticals, synthesis of some laser dyes and presence in interstellar space etc., Polycyclic aromatic hydrocarbons (PAHs) are important. As their structure and properties can be varied systematically, they form a beautiful class of molecules for experimental and quantum chemical investigations. These molecules are being studied for last several years by using conventional spectroscopy. In recent years, Photoacoustic (PA) spectroscopy has emerged as a new non-destructive technique with unique capability and sensitivity. The PA effect is the process of generation of acoustic waves in a sample resulting from the absorption of photons. This technique not only reveals non- radiative transitions but also provides information about forbidden singlet-triplet transitions which are not observed normally by the conventional spectroscopy. The present paper deals with the spectroscopic studies of some PAH molecules by PA spectroscopy in the region 250 - 400 nm. The CNDO/S-CI method is used to calculate the electronic transitions with the optimized geometries. A good agreement is found between the experimental and calculated results.

  6. Airborne differential absorption lidar system for measurements of atmospheric water vapor and aerosols

    NASA Technical Reports Server (NTRS)

    Carter, Arlen F.; Allen, Robert J.; Mayo, M. Neale; Butler, Carolyn F.; Grossman, Benoist E.; Ismail, Syed; Grant, William B.; Browell, Edward V.; Higdon, Noah S.; Mayor, Shane D.; hide

    1994-01-01

    An airborne differential absorption lidar (DIAL) system has been developed at the NASA Langley Research Center for remote measurements of atmospheric water vapor (H2O) and aerosols. A solid-state alexandrite laser with a 1-pm linewidth and greater than 99.85% spectral purity was used as the on-line transmitter. Solid-state avalanche photodiode detector technology has replaced photomultiplier tubes in the receiver system, providing an average increase by a factor of 1.5-2.5 in the signal-to-noise ratio of the H2O measurement. By incorporating advanced diagnostic and data-acquisition instrumentation into other subsystems, we achieved additional improvements in system operational reliability and measurement accuracy. Laboratory spectroscopic measurements of H2O absorption-line parameters were performed to reduce the uncertainties in our knowledge of the absorption cross sections. Line-center H2O absorption cross sections were determined, with errors of 3-6%, for more than 120 lines in the 720-nm region. Flight tests of the system were conducted during 1989-1991 on the NASA Wallops Flight Facility Electra aircraft, and extensive intercomparison measurements were performed with dew-point hygrometers and H2O radiosondes. The H2O distributions measured with the DIAL system differed by less than 10% from the profiles determined with the in situ probes in a variety of atmospheric conditions.

  7. Catalysts at work: From integral to spatially resolved X-ray absorption spectroscopy

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

    Grunwaldt, Jan-Dierk; Kimmerle, Bertram; Baiker, Alfons

    2009-09-25

    Spectroscopic studies on heterogeneous catalysts have mostly been done in an integral mode. However, in many cases spatial variations in catalyst structure can occur, e.g. during impregnation of pre-shaped particles, during reaction in a catalytic reactor, or in microstructured reactors as the present overview shows. Therefore, spatially resolved molecular information on a microscale is required for a comprehensive understanding of theses systems, partly in ex situ studies, partly under stationary reaction conditions and in some cases even under dynamic reaction conditions. Among the different available techniques, X-ray absorption spectroscopy (XAS) is a well-suited tool for this purpose as the differentmore » selected examples highlight. Two different techniques, scanning and full-field X-ray microscopy/tomography, are described and compared. At first, the tomographic structure of impregnated alumina pellets is presented using full-field transmission microtomography and compared to the results obtained with a scanning X-ray microbeam technique to analyse the catalyst bed inside a catalytic quartz glass reactor. On the other hand, by using XAS in scanning microtomography, the structure and the distribution of Cu(0), Cu(I), Cu(II) species in a Cu/ZnO catalyst loaded in a quartz capillary microreactor could be reconstructed quantitatively on a virtual section through the reactor. An illustrating example for spatially resolved XAS under reaction conditions is the partial oxidation of methane over noble metal-based catalysts. In order to obtain spectroscopic information on the spatial variation of the oxidation state of the catalyst inside the reactor XAS spectra were recorded by scanning with a micro-focussed beam along the catalyst bed. Alternatively, full-field transmission imaging was used to efficiently determine the distribution of the oxidation state of a catalyst inside a reactor under reaction conditions. The new technical approaches together with

  8. Molecular basis of structural make-up of feeds in relation to nutrient absorption in ruminants, revealed with advanced molecular spectroscopy: A review on techniques and models

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

    Rahman, Md. Mostafizar; Yu, Peiqiang

    Progress in ruminant feed research is no more feasible only based on wet chemical analysis, which is merely able to provide information on chemical composition of feeds regardless of their digestive features and nutritive value in ruminants. Studying internal structural make-up of functional groups/feed nutrients is often vital for understanding the digestive behaviors and nutritive values of feeds in ruminant because the intrinsic structure of feed nutrients is more related to its overall absorption. In this article, the detail information on the recent developments in molecular spectroscopic techniques to reveal microstructural information of feed nutrients and the use of nutritionmore » models in regards to ruminant feed research was reviewed. The emphasis of this review was on (1) the technological progress in the use of molecular spectroscopic techniques in ruminant feed research; (2) revealing spectral analysis of functional groups of biomolecules/feed nutrients; (3) the use of advanced nutrition models for better prediction of nutrient availability in ruminant systems; and (4) the application of these molecular techniques and combination of nutrient models in cereals, co-products and pulse crop research. The information described in this article will promote better insight in the progress of research on molecular structural make-up of feed nutrients in ruminants.« less

  9. L-Edge X-ray Absorption Spectroscopic Investigation of {FeNO} 6: Delocalization vs Antiferromagnetic Coupling

    DOE PAGES

    Yan, James J.; Gonzales, Margarita A.; Mascharak, Pradip K.; ...

    2016-12-22

    NO is a classic non-innocent ligand, and iron nitrosyls can have different electronic structure descriptions depending on their spin state and coordination environment. These highly covalent ligands are found in metalloproteins and are also used as models for Fe–O 2 systems. Here, this study utilizes iron L-edge X-ray absorption spectroscopy (XAS), interpreted using a valence bond configuration interaction multiplet model, to directly experimentally probe the electronic structure of the S = 0 {FeNO} 6 compound [Fe(PaPy 3)NO] 2+ (PaPy 3 = N,N-bis(2-pyridylmethyl)amine-N-ethyl-2-pyridine-2-carboxamide) and the S = 0 [Fe(PaPy 3)CO] + reference compound. This method allows separation of the σ-donation andmore » π-acceptor interactions of the ligand through ligand-to-metal and metal-to-ligand charge-transfer mixing pathways. The analysis shows that the {FeNO} 6 electronic structure is best described as Fe III–NO(neutral), with no localized electron in an NO π* orbital or electron hole in an Fe dπ orbital. This delocalization comes from the large energy gap between the Fe–NO π-bonding and antibonding molecular orbitals relative to the exchange interactions between electrons in these orbitals. This study demonstrates the utility of L-edge XAS in experimentally defining highly delocalized electronic structures.« less

  10. Effects of velocity-changing collisions on two-photon and stepwise-absorption spectroscopic line shapes

    NASA Astrophysics Data System (ADS)

    Liao, P. F.; Bjorkholm, J. E.; Berman, P. R.

    1980-06-01

    We report the results of an experimental study of the effects of velocity-changing collisions on two-photon and stepwise-absorption line shapes. Excitation spectra for the 3S12-->3P12-->4D12 transitions of sodium atoms undergoing collisions with foreign gas perturbers are obtained. These spectra are obtained with two cw dye lasers. One laser, the pump laser, is tuned 1.6 GHz below the 3S12-->3P12 transition frequency and excites a nonthermal longitudinal velocity distribution of excited 3P12 atoms in the vapor. Absorption of the second (probe) laser is used to monitor the steady-state excited-state distribution which is a result of collisions with rare gas atoms. The spectra are obtained for various pressures of He, Ne, and Kr gases and are fit to a theoretical model which utilizes either the phenomenological Keilson-Störer or the classical hardsphere collision kernel. The theoretical model includes the effects of collisionally aided excitation of the 3P12 state as well as effects due to fine-structure state-changing collisions. Although both kernels are found to predict line shapes which are in reasonable agreement with the experimental results, the hard-sphere kernel is found superior as it gives a better description of the effects of large-angle scattering for heavy perturbers. Neither kernel provides a fully adequate description over the entire line profile. The experimental data is used to extract effective hard-sphere collision cross sections for collisions between sodium 3P12 atoms and helium, neon, and krypton perturbers.

  11. Infrared spectroscopic near-field mapping of single nanotransistors.

    PubMed

    Huber, A J; Wittborn, J; Hillenbrand, R

    2010-06-11

    We demonstrate the application of scattering-type scanning near-field optical microscopy (s-SNOM) for infrared (IR) spectroscopic material recognition in state-of-the-art semiconductor devices. In particular, we employ s-SNOM for imaging of industrial CMOS transistors with a resolution better than 20 nm, which allows for the first time IR spectroscopic recognition of amorphous SiO(2) and Si(3)N(4) components in a single transistor device. The experimentally recorded near-field spectral signature of amorphous SiO(2) shows excellent agreement with model calculations based on literature dielectric values, verifying that the characteristic near-field contrasts of SiO(2) stem from a phonon-polariton resonant near-field interaction between the probing tip and the SiO(2) nanostructures. Local material recognition by s-SNOM in combination with its capabilities of contact-free and non-invasive conductivity- and strain-mapping makes IR near-field microscopy a versatile metrology technique for nanoscale material characterization and semiconductor device analysis with application potential in research and development, failure analysis and reverse engineering.

  12. Aprotic solvents effect on the UV-visible absorption spectra of bixin.

    PubMed

    Rahmalia, Winda; Fabre, Jean-François; Usman, Thamrin; Mouloungui, Zéphirin

    2014-10-15

    We describe here the effects of aprotic solvents on the spectroscopic characteristics of bixin. Bixin was dissolved in dimethyl sulfoxide, acetone, dichloromethane, ethyl acetate, chloroform, dimethyl carbonate, cyclohexane and hexane, separately, and its spectra in the resulting solutions were determined by UV-visible spectrophotometry at normal pressure and room temperature. We analyzed the effect of aprotic solvents on λmax according to Onsager cavity model and Hansen theory, and determined the approximate absorption coefficient with the Beer-Lambert law. We found that the UV-visible absorption spectra of bixin were found to be solvent dependent. The S0→S2 transition energy of bixin in solution was dependent principally on the refractive index of the solvents and the bixin-solvent dispersion interaction. There was a small influence of the solvents dielectric constant, permanent dipole interaction and hydrogen bonding occurred between bixin and solvents. The absorbance of bixin in various solvents, with the exception of hexane, increased linearly with concentration. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. 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.

  14. Spectroscopic data for thermal infrared remote sensing

    NASA Technical Reports Server (NTRS)

    Varanasi, P.; Nemtchinov, V.; Li, Z.

    1995-01-01

    There has been extensive world-wide use of chloro-fluoro-carbons (CFC's), especially CFC-11 (CFCl3) and CFC-12 (CF2Cl2), hydro-chloro-fluoro-carbons (HCFC's), HCFC-22 (CHFCl2) in particular, and sulphur hexaflouride (SF6) in numerous many industrial applications. These chemicals possess either a strong ozone-depletion potential or a global-warming potential, or both, and pose a threat to the inhabitability of our planet. Recognition of this fact has led to significant curtailment, if not total banishment, of their use globally. However, as recent satellite observations have shown, decline in their atmospheric concentrations may not be immediate. The marked depletion of ozone which has been observed in recent years at high latitudes has made infrared remote sensing of the atmosphere an activity of high priority. The success of any infrared remote sensing experiment conducted in the atmosphere depends upon the availability of accurate, high-resolution, spectroscopic data that are applicable to that experiment. This paper presents a preliminary phase of a multi-faceted work using a Fourier-transform spectrometer (FTS) which is in progress in our laboratory. The concept of how laboratory-borne measurements can be geared toward obtaining a database that is directly applicable to satellite-borne remote sensing missions is the main thrust of this paper which addresses itself to ongoing or planned international space missions. Spectroscopic data on the unresolvable bands of the above mentioned as well as several other man-made gases and on the individual spectral lines of such naturally present trace gases as CO2, N2O, NH3, and CH4 are presented. There is often significant overlap between the isolated lines of better known bands of the more abundant species and the weaker absorption features identifiable as bands of the currently less abundant CFC's, HCFC's, and SF6.

  15. Spectroscopic investigations of Nd3+ doped flouro- and chloro-borate glasses.

    PubMed

    Mohan, Shaweta; Thind, Kulwant Singh; Sharma, Gopi; Gerward, Leif

    2008-10-01

    Spectroscopic and physical properties of Nd3+ doped sodium lead flouro- and chloro-borate glasses of the type 20NaX-30PbO-49.5B2O3-0.5Nd2O3 (X=F and Cl) have been investigated. Optical absorption spectra have been used to determine the Slater Condon (F2, F4, and F6), spin orbit xi4f and Racah parameters (E1, E2, and E3). The oscillator strengths and the intensity parameters Omega2, Omega4 and Omega6 have been determined by the Judd-Ofelt theory, which in turn provide the radiative transition probability (A), total transition probability (A(T)), radiative lifetime (tauR) and branching ratio (beta) for the fluorescent level 4F3/2. The lasing efficiency of the prepared glasses has been characterized by the spectroscopic quality factor (Omega4/Omega6), the value of which is in the range of 0.2-1.5, typical for Nd3+ in different laser hosts. Nephelauxetic effect results in a red shift in the energy levels of Nd3+ for chloroborate glass. The radiative transition probability of the potential lasing transition 4F3/2-->4I11/2 of Nd3+ ions is found to be higher for flouroborate as compared to chloroborate glass.

  16. Spectroscopic study of non-amphiphilic 2-(4-biphenylyl)-5-(4- tert-butylphenyl)-l,3,4-oxadiazole aggregates at air-water interface and in Langmuir-Blodgett films

    NASA Astrophysics Data System (ADS)

    Acharya, Somobrata; Bhattacharjee, D.; Sarkar, Jyotirmoy; Talapatra, G. B.

    2004-07-01

    This Letter reports the spectroscopic characteristics of a non-amphiphilic 2-(4-biphenylyl)-5-(4- tert-butylphenyl)-1,3,4-oxadiazole (buPBD) molecule, in Langmuir and Langmuir-Blodgett (LB) films mixed with polymethyl methacrylate (PMMA) as well as with arachidic acid (AA). The π- A isotherms of buPBD mixed with PMMA/AA at different molefractions show that at very low surface pressure, a phase transition corresponding to a reorientation of the buPBD molecules occur, whereas at high surface pressure, buPBD molecules form aggregates among the hydrophobic tail part of PMMA/AA. Absorption and fluorescence spectroscopic study of the mixed LB films reveal formation of different types of aggregates.

  17. Surveying the H I Content of the Galactic Halo via Lyman Series Absorption

    NASA Astrophysics Data System (ADS)

    Fox, Andrew

    The halo of the Milky Way is home to a population of gaseous high-velocity clouds (HVCs) that trace the exchange of matter between the Galaxy and its surroundings. HVCs have been studied extensively via H I 21 cm emission and UV metal-line absorption. Here we propose a third, complementary approach for studying HVCs: surveying them in UV Lyman series H I absorption using all AGN spectra in the FarUltraviolet Spectroscopic Explorer (FUSE) archive. This H I survey will constitute a metal-independent view of the baryons in the Galactic halo at a level over 1000 times more sensitive than 21 cm surveys, and it can be conducted with archival data alone. 67 AGN are available in the FUSE archives with suitable properties (S/N>4 at 977 A), and the data are reduced and ready for analysis. With these data, we will calculate HVC sky covering fractions in H I absorption and conduct HVC metallicity measurements in sightlines with UV metal absorption in HST/COS or HST/STIS spectra. We will calculate the Galactic H I column density distribution function (CDDF), the incidence of H I clouds per unit column density that encodes underlying density and ionization variations and is sensitive to the escaping ionization radiation field. The CDDF has been measured at high redshifts over eight orders of magnitude of H I column density via quasar-absorption line experiments. However, the Galactic H I CDDF has until now only been constrained at high H I column density where HVCs can be seen in 21cm emission. Our detailed work plan will involve identifying and modeling HVC absorption in ten Lyman series lines from Ly gamma 972 to Ly mu 917 in each sight line in the FUSE sample. This will constrain the H I CDDF in the column density range log N(H I) 14 to 18. By combining with the existing H I CDDF in 21 cm HVCs in the range log N(H I) 18 to 21 from the all-sky GASS survey, we will produce a global Galactic CDDF complete over seven orders of magnitude, providing key new information on the

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

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

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

  19. Deep and tapered silicon photonic crystals for achieving anti-reflection and enhanced absorption.

    PubMed

    Hung, Yung-Jr; Lee, San-Liang; Coldren, Larry A

    2010-03-29

    Tapered silicon photonic crystals (PhCs) with smooth sidewalls are realized using a novel single-step deep reactive ion etching. The PhCs can significantly reduce the surface reflection over the wavelength range between the ultra-violet and near-infrared regions. From the measurements using a spectrophotometer and an angle-variable spectroscopic ellipsometer, the sub-wavelength periodic structure can provide a broad and angular-independent antireflective window in the visible region for the TE-polarized light. The PhCs with tapered rods can further reduce the reflection due to a gradually changed effective index. On the other hand, strong optical resonances for TM-mode can be found in this structure, which is mainly due to the existence of full photonic bandgaps inside the material. Such resonance can enhance the optical absorption inside the silicon PhCs due to its increased optical paths. With the help of both antireflective and absorption-enhanced characteristics in this structure, the PhCs can be used for various applications.

  20. The variability of the BRITE-est Wolf-Rayet binary, γ2 Velorum-I. Photometric and spectroscopic evidence for colliding winds

    NASA Astrophysics Data System (ADS)

    Richardson, Noel D.; Russell, Christopher M. P.; St-Jean, Lucas; Moffat, Anthony F. J.; St-Louis, Nicole; Shenar, Tomer; Pablo, Herbert; Hill, Grant M.; Ramiaramanantsoa, Tahina; Corcoran, Michael; Hamuguchi, Kenji; Eversberg, Thomas; Miszalski, Brent; Chené, André-Nicolas; Waldron, Wayne; Kotze, Enrico J.; Kotze, Marissa M.; Luckas, Paul; Cacella, Paulo; Heathcote, Bernard; Powles, Jonathan; Bohlsen, Terry; Locke, Malcolm; Handler, Gerald; Kuschnig, Rainer; Pigulski, Andrzej; Popowicz, Adam; Wade, Gregg A.; Weiss, Werner W.

    2017-11-01

    We report on the first multi-colour precision light curve of the bright Wolf-Rayet binary γ2 Velorum, obtained over six months with the nanosatellites in the BRITE-Constellation fleet. In parallel, we obtained 488 high-resolution optical spectra of the system. In this first report on the data sets, we revise the spectroscopic orbit and report on the bulk properties of the colliding winds. We find a dependence of both the light curve and excess emission properties that scales with the inverse of the binary separation. When analysing the spectroscopic properties in combination with the photometry, we find that the phase dependence is caused only by excess emission in the lines, and not from a changing continuum. We also detect a narrow, high-velocity absorption component from the He I λ5876 transition, which appears twice in the orbit. We calculate smoothed-particle hydrodynamical simulations of the colliding winds and can accurately associate the absorption from He I to the leading and trailing arms of the wind shock cone passing tangentially through our line of sight. The simulations also explain the general strength and kinematics of the emission excess observed in wind lines such as C III λ5696 of the system. These results represent the first in a series of investigations into the winds and properties of γ2 Velorum through multi-technique and multi-wavelength observational campaigns.

  1. Studying the Ultraviolet Spectrum of the First Spectroscopically Confirmed Supernova at redshift two

    DOE PAGES

    Smith, M.

    2017-12-11

    Here, we present observations of DES16C2nm, the first spectroscopically confirmed hydrogen-free superluminous supernova (SLSN-I) at redshift z~2. DES16C2nm was discovered by the Dark Energy Survey (DES) Supernova Program, with follow-up photometric data from the Hubble Space Telescope, Gemini, and the European Southern Observatory Very Large Telescope supplementing the DES data. Spectroscopic observations confirm DES16C2nm to be at z=1.998, and spectroscopically similar to Gaia16apd (a SLSN-I at z=0.102), with a peak absolute magnitude of U=-22.26more » $$\\pm$$0.06. The high redshift of DES16C2nm provides a unique opportunity to study the ultraviolet (UV) properties of SLSNe-I. Combining DES16C2nm with ten similar events from the literature, we show that there exists a homogeneous class of SLSNe-I in the UV (~2500A), with peak luminosities in the (rest-frame) U band, and increasing absorption to shorter wavelengths. There is no evidence that the mean photometric and spectroscopic properties of SLSNe-I differ between low (z<1) and high redshift (z>1), but there is clear evidence of diversity in the spectrum at <2000A, possibly caused by the variations in temperature between events. No significant correlations are observed between spectral line velocities and photometric luminosity. Using these data, we estimate that SLSNe-I can be discovered to z=3.8 by DES. While SLSNe-I are typically identified from their blue observed colors at low redshift (z<1), we highlight that at z>2 these events appear optically red, peaking in the observer-frame z-band. Such characteristics are critical to identify these objects with future facilities such as the Large Synoptic Survey Telescope, Euclid, and the Wide-Field Infrared Survey Telescope, which should detect such SLSNe-I to z=3.5, 3.7, and 6.6, respectively.« less

  2. Studying the Ultraviolet Spectrum of the First Spectroscopically Confirmed Supernova at Redshift Two

    NASA Astrophysics Data System (ADS)

    Smith, M.; Sullivan, M.; Nichol, R. C.; Galbany, L.; D’Andrea, C. B.; Inserra, C.; Lidman, C.; Rest, A.; Schirmer, M.; Filippenko, A. V.; Zheng, W.; Cenko, S. Bradley; Angus, C. R.; Brown, P. J.; Davis, T. M.; Finley, D. A.; Foley, R. J.; González-Gaitán, S.; Gutiérrez, C. P.; Kessler, R.; Kuhlmann, S.; Marriner, J.; Möller, A.; Nugent, P. E.; Prajs, S.; Thomas, R.; Wolf, R.; Zenteno, A.; Abbott, T. M. C.; Abdalla, F. B.; Allam, S.; Annis, J.; Bechtol, K.; Benoit-Lévy, A.; Bertin, E.; Brooks, D.; Burke, D. L.; Carnero Rosell, A.; Carrasco Kind, M.; Carretero, J.; Castander, F. J.; Crocce, M.; Cunha, C. E.; da Costa, L. N.; Davis, C.; Desai, S.; Diehl, H. T.; Doel, P.; Eifler, T. F.; Flaugher, B.; Fosalba, P.; Frieman, J.; García-Bellido, J.; Gaztanaga, E.; Gerdes, D. W.; Goldstein, D. A.; Gruen, D.; Gruendl, R. A.; Gschwend, J.; Gutierrez, G.; Honscheid, K.; James, D. J.; Johnson, M. W. G.; Kuehn, K.; Kuropatkin, N.; Li, T. S.; Lima, M.; Maia, M. A. G.; Marshall, J. L.; Martini, P.; Menanteau, F.; Miller, C. J.; Miquel, R.; Ogando, R. L. C.; Petravick, D.; Plazas, A. A.; Romer, A. K.; Rykoff, E. S.; Sako, M.; Sanchez, E.; Scarpine, V.; Schindler, R.; Schubnell, M.; Sevilla-Noarbe, I.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Suchyta, E.; Swanson, M. E. C.; Tarle, G.; Walker, A. R.; The DES Collaboration

    2018-02-01

    We present observations of DES16C2nm, the first spectroscopically confirmed hydrogen-free superluminous supernova (SLSN-I) at redshift z≈ 2. DES16C2nm was discovered by the Dark Energy Survey (DES) Supernova Program, with follow-up photometric data from the Hubble Space Telescope, Gemini, and the European Southern Observatory Very Large Telescope supplementing the DES data. Spectroscopic observations confirm DES16C2nm to be at z = 1.998, and spectroscopically similar to Gaia16apd (a SLSN-I at z = 0.102), with a peak absolute magnitude of U=-22.26+/- 0.06. The high redshift of DES16C2nm provides a unique opportunity to study the ultraviolet (UV) properties of SLSNe-I. Combining DES16C2nm with 10 similar events from the literature, we show that there exists a homogeneous class of SLSNe-I in the UV ({λ }{rest}≈ 2500 Å), with peak luminosities in the (rest-frame) U band, and increasing absorption to shorter wavelengths. There is no evidence that the mean photometric and spectroscopic properties of SLSNe-I differ between low (z< 1) and high redshift (z> 1), but there is clear evidence of diversity in the spectrum at {λ }{rest}< 2000 \\mathringA , possibly caused by the variations in temperature between events. No significant correlations are observed between spectral line velocities and photometric luminosity. Using these data, we estimate that SLSNe-I can be discovered to z = 3.8 by DES. While SLSNe-I are typically identified from their blue observed colors at low redshift (z< 1), we highlight that at z> 2 these events appear optically red, peaking in the observer-frame z-band. Such characteristics are critical to identify these objects with future facilities such as the Large Synoptic Survey Telescope, Euclid, and the Wide-field Infrared Survey Telescope, which should detect such SLSNe-I to z = 3.5, 3.7, and 6.6, respectively.

  3. Studying the Ultraviolet Spectrum of the First Spectroscopically Confirmed Supernova at redshift two

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

    Smith, M.

    Here, we present observations of DES16C2nm, the first spectroscopically confirmed hydrogen-free superluminous supernova (SLSN-I) at redshift z~2. DES16C2nm was discovered by the Dark Energy Survey (DES) Supernova Program, with follow-up photometric data from the Hubble Space Telescope, Gemini, and the European Southern Observatory Very Large Telescope supplementing the DES data. Spectroscopic observations confirm DES16C2nm to be at z=1.998, and spectroscopically similar to Gaia16apd (a SLSN-I at z=0.102), with a peak absolute magnitude of U=-22.26more » $$\\pm$$0.06. The high redshift of DES16C2nm provides a unique opportunity to study the ultraviolet (UV) properties of SLSNe-I. Combining DES16C2nm with ten similar events from the literature, we show that there exists a homogeneous class of SLSNe-I in the UV (~2500A), with peak luminosities in the (rest-frame) U band, and increasing absorption to shorter wavelengths. There is no evidence that the mean photometric and spectroscopic properties of SLSNe-I differ between low (z<1) and high redshift (z>1), but there is clear evidence of diversity in the spectrum at <2000A, possibly caused by the variations in temperature between events. No significant correlations are observed between spectral line velocities and photometric luminosity. Using these data, we estimate that SLSNe-I can be discovered to z=3.8 by DES. While SLSNe-I are typically identified from their blue observed colors at low redshift (z<1), we highlight that at z>2 these events appear optically red, peaking in the observer-frame z-band. Such characteristics are critical to identify these objects with future facilities such as the Large Synoptic Survey Telescope, Euclid, and the Wide-Field Infrared Survey Telescope, which should detect such SLSNe-I to z=3.5, 3.7, and 6.6, respectively.« less

  4. The 2003 edition of geisa: a spectroscopic database system for the second generation vertical sounders radiance simulation

    NASA Astrophysics Data System (ADS)

    Jacquinet-Husson, N.; Lmd Team

    The GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) computer accessible database system, in its former 1997 and 2001 versions, has been updated in 2003 (GEISA-03). It is developed by the ARA (Atmospheric Radiation Analysis) group at LMD (Laboratoire de Météorologie Dynamique, France) since 1974. This early effort implemented the so-called `` line-by-line and layer-by-layer '' approach for forward radiative transfer modelling action. The GEISA 2003 system comprises three databases with their associated management softwares: a database of spectroscopic parameters required to describe adequately the individual spectral lines belonging to 42 molecules (96 isotopic species) and located in a spectral range from the microwave to the limit of the visible. The featured molecules are of interest in studies of the terrestrial as well as the other planetary atmospheres, especially those of the Giant Planets. a database of absorption cross-sections of molecules such as chlorofluorocarbons which exhibit unresolvable spectra. a database of refractive indices of basic atmospheric aerosol components. Illustrations will be given of GEISA-03, data archiving method, contents, management softwares and Web access facilities at: http://ara.lmd.polytechnique.fr The performance of instruments like AIRS (Atmospheric Infrared Sounder; http://www-airs.jpl.nasa.gov) in the USA, and IASI (Infrared Atmospheric Sounding Interferometer; http://smsc.cnes.fr/IASI/index.htm) in Europe, which have a better vertical resolution and accuracy, compared to the presently existing satellite infrared vertical sounders, is directly related to the quality of the spectroscopic parameters of the optically active gases, since these are essential input in the forward models used to simulate recorded radiance spectra. For these upcoming atmospheric sounders, the so-called GEISA/IASI sub-database system has been elaborated

  5. Cavity-Enhanced Absorption Spectroscopy and Photoacoustic Spectroscopy for Human Breath Analysis

    NASA Astrophysics Data System (ADS)

    Wojtas, J.; Tittel, F. K.; Stacewicz, T.; Bielecki, Z.; Lewicki, R.; Mikolajczyk, J.; Nowakowski, M.; Szabra, D.; Stefanski, P.; Tarka, J.

    2014-12-01

    This paper describes two different optoelectronic detection techniques: cavity-enhanced absorption spectroscopy and photoacoustic spectroscopy. These techniques are designed to perform a sensitive analysis of trace gas species in exhaled human breath for medical applications. With such systems, the detection of pathogenic changes at the molecular level can be achieved. The presence of certain gases (biomarkers), at increased concentration levels, indicates numerous human diseases. Diagnosis of a disease in its early stage would significantly increase chances for effective therapy. Non-invasive, real-time measurements, and high sensitivity and selectivity, capable of minimum discomfort for patients, are the main advantages of human breath analysis. At present, monitoring of volatile biomarkers in breath is commonly useful for diagnostic screening, treatment for specific conditions, therapy monitoring, control of exogenous gases (such as bacterial and poisonous emissions), as well as for analysis of metabolic gases.

  6. Broad Absorption Lines in Qsos: Observations and Implications for Models.

    NASA Astrophysics Data System (ADS)

    Turnshek, David Alvin

    Spectroscopic observations of fourteen broad absorption line (BAL) QSOs are presented and analyzed. Other observations are summarized. The following major conclusions are reached. Broad absorption lines (BALs) are probably present in 3 to 10 percent of the spectra of moderate to high redshift QSOs. The BALs exhibit a variety of velocity structures, from seemingly smooth, continuous absorption to complexes of individual absorption lines. Outflow velocities up to 40,000 km s(' -1) are observed. The level of ionization is high. The minimum total absorption column densities are 10('20) to 10('22) cm('-2). The emission line properties of BAL QSOs appear to be different from those of non-BAL QSOs. For example, N V emission is generally stronger in BAL QSOs and the emission near C III} (lamda)1909 is generally broader in BAL QSOs. The distribution of multiplicities for isolated absorption troughs suggests that the large -scale spatial distribution of BAL clouds is non-random, possibly described by a disk geometry. The BAL clouds are incapable of accounting for all of the observed broad emission lines, particularly C III} (lamda)1909 and Mg II (lamda)2798. Therefore, if the BAL clouds give rise to observable emission, the generally adopted (optically thick, single component) model for the emission line region must be incorrect. Also, photoionization models, which utilize solar abundances and take the ionizing continuum to be a simple power law, are incapable of explaining the level of ionization in the BAL clouds. By considering the observed percentage of QSOs with BALs and resonance line scattering models, it is found that the absorption covering factor in BAL QSOs is between 3 and 20 percent. This suggests that possibly all, but not less than 15 percent, of the QSOs have BAL clouds associated with them. The amount of observable emission and polarization expected to be produced by the BAL clouds from resonance line scattering and collisional excitation is considered in

  7. Electronic absorption spectroscopy of matrix-isolated polycyclic aromatic hydrocarbon cations. II. The phenanthrene cation (C14H10+) and its 1-methyl derivative

    NASA Technical Reports Server (NTRS)

    Salama, F.; Joblin, C.; Allamandola, L. J.

    1994-01-01

    The ultraviolet, visible, and near infrared absorption spectra of phenanthrene (C14H10), 1-methylphenanthrene [(CH3)C14H9], and their radical ions [C14H10+; (CH3)C14H9+], formed by vacuum-ultraviolet irradiation, were measured in neon matrices at 4.2 K. The associated vibronic band systems and their spectroscopic assignments are discussed. The oscillator strengths were calculated for the phenanthrene ion and found lower than the theoretical predictions. This study presents the first spectroscopic data for phenanthrene and its methyl derivative trapped in a neon matrix where the perturbation of the isolated species by its environment is minimum; a condition crucial to astrophysical applications.

  8. 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.

  9. Pressure Measurements Using an Airborne Differential Absorption Lidar. Part 1; Analysis of the Systematic Error Sources

    NASA Technical Reports Server (NTRS)

    Flamant, Cyrille N.; Schwemmer, Geary K.; Korb, C. Laurence; Evans, Keith D.; Palm, Stephen P.

    1999-01-01

    Remote airborne measurements of the vertical and horizontal structure of the atmospheric pressure field in the lower troposphere are made with an oxygen differential absorption lidar (DIAL). A detailed analysis of this measurement technique is provided which includes corrections for imprecise knowledge of the detector background level, the oxygen absorption fine parameters, and variations in the laser output energy. In addition, we analyze other possible sources of systematic errors including spectral effects related to aerosol and molecular scattering interference by rotational Raman scattering and interference by isotopic oxygen fines.

  10. Spectroscopic ellipsometry analysis of a thin film composite membrane consisting of polysulfone on a porous α-alumina support.

    PubMed

    Ogieglo, Wojciech; Wormeester, Herbert; Wessling, Matthias; Benes, Nieck E

    2012-02-01

    Exposure of a thin polymer film to a fluid can affect properties of the film such as the density and thickness. In particular in membrane technology, these changes can have important implications for membrane performance. Spectroscopic ellipsometry is a convenient technique for in situ studies of thin films, because of its noninvasive character and very high precision. The applicability of spectroscopic ellipsometry is usually limited to samples with well-defined interfacial regions, whereas in typical composite membranes, often substantial and irregular intrusion of the thin film into the pores of a support exists. In this work, we provide a detailed characterization of a polished porous alumina membrane support, using variable-angle spectroscopic ellipsometry in combination with atomic force microscopy and mercury porosimetry. Two Spectroscopic ellipsometry optical models are presented that can adequately describe the surface roughness of the support. These models consider the surface roughness as a distinct layer in which the porosity gradually increases toward the outer ambient interface. The first model considers the porosity profile to be linear; the second model assumes an exponential profile. It is shown that the models can be extended to account for a composite membrane geometry, by deposition of a thin polysulfone film onto the support. The developed method facilitates practicability for in situ spectroscopic ellipsometry studies of nonequilibrium systems, i.e., membranes under actual permeation conditions.

  11. The BAT AGN Spectroscopic Survey (BASS) DR1-Spectral Measurements, Derived Quantities, and AGN Demographics

    NASA Astrophysics Data System (ADS)

    Koss, Michael; BASS Team

    2018-01-01

    We present the first catalog and data release of the Swift-BAT AGN Spectroscopic Survey (BASS). We analyze optical spectra of the majority of AGN (77%, 641/836) detected based on their 14-195 keV emission in the 70-month Swift BAT all-sky catalog. This includes redshift determination, absorption and emission line measurements, and black hole mass and accretion rate estimates for the majority of obscured and un-obscured AGN (74%, 473/641) with 340 measured for the first time. With ~90% of sources at z<0.2, the survey represents a significant census of hard-X-ray selected AGN in the local universe. In this first catalog paper, we describe the spectroscopic observations and datasets, and our initial spectral analysis. The FWHM of the emission lines show broad agreement with the X-ray obscuration (~94%), such that Sy 1-1.8 have NH<10^21.9 cm^-2, and Seyfert 2, have NH>10^21.9 cm^-2. Seyfert 1.9 show a range of column densities. Compared to narrow line AGN in the SDSS, the X-ray selected AGN have a larger fraction of dusty host galaxies suggesting these types of AGN are missed in optical surveys. Using the most sensitive [OIII]/Hbeta and [NII]/Halpha emission line diagnostic, about half of the sources are classified as Seyferts, ~15% reside in dusty galaxies that lack an Hbeta detection, but for which the line upper limits imply either a Seyfert or LINER, ~15% are in galaxies with weak or no emission lines despite high quality spectra, and a few percent each are LINERS, composite galaxies, HII regions, or in known beamed AGN.

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

    NASA Astrophysics Data System (ADS)

    Karami, K.; Mohebi, R.

    2007-08-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2008-11-01

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami and Mohebi (Chin. J. Astron. Astrophys. 7:558, 2007a) and Karami and Teimoorinia (Astrophys. Space Sci. 311:435, 2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  14. Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib Binding to the Abl Tyrosine Kinase Domain

    PubMed Central

    Levinson, Nicholas M.; Boxer, Steven G.

    2012-01-01

    Chronic myeloid leukemia (CML) is caused by the kinase activity of the BCR-Abl fusion protein. The Abl inhibitors imatinib, nilotinib and dasatinib are currently used to treat CML, but resistance to these inhibitors is a significant clinical problem. The kinase inhibitor bosutinib has shown efficacy in clinical trials for imatinib-resistant CML, but its binding mode is unknown. We present the 2.4 Å structure of bosutinib bound to the kinase domain of Abl, which explains the inhibitor's activity against several imatinib-resistant mutants, and reveals that similar inhibitors that lack a nitrile moiety could be effective against the common T315I mutant. We also report that two distinct chemical compounds are currently being sold under the name “bosutinib”, and report spectroscopic and structural characterizations of both. We show that the fluorescence properties of these compounds allow inhibitor binding to be measured quantitatively, and that the infrared absorption of the nitrile group reveals a different electrostatic environment in the conserved ATP-binding sites of Abl and Src kinases. Exploiting such differences could lead to inhibitors with improved selectivity. PMID:22493660

  15. 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

  16. Charge-transfer interaction of drug quinidine with quinol, picric acid and DDQ: Spectroscopic characterization and biological activity studies towards understanding the drug-receptor mechanism.

    PubMed

    Eldaroti, Hala H; Gadir, Suad A; Refat, Moamen S; Adam, Abdel Majid A

    2014-04-01

    Investigation of charge-transfer (CT) complexes of drugs has been recognized as an important phenomenon in understanding of the drug-receptor binding mechanism. Structural, thermal, morphological and biological behavior of CT complexes formed between drug quinidine (Qui) as a donor and quinol (QL), picric acid (PA) or dichlorodicyanobenzoquinone (DDQ) as acceptors were reported. The newly synthesized CT complexes have been spectroscopically characterized via elemental analysis; infrared (IR), Raman, 1 H NMR and electronic absorption spectroscopy; powder X-ray diffraction (PXRD); thermogravimetric (TG) analysis and scanning electron microscopy (SEM). It was found that the obtained complexes are nanoscale, semi-crystalline particles, thermally stable and spontaneous. The molecular composition of the obtained complexes was determined using spectrophotometric titration method and was found to be 1:1 ratios (donor:acceptor). Finally, the biological activities of the obtained CT complexes were tested for their antibacterial activities. The results obtained herein are satisfactory for estimation of drug Qui in the pharmaceutical form.

  17. Spectroscopic properties and energy transfer analysis of Tm3+-doped BaF2-Ga2O3-GeO2-La2O3 glass.

    PubMed

    Yu, Shenglei; Yang, Zhongmin; Xu, Shanhui

    2010-05-01

    This paper reports on the spectroscopic properties and energy transfer analysis of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)-La(2)O(3) glasses with different Tm(2)O(3) doping concentrations (0.2, 0.5, 2.0, 2.5, 3.0, 3.5, 3.5, 4.0 wt%). Mid-IR fluorescence intensities in the range of 1,300 nm-2,200 nm have been measured when excited under an 808 nm LD for all the samples with the same pump power. Energy level structure and Judd-Ofelt parameters have been calculated based on the absorption spectra of Tm(3+), cross-relaxation rates and multi-phonon relaxation rates have been estimated with different Tm(2)O(3) doping concentrations. The maximum fluorescence intensity at around 1.8 mum has been obtained in Tm(2)O(3)-3 wt% sample and the maximum value of calculated stimulated emission cross-section of Tm(3+) in this sample is about 0.48 x 10(-20) cm(2) at 1,793 nm, and there is not any crystallization peak in the DSC curve of this sample, which indicate the potential utility of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)- La(2)O(3) glass for 2.0-microm optical fiber laser.

  18. Monitoring the layer-by-layer self-assembly of graphene and graphene oxide by spectroscopic ellipsometry.

    PubMed

    Zhou, Kai-Ge; Chang, Meng-Jie; Wang, Hang-Xing; Xie, Yu-Long; Zhang, Hao-Li

    2012-01-01

    Thin films of graphene oxide, graphene and copper (II) phthalocyanine dye have been successfully fabricated by electrostatic layer-by-layer (LbL) assembly approach. We present the first variable angle spectroscopic ellipsometry (VASE) investigation on these graphene-dye hybrid thin films. The thickness evaluation suggested that our LbL assembly process produces highly uniform and reproducible thin films. We demonstrate that the refractive indices of the graphene-dye thin films undergo dramatic variation in the range close to the absorption of the dyes. This investigation provides new insight to the optical properties of graphene containing thin films and shall help to establish an appropriate optical model for graphene-based hybrid materials.

  19. Spectroscopic Analysis of Today's Compact Fluorescent Light Bulbs

    NASA Astrophysics Data System (ADS)

    Pluhar, Edward

    2012-03-01

    In today's consumer market, there are many different light bulbs that claim to produce `natural' light. In my research, I both quantitatively and qualitatively analyzed this claim. First, utilizing a spectroscope, I compared the spectra emitted by different brands and types of compact fluorescent light (CFL) bulbs to the spectra emitted by the Sun. Once the bulbs were quantitatively analyzed, I proceeded to qualitatively analyze them by exposing subjects to the different bulbs. The subjects were asked to rate the quality of color in different pictures illuminated by each type of CFL. From these tests, I was able to determine the ``best'' CFL bulbs, and conclude whether the health risks associated with CFL bulbs outweigh the cost savings, longevity of the bulbs, and/or quality of light benefits.

  20. Reconstruction of the absorption spectrum of an object spot from the colour values of the corresponding pixel(s) in its digital image: the challenge of algal colours.

    PubMed

    Coltelli, Primo; Barsanti, Laura; Evangelista, Valter; Frassanito, Anna Maria; Gualtieri, Paolo

    2016-12-01

    A novel procedure for deriving the absorption spectrum of an object spot from the colour values of the corresponding pixel(s) in its image is presented. Any digital image acquired by a microscope can be used; typical applications are the analysis of cellular/subcellular metabolic processes under physiological conditions and in response to environmental stressors (e.g. heavy metals), and the measurement of chromophore composition, distribution and concentration in cells. In this paper, we challenged the procedure with images of algae, acquired by means of a CCD camera mounted onto a microscope. The many colours algae display result from the combinations of chromophores whose spectroscopic information is limited to organic solvents extracts that suffers from displacements, amplifications, and contraction/dilatation respect to spectra recorded inside the cell. Hence, preliminary processing is necessary, which consists of in vivo measurement of the absorption spectra of photosynthetic compartments of algal cells and determination of spectra of the single chromophores inside the cell. The final step of the procedure consists in the reconstruction of the absorption spectrum of the cell spot from the colour values of the corresponding pixel(s) in its digital image by minimization of a system of transcendental equations based on the absorption spectra of the chromophores under physiological conditions. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

  1. Towards Breath Gas Analysis Based on Millimeter-Wave Molecular Spectroscopy

    NASA Astrophysics Data System (ADS)

    Rothbart, Nick; Hübers, Heinz-Wilhelm; Schmalz, Klaus; Borngräber, Johannes; Kissinger, Dietmar

    2018-03-01

    Breath gas analysis is a promising non-invasive tool for medical diagnosis as there are thousands of Volatile Organic Compounds (VOCs) in human breath that can be used as health monitoring markers. Millimeter-wave/terahertz molecular spectroscopy is highly suitable for breath gas analysis due to unique fingerprint spectra of many VOCs in that frequency range. We present our recent work on sensor systems for gas spectroscopy based on integrated transmitters (TX) and receivers (RX) fabricated in IHP's 0.13 μm SiGe BiCMOS technology. For a single-band system, spectroscopic measurements and beam profiles are presented. The frequency is tuned by direct voltage-frequency tuning and by a fractional-n PLL, respectively. The spectroscopic system includes a folded gas absorption cell with gas pre-concentration abilities demonstrating the detection of a 50 ppm mixture of ethanol in ambient air corresponding to a minimum detectable concentration of 260 ppb. Finally, the design of a 3-band system covering frequencies from 225 to 273 GHz is introduced.

  2. Spectroscopic Evolution of Disintegrating Planetesimals: Minute to Month Variability in the Circumstellar Gas Associated with WD 1145+017

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

    Redfield, Seth; Cauley, P. Wilson; Duvvuri, Girish M.

    With the recent discovery of transiting planetary material around WD 1145+017, a critical target has been identified that links the evolution of planetary systems with debris disks and their accretion onto the star. We present a series of observations, five epochs over a year, taken with Keck and the VLT, which for the first time show variability of circumstellar absorption in the gas disk surrounding WD 1145+017 on timescales of minutes to months. Circumstellar absorption is measured in more than 250 lines of 14 ions among 10 different elements associated with planetary composition, e.g., O, Mg, Ca, Ti, Cr, Mn,more » Fe, and Ni. Broad circumstellar gas absorption with a velocity spread of 225 km s{sup −1} is detected, but over the course of a year blueshifted absorption disappears, while redshifted absorption systematically increases. A correlation of equivalent width and oscillator strength indicates that the gas is not highly optically thick (median τ ≈ 2). We discuss simple models of an eccentric disk coupled with magnetospheric accretion to explain the basic observed characteristics of these high-resolution and high signal-to-noise observations. Variability is detected on timescales of minutes in the two most recent observations, showing a loss of redshifted absorption for tens of minutes, coincident with major transit events and consistent with gas hidden behind opaque transiting material. This system currently presents a unique opportunity to learn how the gas causing the spectroscopic, circumstellar absorption is associated with the ongoing accretion evidenced by photospheric contamination, as well as the transiting planetary material detected in photometric observations.« less

  3. Discovery of Variable Hydrogen Balmer Absorption Lines with Inverse Decrement in PG 1411+442

    NASA Astrophysics Data System (ADS)

    Shi, Xi-Heng; Pan, Xiang; Zhang, Shao-Hua; Sun, Lu-Ming; Wang, Jian-Guo; Ji, Tuo; Yang, Chen-Wei; Liu, Bo; Jiang, Ning; Zhou, Hong-Yan

    2017-07-01

    We present new optical spectra of the well-known broad absorption line (BAL) quasar PG 1411+442, using the DBSP spectrograph at the Palomar 200 inch telescope in 2014 and 2017 and the YFOSC spectrograph at the Lijiang 2.4 m telescope in 2015. A blueshifted narrow absorption line system is clearly revealed in 2014 and 2015 consisting of hydrogen Balmer series and metastable He I lines. The velocity of these lines is similar to the centroid velocity of the UV BALs, suggesting that both originate from the outflow. The Balmer lines vary significantly between the two observations and vanished in 2017. They were also absent in the archived spectra obtained before 2001. The variation is thought to be driven by photoionization change. Besides, the absorption lines show inversed Balmer decrement, I.e., the apparent optical depths of higher-order Balmer absorption lines are larger than those of lower-order lines, which is inconsistent with the oscillator strengths of the transitions. We suggest that such anomalous line ratios can be naturally explained by the thermal structure of a background accretion disk, which allows the obscured part of the disk to contribute differently to the continuum flux at different wavelengths. High-resolution spectroscopic and photometric monitoring would be very useful to probe the structure of the accretion disk as well as the geometry and physical conditions of the outflow.

  4. The influence of atomic alignment on absorption and emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Heshou; Yan, Huirong; Richter, Philipp

    2018-06-01

    Spectroscopic observations play essential roles in astrophysics. They are crucial for determining physical parameters in the universe, providing information about the chemistry of various astronomical environments. The proper execution of the spectroscopic analysis requires accounting for all the physical effects that are compatible to the signal-to-noise ratio. We find in this paper the influence on spectroscopy from the atomic/ground state alignment owing to anisotropic radiation and modulated by interstellar magnetic field, has significant impact on the study of interstellar gas. In different observational scenarios, we comprehensively demonstrate how atomic alignment influences the spectral analysis and provide the expressions for correcting the effect. The variations are even more pronounced for multiplets and line ratios. We show the variation of the deduced physical parameters caused by the atomic alignment effect, including alpha-to-iron ratio ([X/Fe]) and ionisation fraction. Synthetic observations are performed to illustrate the visibility of such effect with current facilities. A study of PDRs in ρ Ophiuchi cloud is presented to demonstrate how to account for atomic alignment in practice. Our work has shown that due to its potential impact, atomic alignment has to be included in an accurate spectroscopic analysis of the interstellar gas with current observational capability.

  5. A Simplified Digestion Protocol for the Analysis of Hg in Fish by Cold Vapor Atomic Absorption Spectroscopy

    ERIC Educational Resources Information Center

    Kristian, Kathleen E.; Friedbauer, Scott; Kabashi, Donika; Ferencz, Kristen M.; Barajas, Jennifer C.; O'Brien, Kelly

    2015-01-01

    Analysis of mercury in fish is an interesting problem with the potential to motivate students in chemistry laboratory courses. The recommended method for mercury analysis in fish is cold vapor atomic absorption spectroscopy (CVAAS), which requires homogeneous analyte solutions, typically prepared by acid digestion. Previously published digestion…

  6. Optical Properties of Al-Doped ZnO Films in the Infrared Region and Their Absorption Applications

    NASA Astrophysics Data System (ADS)

    Zheng, Hua; Zhang, Rong-Jun; Li, Da-Hai; Chen, Xin; Wang, Song-You; Zheng, Yu-Xiang; Li, Meng-Jiao; Hu, Zhi-Gao; Dai, Ning; Chen, Liang-Yao

    2018-05-01

    The optical properties of aluminum-doped zinc oxide (AZO) thin films were calculated rapidly and accurately by point-by-point analysis from spectroscopic ellipsometry (SE) data. It was demonstrated that there were two different physical mechanisms, i.e., the interfacial effect and crystallinity, for the thickness-dependent permittivity in the visible and infrared regions. In addition, there was a blue shift for the effective plasma frequency of AZO when the thickness increased, and the effective plasma frequency did not exist for AZO ultrathin films (< 25 nm) in the infrared region, which demonstrated that AZO ultrathin films could not be used as a negative index metamaterial. Based on detailed permittivity research, we designed a near-perfect absorber at 2-5 μm by etching AZO-ZnO alternative layers. The alternative layers matched the phase of reflected light, and the void cylinder arrays extended the high absorption range. Moreover, the AZO absorber demonstrated feasibility and applicability on different substrates.

  7. PRISM: Processing routines in IDL for spectroscopic measurements (installation manual and user's guide, version 1.0)

    USGS Publications Warehouse

    Kokaly, Raymond F.

    2011-01-01

    This report describes procedures for installing and using the U.S. Geological Survey Processing Routines in IDL for Spectroscopic Measurements (PRISM) software. PRISM provides a framework to conduct spectroscopic analysis of measurements made using laboratory, field, airborne, and space-based spectrometers. Using PRISM functions, the user can compare the spectra of materials of unknown composition with reference spectra of known materials. This spectroscopic analysis allows the composition of the material to be identified and characterized. Among its other functions, PRISM contains routines for the storage of spectra in database files, import/export of ENVI spectral libraries, importation of field spectra, correction of spectra to absolute reflectance, arithmetic operations on spectra, interactive continuum removal and comparison of spectral features, correction of imaging spectrometer data to ground-calibrated reflectance, and identification and mapping of materials using spectral feature-based analysis of reflectance data. This report provides step-by-step instructions for installing the PRISM software and running its functions.

  8. Spectroscopic studies on diamond like carbon films synthesized by pulsed laser ablation

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

    Panda, Madhusmita; Krishnan, R., E-mail: krish@igcar.gov.in; Ravindran, T. R.

    2016-05-23

    Hydrogen free Diamond like Carbon (DLC) thin films enriched with C-C sp{sup 3} bonding were grown on Si (111) substrates at laser pulse energies varying from 100 to 400 mJ (DLC-100, DLC-200, DLC-300, DLC-400), by Pulsed Laser Ablation (PLA) utilizing an Nd:YAG laser operating at fundamental wavelength. Structural, optical and morphological evolutions as a function of laser pulse energy were studied by micro Raman, UV-Vis spectroscopic studies and Atomic Force Microscopy (AFM), respectively. Raman spectra analysis provided critical clues for the variation in sp{sup 3} content and optical energy gap. The sp{sup 3} content was estimated using the FWHM ofmore » the G peak and found to be in the range of 62-69%. The trend of evolution of sp{sup 3} content matches well with the evolution of I{sub D}/I{sub G} ratio with pulse energy. UV-Vis absorption study of DLC films revealed the variation of optical energy gap with laser pulse energy (1.88 – 2.23 eV), which matches well with the evolution of G-Peak position of the Raman spectra. AFM study revealed that roughness, size and density of particulate in DLC films increase with laser pulse energy.« less

  9. Circuit Board Analysis for Lead by Atomic Absorption Spectroscopy in a Course for Nonscience Majors

    ERIC Educational Resources Information Center

    Weidenhammer, Jeffrey D.

    2007-01-01

    A circuit board analysis of the atomic absorption spectroscopy, which is used to measure lead content in a course for nonscience majors, is being presented. The experiment can also be used to explain the potential environmental hazards of unsafe disposal of various used electronic equipments.

  10. Asymmetry between absorption and photoluminescence line shapes of TPD: spectroscopic fingerprint of the twisted biphenyl core.

    PubMed

    Scholz, Reinhard; Gisslén, Linus; Himcinschi, Cameliu; Vragović, Igor; Calzado, Eva M; Louis, Enrique; San Fabián Maroto, Emilio; Díaz-García, María A

    2009-01-08

    We analyze absorption, photoluminescence (PL), and resonant Raman spectra of N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(1,1'-biphenyl)-4,4'-diamine (TPD), with the aim of providing a microscopic interpretation of a significant Stokes shift of about 0.5 eV that makes this material suitable for stimulated emission. The optical spectra were measured for TPD dissolved in toluene and chloroform, as well as for polystyrene films doped with varying amounts of TPD. In addition, we measured preresonant and resonant Raman spectra, giving direct access to the vibrational modes elongated in the relaxed excited geometry of the molecule. The experimental data are interpreted with calculations of the molecular geometry in the electronic ground state and the optically excited state using density functional theory. Several strongly elongated high-frequency modes within the carbon rings results in a vibronic progression with a calculated spacing of 158 meV, corroborated by the observation of vibrational sidebands in the PL spectra. The peculiarities of the potential energy surfaces related to a twisting around the central bond in the biphenyl core of TPD allow to quantify the asymmetry between the line shapes observed in absorption and emission.

  11. [Signal analysis and spectrum distortion correction for tunable diode laser absorption spectroscopy system].

    PubMed

    Bao, Wei-Yi; Zhu, Yong; Chen, Jun; Chen, Jun-Qing; Liang, Bo

    2011-04-01

    In the present paper, the signal of a tunable diode laser absorption spectroscopy (TDLAS) trace gas sensing system, which has a wavelength modulation with a wide range of modulation amplitudes, is studied based on Fourier analysis method. Theory explanation of spectrum distortion induced by laser intensity amplitude modulation is given. In order to rectify the spectrum distortion, a method of synchronous amplitude modulation suppression by a variable optical attenuator is proposed. To validate the method, an experimental setup is designed. Absorption spectrum measurement experiments on CO2 gas were carried out. The results show that the residual laser intensity modulation amplitude of the experimental system is reduced to -0.1% of its original value and the spectrum distortion improvement is 92% with the synchronous amplitude modulation suppression. The modulation amplitude of laser intensity can be effectively reduced and the spectrum distortion can be well corrected by using the given correction method and system. By using a variable optical attenuator in the TDLAS (tunable diode laser absorption spectroscopy) system, the dynamic range requirements of photoelectric detector, digital to analog converter, filters and other aspects of the TDLAS system are reduced. This spectrum distortion correction method can be used for online trace gas analyzing in process industry.

  12. Primary gas thermometry by means of laser-absorption spectroscopy: determination of the Boltzmann constant.

    PubMed

    Casa, G; Castrillo, A; Galzerano, G; Wehr, R; Merlone, A; Di Serafino, D; Laporta, P; Gianfrani, L

    2008-05-23

    We report on a new optical implementation of primary gas thermometry based on laser-absorption spectrometry in the near infrared. The method consists in retrieving the Doppler broadening from highly accurate observations of the line shape of the R(12) nu1+2nu2(0)+nu3 transition in CO2 gas at thermodynamic equilibrium. Doppler width measurements as a function of gas temperature, ranging between the triple point of water and the gallium melting point, allowed for a spectroscopic determination of the Boltzmann constant with a relative accuracy of approximately 1.6 x 10(-4).

  13. Primary Gas Thermometry by Means of Laser-Absorption Spectroscopy: Determination of the Boltzmann Constant

    NASA Astrophysics Data System (ADS)

    Casa, G.; Castrillo, A.; Galzerano, G.; Wehr, R.; Merlone, A.; di Serafino, D.; Laporta, P.; Gianfrani, L.

    2008-05-01

    We report on a new optical implementation of primary gas thermometry based on laser-absorption spectrometry in the near infrared. The method consists in retrieving the Doppler broadening from highly accurate observations of the line shape of the R(12) ν1+2ν20+ν3 transition in CO2 gas at thermodynamic equilibrium. Doppler width measurements as a function of gas temperature, ranging between the triple point of water and the gallium melting point, allowed for a spectroscopic determination of the Boltzmann constant with a relative accuracy of ˜1.6×10-4.

  14. Spectroscopic investigation of zinc tellurite glasses doped with Yb(3+) and Er(3+) ions.

    PubMed

    Bilir, Gökhan; Kaya, Ayfer; Cinkaya, Hatun; Eryürek, Gönül

    2016-08-05

    This paper presents a detailed spectroscopic investigation of zinc tellurite glasses with the compositions (0.80-x-y) TeO2+(0.20) ZnO+xEr2O3+yYb2O3 (x=0, y=0; x=0.004, y=0; x=0, y=0.05 and x=0.004, y=0.05 per moles). The samples were synthesized by the conventional melt quenching method. The optical absorption and emission measurements were conducted at room temperature to determine the spectral properties of lanthanides doped zinc tellurite glasses and, to study the energy transfer processes between dopant lanthanide ions. The band gap energies for both direct and indirect possible transitions and the Urbach energies were measured from the absorption spectra. The absorption spectra of the samples were analyzed by using the Judd-Ofelt approach. The effect of the ytterbium ions on the emission properties of erbium ions was investigated and the energy transfer processes between dopant ions were studied by measuring the up-conversion emission properties of the materials. The color quality parameters of obtained visible up-conversion emission were also determined as well as possibility of using the Er(3+) glasses as erbium doped fiber amplifiers at 1.55μm in infrared emission region. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Femtosecond transient absorption spectroscopy of silanized silicon quantum dots

    NASA Astrophysics Data System (ADS)

    Kuntermann, Volker; Cimpean, Carla; Brehm, Georg; Sauer, Guido; Kryschi, Carola; Wiggers, Hartmut

    2008-03-01

    Excitonic properties of colloidal silicon quantum dots (Si qdots) with mean sizes of 4nm were examined using stationary and time-resolved optical spectroscopy. Chemically stable silicon oxide shells were prepared by controlled surface oxidation and silanization of HF-etched Si qdots. The ultrafast relaxation dynamics of photogenerated excitons in Si qdot colloids were studied on the picosecond time scale from 0.3psto2.3ns using femtosecond-resolved transient absorption spectroscopy. The time evolution of the transient absorption spectra of the Si qdots excited with a 150fs pump pulse at 390nm was observed to consist of decays of various absorption transitions of photoexcited electrons in the conduction band which overlap with both the photoluminescence and the photobleaching of the valence band population density. Gaussian deconvolution of the spectroscopic data allowed for disentangling various carrier relaxation processes involving electron-phonon and phonon-phonon scatterings or arising from surface-state trapping. The initial energy and momentum relaxation of hot carriers was observed to take place via scattering by optical phonons within 0.6ps . Exciton capturing by surface states forming shallow traps in the amorphous SiOx shell was found to occur with a time constant of 4ps , whereas deeper traps presumably localized in the Si-SiOx interface gave rise to exciton trapping processes with time constants of 110 and 180ps . Electron transfer from initially populated, higher-lying surface states to the conduction band of Si qdots (>2nm) was observed to take place within 400 or 700fs .

  16. Improved Sensitivity of Spectroscopic Quantification of Stable Isotope Content Using Capillary Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Moran, J.; Wilcox Freeburg, E.; Kriesel, J.; Linley, T. J.; Kelly, J.; Coleman, M. L.; Christensen, L. E.; Vance, S.

    2016-12-01

    Spectroscopy-based platforms have recently risen to the forefront for making stable isotope measurements of methane, carbon dioxide, water, or other analytes. These spectroscopy systems can be relatively straightforward to operate (versus a mass spectrometry platform), largely relieve the analyst of mass interference artifacts, and many can be used in the field. Despite these significant advantages, however, existing spectroscopy techniques suffer from a lack of measurement sensitivity that can ultimately limit select applications including spatially resolved and compound-specific measurements. Here we present a capillary absorption spectroscopy (CAS) system that is designed to mitigate sensitivity issues in spectroscopy-based stable isotope evaluation. The system uses mid-wave infrared excitation generated from a continuous wave quantum cascade laser. Importantly, the sample `chamber' is a flexible capillary with a total volume of less than one cc. Proprietary coatings on the internal surface of the fiber improve optical performance, guiding the light to a detector and facilitating high levels of interaction between the laser beam and gaseous analytes. We present data demonstrating that a tapered hollow fiber cell, with an internal diameter that broadens toward the detector, reduces optical feedback to further improve measurement sensitivity. Sensitivity of current hollow fiber / CAS systems enable measurements of only 10's of picomoles CO2 while theoretical improvements should enable measurements of as little as 10's of femtomoles. Continued optimization of sample introduction and improvements to optical feedback are being explored. Software is being designed to provide rapid integration of data and generation of processed isotope measurements using a graphical user interface. Taken together, the sensitivity improvements of the CAS system under development could, when coupled to a laser ablation sampling device, enable up to 2 µm spatial resolution (roughly the

  17. Amino Acid and Peptide Immobilization on Oxidized Nanocellulose: Spectroscopic Characterization

    PubMed Central

    Barazzouk, Saïd; Daneault, Claude

    2012-01-01

    In this work, oxidized nanocellulose (ONC) was synthesized and chemically coupled with amino acids and peptides using a two step coupling method at room temperature. First, ONC was activated by N-ethyl-N’-(3-dimethylaminopropyl) carbodiimide hydrochloride, forming a stable active ester in the presence of N-hydroxysuccinimide. Second, the active ester was reacted with the amino group of the amino acid or peptide, forming an amide bond between ONC and the grafted molecule. Using this method, the intermolecular interaction of amino acids and peptides was avoided and uniform coupling of these molecules on ONC was achieved. The coupling reaction was very fast in mild conditions and without alteration of the polysaccharide. The coupling products (ONC-amino acids and ONC-peptides) were characterized by transmission electron microscopy and by the absorption, emission, Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) spectroscopic techniques. PMID:28348303

  18. Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

    PubMed

    Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

    2017-08-01

    Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

  19. Simulation and analysis of spectroscopic filter of rotational Raman lidar for absolute measurement of atmospheric temperature

    NASA Astrophysics Data System (ADS)

    Li, Qimeng; Li, Shichun; Hu, Xianglong; Zhao, Jing; Xin, Wenhui; Song, Yuehui; Hua, Dengxin

    2018-01-01

    The absolute measurement technique for atmospheric temperature can avoid the calibration process and improve the measurement accuracy. To achieve the rotational Raman temperature lidar of absolute measurement, the two-stage parallel multi-channel spectroscopic filter combined a first-order blazed grating with a fiber Bragg grating is designed and its performance is tested. The parameters and the optical path structure of the core cascaded-device (micron-level fiber array) are optimized, the optical path of the primary spectroscope is simulated and the maximum centrifugal distortion of the rotational Raman spectrum is approximately 0.0031 nm, the centrifugal ratio of 0.69%. The experimental results show that the channel coefficients of the primary spectroscope are 0.67, 0.91, 0.67, 0.75, 0.82, 0.63, 0.87, 0.97, 0.89, 0.87 and 1 by using the twelfth channel as a reference and the average FWHM is about 0.44 nm. The maximum deviation between the experimental wavelength and the theoretical value is approximately 0.0398 nm, with the deviation degree of 8.86%. The effective suppression to elastic scattering signal are 30.6, 35.2, 37.1, 38.4, 36.8, 38.2, 41.0, 44.3, 44.0, 46.7 dB. That means, combined with the second spectroscope, the suppression at least is up to 65 dB. Therefore we can fine extract single rotational Raman line to achieve the absolute measurement technique.

  20. Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy.

    PubMed

    Zhan, Fei; Tao, Ye; Zhao, Haifeng

    2017-07-01

    Time-resolved X-ray absorption spectroscopy (TR-XAS), based on the laser-pump/X-ray-probe method, is powerful in capturing the change of the geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is generally performed on the laser-on minus laser-off difference spectrum. Here, a new analysis scheme is presented for the TR-XAS difference fitting in both the extended X-ray absorption fine-structure (EXAFS) and the X-ray absorption near-edge structure (XANES) regions. R-space EXAFS difference fitting could quickly provide the main quantitative structure change of the first shell. The XANES fitting part introduces a global non-derivative optimization algorithm and optimizes the local structure change in a flexible way where both the core XAS calculation package and the search method in the fitting shell are changeable. The scheme was applied to the TR-XAS difference analysis of Fe(phen) 3 spin crossover complex and yielded reliable distance change and excitation population.