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

Thappily, Praveen, E-mail: pravvmon@gmail.com, E-mail: shiiuvenus@gmail.com; Shiju, K., E-mail: pravvmon@gmail.com, E-mail: shiiuvenus@gmail.com

Green synthesis of silver nanoparticles was achieved by simple visible light irradiation using aloe barbadensis leaf extract as reducing agent. UV-Vis spectroscopic analysis was used for confirmation of the successful formation of nanoparticles. Investigated the effect of light irradiation time on the light absorption of the nanoparticles. It is observed that upto 25 minutes of light irradiation, the absorption is linearly increasing with time and after that it becomes saturated. Finally, theoretically fitted the time-absorption graph and modeled a relation between them with the help of simulation software.

Optical Properties of Tm(3+) Ions in Alkali Germanate Glass

NASA Technical Reports Server (NTRS)

Walsh, Brian M.; Barnes, Norman P.; Reichle, Donald J.; Jiang, Shibin

2006-01-01

Tm-doped alkali germanate glass is investigated for use as a laser material. Spectroscopic investigations of bulk Tm-doped germanate glass are reported for the absorption, emission and luminescence decay. Tm:germanate shows promise as a fiber laser when pumped with 0.792 m diodes because of low phonon energies. Spectroscopic analysis indicates low nonradiative quenching and pulsed laser performance studies confirm this prediction by showing a quantum efficiency of 1.69.

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…

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.

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

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.

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.

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

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.

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.

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.

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.

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

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.

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.

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

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...

Optical Sensing Properties of Pyrene-Schiff Bases toward Different Acids.

PubMed

Babgi, Bandar A; Alzahrani, Asma

2016-07-01

A set of (4-substituted-phenyl)-pyren-1-ylmethylene-amine (PMA) was prepared by the reaction of pyrene-1-carboxaldehyde and the corresponding 4-substituted aniline. The structure of the PMA compounds were confirmed by spectroscopic data (IR, (1)HNMR, (13)CNMR, ISI-MS and elemental analysis. The structure of (4-bromo-phenyl)-pyren-1-ylmethylene-amine (BrPMA) was further confirmed by the single X-ray crystallography. The absorption and emission spectroscopic behaviors were investigated in variant acids. The compounds showed dramatic spectroscopic changes upon acidifying with strong acids and negligible effects when weak acids are used in the acidifications. Hence, the PMA compounds can be used as sensors to distinguish between weak and strong acids.

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.

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.

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.

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.

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

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).

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.

Proposal of AAA-battery-size one-shot ATR Fourier spectroscopic imager for on-site analysis: Simultaneous measurement of multi-components with high accuracy

NASA Astrophysics Data System (ADS)

Hosono, Satsuki; Qi, Wei; Sato, Shun; Suzuki, Yo; Fujiwara, Masaru; Hiramatsu, Hiroyuki; Suzuki, Satoru; Abeygunawardhana, P. K. W.; Wada, Kenji; Nishiyama, Akira; Ishimaru, Ichiro

2015-03-01

For simultaneous measurement of multi-components on-site like factories, the ultra-compact (diameter: 9[mm], length: 45[mm], weight: 200[g]) one-shot ATR (Attenuated Total Reflection) Fourier spectroscopic imager was proposed. Because the proposed one-shot Fourier spectroscopic imaging is based on spatial-phase-shift interferometer, interferograms could be obtained with simple optical configurations. We introduced the transmission-type relativeinclined phase-shifter, that was constructed with a cuboid prism and a wedge prism, onto the optical Fourier transform plane of infinity corrected optical systems. And also, small light-sources and cameras in the mid-infrared light region, whose size are several millimeter on a side, are essential components for the ultra-compact spectroscopic configuration. We selected the Graphite light source (light source area: 1.7×1.7[mm], maker: Hawkeye technologies) whose radiation factor was high. Fortunately, in these days we could apply the cost-effective 2-dimensional light receiving device for smartphone (e.g. product name: LEPTON, maker: FLIR, price: around 400USD). In the case of alcoholic drinks factory, conventionally workers measure glucose and ethanol concentrations by bringing liquid solution back to laboratories every day. The high portable spectroscopy will make it possible to measure multi-components simultaneously on manufacturing scene. But we found experimentally that absorption spectrum of glucose and water and ethanol were overlapped each other in near infrared light region. But for mid-infrared light region, we could distinguish specific absorption peaks of glucose (@10.5[μm]) and ethanol (@11.5[μm]) independently from water absorption. We obtained standard curve between absorption (@9.6[μm]) and ethanol concentration with high correlation coefficient 0.98 successfully by ATR imaging-type 2-dimensional Fourier spectroscopy (wavelength resolution: 0.057[μm]) with the graphite light source (maker: Hawkeye technologies, type: IR-75).

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.

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.

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.

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

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.

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.

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.

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.

Bioavailability enhancement of curcumin by complexation with phosphatidyl choline.

PubMed

Gupta, Nishant Kumar; Dixit, Vinod Kumar

2011-05-01

Curcumin is a major constituent of rhizomes of Curcuma longa. Pharmacokinetic studies of curcumin reveal its poor absorption through intestine. Objective of the present study was to enhance bioavailability of curcumin by its complexation with phosphatidyl choline (PC). Complex of curcumin was prepared with PC and characterized on the basis of solubility, melting point, differential scanning calorimetry, thin layer chromatography, and infrared spectroscopic analysis. Everted intestine sac technique was used to study ex vivo drug absorption of curcumin-PC (CU-PC) complex and plain curcumin. Pharmacokinetic studies were performed in rats, and hepatoprotective activity of CU-PC complex was also compared with curcumin and CU-PC physical mixture in isolated rat hepatocytes. Analytical reports along with spectroscopic data revealed the formation of complex. The results of ex vivo study show that CU-PC complex has significantly increased absorption compared with curcumin, when given in equimolar doses. Complex showed enhanced bioavailability, improved pharmacokinetics, and increased hepatoprotective activity as compared with curcumin or CU-PC physical mixture. Enhanced bioavailability of CU-PC complex may be due to the amphiphilic nature of the complex, which greatly enhance the water and lipid solubility of the curcumin. The present study clearly indicates the superiority of complex over curcumin, in terms of better absorption, enhanced bioavailability, and improved pharmacokinetics. Copyright © 2010 Wiley-Liss, Inc.

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.

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.

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.

Lithium K(1s) synchrotron NEXAFS spectra of lithium-ion battery cathode, anode and electrolyte materials

NASA Astrophysics Data System (ADS)

Braun, Artur; Wang, Hongxin; Shim, Joongpyo; Lee, Steven S.; Cairns, Elton J.

The lithium(1s) K-edge X-ray absorption spectra of lithium-ion battery relevant materials (Li metal, Li 3N, LiPF 6, LiC 6, and LiMn 1.90Ni 0.10O 4) are presented. The Li and LiC 6 spectra are discussed and compared with literature data. The Li in lithium-intercalated carbon LiC 6, typically used as anode battery electrode material, could be clearly identified in the spectrum, and a presumed purely metallic character of the Li can be ruled out based on the chemical shift observed. The Li in corresponding cathode electrode materials, LiMn 1.90Ni 0.10O 4, could be detected with near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, but the strong (self-) absorption of the spinel lattice provides an obstacle for quantitative analysis. Owing to its ionic bonding, the spectrum of the electrolyte salt LiPF 6 contains a sharp π-resonance at 61.8 eV, suggesting a distinct charge transfer between Li and the hexafluorophosphate anion. In addition, LiPF 6 resembles many spectral features of LiF, making it difficult to discriminate both from each other. Residual electrolyte on anodes or cathodes poses a problem for the spectroscopic analysis of the electrodes, because its Li spectrum overshadows the spectral features of the Li in the anode or cathode. The electrolyte must be removed from electrodes prior to spectroscopic analysis.

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.

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.

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, H. Linnartz Appl. Phys. Lett. {101}(9), 091111 2012.

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.

Spectroscopy by joint spectral and time domain optical coherence tomography

NASA Astrophysics Data System (ADS)

Szkulmowski, Maciej; Tamborski, Szymon; Wojtkowski, Maciej

2015-03-01

We present the methodology for spectroscopic examination of absorbing media being the combination of Spectral Optical Coherence Tomography and Fourier Transform Spectroscopy. The method bases on the joint Spectral and Time OCT computational scheme and simplifies data analysis procedure as compared to the mostly used windowing-based Spectroscopic OCT methods. The proposed experimental setup is self-calibrating in terms of wavelength-pixel assignment. The performance of the method in measuring absorption spectrum was checked with the use of the reflecting phantom filled with the absorbing agent (indocyanine green). The results show quantitative accordance with the controlled exact results provided by the reference method.

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

Structural and Spectroscopic Studies of Sm3+/CdS Nanocrystallites in Sol-Gel TiO2-ZrO2 Matrix

NASA Astrophysics Data System (ADS)

Karthika, S.; Prathibha, Vasudevan; Ann, Mary K. A.; Viji, Vidyadharan; Biju, P. R.; Unnikrishnan, N. V.

2014-02-01

A sol-gel method was used to prepare titania-zirconia matrices doped with Sm3+/CdS nanocrystallites. The structural properties of the matrices were characterized using transmission electron microscopy (TEM), thermogravimetric analysis (TGA), differential thermal analysis (DTA), and Fourier-transform infrared spectroscopy studies. The thermal stability of the material was determined by TGA/DTA analysis. The absorption spectrum shows the characteristic peaks of the Sm3+ ions and the absorption peak corresponding to the CdS nanocrystallites. The optical bandgap and size of the CdS nanoparticles were calculated from the absorption spectrum. From TEM, the interplanar distance ( d) was estimated to be 3.533 Å, which matches with the (1 0 0) plane of bulk CdS. The measurements yield a nanocrystallite size of around 7.8 nm. The optical absorption and emission spectra confirmed the formation of CdS nanoparticles along with samarium ions in the titania-zirconia matrices. The fluorescence intensity of the samarium ions was found to be greatly enhanced by codoping with CdS nanocrystallites.

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.

Photo-induced degradation of some flavins in aqueous solution

NASA Astrophysics Data System (ADS)

Holzer, W.; Shirdel, J.; Zirak, P.; Penzkofer, A.; Hegemann, P.; Deutzmann, R.; Hochmuth, E.

2005-01-01

The blue-light induced photo-degradation of FMN, FAD, riboflavin, lumiflavin, and lumichrome in aqueous solution at pH 8 is studied by measurement of absorption coefficient spectral changes due to continuous excitation at 428 nm. The quantum yields of photo-degradation determined are ϕD(riboflavin, pH 8) ≈ 7.8 × 10 -3, ϕD(FMN, pH 5.6) ≈ 7.3 × 10 -3, ϕD(FMN, pH 8) ≈ 4.6 × 10 -3, ϕD(FAD, pH 8) ≈ 3.7 × 10 -4, ϕD(lumichrome, pH 8) ≈ 1.8 × 10 -4, and ϕD(lumiflavin, pH 8) ⩽ 1.1 × 10 -5. In a mass-spectroscopic analysis, the photo-products of FMN dissolved in water (solution pH is 5.6) were identified to be lumichrome and the lumiflavin derivatives dihydroxymethyllumiflavin, formyllumiflavin, and lumiflavin-hydroxy-acetaldehyde. An absorption and emission spectroscopic characterisation of the primary photoproducts of FMN at pH 8 is carried out.

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.

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.

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

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.

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.

Tunable lasers and their application in analytical chemistry

NASA Technical Reports Server (NTRS)

Steinfeld, J. I.

1975-01-01

The impact that laser techniques might have in chemical analysis is examined. Absorption, scattering, and heterodyne detection is considered. Particular emphasis is placed on the advantages of using frequency-tunable sources, and dye solution lasers are regarded as the outstanding example of this type of laser. Types of spectroscopy that can be carried out with lasers are discussed along with the ultimate sensitivity or minimum detectable concentration of molecules that can be achieved with each method. Analytical applications include laser microprobe analysis, remote sensing and instrumental methods such as laser-Raman spectroscopy, atomic absorption/fluorescence spectrometry, fluorescence assay techniques, optoacoustic spectroscopy, and polarization measurements. The application of lasers to spectroscopic methods of analysis would seem to be a rewarding field both for research in analytical chemistry and for investments in instrument manufacturing.

Modeling and Observations of Massive Binaries with the B[e] Phenomenon

NASA Astrophysics Data System (ADS)

Lobel, A.; Martayan, C.; Mehner, A.; Groh, J. H.

2017-02-01

We report a long-term high-resolution spectroscopic monitoring program of LBVs and candidate LBVs with Mercator-HERMES. Based on 7 years of data, we recently showed that supergiant MWC 314 is a (Galactic) semi-detached eccentric binary with stationary permitted and forbidden emission lines in the optical and near-IR region. MWC 314 is a luminous and massive probable LBV star showing a strongly orbitally-modulated wind variability. We observe discrete absorption components in P Cyg He I lines signaling large-scale wind structures. In 2014 XMM observed X-rays indicating strong wind-wind collision in the close binary system (a ≃1 AU). A VLT-NACO imaging survey recently revealed that MWC 314 is a triple hierarchical system. We present a 3-D non-LTE radiative transfer model of the extended asymmetric wind structure around the primary B0 supergiant for modeling the orbital variability of P Cyg absorption (v∞˜1200 km s-1) in He I lines. An analysis of the HERMES monitoring spectra of the Galactic LBV star MWC 930 however does not show clear indications of a spectroscopic binary. The detailed long-term spectroscopic variability of this massive B[e] star is very similar to the spectroscopic variability of the prototypical blue hypergiant S Dor in the LMC. We observe prominent P Cyg line shapes in MWC 930 that temporarily transform into split absorption line cores during variability phases of its S Dor cycle over the past decade with a brightening in V of ˜ 1.2 mag. The line splitting phenomenon is very similar to the split metal line cores observed in pulsating Yellow Hypergiants ρ Cas (F-K Ia+) and HR 8752 (A-K Ia+) with [Ca II] and [N II] emission lines. We propose the line core splitting in MWC 930 is due to optically thick central line emission produced in the inner ionized wind region becoming mechanically shock-excited with the increase of R* and decrease of Teff of the LBV.

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.

UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478

NASA Astrophysics Data System (ADS)

Khattab, Muhammad; Wang, Feng; Clayton, Andrew H. A.

2016-07-01

The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360 nm consisted of two partially overlapping bands at approximately 340 nm and 330 nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327 nm to 336 nm, while the lower energy absorption band demonstrated a change in peak position from 340 nm to 346 nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409 nm to 495 nm with the corresponding Stokes shift in the range of 64 nm to 155 nm (4536 cm- 1 to 9210 cm- 1). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo.

Spectrometry: Report of panel

NASA Technical Reports Server (NTRS)

Farmer, C. Barney; Murcray, David G.; Abreu, Vincent; Gille, John C.; Hanel, Rudolph A.; Hoell, James M., Jr.; Jamieson, John A.; Zwick, Harold

1987-01-01

Spectroscopic measurements are required to define the spectral background and provide the detailed spectral information that is essential for the design of species-specific systems and the analysis of data obtained from them. This function of spectroscopic measurements is expected to be an important part of any tropospheric remote-sensing program, and both emission and absorption spectroscopy are relevant in this context. The data from such observations are of value to tropospheric science in their own right, during the initial phases while species-specific techniques and instruments are under development. In addition, there are a number of unresolved problems in tropospheric radiative transfer and spectroscopy which presently limit the accuracy and reliability of all remote sensing methods. Only through a supporting program of spectroscopic measurements can progress be made in improving the understanding of these aspects of radiative transfer and ultimately reaching the desired confidence in the accuracy to species-specific monitoring techniques.

Purification of selenium by zone refining

NASA Astrophysics Data System (ADS)

Burger, A.; Henderson, D. O.; Morgan, S. H.; Feng, J.; Silberman, E.

1990-11-01

We studied the purification of Se using zone refining, with emphasis on the efficiency of this technique in removing the Cu impurity, which is known to be related to a trapping center in CdSe. After 78 passes it was found that Cu accumulates at one end section of the ingot, while at the opposite end the level was below the detection limit of the atomic absorption spectroscopic analysis employed. Infrared spectroscopic data, differential solubility and differential scanning calorimetry measurements also indicate that the effective distribution coefficient, k, for the Cu solute, is less than 1. A model for the various phases present during zone melting is presented and the possibility of segregating impurities having k>1 is discussed.

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.

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.

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.

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.

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.

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

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.

Mechanism of pyrogallol red oxidation induced by free radicals and reactive oxidant species. A kinetic and spectroelectrochemistry study.

PubMed

Atala, E; Velásquez, G; Vergara, C; Mardones, C; Reyes, J; Tapia, R A; Quina, F; Mendes, M A; Speisky, H; Lissi, E; Ureta-Zañartu, M S; Aspée, A; López-Alarcón, C

2013-05-02

Pyrogallol red (PGR) presents high reactivity toward reactive (radical and nonradical) species (RS). This property of PGR, together with its characteristic spectroscopic absorption in the visible region, has allowed developing methodologies aimed at evaluating the antioxidant capacity of foods, beverages, and human fluids. These methods are based on the evaluation of the consumption of PGR induced by RS and its inhibition by antioxidants. However, at present, there are no reports regarding the degradation mechanism of PGR, limiting the extrapolation to how antioxidants behave in different systems comprising different RS. In the present study, we evaluate the kinetics of PGR consumption promoted by different RS (peroxyl radicals, peroxynitrite, nitrogen dioxide, and hypochlorite) using spectroscopic techniques and detection of product by HPLC mass spectrometry. The same pattern of oxidation and spectroscopic properties of the products is observed, independently of the RS employed. Mass analysis indicates the formation of only one product identified as a quinone derivative, excluding the formation of peroxides or hydroperoxides and/or chlorinated compounds, in agreement with FOX's assays and oxygen consumption experiments. Cyclic voltammetry, carried out at different pH's, shows an irreversible oxidation of PGR, indicating the initial formation of a phenoxy radical and a second charge transfer reaction generating an ortho-quinone derivative. Spectroelectrochemical oxidation of PGR shows oxidation products with identical UV-visible absorption properties to those observed in RS-induced oxidation.

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.

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...

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.

Synthesis, Spectrofluorometric Studies, Micellization and non Linear Optical Properties of Blue Emitting Quinoline (AMQC) Dye.

PubMed

Afzal, S M; Asiri, Abdullah M; Razvi, M A N; Bakry, Ahmed H; Khan, Salman A; Zayed, Mohie E M

2016-03-01

Blue emitting 2-amino-4-(3, 4, 5-tri methoxyphenyl)-9-methoxy-5,6 dihydrobenzo[f]isoquinoline-1-carbonitrile (AMQC) dye was synthesized by one-pot multicomponent reactions (MCRs) of 3,4,5-trimethoxybenzaldehyd, malononitrile, 6-methoxy-1,2,3,4-tetrahydro-naphthalin-1-one and ammonium acetate. Results obtained from spectroscopic and elemental analysis of synthesized AMQC was in good agreement with their chemical structures. Fluorescence polarity study demonstrated that AMQC was 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 AMQC. Dye undergoes solubilization in different micelles and may be used as a quencher and a probe to determine the critical micelle concentration (CMC) of SDS and CTAB. Nonlinear optical parameters of AMQC dye shows relatively lower nonlinear refractive index and nonlinear absorption coefficient at the power levels. Variation of n2 with concentration is linear in the concentration range used in the present study.

Enhanced frequency upconversion in Er3+-Yb3+ codoped heavy metal oxides based tellurite glasses.

PubMed

Azam, Mohd; Rai, Vineet Kumar

2018-01-24

The spectroscopic investigations on the Er 3+ /Yb 3+ ions doped/codoped TeO 2 -ZnO (TZ), TeO 2 -ZnO-WO 3 (TZW) and TeO 2 -ZnO-WO 3 -TiO 2 (TZWTi) heavy metal oxide (HMO) glasses have been made. The absorption, photoluminescence, decay curve and Judd-Ofelt analysis have been performed to optimise the optical properties of the Er 3+ /Yb 3+ ions. The effect of incorporation of HMOs like WO 3 and TiO 2 in the Er 3+ /Yb 3+ doped/codoped TZ glass on its optical properties have been investigated. The enhancement in upconversion emission intensity has been explained on the basis of efficient energy transfer and inhomogeneous local field generation around the rare earth ions. The spectroscopic quality factor, absorption and stimulated emission cross-sections, optical gain, quantum efficiency (∼17.53%), energy transfer efficiency (∼61.64%), colour purity (∼94.7%) and ionic nature of the bonding have been determined. The Er 3+ -Yb 3+ -TZWTi glass can be used in visible lasers, yellowish green optical devices and home appliances.

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.

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.

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.;

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 ...

UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478.

PubMed

Khattab, Muhammad; Wang, Feng; Clayton, Andrew H A

2016-07-05

The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360nm consisted of two partially overlapping bands at approximately 340nm and 330nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327nm to 336nm, while the lower energy absorption band demonstrated a change in peak position from 340nm to 346nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409nm to 495nm with the corresponding Stokes shift in the range of 64nm to 155nm (4536cm(-1) to 9210cm(-1)). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo. Copyright © 2016 Elsevier B.V. All rights reserved.

FTIR spectroscopic, thermal and XRD characterization of hydroxyapatite from new natural sources

NASA Astrophysics Data System (ADS)

Shaltout, Abdallah A.; Allam, Moussa A.; Moharram, Mohamed A.

2011-12-01

The inorganic constituents of 5 different plants (leaves and stalks) were investigated by using Fourier transformer infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermal analysis including thermal gravimetric analysis (TGA), derivative thermogravimetry (DTG) and differential scanning calorimetry (DSC). These plants are Catha edulis (Khat), basil, mint, green tea and trifolium. The absorption bands of carbonate ions CO 32- was exhibited at 1446 cm -1, and the phosphate ions PO 43- was assigned at 1105 and 1035 cm -1. At high temperatures (600, 700 and 600 °C) further absorption bands of the phosphate ions PO 43- was assigned at the frequencies 572, 617, 962, 1043 and 1110 cm -1 and the vibrational absorption band of the carbonate ions CO 32- was assigned at 871, 1416 and 1461 cm -1. X-ray diffraction and thermal analysis confirm the obtained results of FITR. Results showed that the main inorganic constituents of C. edulis and basil leaves are hydroxyapatite whereas the hydroxyapatite content in the other plant samples is less than that in case of C. edulis and basil plant leaves.

Optofluidic-Tunable Color Filters And Spectroscopy Based On Liquid-Crystal Microflows

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

Cuennet, J. G.; Vasdekis, Andreas E.; Psaltis, D.

The integration of color filters with microfluidics has attracted substantial attention in recent years, for on-chip absorption, fluorescence, or Raman analysis. We describe such tunable filters based on the micro-flow of liquid crystals. The filter operation is based on the wavelength dependent liquid crystal birefringence that can be tuned by modifying the flow velocity field in the microchannel. The latter is possible both temporally and spatially by varying the inlet pressure and the channel geometry respectively. We explored the use of these optofluidic filters for on-chip absorption spectroscopy; by integrating the distance dependent color filter with a dye-filled micro-channel, themore » absorption spectrum of a dye could be measured. Liquid crystal microflows simplify substantially the optofluidic integration, actuation and tuning of color filters for lab-on-a-chip spectroscopic applications.« less

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.

Cavity ring-down spectroscopy in the liquid phase

NASA Astrophysics Data System (ADS)

Xu, Shucheng; Sha, Guohe; Xie, Jinchun

2002-02-01

A new application for cavity ring-down spectroscopic (CRDS) technique using a pulsed polarized light source has been developed in the absorption measurement of liquids for "colorless" organic compounds using both a single sample cell and double sample cells inserted in an optical cavity at Brewster angle. At present an experimental capability of measuring absorption coefficients as small as 2-5×10-7 cm-1 has been demonstrated by measurement of the absorption baselines. The first spectra for CRDS in the liquid phase, the C-H stretching fifth vibrational overtones of benzene in the pure liquid and hexane solution are obtained. The optical absorption length for liquids in both a single sample cell and double sample cells of 1 cm length is up to 900 cm due to multipass of light within an optical cavity. Compared to the thermal lens and optoacoustic spectroscopic techniques, the sensitivity for CRDS mainly depends on the optical absorption path of the sample (single passing path of the sample times multipass times), is not determined by the laser power and the length of the sample cell. The absolute absorption coefficient and band intensity for the sample are determined directly by the spectroscopy.

Influence of high-energy milling on structure and microstructure of asbestos-cement materials

NASA Astrophysics Data System (ADS)

Iwaszko, Józef; Zawada, Anna; Lubas, Małgorzata

2018-03-01

Asbestos-Containing Waste (ACW) in the form of a fragment from an asbestos-cement board was subjected to high-energy milling in a planetary mill at a constant rotational speed of 650 rpm and for variable milling times: 1, 2, and 3 h. The initial and the milled materials were subjected to infrared spectroscopic examination to identify the asbestos variety and to evaluate changes in the structure caused by high-energy milling. FT-IR (Fourier Transform Infrared Spectroscopy) examinations followed optical microscopy and SEM (Scanning Electron Microscopy) studies as well as X-ray analysis of the phase composition. It was found that the asbestos fibres present in the asbestos-cement board were respirable fibres with pathogenic properties. Identifying asbestos using the spectroscopic method showed that chrysotile asbestos was present in the as-received ACW while no characteristics of absorption bands from crocidolite or amosite were found. The results of the spectroscopic examinations were confirmed by the X-ray phase analysis. During SEM investigations of the milled ACW, complete loss of the fibrous structure of chrysotile was observed. The FT-IR examinations of the milled material showed that with an increased milling time, the characteristic absorption bands characteristic for chrysotile diminished and already after 2 h of milling their almost complete decay was observed. Thereby, it was confirmed that high-energy milling results in destruction of the crystalline structure of the asbestos phase. The conducted studies have shown that the treatment of asbestos-cement materials using high-energy milling is an effective method for asbestos disposal, capable of competing with other technologies and solutions. Moreover, FT-IR spectroscopy was found to be useful to identify asbestos phases and to assess changes caused by high-energy milling.

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.

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.

Synthesis and binding properties of arylethyne-linked porphyrin-zinc complexes for organic electronics applications.

PubMed

Reainthippayasakul, W; Paosawatyanyong, B; Bhanthumnavin, W

2013-05-01

Conjugated meso-alkynyl 5,15-dimesitylporphyrin metal complexes have been synthesized by Sonogashira coupling reaction in good yields. Alkynyl groups were chosen as a link at the meso positions in order to extend the pi-conjugated length of porphyrin rings. These synthesized porphyrin derivatives were characterized by 1H NMR spectroscopy and MALDI-TOF mass spectrometry. Moreover, UV-visible spectroscopy and fluorescence spectroscopy were also used to investigate their photophysical properties. It has been demonstrated that central metal ions as well as meso substituents on porphyrin rings affected the electronic absorption and emission spectra of the compounds. Spectroscopic results revealed that alkyne-linked porphyrin metal complexes showed higher pi-conjugation compared with porphyrin building blocks resulting in red shifts in both absorption and emission spectra. Coordination properties of synthesized porphyrins were preliminarily investigated by UV-visible absorption and fluorescence emission spectroscopic titration with pyridine as axial ligand. The formation of porphyrin-pyridine complexes resulted in significant red shifts in absorption spectra and decrease of fluorescence intensity in emission spectra. Moreover, the 1H NMR titration experiments suggested that central metal ions play an important role to coordinate with pyridine and the coordination of porphyrin zinc(II) complex with pyridine occur in a 1:1 ratio. From these spectroscopic results, alkyne-linked porphyrin metal complexes offer potential applications as materials for optical organic nanosensors.

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.

UV-visible, Raman and E.S.R. studies of gamma-irradiated NiO-doped sodium metaphosphate glasses.

PubMed

ElBatal, Fatma H; Morsi, Reham M; Ouis, Mona A; Marzouk, Samir Y

2010-11-01

UV-visible spectroscopic measurements of Ni-doped sodium phosphate glasses were carried out before and after successive gamma irradiation. The undoped glass reveals strong UV absorption originating from trace iron impurities. NiO-doped glasses show characteristic absorption bands due mainly to octahedral coordination of Ni(2+) ions. Gamma irradiation produces induced bands generated from intrinsic defects and extrinsic defects. The changes in the spectroscopic data are discussed in relation to the structural evolution caused by the changes in composition and coordination state of nickel ions. The change in the growth behaviour of the induced bands is related to the annihilation or approach saturation of these characteristic induced bands. Raman and E.S.R. spectroscopic measurements confirm the presence of nickel as Ni(2+) ions in octahedral state. Copyright © 2010 Elsevier B.V. All rights reserved.

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

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

NASA Technical Reports Server (NTRS)

Shaw, J. H.

1979-01-01

Four papers are presented which discuss the following: information measures in nonlinear experimental design; information in spectra of collision broadened absorption lines; band analysis by spectral curve fitting; and least squares analysis of Voight shaped lines. Abstracts of five research papers on which the author collaborated and which were delivered at the 34th Symposium of Molecular Spectroscopy (Ohio State University, June 1979) are included along with a subroutine for use with BMDP3R to retrieve the parameters of 10 Voight shaped lines.

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.

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

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.

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 masked by the RFI. Future searches for highly redshifted H i and molecular absorption can easily find more distant CSOs among bright, “blank field” radio sources, but will be severely hampered by an inability to determine accurate spectroscopic redshifts due to their lack of rest-frame UV continuum.« less

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

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.

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.

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+.

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.

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.

COMPARISON OF PHOTOCHEMICAL BEHAVIOR OF VARIOUS HUMIC SUBSTANCES IN WATER: III. SPECTROSCOPIC PROPERTIES OF HUMIC SUBSTANCES

EPA Science Inventory

Spectral absorption coefficients and fluorescence quantum efficiencies were determined for humic substances from a variety of sources. Specific absorption coefficients, K(h), for humic substances at wavelengths lambda from 300 to 500 nm can be closely described by the relation Ae...

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.

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.

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.

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.

Active coherent laser spectrometer for remote detection and identification of chemicals

NASA Astrophysics Data System (ADS)

MacLeod, Neil A.; Weidmann, Damien

2012-10-01

Currently, there exists a capability gap for the remote detection and identification of threat chemicals. We report here on the development of an Active Coherent Laser Spectrometer (ACLaS) operating in the thermal infrared and capable of multi-species stand-off detection of chemicals at sub ppm.m levels. A bench top prototype of the instrument has been developed using distributed feedback mid-infrared quantum cascade lasers as spectroscopic sources. The instrument provides active eye-safe illumination of a topographic target and subsequent spectroscopic analysis through optical heterodyne detection of the diffuse backscattered field. Chemical selectivity is provided by the combination of the narrow laser spectral bandwidth (typically < 2 MHz) and frequency tunability that allows the recording of the full absorption spectrum of any species within the instrument line of sight. Stand-off detection at distances up to 12 m has been demonstrated on light molecules such as H2O, CH4 and N2O. A physical model of the stand-off detection scenario including ro-vibrational molecular absorption parameters was used in conjunction with a fitting algorithm to retrieve quantitative mixing ratio information on multiple absorbers.

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.

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

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.

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.

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.

Synthesis, spectral features and biological activity of some novel hetarylazo dyes derived from 6-amino-1,3-dimethyluracil

NASA Astrophysics Data System (ADS)

Yousefi, Hessamoddin; Yahyazadeh, Asieh; Yazdanbakhsh, Mohammad Reza; Rassa, Mehdi; Moradi-e-Rufchahi, Enayat O.'llah

2012-05-01

A series of hetarylazoaminouracil dyes were prepared by coupling of 6-amino-1,3-dimethyluracil with eight diazotized heterocyclic amines in nitrosyl sulphuric acid. The prepared azo dyes were characterized by UV-Vis, FT-IR, 13C NMR, 1H NMR spectroscopic techniques and elemental analysis. The solvatochromism of dyes was evaluated with respect to wavelength of maximum absorption (λmax) in seven solvents with different polarities: acetic acid, methanol, water, chloroform, acetonitrile, dimethyl sulfoxide and dimethyl formamide. The effects of acid, base and concentration of the dye on the visible absorption spectra were also reported. In addition, the antimicrobial activity of the synthesized dyes was evaluated on Escherichia coli, Bacillus subtilis, Micrococcus leuteus and Pseudomonas aeruginosa.

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 breccia, and is identified here as the cause of the 690 nm absorption feature. The Ti3+ absorption feature centered near 690 nm and strong Fe absorption features at 890 and 1100 nm may be useful indicators of rare intrusive lithologies in remote geologic mapping.

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.

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.

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

Visible properties of Sm{sup 3+} ions in chloro-fluoro-borate glasses for reddish - orange emission

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

Rao, K. Venkata, E-mail: drvenkataraok@gmail.com; Babu, S.; Ratnakaram, Y. C.

2016-05-23

Optical properties of different concentration (0.2, 0.4, 0.6, 0.8 and 1.0 mol %) of Sm{sup 3+} doped chloro-fluoro-borate glasses have been synthesized and discussed. Structural characterizations have been studied through XRD analysis. Spectroscopic analysis has done from absorption spectra, luminescence spectra and decay lifetime profiles. From the emission spectra, concentration quenching is observed, with increase of samarium concentration and discussed behind the phenomena. The nature of decay curve analysis was performed for the {sup 4}G{sub 5/2} level. These glasses are expected to give interesting application in the field of optics.

Studies of the interaction between FNC and human hemoglobin: a spectroscopic analysis and molecular docking.

PubMed

Li, Huiyi; Dou, Huanjing; Zhang, Yuhai; Li, Zhigang; Wang, Ruiyong; Chang, Junbiao

2015-02-05

FNC (2'-deoxy-2'-bfluoro-4'-azidocytidine) is a novel nucleoside analogue with pharmacologic effects on several human diseases. In this work, the binding of FNC to human hemoglobin (HHb) have been investigated by absorption spectroscopy, fluorescence quenching technique, synchronous fluorescence, three-dimensional fluorescence and molecular modeling methods. Analysis of fluorescence data showed that the binding of FNC to HHb occurred via a static quenching mechanism. Thermodynamic analysis and molecular modeling suggest that hydrogen bond and van der Waals force are the mainly binding force in the binding of FNC to HHb. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

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.

Molecules of significance in planetary aeronomy

NASA Technical Reports Server (NTRS)

Mohan, H.

1979-01-01

This monograph is basically devoted to spectroscopic information of the molecules of planetary interest. Only those molecules have been dealt with which have been confirmed spectroscopically to be present in the atmosphere of major planets of our solar system and play an important role in the aeronomy of the respective planets. An introduction giving the general conditions of planets and their atmospheres including the gaseous molecules is given. Some typical planetary spectra is presented and supported with a discussion on some basic concepts of optical absorption and molecular parameters that are important to the study of planetary atmospheres. Quantities like dipole moments, transition probabilities, Einstein coefficients and line strengths, radiative life times, absorption cross sections, oscillator strengths, line widths and profiles, equivalent widths, growth curves, bond strengths, electronic transition moments, Franck-Condon factors and r-centroids, etc., are discussed. Spectroscopic information and relevant data of 6 diatomic (HF, HCL, CO, H2, O2, N2) and 6 polyatomic (CO2, N2), O3, HeO, NH3, CH4) molecules are presented.

Thin-film spectroscopic sensor

DOEpatents

Burgess, Jr., Lloyd W.; Goldman, Don S.

1992-01-01

There is disclosed an integrated spectrometer for chemical analysis by evanescent electromagnetic radiation absorption in a reaction volume. The spectrometer comprises a noninteractive waveguide, a substrate, an entrance grating and an exit grating, an electromagnetic radiation source, and an electromagnetic radiation sensing device. There is further disclosed a chemical sensor to determine the pressure and concentration of a chemical species in a mixture comprising an interactive waveguide, a substrate, an entrance grating and an exit grating, an electromagnetic radiation source, and an electromagnetic radiation sensing device.

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.

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.;

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.

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.

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.

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.

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.

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.

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).

[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.

Effects of iron on optical properties of dissolved organic matter.

PubMed

Poulin, Brett A; Ryan, Joseph N; Aiken, George R

2014-09-02

Iron is a source of interference in the spectroscopic analysis of dissolved organic matter (DOM); however, its effects on commonly employed ultraviolet and visible (UV-vis) light adsorption and fluorescence measurements are poorly defined. Here, we describe the effects of iron(II) and iron(III) on the UV-vis absorption and fluorescence of solutions containing two DOM fractions and two surface water samples. In each case, regardless of DOM composition, UV-vis absorption increased linearly with increasing iron(III). Correction factors were derived using iron(III) absorption coefficients determined at wavelengths commonly used to characterize DOM. Iron(III) addition increased specific UV absorbances (SUVA) and decreased the absorption ratios (E2:E3) and spectral slope ratios (SR) of DOM samples. Both iron(II) and iron(III) quenched DOM fluorescence at pH 6.7. The degree and region of fluorescence quenching varied with the iron:DOC concentration ratio, DOM composition, and pH. Regions of the fluorescence spectra associated with greater DOM conjugation were more susceptible to iron quenching, and DOM fluorescence indices were sensitive to the presence of both forms of iron. Analyses of the excitation-emission matrices using a 7- and 13-component parallel factor analysis (PARAFAC) model showed low PARAFAC sensitivity to iron addition.

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.

Effects of iron on optical properties of dissolved organic matter

USGS Publications Warehouse

Poulin, Brett; Ryan, Joseph N.; Aiken, George R.

2014-01-01

Iron is a source of interference in the spectroscopic analysis of dissolved organic matter (DOM); however, its effects on commonly employed ultraviolet and visible (UV–vis) light adsorption and fluorescence measurements are poorly defined. Here, we describe the effects of iron(II) and iron(III) on the UV–vis absorption and fluorescence of solutions containing two DOM fractions and two surface water samples. In each case, regardless of DOM composition, UV–vis absorption increased linearly with increasing iron(III). Correction factors were derived using iron(III) absorption coefficients determined at wavelengths commonly used to characterize DOM. Iron(III) addition increased specific UV absorbances (SUVA) and decreased the absorption ratios (E2:E3) and spectral slope ratios (SR) of DOM samples. Both iron(II) and iron(III) quenched DOM fluorescence at pH 6.7. The degree and region of fluorescence quenching varied with the iron:DOC concentration ratio, DOM composition, and pH. Regions of the fluorescence spectra associated with greater DOM conjugation were more susceptible to iron quenching, and DOM fluorescence indices were sensitive to the presence of both forms of iron. Analyses of the excitation–emission matrices using a 7- and 13-component parallel factor analysis (PARAFAC) model showed low PARAFAC sensitivity to iron addition.

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

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.

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.

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.

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.

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.

Superlattice Intermediate Band Solar Cell on Gallium Arsenide

DTIC Science & Technology

2015-02-09

18  APPENDIX: Methodology for Calculaton of Minband Energies and Absorption Coefficient of a Superlattice...4 Figure 3. Absorption coefficient extracted from spectroscopic ellipsometry measurements of a... coefficient of a 30 period GaAs0.98N0.02 (3nm)/ Al0.20Ga0.80As (3nm) Superlattice following the methodology developed in

Contribution to the spectroscopic study of cytostatics molecules

NASA Astrophysics Data System (ADS)

Staicu, Angela; Pascu, Mihail-Lucian; Mogos, Ioan; Enescu, Mironel; Truica, Sorina; Voicu, Letitia; Gazdaru, Doina M.; Radu, Alina; Gazdaru, S.

2001-06-01

The effect of UV irradiation of methotrexate was investigated by steady state absorption and fluorescence spectroscopy. Major modifications on absorption bands were detected upon irradiation fluence greater than 59J/cm2. In addition the irradiated solutions become strongly fluorescent. The detected changes are not linear with the exposure time suggesting that the photo-induced chemical processes are complex.

The GEISA Spectroscopic Database System in its latest Edition

NASA Astrophysics Data System (ADS)

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

2009-04-01

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

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.

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

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

Spectroscopic Methods of Remote Sensing for Vegetation Characterization

NASA Astrophysics Data System (ADS)

Kokaly, R. F.

2013-12-01

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

Optical and photoconductivity spectra of novel Ag₂In₂SiS₆ and Ag₂In₂GeS₆ chalcogenide crystals.

PubMed

Chmiel, M; Piasecki, M; Myronchuk, G; Lakshminarayana, G; Reshak, Ali H; Parasyuk, O G; Kogut, Yu; Kityk, I V

2012-06-01

Complex spectral studies of near-band gap and photoconductive spectra for novel Ag(2)In(2)SiS(6) and Ag(2)In(2)GeS(6) single crystals are presented. The spectral dependences of photoconductivity clearly show an existence of spectral maxima within the 450 nm-540 nm and 780 nm-920 nm. The fundamental absorption edge is analyzed by Urbach rule. The origin of the spectral photoconductivity spectral maxima is discussed. Temperature dependences of the spectra were done. The obtained spectral features allow to propose the titled crystals as photosensors. An analysis of the absorption and photoconductivity spectra is given within a framework of oversimplified spectroscopic model of complex chalcogenide crystals. Copyright © 2012 Elsevier B.V. All rights reserved.

Structural, optical and magnetic behaviour of nanocrystalline Volborthite

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

Arvind, Hemant K., E-mail: hemantarvind@gmail.com; Kumar, Sudhish, E-mail: skmlsu@gmail.com; Kalal, Sangeeta

2016-05-06

Nanocrystalline sample of Volborthite (Copper Pyrovanadate: Cu{sub 3}V{sub 2} (OH){sub 2}O{sub 7}.2H{sub 2}O) has been synthesized using wet chemical route and characterized by XRD, SEM, FTIR, UV-Vis-NIR spectroscopic and magnetization measurements. Room temperature X-ray diffraction analysis confirms the single phase monoclinic structure and nanocrystalline nature of Volborthite. The UV-Visible optical absorption spectrum displays two broad absorption peaks in the range of 200-350 nm and 400-1000 nm. The direct band gap is found to be E{sub g}= ∼2.74 eV. Bulk Volborthite was reported to be a natural frustrated antiferromagnet, however our nanocrystalline Volborthite display week ferromagnetic hysteresis loop with very small coercivity andmore » retentivity at room temperature.« less

The Origin, Composition and History of Comets from Spectroscopic Studies

NASA Technical Reports Server (NTRS)

Allamandola, L. J.

1997-01-01

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

High-resolution spectral analysis of ammonia near 6.2 μm using a cw EC-QCL coupled with cavity ring-down spectroscopy.

PubMed

Maithani, Sanchi; Mandal, Santanu; Maity, Abhijit; Pal, Mithun; Pradhan, Manik

2018-04-30

We report on the development of a mid-infrared cavity ring-down spectrometer (CRDS) coupled with a continuous wave (cw) external cavity quantum cascade laser (EC-QCL), operating between 6.0 μm and 6.3 μm, for high-resolution spectroscopic studies of ammonia (NH3) which served as a bench-mark molecule in this spectral region. We characterized the EC-QCL based CRDS system in detail and achieved a noise-equivalent absorption (NEA) coefficient of 2.11 × 10-9 cm-1 Hz-1/2 for a 100 Hz data acquisition rate. We thereafter exploited the system for high-resolution spectroscopic analysis of interference-free 10 transition lines of the ν4 fundamental vibrational band of NH3 centred at ∼6.2 μm. We probed the strongest interference-free absorption line RQ(4,3) of ν4, centred at 1613.370 cm-1 for highly-sensitive trace detection of NH3 and subsequently achieved a minimum detection sensitivity (1σ) of 2.78 × 109 molecules per cm3 which translated into the detection limit of 740 parts-per-trillion by volume (pptv/10-12) at a pressure of 115 Torr for an integration time of ∼167 seconds. To demonstrate the efficacy of the present system in real-life applications, we finally measured the mixing ratios of NH3 present in ambient air and human exhaled breath with high sensitivity and molecular specificity.

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

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Joe, I. Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied 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 bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. 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. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

Au36(SePh)24 nanomolecules: synthesis, optical spectroscopy and theoretical analysis.

PubMed

Rambukwella, Milan; Chang, Le; Ravishanker, Anish; Fortunelli, Alessandro; Stener, Mauro; Dass, Amala

2018-05-16

Here, we report the synthesis of selenophenol (HSePh) protected Au36(SePh)24 nanomolecules via a ligand-exchange reaction of 4-tert-butylbenzenethiol (HSPh-tBu) protected Au36(SPh-tBu)24 with selenophenol, and its spectroscopic and theoretical analysis. Matrix assisted laser desorption ionization (MALDI) mass spectrometry, electrospray ionization (ESI) mass spectrometry and optical characterization confirm that the composition of the as synthesized product is predominantly Au36(SePh)24 nanomolecules. Size exclusion chromatography (SEC) was employed to isolate the Au36(SePh)24 and temperature dependent optical absorption studies and theoretical analysis were performed. Theoretically, an Independent Component Maps of Oscillator Strength (ICM-OS) analysis of simulated spectra shows that the enhancement in absorption intensity in Au36(SePh)24 with respect to Au36(SPh)24 can be ascribed to the absence of interference and/or increased long-range coupling between interband metal core and ligand excitations. This work demonstrates and helps to understand the effect of Au-Se bridging on the properties of gold nanomolecules.

Laboratory spectroscopy and astronomical significance of the fully-benzenoid PAH triphenylene and its cation

NASA Astrophysics Data System (ADS)

Kofman, V.; Sarre, P. J.; Hibbins, R. E.; ten Kate, I. L.; Linnartz, H.

2017-06-01

Triphenylene (C18H12) is a highly symmetric polycyclic aromatic hydrocarbon (PAH) molecule with a 'fully-benzenoid' electronic structure. This confers a high chemical stability compared with PAHs of similar size. Although numerous infrared and UV-vis experimental spectroscopic and theoretical studies of a wide range PAHs in an astrophysical context have been conducted, triphenylene and its radical cation have received almost no attention. There exists a huge body of spectroscopic evidence for neutral and ionised PAHs in astrophysical sources, obtained principally through detection of infrared emission features that are characteristic of PAHs as a chemical class. However, it has so far not proved possible to identify spectroscopically a single isolated PAH in space, although PAHs including triphenylene have been detected mass spectrometrically in meteorites. In this work we focus on recording laboratory electronic spectra of neutral and ionised triphenylene between 220 and 780 nm, trapped in H2O ice and solid argon at 12 K. The studies are motivated by the potential for spectroscopic astronomical detection of electronic absorption spectra of PAHs in ice mantles on interstellar grains as discussed by Linnartz (2014), and were performed also in a cold Ar matrix to provide guidance as to whether triphenylene (particularly in its singly positively ionised form) could be a viable candidate for any of the unidentified diffuse interstellar absorption bands. Based on the argon-matrix experimental results, comparison is made with previously unpublished astronomical spectra near 400 nm which contain broad interstellar absorption features consistent with the predictions from the laboratory matrix spectra, thus providing motivation for the recording of gas-phase electronic spectra of the internally cold triphenylene cation.

Ultrafast dynamics and excited state spectra of open-chain carotenoids at room and low temperatures.

PubMed

Niedzwiedzki, Dariusz; Koscielecki, Jeremy F; Cong, Hong; Sullivan, James O; Gibson, George N; Birge, Robert R; Frank, Harry A

2007-05-31

Many of the spectroscopic features and photophysical properties of carotenoids are explained using a three-state model in which the strong visible absorption of the molecules is associated with an S0 (1(1)Ag-) --> S2 (1(1)Bu+) transition, and the lowest lying singlet state, S1 (2(1)Ag-), is a state into which absorption from the ground state is forbidden by symmetry. However, semiempirical and ab initio quantum calculations have suggested additional excited singlet states may lie either between or in the vicinity of S1 (2(1)Ag-) and S2 (1(1)Bu+), and some ultrafast spectroscopic studies have reported evidence for these states. One such state, denoted S*, has been implicated as an intermediate in the depopulation of S2 (1(1)Bu+) and as a pathway for the formation of carotenoid triplet states in light-harvesting complexes. In this work, we present the results of an ultrafast, time-resolved spectroscopic investigation of a series of open-chain carotenoids derived from photosynthetic bacteria and systematically increasing in their number of pi-electron carbon-carbon double bonds (n). The molecules are neurosporene (n = 9), spheroidene (n = 10), rhodopin glucoside (n = 11), rhodovibrin (n = 12), and spirilloxanthin (n = 13). The molecules were studied in acetone and CS2 solvents at room temperature. These experiments explore the effect of solvent polarity and polarizability on the spectroscopic and kinetic behavior of the molecules. The molecules were also studied in ether/isopentane/ethanol (EPA) glasses at 77 K, in which the spectral resolution is greatly enhanced. Analysis of the data using global fitting techniques has revealed the ultrafast dynamics of the excited states and spectral changes associated with their decay, including spectroscopic features not previously reported. The data are consistent with S* being identified with a twisted conformational structure, the yield of which is increased in molecules having longer pi-electron conjugations. In particular, for the longest molecule in the series, spirilloxanthin, the experiments and a detailed quantum computational analysis reveal the presence of two S* states associated with relaxed S1 (2(1)Ag-) conformations involving nearly planar 6-s-cis and 6-s-trans geometries. We propose that in polar solvents, the ground state of spirilloxanthin takes on a corkscrew conformation that generates a net solute dipole moment while decreasing the cavity formation energy. Upon excitation and relaxation into the S1 (2(1)Ag-) state, the polyene unravels and flattens into a more planar geometry with comparable populations of 6-s-trans and 6-s-cis conformations.

Determination of Insulator-to-Semiconductor Transition in Sol-Gel Oxide Semiconductors Using Derivative Spectroscopy.

PubMed

Lee, Woobin; Choi, Seungbeom; Kim, Kyung Tae; Kang, Jingu; Park, Sung Kyu; Kim, Yong-Hoon

2015-12-23

We report a derivative spectroscopic method for determining insulator-to-semiconductor transition during sol-gel metal-oxide semiconductor formation. When an as-spun sol-gel precursor film is photochemically activated and changes to semiconducting state, the light absorption characteristics of the metal-oxide film is considerable changed particularly in the ultraviolet region. As a result, a peak is generated in the first-order derivatives of light absorption ( A' ) vs. wavelength (λ) plots, and by tracing the peak center shift and peak intensity, transition from insulating-to-semiconducting state of the film can be monitored. The peak generation and peak center shift are described based on photon-energy-dependent absorption coefficient of metal-oxide films. We discuss detailed analysis method for metal-oxide semiconductor films and its application in thin-film transistor fabrication. We believe this derivative spectroscopy based determination can be beneficial for a non-destructive and a rapid monitoring of the insulator-to-semiconductor transition in sol-gel oxide semiconductor formation.

Accelerating CR-39 Track Detector Processing by Utilizing UV

NASA Astrophysics Data System (ADS)

Sparling, Jonathan; Padalino, Stephen; McLean, James; Sangster, Craig; Regan, Sean

2017-10-01

The use of CR-39 plastic as a Solid State Nuclear Track Detector is an effective technique for obtaining data in high energy particle experiments including inertial confinement fusion. To reveal particle tracks after irradiation, CR-39 is chemically etched in NaOH at 80°C, producing micron-scale signal pits at the nuclear track sites. It has been shown that illuminating CR-39 with UV light prior to etching increases bulk and track etch rates, especially when combined with elevated temperature. Spectroscopic analysis for amorphous solids has helped identify which UV wavelengths are most effective at enhancing etch rates. Absorption peaks found in the near infrared range provide for efficient sample heating, and may allow targeting cooperative IR-UV chemistry. Avoiding UV induced noise can be achieved through variations in absorption depths with wavelength. Vacuum drying and water absorption tests allow measurement of the resulting variation of bulk etch rate with depth. Funded in part by the NSF and an Department of Energy Grant through the Lab of Laser Energetics.

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.

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

Optoacoustic multispectral imaging of radiolucent foreign bodies in tissue.

PubMed

Page, Leland; Maswadi, Saher; Glickman, Randolph D

2013-01-01

Optoacoustic imaging is an emerging medical technology that uniquely combines the absorption contrast of optical imaging and the penetration depth of ultrasound. While it is not currently employed as a clinical imaging modality, the results of current research strongly support the use of optoacoustic-based methods in medical imaging. One such application is the diagnosis of the presence of soft tissue foreign bodies. Because many radiolucent foreign bodies have sufficient contrast for imaging in the optical domain, laser-induced optoacoustic imaging could be advantageous for the detection of such objects. Common foreign bodies have been scanned over a range of visible and near infrared wavelengths by using an optoacoustic method to obtain the spectroscopic properties of the materials commonly associated with these foreign bodies. The derived optical absorption spectra compared quite closely to the absorption spectra generated when using a conventional spectrophotometer. By using the probe-beam deflection technique, a novel, pressure-wave detection method, we successfully generated optoacoustic spectroscopic plots of a wooden foreign body embedded in a tissue phantom, which closely resembled the spectrum of the same object obtained in isolation. A practical application of such spectra is to assemble a library of spectroscopic data for radiolucent materials, from which specific characteristic wavelengths can be selected for use in optimizing imaging instrumentation and provide a basis for the identification of the material properties of particular foreign bodies.

Terahertz spectroscopic investigation of Chinese herbal medicine

NASA Astrophysics Data System (ADS)

Xiao-li, Zhao; Jiu-sheng, Li

2011-02-01

The absorption spectra of panax notoginseng and glycyrrhiza in the frequency range of 0.2~1.6THz has been measured with terahertz time-domin spectroscopy at room temperature. Simultaneously, the corresponding theoretical spectra were given by using density functional theory methods. It was found that the absorption peaks of the two molecules obtained by theoretical were in good agreement with the experimental results.

Weighing the Low-Redshift Lyman-alpha Forest

NASA Technical Reports Server (NTRS)

Shull, Mike

2005-01-01

In 2003-2004, our FUSE research group prepared several major surveys of the amount of baryonic matter in the intergalactic medium (IGM), using the Far Ultraviolet Spectroscopic Explorer (FUSE) satellite. These surveys include measurements of the Lyman-alpha absorption line of neutral hydrogen (H I), the far-ultraviolet (1032,1038 Angstrom) doublet of highly ionized oxygen ( O VI), the higher Lyman-series lines (Ly-beta, Ly-gamma, etc) of H I, and the 977 Angstrom line of c III. As an overview, our FUSE spectroscopic studies, taken together with data from the Hubble Space Telescope, show that approximately 30% of the normal matter is contained in intergalactic hydrogen gas clouds (the Lyman-alpha forest). Another 5-10% resides in hotter gas at temperatures of 10(exp 5) to 10(exp 6) K, visible in 0 VI and C III absorption. Along with the matter attributed to galaxies, we have now accounted for approximately HALF of all the baryonic matter in the universe. Where is the other half? That matter my exist in even hotter gas, invisible through the ultraviolet absorption lines, but perhaps detectable through X-ray absorption lines of more highly ionized oxygen and neon.

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.

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.

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.

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.

Two families of exocomets in the β Pictoris system.

PubMed

Kiefer, F; des Etangs, A Lecavelier; Boissier, J; Vidal-Madjar, A; Beust, H; Lagrange, A-M; Hébrard, G; Ferlet, R

2014-10-23

The young planetary system surrounding the star β Pictoris harbours active minor bodies. These asteroids and comets produce a large amount of dust and gas through collisions and evaporation, as happened early in the history of our Solar System. Spectroscopic observations of β Pictoris reveal a high rate of transits of small evaporating bodies, that is, exocomets. Here we report an analysis of more than 1,000 archival spectra gathered between 2003 and 2011, which provides a sample of about 6,000 variable absorption signatures arising from exocomets transiting the disk of the parent star. Statistical analysis of the observed properties of these exocomets allows us to identify two populations with different physical properties. One family consists of exocomets producing shallow absorption lines, which can be attributed to old exhausted (that is, strongly depleted in volatiles) comets trapped in a mean motion resonance with a massive planet. Another family consists of exocomets producing deep absorption lines, which may be related to the recent fragmentation of one or a few parent bodies. Our results show that the evaporating bodies observed for decades in the β Pictoris system are analogous to the comets in our own Solar System.

Mineral mapping and applications of imaging spectroscopy

USGS Publications Warehouse

Clark, R.N.; Boardman, J.; Mustard, J.; Kruse, F.; Ong, C.; Pieters, C.; Swayze, G.A.

2006-01-01

Spectroscopy is a tool that has been used for decades to identify, understand, and quantify solid, liquid, or gaseous materials, especially in the laboratory. In disciplines ranging from astronomy to chemistry, spectroscopic measurements are used to detect absorption and emission features due to specific chemical bonds, and detailed analyses are used to determine the abundance and physical state of the detected absorbing/emitting species. Spectroscopic measurements have a long history in the study of the Earth and planets. Up to the 1990s remote spectroscopic measurements of Earth and planets were dominated by multispectral imaging experiments that collect high-quality images in a few, usually broad, spectral bands or with point spectrometers that obtained good spectral resolution but at only a few spatial positions. However, a new generation of sensors is now available that combines imaging with spectroscopy to create the new discipline of imaging spectroscopy. Imaging spectrometers acquire data with enough spectral range, resolution, and sampling at every pixel in a raster image so that individual absorption features can be identified and spatially mapped (Goetz et al., 1985).

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

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.

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

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%.

New Nanomedicine Approaches Using Gold-thioguanine Nanoconjugates as Metallo-ligands

PubMed Central

Sleightholm, Lee; Zambre, Ajit; Chanda, Nripen; Afrasiabi, Zahra; Katti, Kattesh; Kannan, Raghuraman

2011-01-01

Gold-thioguanine nanoconjugates (AuNP-TG) of size 3–4 nm were synthesized and the ratio between gold and 6-Thioguanine (TG) was estimated as ~1:1.5 using a cyanide digestion method and confirmed by flame atomic absorption spectroscopic analysis. AuNP-TG constructs showed high in vitro stability under different pH conditions and biologically relevant solutions for a period of 24 hours. Reaction of AuNP-TG with europium or platinum salts resulted in the formation of organized self-assembled metallo-networks. PMID:21709763

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.

New insights on the accuracy of photometric redshift measurements

NASA Astrophysics Data System (ADS)

Massarotti, M.; Iovino, A.; Buzzoni, A.; Valls-Gabaud, D.

2001-12-01

We use the deepest and most complete redshift catalog currently available (the Hubble Deep Field (HDF) North supplemented by new HDF South redshift data) to minimize residuals between photometric and spectroscopic redshift estimates. The good agreement at zspec < 1.5 shows that model libraries provide a good description of the galaxy population. At zspec >= 2.0, the systematic shift between photometric and spectroscopic redshifts decreases when the modeling of the absorption by the interstellar and intergalactic media is refined. As a result, in the entire redshift range z in [0, 6], residuals between photometric and spectroscopic redshifts are roughly halved. For objects fainter than the spectroscopic limit, the main source of uncertainty in photometric redshifts is related to photometric errors, and can be assessed with Monte Carlo simulations.

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.

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.

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

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

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.

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.

Influence of valence state of copper ions on structural and spectroscopic properties of multi-component PbO-Al2O3-TeO2-GeO2-SiO2 glass ceramic system- a possible material for memory switching devices

NASA Astrophysics Data System (ADS)

Tirupataiah, Ch.; Narendrudu, T.; Suresh, S.; Srinivasa Rao, P.; Vinaya Teja, P. M.; Sambasiva Rao, M. V.; Chinna Ram, G.; Krishna Rao, D.

2017-11-01

Multi-component glass ceramics with composition 29PbO-5Al2O3-1TeO2 -10GeO2- (55-x) SiO2 doped with different concentrations of CuO (0 ≤ x ≤ 1.0 mol %) were synthesized by melt quenching technique and subsequent heat treatment. These glass ceramics were characterized by X-ray diffraction, scanning electron microscope, differential thermal analysis, optical absorption, electron paramagnetic resonance, Fourier transform infrared and Raman studies. The absorption spectra of these glass ceramics exhibited a broad absorption band in the range 650-950 nm which is ascribed to 2B1g → 2B2g octahedral transition of Cu2+ ions. A feeble band around 364 nm is also identified in the samples doped with CuO up to 0.6 mol% as being due to charge transfer between the two oxidation states Cu2+ and Cu+ of copper ions. The EPR spectrum recorded at room temperature exhibited a strong resonance signal at g⊥ = 2.072 and a shallow quadruplet at about gǁ = 2.401. FTIR and Raman spectra of the titled samples provide significant information about various structural units viz., silicate, germanate, PbO4, PbO6, AlO6, TeO4 and TeO3 that are present in these ceramic matrix. Analysis of the spectroscopic investigations reveals that with an increase in the concentration of CuO up to 0.6 mol% copper ions do exist in Cu2+ and Cu+ states and they act as modifiers and net work formers respectively. Therefore, glass ceramic sample contains 0.6 mol% of CuO is favorable for memory switching action.

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.

Characterization of erythrosine B binding to bovine serum albumin and bilirubin displacement.

PubMed

Mathavan, Vinodaran M K; Boh, Boon Kim; Tayyab, Saad

2009-08-01

The interaction of crythrosine B (ErB), a commonly used dye for coloring foods and drinks, with bovine scrum albumin (BSA) was investigated both in the absence and presence of bilirubin (BR) using absorption and absorption difference spectroscopy. ErB binding to BSA was reflected from a significant red shift of 11 nm in the absorption maximum of ErB (527 nm) with the change in absorbance at lamdamax. Analysis of absorption difference spectroscopic titration results of BSA with increasing concentrations of ErB3 using Benesi-Hildebrand equation gave the association constant, K as 6.9 x 10(4) M(-1). BR displacing action of ErB was revealed by a significant blue shift in the absorption maximum, accompanied by a decrease in absorbance difference at lamdamax in the difference spectrum of BR-BSA complex upon addition of increasing concentrations of ErB. This was further substantiated by fluorescence spectroscopy, as addition of increasing concentrations of ErB to BR-BSA complex caused a significant decrease in fluoresccnce at 510 nm. The results suggest that ErB binds to a site in the vicinity of BR binding site on BSA. Therefore, intake of ErB may increase the risk of hyperbilirubinemia in the healthy subjects.

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.

Insights into the binding interactions of autochthonous dissolved organic matter released from Microcystis aeruginosa with pyrene using spectroscopy.

PubMed

Yang, Chenghu; Liu, Yangzhi; Zhu, Yaxian; Zhang, Yong

2016-03-15

The autochthonous dissolved organic matter (DOM) released by Microcystis aeruginosa (M. aeruginosa-DOM) during its growth period was characterized by spectroscopy. Furthermore, the relationships between the M. aeruginosa-DOM spectroscopic descriptors and the pyrene binding coefficient (KDOC) values were explored. The results showed that the spectroscopic characteristics of the M. aeruginosa-DOM and the binding properties of pyrene were dynamically changed along with the algae growth. Pearson correlation analysis demonstrated that a higher pyrene KDOC value was observed for the M. aeruginosa-DOM that has a higher humification index (HIX) value, a lower biological index (BIX) value and a lower absorption ratio (E2/E3). The presence of protein-like and long-wavelength-excited humic-like components may impose negative and positive effects on binding of pyrene by the M. aeruginosa-DOM, respectively. Principal component analysis (PCA) further supported that the binding affinity of pyrene may be primarily influenced by the humification degree of the M. aeruginosa-DOM. Copyright © 2016 Elsevier Ltd. All rights reserved.

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.

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.

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.

Investigations on structural, optical, electrical, mechanical and third-order nonlinear behaviour of 3-aminopyridinium 2,4-dinitrophenolate single crystal

NASA Astrophysics Data System (ADS)

Mohanbabu, B.; Bharathikannan, R.; Siva, G.

2017-10-01

The single crystals of 3-aminopyridinium 2,4-dinitrophenolate (APDP) have been synthesized and grown by slow evaporation technique at room temperature. The crystal system was identified and lattice dimensions were measured from the single-crystal X-ray diffraction (SXRD) analysis. UV-visible absorption and transmittance spectra have been recorded in the region between 250 and 1100 nm. The different vibrational modes of the molecule were studied by Fourier transform infrared (FTIR) spectroscopic analysis. The decreasing tendency of dielectric constant with increasing frequency was analysed in dielectric study. The polarizability value calculated using Penn analysis well agrees with the value calculated using Clausius-Mossotti equation. The photoconductivity and photoluminescence behaviour were also studied on grown APDP crystal. The mechanical strength of the crystal has been studied using a Vickers' microhardness test. The stiffness constant and yield strength of the crystal were also calculated from the microhardness test. The third-order nonlinear optical parameters such as refractive index, absorption coefficient and third-order susceptibility were estimated by Z-scan studies.

Assessment of recent advances in measurement techniques for atmospheric carbon dioxide and methane observations

NASA Astrophysics Data System (ADS)

Zellweger, Christoph; Emmenegger, Lukas; Firdaus, Mohd; Hatakka, Juha; Heimann, Martin; Kozlova, Elena; Spain, T. Gerard; Steinbacher, Martin; van der Schoot, Marcel V.; Buchmann, Brigitte

2016-09-01

Until recently, atmospheric carbon dioxide (CO2) and methane (CH4) measurements were made almost exclusively using nondispersive infrared (NDIR) absorption and gas chromatography with flame ionisation detection (GC/FID) techniques, respectively. Recently, commercially available instruments based on spectroscopic techniques such as cavity ring-down spectroscopy (CRDS), off-axis integrated cavity output spectroscopy (OA-ICOS) and Fourier transform infrared (FTIR) spectroscopy have become more widely available and affordable. This resulted in a widespread use of these techniques at many measurement stations. This paper is focused on the comparison between a CRDS "travelling instrument" that has been used during performance audits within the Global Atmosphere Watch (GAW) programme of the World Meteorological Organization (WMO) with instruments incorporating other, more traditional techniques for measuring CO2 and CH4 (NDIR and GC/FID). We demonstrate that CRDS instruments and likely other spectroscopic techniques are suitable for WMO/GAW stations and allow a smooth continuation of historic CO2 and CH4 time series. Moreover, the analysis of the audit results indicates that the spectroscopic techniques have a number of advantages over the traditional methods which will lead to the improved accuracy of atmospheric CO2 and CH4 measurements.

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.

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.

Dual band metamaterial perfect absorber based on artificial dielectric "molecules".

PubMed

Liu, Xiaoming; Lan, Chuwen; Li, Bo; Zhao, Qian; Zhou, Ji

2016-07-13

Dual band metamaterial perfect absorbers with two absorption bands are highly desirable because of their potential application areas such as detectors, transceiver system, and spectroscopic imagers. However, most of these dual band metamaterial absorbers proposed were based on resonances of metal patterns. Here, we numerically and experimentally demonstrate a dual band metamaterial perfect absorber composed of artificial dielectric "molecules" with high symmetry. The artificial dielectric "molecule" consists of four "atoms" of two different sizes corresponding to two absorption bands with near unity absorptivity. Numerical and experimental absorptivity verify that the dual-band metamaterial absorber is polarization insensitive and can operate in wide-angle incidence.

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.

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.

Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

PubMed Central

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

2015-01-01

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

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.

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

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.

Pillar cuvettes: capillary-filled, microliter quartz cuvettes with microscale path lengths for optical spectroscopy.

PubMed

Holzner, Gregor; Kriel, Frederik Hermanus; Priest, Craig

2015-05-05

The goal of most analytical techniques is to reduce the lower limit of detection; however, it is sometimes necessary to do the opposite. High sample concentrations or samples with high molar absorptivity (e.g., dyes and metal complexes) often require multiple dilution steps or laborious sample preparation prior to spectroscopic analysis. Here, we demonstrate dilution-free, one-step UV-vis spectroscopic analysis of high concentrations of platinum(IV) hexachloride in a micropillar array, that is, "pillar cuvette". The cuvette is spontaneously filled by wicking of the liquid sample into the micropillar array. The pillar height (thus, the film thickness) defines the optical path length, which was reduced to between 10 and 20 μm in this study (3 orders of magnitude smaller than in a typical cuvette). Only one small droplet (∼2 μL) of sample is required, and the dispensed volume need not be precise or even known to the analyst for accurate spectroscopy measurements. For opaque pillars, we show that absorbance is linearly related to platinum concentration (the Beer-Lambert Law). For fully transparent or semitransparent pillars, the measured absorbance was successfully corrected for the fractional surface coverage of the pillars and the transmittance of the pillars and reference. Thus, both opaque and transparent pillars can be applied to absorbance spectroscopy of high absorptivity, microliter samples. It is also shown here that the pillar array has a useful secondary function as an integrated (in-cuvette) filter for particulates. For pillar cuvette measurements of platinum solutions spiked with 6 μm diameter polystyrene spheres, filtered and unfiltered samples gave identical spectra.

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).

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).

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

Physical Conditions in the Ultraviolet Absorbers of IRAS F22456-5125

NASA Astrophysics Data System (ADS)

Dunn, Jay P.; Crenshaw, D. Michael; Kraemer, S. B.; Trippe, M. L.

2010-04-01

We present the ultraviolet (UV) and X-ray spectra observed with the Far Ultraviolet Spectroscopic Explorer (FUSE) and the XMM-Newton satellite, respectively, of the low-z Seyfert 1 galaxy IRAS F22456 - 5125. This object shows absorption from five distinct, narrow kinematic components that span a significant range in velocity (~0 to -700 km s-1) and ionization (Lyman series, C III, N III, and O VI). We also show that three of the five kinematic components in these lines appear to be saturated in Lyβ λ1026 and that all five components show evidence of saturation in the O VI doublet lines λλ1032, 1038. Further, all five components show evidence for partial covering due to the absorption seen in the O VI doublet. This object is peculiar because it shows no evidence for corresponding X-ray absorption to the UV absorption in the X-ray spectrum, which violates the 1:1 correlation known for low-z active galactic nuclei (AGNs). We perform photoionization modeling of the UV absorption lines and predict that the O VII column density should be small, which would produce little to no absorption in agreement with the X-ray observation. We also examine the UV variability of the continuum flux for this object (an increase of a factor of 6). As the absorption components lack variability, we find a lower limit of ~20 kpc for the distance for the absorbers from the central AGN. Based on observations made with the NASA-CNES-CSA Far Ultraviolet Spectroscopic Explorer. FUSE is operated for NASA by the Johns Hopkins University under NASA contract NAS5-32985.

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.

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.

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.

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.

Infrared Microtransmission And Microreflectance Of Biological Systems

NASA Astrophysics Data System (ADS)

Hill, Steve L.; Krishnan, K.; Powell, Jay R.

1989-12-01

The infrared microsampling technique has been successfully applied to a variety of biological systems. A microtomed tissue section may be prepared to permit both visual and infrared discrimination. Infrared structural information may be obtained for a single cell, and computer-enhanced images of tissue specimens may be calculated from spectral map data sets. An analysis of a tissue section anomaly may gg suest eitherprotein compositional differences or a localized concentration of foreign matterp. Opaque biological materials such as teeth, gallstones, and kidney stones may be analyzed by microreflectance spectroscop. Absorption anomalies due to specular dispersion are corrected with the Kraymers-Kronig transformation. Corrected microreflectance spectra may contribute to compositional analysis and correlate diseased-related spectral differences to visual specimen anomalies.

Synthesis, Spectral and Photophysical Properties of Anthracene Substituted Phthalocyanines; A Study as Polyurethane Electrospun Nanofibers.

PubMed

Ku, Kyo-Sun; Kumar, Rangaraju Satish; Son, Young-A

2018-03-01

We have designed and synthesized novel symmetrical anthracene substituted zinc(II), copper(II), cobalt(II) and nickel(II) phthalocyanines (PC1, PC2, PC3 and PC4) in this work. For this synthesis, we started from base-catalysed aromatic displacement reaction of 4-nitrophthalonitrile with 9-hydroxyanthracene. The resulting four phthalocyanines (PCs) have been fully characterized by a series of spectroscopic methods including electronic absorption, elemental analysis, MALDI-TOF mass, and IR spectroscopy. The aggregation behavior of these PCs was investigated in different concentrations of chloroform solution. Further thermal stability also investigated by TG analysis. Finally we successfully made phthalocyanine (PC1) blended polyurethane electrospun (ES) nanofibers.

Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

NASA Astrophysics Data System (ADS)

Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

2012-11-01

Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.

Speciation of Soil Phosphorus Assessed by XANES Spectroscopy at Different Spatial Scales

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

Hesterberg, Dean; McNulty, Ian; Thieme, Juergen

Precise management of soil phosphorus (P) to meet competing demands of agriculture and environmental protection can benefit from more comprehensive characterization of P speciation in soils. Our objectives were to provide spatial context for spectroscopic analyses of soil P speciation in relation to molecular-scale species and landscape-scale management of P, and to compare soil P-species diversity from spectroscopic measurements at submicron and millimeter scales. The spatial range of ~26 orders of magnitude between atomic and field scales presents a challenge to upscaling and downscaling information from spectroscopic analyses of soils. Scanning fluorescence X-ray microscopy images of a 50-mm ´ 45-mmmore » area of an organic soil sample showed heterogeneous distributions of P, Al, and Si. Microscale X-ray absorption near edge structure (μ-XANES) spectra collected at the P K-edge from 12 spots on the soil sample exhibited diverse features that indicated variations in highly localized P speciation. Linear combination fitting analysis of the μ-XANES spectra included various proportions of three standards that appeared in fits for most spots and five standards that appeared in fits for one spot each. The fit to a bulk-soil spectrum was dominated by two of the common standards in the μ-XANES fits, and a fit to the sum of m-XANES spectra included four of the standards. Lastly, these results illustrate a gain in P species sensitivity from spatially resolved XANES analysis. Integrating spectroscopic analyses from multiple scales determines soil P species diversity and will ultimately help connect speciation to the chemical reactivity and mobility of P in soils.« less

Speciation of Soil Phosphorus Assessed by XANES Spectroscopy at Different Spatial Scales

DOE PAGES

Hesterberg, Dean; McNulty, Ian; Thieme, Juergen

2017-07-27

Precise management of soil phosphorus (P) to meet competing demands of agriculture and environmental protection can benefit from more comprehensive characterization of P speciation in soils. Our objectives were to provide spatial context for spectroscopic analyses of soil P speciation in relation to molecular-scale species and landscape-scale management of P, and to compare soil P-species diversity from spectroscopic measurements at submicron and millimeter scales. The spatial range of ~26 orders of magnitude between atomic and field scales presents a challenge to upscaling and downscaling information from spectroscopic analyses of soils. Scanning fluorescence X-ray microscopy images of a 50-mm ´ 45-mmmore » area of an organic soil sample showed heterogeneous distributions of P, Al, and Si. Microscale X-ray absorption near edge structure (μ-XANES) spectra collected at the P K-edge from 12 spots on the soil sample exhibited diverse features that indicated variations in highly localized P speciation. Linear combination fitting analysis of the μ-XANES spectra included various proportions of three standards that appeared in fits for most spots and five standards that appeared in fits for one spot each. The fit to a bulk-soil spectrum was dominated by two of the common standards in the μ-XANES fits, and a fit to the sum of m-XANES spectra included four of the standards. Lastly, these results illustrate a gain in P species sensitivity from spatially resolved XANES analysis. Integrating spectroscopic analyses from multiple scales determines soil P species diversity and will ultimately help connect speciation to the chemical reactivity and mobility of P in soils.« less

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.

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.

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.

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.

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 balance measuring thrust and integrated pressure measurements along the length of the nozzle. Assessment of its value as a combustor performance evaluation tool will be conducted.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

PubMed

Edwin, Bismi; Joe, I Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied 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 bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. 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. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the C-C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system. Copyright © 2013 Elsevier B.V. All rights reserved.

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).

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.

Laser spectrometer for CO2 clumped isotope analysis

NASA Astrophysics Data System (ADS)

Prokhorov, Ivan; Kluge, Tobias; Janssen, Christof

2017-04-01

Carbon dioxide clumped isotope thermometry has proven to be a reliable method for biogeochemical and atmospheric research. We present a new laser spectroscopic instrument for doubly-substituted isotopologues analysis. In contrast to a conventional isotope ratio mass spectrometry (IRMS), tunable laser direct absorption spectroscopy (TLDAS) has the advantage of isotopologue-specific determination free of isobaric interferences. Tunable infrared laser based spectrometer for clumped isotope analysis is being developed in collaboration between Heidelberg University, Germany, and LERMA-IPSL, CNRS, France. The instrument employs two continuous intraband cascade lasers (ICL) tuned at 4439 and 4329 nm. The spectral windows covered by the lasers contain absorption lines of the six most abundant CO2 isotopologues, including the two doubly substituted species 16O13C18O and 16O13C17O, and all singly substituted isotopologues with 13C, 18O and 17O. A Herriott-type multi-pass cell provides two different absorption pathlengths to compensate the abundance difference between singly- and doubly-substituted isotopologues. We have reached the sub-permill precision required for clumped isotope measurements within the integration time of several seconds. The test version of the instrument demonstrates a performance comparable to state of the art IRMS. We highlight the following features of the instrument that are strong advantages compared to conventional mass spectrometry: measurement cycle in the minute range, simplified sample preparation routine, table-top layout with a potential for in-situ applications.

MACS: The impact of environment on galaxy evolution at z>0.5

NASA Astrophysics Data System (ADS)

Ma, Cheng-Jiun

2010-08-01

In order to investigate galaxy evolution in environments of greatly varying density, we conduct an extensive spectroscopic survey of galaxies in eight X-ray luminous clusters at redshift higher than 0.5. Unlike most spectroscopic surveys of cluster galaxies, we sample the galaxy population beyond the virial radius of each cluster (out to ˜6 Mpc), thereby probing regions that differ by typically two orders of magnitude in galaxy density. Galaxies are classified by spectroscopic type into emission-line, absorption-line, post starburst (E+A), and starburst (e(a) and e(b)) galaxies, and the spatial distribution of each type is used as a diagnostic of the presence and efficiency of different physical mechanisms of galaxy evolution. Our analysis yields the perhaps strongest confirmation so far of the morphology-density relation for emission- and absorption-line galaxies. In addition, we find E+A galaxies to be exclusively located within the ram-pressure stripping radius of each cluster. Taking advantage of this largest sample of E+A galaxies in clusters compiled to date, the spatial profile of the distribution of E+A galaxies can be studied for the first time. We show that ram-pressure stripping is the dominant, and possibly only, physical mechanism to cause the post-starburst phase of cluster galaxies. In addition, two particular interesting clusters are studied individually. For MACS J0717.5+3745, a clear morphology-density correlation is observed for lenticular (S0) galaxies around this cluster, but becomes insignificant toward the center of cluster. We interpret this finding as evidence of the creation of S0s being triggered primarily in environments of low to intermediate density. In MACS J0025.4-1225, a cluster undergoing a major merger, all faint E+A galaxies are observed to lie near the peak of the X-ray surface brightness, strongly suggesting that starbursts are enhanced as well as terminated during cluster mergers. We conclude that ram-pressure stripping and/or tidal destruction are central to the evolution of galaxies clusters, and that wide-field spectroscopic surveys around clusters are essential to distinguish between competing physical effects driving galaxy evolution in different environments.

Sub-Thz Vibrational Spectroscopy for Analysis of Ovarian Cancer Cells

NASA Astrophysics Data System (ADS)

Ferrance, Jerome P.; Sizov, Igor; Jazaeri, Amir; Moyer, Aaron; Gelmont, Boris; Globus, Tatiana

2016-06-01

Sub-THz vibrational spectroscopy utilizes wavelengths in the submillimeter-wave range ( 1.5-30 wn), beyond those traditionally used for chemical and biomolecular analysis. This low energy radiation excites low-frequency internal molecular motions (vibrations) involving hydrogen bonds and other weak connections within these molecules. The ability of sub-THz spectroscopy to identify and quantify biological molecules is based on detection of signature resonance absorbance at specific frequencies between 0.05 and 1 THz, for each molecule. The long wavelengths of this radiation, mean that it can even pass through entire cells, detecting the combinations of proteins and nucleic acids that exist within the cell. This research introduces a novel sub-THz resonance spectroscopy instrument with spectral resolution sufficient to identify individual resonance absorption peaks, for the analysis of ovarian cancer cells. In vitro cell cultures of SK-OV-3 and ES-2 cells, two human ovarian cancer subtypes, were characterized and compared with a normal non-transformed human fallopian tube epithelial cell line (FT131). A dramatic difference was observed between the THz absorption spectra of the cancer and normal cell sample materials with much higher absorption intensity and a very strong absorption peak at a frequency of 13 wn dominating the cancer sample spectra. Comparison of experimental spectra with molecular dynamic simulated spectroscopic signatures suggests that the high intensity spectral peak could originate from overexpressed mi-RNA molecules specific for ovarian cancer. Ovarian cancer cells are utilized as a proof of concept, but the sub-THz spectroscopy method is very general and could also be applied to other types of cancer.

[Spectroscopic analysis of the interaction of ethanol and acid phosphatase from wheat germ].

PubMed

Xu, Dong-mei; Liu, Guang-shen; Wang, Li-ming; Liu, Wei-ping

2004-11-01

Conformational and activity changes of acid phosphatase from wheat germ in ethanol solutions of different concentrations were measured by fluorescence spectra and differential UV-absorption spectra. The effect of ethanol on kinetics of acid phosphatase was determined by using the double reciprocal plot. The results indicate the ethanol has a significant effect on the activity and conformation of acid phosphatase. The activity of acid phosphatase decreased linearly with increasing the concentration of ethanol. Differential UV-absorption spectra of the enzyme denatured in ethanol solutions showed two positive peaks at 213 and 234 nm, respectively. The peaks on the differential UV-absorption spectra suggested that the conformation of enzyme molecule changed from orderly structure to out-of-order crispation. The fluorescence emission peak intensity of the enzyme gradually strengthened with increasing ethanol concentration, which is in concordance with the conformational change of the microenvironments of tyrosine and tryptophan residues. The results indicate that the expression of the enzyme activity correlates with the stability and integrity of the enzyme conformation to a great degree. Ethanol is uncompetitive inhibitor of acid phosphatase.

Triplet excited state spectra and dynamics of carotenoids from the thermophilic purple photosynthetic bacterium Thermochromatium tepidum

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

Niedzwiedzki, Dariusz; Kobayashi, Masayuki; Blankenship, R. E.

Light-harvesting complex 2 from the anoxygenic phototrophic purple bacterium Thermochromatium tepidum was purified and studied by steady-state absorption, fluorescence and flash photolysis spectroscopy. Steady-state absorption and fluorescence measurements show that carotenoids play a negligible role as supportive energy donors and transfer excitation to bacteriochlorophyll-a with low energy transfer efficiency of ~30%. HPLC analysis determined that the dominant carotenoids in the complex are rhodopin and spirilloxanthin. Carotenoid excited triplet state formation upon direct (carotenoid) or indirect (bacteriochlorophyll-a Q{sub x} band) excitation shows that carotenoid triplets are mostly localized on spirilloxanthin. In addition, no triplet excitation transfer between carotenoids was observed. Suchmore » specific carotenoid composition and spectroscopic results strongly suggest that this organism optimized carotenoid composition in the light-harvesting complex 2 in order to maximize photoprotective capabilities of carotenoids but subsequently drastically suppressed their supporting role in light-harvesting process.« less

Comparison of experimental and calculated chiroptical spectra for chiral molecular structure determination.

PubMed

Polavarapu, Prasad L; Covington, Cody L

2014-09-01

For three different chiroptical spectroscopic methods, namely, vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and Raman optical activity (ROA), the measures of similarity of the experimental spectra to the corresponding spectra predicted using quantum chemical theories are summarized. In determining the absolute configuration and/or predominant conformations of chiral molecules, these similarity measures provide numerical estimates of agreement between experimental observations and theoretical predictions. Selected applications illustrating the similarity measures for absorption, circular dichroism, and corresponding dissymmetry factor (DF) spectra, in the case of VCD and ECD, and for Raman, ROA, and circular intensity differential (CID) spectra in the case of ROA, are presented. The analysis of similarity in DF or CID spectra is considered to be much more discerning and accurate than that in absorption (or Raman) and circular dichroism (or ROA) spectra, undertaken individually. © 2014 Wiley Periodicals, Inc.

Molybdenum oxide nanocolloids prepared by an external field-assisted laser ablation in water

NASA Astrophysics Data System (ADS)

Spadaro, Salvatore; Bonsignore, Martina; Fazio, Enza; Cimino, Francesco; Speciale, Antonio; Trombetta, Domenico; Barreca, Francesco; Saija, Antonina; Neri, Fortunato

2018-01-01

he synthesis of extremely stable molybdenum oxide nanocolloids by pulsed laser ablation was studied. This green technique ensures the formation of contaminant-free nanostructures and the absence of by-products. A focused picosecond pulsed laser beam was used to ablate a solid molybdenum target immersed in deionized water. Molybdenum oxide nearly spherical nanoparticles with dimensions within few nanometers (20-100 nm) are synthesized when the ablation processes were carried out, in water, at room temperature and 80°C. The application of an external electric field during the ablation process induces a nanostructures reorganization, as indicated by Scanning-Transmission Electron Microscopy images analysis. The ablation products were also characterized by some spectroscopic techniques: conventional UV-vis optical absorption, atomic absorption, dynamic light scattering, micro-Raman and X-ray photoelectron spectroscopies. Finally, NIH/3T3 mouse fibroblasts were used to evaluate cell viability by the sulforhodamine B assay

Automatic classification of fluorescence and optical diffusion spectroscopy data in neuro-oncology

NASA Astrophysics Data System (ADS)

Savelieva, T. A.; Loshchenov, V. B.; Goryajnov, S. A.; Potapov, A. A.

2018-04-01

The complexity of the biological tissue spectroscopic analysis due to the overlap of biological molecules' absorption spectra, multiple scattering effect, as well as measurement geometry in vivo has caused the relevance of this work. In the neurooncology the problem of tumor boundaries delineation is especially acute and requires the development of new methods of intraoperative diagnosis. Methods of optical spectroscopy allow detecting various diagnostically significant parameters non-invasively. 5-ALA induced protoporphyrin IX is frequently used as fluorescent tumor marker in neurooncology. At the same time analysis of the concentration and the oxygenation level of haemoglobin and significant changes of light scattering in tumor tissues have a high diagnostic value. This paper presents an original method for the simultaneous registration of backward diffuse reflectance and fluorescence spectra, which allows defining all the parameters listed above simultaneously. The clinical studies involving 47 patients with intracranial glial tumors of II-IV Grades were carried out in N.N. Burdenko National Medical Research Center of Neurosurgery. To register the spectral dependences the spectroscopic system LESA- 01-BIOSPEC was used with specially developed w-shaped diagnostic fiber optic probe. The original algorithm of combined spectroscopic signal processing was developed. We have created a software and hardware, which allowed (as compared with the methods currently used in neurosurgical practice) to increase the sensitivity of intraoperative demarcation of intracranial tumors from 78% to 96%, specificity of 60% to 82%. The result of analysis of different techniques of automatic classification shows that in our case the most appropriate is the k Nearest Neighbors algorithm with cubic metrics.

Lithographically fabricated silicon microreactor for operando QEXAFS studies in exhaust gas catalysis during simulation of a standard driving cycle

NASA Astrophysics Data System (ADS)

Doronkin, D. E.; Baier, S.; Sheppard, T.; Benzi, F.; Grunwaldt, J.-D.

2016-05-01

Selective catalytic reduction of NOx by ammonia over Cu-ZSM-5 was monitored by operando QEXAFS during simulation of the New European Driving Cycle. The required fast temperature transients were realized using a novel silicon microreactor, enabling simultaneous spectroscopic and kinetic analysis by X-ray absorption spectroscopy (XAS) and mass spectrometry (MS). Periods of high temperature were correlated to an increase in both N2 production and change of coordination of Cu sites. This operando approach using Si microreactors can be applied to other heterogeneous catalytic systems involving fast temperature transients.

Nanodiamonds + bacteriochlorin as an infrared photosensitizer for deep-lying tumor diagnostics and therapy

NASA Astrophysics Data System (ADS)

Sharova, A. S.; Maklygina, YU S.; Lisichkin, G. V.; Mingalev, P. G.; Loschenov, V. B.

2016-08-01

The spectroscopic properties of potentially perspective nanostructure: diamond nanoparticles with a surface layer of IR-photosensitizer, bacteriochlorin, were experimentally investigated in this study. Such specific structure of the object encourages enhancement of the drug tropism to the tumor, as well as increasing of photodynamic penetration depth. The size distribution spectra of diamond nanoparticles; diamond nanoparticles, artificially covered with bacteriochlorin molecules layer, in aqueous solution, were obtained during the study. Based on the absorption and fluorescence spectra analysis, the benefits of functional nanostructure as a drug for deep-lying tumor diagnostics and therapy were reviewed.

Effects of high energy radiation on the mechanical properties of epoxy-graphite fiber reinforced composites

NASA Technical Reports Server (NTRS)

Fornes, R. E.; Gilbert, R. D.; Memory, J. D.

1985-01-01

In an effort to elucidate the changes in molecular structural and mechanical properties of epoxy/graphite fiber composites upon exposure to ionizing radiation in a simulated space environment, spectroscopic and surface properties of tetraglycidyl-4,4'-diamino diphenyl methane (TGDDM) red with diamino diphenyl sulfone (DDS) and T-300 graphite fiber were investigated following exposure to ionizing radiation. Cobalt-60 gamma radiation and 1/2 MeV electrons were used as radiation sources. The system was studied using electron spin resonance (ESR) spectroscopy, infrared absorption spectroscopy, contact angle measurements, and electron spectroscopy for chemical analysis.

Detection of water vapor on Jupiter

NASA Technical Reports Server (NTRS)

Larson, H. P.; Fink, U.; Treffers, R.; Gautier, T. N., III

1975-01-01

High-altitude (12.4 km) spectroscopic observations of Jupiter at 5 microns from the NASA 91.5 cm airborne infrared telescope have revealed 14 absorptions assigned to the rotation-vibration spectrum of water vapor. Preliminary analysis indicates a mixing ratio about 1 millionth for the vapor phase of water. Estimates of temperature (greater than about 300 K) and pressure (less than 20 atm) suggest observation of water deep in Jupiter's hot spots responsible for its 5 micron flux. Model-atmosphere calculations based on radiative-transfer theory may change these initial estimates and provide a better physical picture of Jupiter's atmosphere below the visible cloud tops.

Broadband mid-infrared and THz chemical detection with quantum cascade laser multi-heterodyne spectrometers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Westberg, Jonas; Sterczewski, Lukasz A.; Patrick, Link; Wysocki, Gerard

2017-05-01

Majority of chemical species of interest in security and safety applications (e.g. explosives) have complex molecular structures that produce unresolved rotational-vibrational spectroscopic signatures in the mid-infrared. This requires spectroscopic techniques that can provide broadband coverage in the mid-IR region to target broadband absorbers and high resolution to address small molecules that exhibit well-resolved spectral lines. On the other hand, many broadband mid-IR absorbers exhibit well-resolved rotational components in the THz spectral region. Thus, development of spectroscopic sensing technologies that can address both spectral regions is of great importance. Here we demonstrate recent progress towards broadband high-resolution spectroscopic sensing applications with Fabry-Perot quantum cascade lasers (QCLs) and frequency combs using multi-heterodyne spectroscopy (MHS) techniques. In this paper, we will present spectroscopic sensing of large and small molecules in the mid-IR region using QCLs operating at 8.5µm. An example high-resolution, broadband MHS of ammonia (small molecule) and isobutane (broadband absorber) at atmospheric pressure in the 1165-1190 cm^-1 range will be discussed. We have developed a balanced MHS system for mitigation of the laser intensity fluctuations. Absorption spectroscopy as well as dispersion spectroscopy with minimum fractional absorption down to 10^-4/Hz1/2 and fast spectral acquisition capabilities down to 10 µs/spectrum range will be demonstrated. In order to mitigate the shortcomings of the limited chemical selectivity in the mid-IR, THz QCL based spectrometer is currently under development to provide spectral de-congestion and thus significantly improve chemical identification. Preliminary characterization of the performance of THZ QCL combs for the THz QCL-MHS will be presented.

Spectroscopic studies on samarium oxide (Sm2O3) doped tungsten tellurite glasses

NASA Astrophysics Data System (ADS)

Shekhawat, M. S.; Basha, S. K. Shahenoor; Rao, M. C.

2018-05-01

Samarium oxide (Sm2O3) doped tungsten tellurite glasses have been prepared by conventional rapid melt quenching method. The optical absorption spectrum of Samarium oxide doped tellurite glasses showed an absorption peak at 301 nm. FT-Raman studies suggested that Sm2O3 could modify the properties of glass and CIE chromaticity coordinates were calculated for the generation of white light from the luminescence spectra.

Spectroscopic detection of stratospheric hydrogen cyanide

NASA Technical Reports Server (NTRS)

Coffey, M. T.; Mankin, W. G.; Cicerone, R. J.

1981-01-01

A number of features have been identified as absorption lines of hydrogen cyanide in infrared spectra of stratospheric absorption obtained from a high-altitude aircraft. Column amounts of stratospheric hydrogen cyanide have been derived from spectra recorded on eight flights. The average vertical column amount above 12 kilometers is 7.1 + or - 0.8 x 10 to the 14th molecules per square centimeter, corresponding to an average mixing ratio of 170 parts per trillion by volume.

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.

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.

Q factor limitation at short wavelength (around 300 nm) in III-nitride-on-silicon photonic crystal cavities

NASA Astrophysics Data System (ADS)

Tabataba-Vakili, Farsane; Roland, Iannis; Tran, Thi-Mo; Checoury, Xavier; El Kurdi, Moustafa; Sauvage, Sébastien; Brimont, Christelle; Guillet, Thierry; Rennesson, Stéphanie; Duboz, Jean-Yves; Semond, Fabrice; Gayral, Bruno; Boucaud, Philippe

2017-09-01

III-nitride-on-silicon L3 photonic crystal cavities with resonances down to 315 nm and quality factors (Q) up to 1085 at 337 nm have been demonstrated. The reduction of the quality factor with decreasing wavelength is investigated. Besides the quantum well absorption below 340 nm, a noteworthy contribution is attributed to the residual absorption present in thin AlN layers grown on silicon, as measured by spectroscopic ellipsometry. This residual absorption ultimately limits the Q factor to around 2000 at 300 nm when no active layer is present.

Investigations on the photoreactions of phenothiazine and phenoxazine in presence of 9-cyanoanthracene by using steady state and time resolved spectroscopic techniques.

PubMed

Bardhan, Munmun; Mandal, Paulami; Tzeng, Wen-Bih; Ganguly, Tapan

2010-09-01

By using electrochemical, steady state and time resolved (fluorescence lifetime and transient absorption) spectroscopic techniques, detailed investigations were made to reveal the mechanisms of charge separation or forward electron transfer reactions within the electron donor phenothiazine (PTZH) or phenoxazine (PXZH) and well known electron acceptor 9-cyanoanthracene (CNA). The transient absorption spectra suggest that the charge separated species formed in the excited singlet state resulted from intermolecular photoinduced electron transfer reactions within the donor PTZH (or PXZH) and CNA acceptor relaxes to the corresponding triplet state. Though alternative mechanisms of via formations of contact neutral radical by H-transfer reaction have been proposed but the observed results obtained from the time resolved measurements indicate that the regeneration of ground state reactants is primarily responsible due to direct recombination of triplet contact ion-pair (CIP) or solvent-separated ion-pair (SSIP).

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.

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.

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

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.

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

Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

NASA Astrophysics Data System (ADS)

Struts, A. V.; Barmasov, A. V.; Brown, M. F.

2015-05-01

Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

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.

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.

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.

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.

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).

Multi-modular, tris(triphenylamine) zinc porphyrin-zinc phthalocyanine-fullerene conjugate as a broadband capturing, charge stabilizing, photosynthetic 'antenna-reaction center' mimic.

PubMed

Kc, Chandra B; Lim, Gary N; D'Souza, Francis

2015-04-21

A broadband capturing, charge stabilizing, photosynthetic antenna-reaction center model compound has been newly synthesized and characterized. The model compound is comprised of a zinc porphyrin covalently linked to three units of triphenylamine entities and a zinc phthalocyanine entity. The absorption and fluorescence spectra of zinc porphyrin complemented that of zinc phthalocyanine offering broadband coverage. Stepwise energy transfer from singlet excited triphenylamine to zinc porphyrin, and singlet excited zinc porphyrin to zinc phthalocyanine (kENT ∼ 10(11) s(-1)) was established from spectroscopic and time-resolved transient absorption techniques. Next, an electron acceptor, fullerene was introduced via metal-ligand axial coordination to both zinc porphyrin and zinc phthalocyanine centers, and they were characterized by spectroscopic and electrochemical techniques. An association constant of 4.9 × 10(4) M(-1) for phenylimidazole functionalized fullerene binding to zinc porphyrin, and 5.1 × 10(4) M(-1) for it binding to zinc phthalocyanine was obtained. An energy level diagram for the occurrence of different photochemical events within the multi-modular donor-acceptor conjugate was established from spectral and electrochemical data. Unlike the previous zinc porphyrin-zinc phthalocyanine-fullerene conjugates, the newly assembled donor-acceptor conjugate has been shown to undergo the much anticipated initial charge separation from singlet excited zinc porphyrin to the coordinated fullerene followed by a hole shift process to zinc phthalocyanine resulting in a long-lived charge separated state as revealed by femto- and nanosecond transient absorption spectroscopic techniques. The lifetime of the final charge separated state was about 100 ns.

Spectroscopic and Density Functional Theory Studies of the Blue–Copper Site in M121SeM and C112SeC Azurin: Cu–Se Versus Cu–S Bonding

PubMed Central

Sarangi, Ritimukta; Gorelsky, Serge I.; Basumallick, Lipika; Hwang, Hee Jung; Pratt, Russell C.; Stack, T. Daniel P.; Lu, Yi; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.

2009-01-01

S K-edge X-ray absorption, UV–vis absorption, magnetic circular dichroism (MCD), and resonance Raman spectroscopies are used to investigate the electronic structure differences among WT, M121SeM, and C112SeC Pseudomonas aeruginosa (P.a) azurin. A comparison of S K-edge XAS of WT and M121SeM azurin and a CuII–thioether model complex shows that the 38% S character in the ground state wave function of the blue–copper (BC) sites solely reflects the Cu–SCys bond. Resonance Raman (rR) data on WT and C112SeC azurin give direct evidence for the kinematic coupling between the Cu–SCys stretch and the cysteine deformation modes in WT azurin, which leads to multiple features in the rR spectrum of the BC site. The UV–vis absorption and MCD data on WT, M121SeM, and C112SeC give very similar C0/D0 ratios, indicating that the C-term MCD intensity mechanism involves Cu-centered spin–orbit coupling (SOC). The spectroscopic data combined with density functional theory (DFT) calculations indicate that SCys and SeCys have similar covalent interactions with Cu at their respective bond lengths of 2.1 and 2.3 Å. This reflects the similar electronegativites of S and Se in the thiolate/selenolate ligand fragment and explains the strong spectroscopic similarities between WT and C112SeC azurin. PMID:18314977

MICROWAVE RESONANCES IN DNA

EPA Science Inventory

This report describes spectroscopic studies of DNA which were undertaken to better understand a physical basis for microwave absorption by this molecule. hree types of studies are described. ) The low frequency scattered light spectrum of DNA was studied by two methods. irst, Ram...

Undergraduate Infrared Spectroscopy Experiments.

ERIC Educational Resources Information Center

MacCarthy, Patrick; Bowman, Susan J.

1982-01-01

Highlights procedures and results of an experiment using atomic absorption spectroscope to illustrate a fundamental chemical concept. The experiment demonstrates the dependence of the solubility product of lead sulfate on ionic strength in the presence of a slight excess of anion. (Author/JN)

Development and Formative Evaluation of Computer Simulated College Chemistry Experiments.

ERIC Educational Resources Information Center

Cavin, Claudia S.; Cavin, E. D.

1978-01-01

This article describes the design, preparation, and initial evaluation of a set of computer-simulated chemistry experiments. The experiments entailed the use of an atomic emission spectroscope and a single-beam visible absorption spectrophometer. (Author/IRT)

VUV spectroscopic study of the ? state of H2

NASA Astrophysics Data System (ADS)

Dickenson, G. D.; Ubachs, W.

2014-04-01

Spectral lines, probing rotational quantum states J‧ = 0, 1, 2 of the inner well vibrations (υ‧ ≤ 8) in the ? state of molecular hydrogen, were recorded in high resolution using a vacuum ultraviolet Fourier transform absorption spectrometer in the wavelength range 73-86 nm. Accurate line positions and predissociation widths are determined from a fit to the absorption spectra. Improved values for the line positions are obtained, while the predissociation widths agree well with previous investigations.

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.

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.

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.

Studies on influence of aluminium ions on the bioactivity of B2O3-SiO2-P2O5-Na2O-CaO glass system by means of spectroscopic studies

NASA Astrophysics Data System (ADS)

Mohini, G. Jagan; Krishnamacharyulu, N.; Sahaya Baskaran, G.; Rao, P. Venkateswara; Veeraiah, N.

2013-12-01

Bioactive multi component glasses of the composition of 27.4 B2O3-6.4 SiO2-2.5 P2O5-25.5 Na2O-(38.2 - x) CaO: x Al2O3 (x between 0 and 3.2) were synthesized, by melt quenching technique and their bioactivity was investigated as a function of Al2O3 concentration. Initially, optical absorption and infrared spectra were recorded and analyzed in order to have some pre-understanding over structural aspects of the glasses. For understanding the bioactivity, the samples were immersed in simulated body fluid (SBF) solution for prolonged times (∼30 days) and the weight loss measurements were carried out. The spectroscopic studies were repeated on the post immersed samples. From the comparison of the analysis of the spectroscopic data of both pre-immersed and post-immersed samples together with the information on variation of pH value of residual solution as a function of immersion time, it is concluded that the participation of aluminium ions in tetrahedral positions is hindrance for the formation of HA layer and for the bioactivity of the samples.

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.

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.

VCSEL based Faraday rotation spectroscopy at 762nm for battery powered trace molecular oxygen detection

NASA Astrophysics Data System (ADS)

So, Stephen; Wysocki, Gerard

2010-02-01

Faraday Rotation Spectroscopy (FRS) is a polarization based spectroscopic technique which can provide higher sensitivity concentration measurements of paramagnetic gases and free radicals than direct absorption spectroscopic techniques. We have developed sensor systems which require only 0.2W to perform TDLAS (tunable diode laser absorption spectroscopy), and can additionally be quickly duty cycled, enabling operation in wireless sensor networks of laser-based trace gas sensors We adapted our integrated TDLAS electronics to perform FRS in a compact and more sensitive system for quantification of molecular oxygen (O2) using a 762.3nm VCSEL in the A band. Using an AC magnetic field, we demonstrate detector noise dominated performance, achieving 2.1×10-6/Hz1/2 equivalent detectable fractional absorption and a minimum detection limit of 462 ppmv O2 in 1 second in a 15cm path. At longer paths and integration times, such a sensor will enable oxygen measurements at biotic respiration levels (<1ppmv) to measure CO2 - O2 exchange for mapping natural exchange of greenhouse gases. Potential improvement of detection limits by increasing various system performance parameters is described.

Indium-chlorine and gallium-chlorine tetrasubstituted phthalocyanines in a bulk system, Langmuir monolayers and Langmuir-Blodgett nanolayers--spectroscopic investigations.

PubMed

Bursa, B; Wróbel, D; Biadasz, A; Kędzierski, K; Lewandowska, K; Graja, A; Szybowicz, M; Durmuş, M

2014-07-15

The paper deals with spectroscopic characterization of metallic phthalocyanines (Pc's) (indium and gallium) complexed with chlorine and substituted with four benzyloxyphenoxy peripheral groups in bulk systems, 2D Langmuir monolayers and Langmuir-Blodgett nanolayers. An influence of the molecular structure of dyes (the presence of metal and of substitutes attached to the phthalocyanine macroring) on the in situ measurements of light absorption is reported. Molecular arrangement of the phthalocyanine molecular skeleton in the Langmuir monolayers on water substrate and in the Langmuir-Blodgett nanolayers is evaluated. A comparison of the light absorption spectra of the phthalocyanine monolayers with the spectra of the dyes in solution supports the existence of dye aggregates in the monolayer. It was shown that the type of dye aggregates (oblique and H types) depends markedly on the dye molecular structures. The NIR-IR, IR reflection-absorption and Raman spectra are also monitored for Langmuir-Blodgett nanolayers in non-polarized and polarized light. It was shown that the dye molecules in the Langmuir-Blodgett layers are oriented nearly vertically with respect to a gold substrate. Copyright © 2014 Elsevier B.V. All rights reserved.

Interdye Hole Transport Accelerates Recombination in Dye Sensitized Mesoporous Films.

PubMed

Moia, Davide; Szumska, Anna; Vaissier, Valérie; Planells, Miquel; Robertson, Neil; O'Regan, Brian C; Nelson, Jenny; Barnes, Piers R F

2016-10-12

Charge recombination between oxidized dyes attached to mesoporous TiO 2 and electrons in the TiO 2 was studied in inert electrolytes using transient absorption spectroscopy. Simultaneously, hole transport within the dye monolayers was monitored by transient absorption anisotropy. The rate of recombination decreased when hole transport was inhibited selectively, either by decreasing the dye surface coverage or by changing the electrolyte environment. From Monte Carlo simulations of electron and hole diffusion in a particle, modeled as a cubic structure, we identify the conditions under which hole lifetime depends on the hole diffusion coefficient for the case of normal (disorder free) diffusion. From simulations of transient absorption and transient absorption anisotropy, we find that the rate and the dispersive character of hole transport in the dye monolayer observed spectroscopically can be explained by incomplete coverage and disorder in the monolayer. We show that dispersive transport in the dye monolayer combined with inhomogeneity in the TiO 2 surface reactivity can contribute to the observed stretched electron-hole recombination dynamics and electron density dependence of hole lifetimes. Our experimental and computational analysis of lateral processes at interfaces can be applied to investigate and optimize charge transport and recombination in solar energy conversion devices using electrodes functionalized with molecular light absorbers and catalysts.

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

Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study

NASA Astrophysics Data System (ADS)

Altürk, Sümeyye; Boukabcha, Nourdine; Benhalima, Nadia; Tamer, Ömer; Chouaih, Abdelkader; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil

2017-05-01

The density functional theory calculations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one (CPCPP) are performed by using B3LYP and HSEh1PBE levels. These methods along with 6-311++G(d,p) basis set have been used to determine optimized molecular geometries, vibrational frequencies, electronic absorption wavelengths and bonding features of CPCPP. The solvent effect on the electronic absorption properties of CPCPP is examined at polar (ethanol and water) and nonpolar (toluene and n-hexane) solvents. In order to find the most stable conformers, conformational analysis is carried out by using B3LYP level. The computed small energy gaps between HOMO and LUMO energies show that the charge transfers occur within CPCPP. DFT calculations have been also performed to investigate the dipole moment (μ), mean polarizability (α), anisotropy of polarizability (Δα), first order static hyperpolarizability (β) for CPCPP. The obtained values show that CPCPP is an excellent candidate to nonlinear optical materials. NBO analysis has been used to investigate the bond strengths, molecular stability, hyperconjugative interactions and intramolecular charge transfer (ICT).

Terahertz spectroscopic investigation of human gastric normal and tumor tissues

NASA Astrophysics Data System (ADS)

Hou, Dibo; Li, Xian; Cai, Jinhui; Ma, Yehao; Kang, Xusheng; Huang, Pingjie; Zhang, Guangxin

2014-09-01

Human dehydrated normal and cancerous gastric tissues were measured using transmission time-domain terahertz spectroscopy. Based on the obtained terahertz absorption spectra, the contrasts between the two kinds of tissue were investigated and techniques for automatic identification of cancerous tissue were studied. Distinctive differences were demonstrated in both the shape and amplitude of the absorption spectra between normal and tumor tissue. Additionally, some spectral features in the range of 0.2~0.5 THz and 1~1.5 THz were revealed for all cancerous gastric tissues. To systematically achieve the identification of gastric cancer, principal component analysis combined with t-test was used to extract valuable information indicating the best distinction between the two types. Two clustering approaches, K-means and support vector machine (SVM), were then performed to classify the processed terahertz data into normal and cancerous groups. SVM presented a satisfactory result with less false classification cases. The results of this study implicate the potential of the terahertz technique to detect gastric cancer. The applied data analysis methodology provides a suggestion for automatic discrimination of terahertz spectra in other applications.

The comparative study of four Portuguese sixteenth-century illuminated Manueline Charters based on spectroscopy and chemometrics analysis

NASA Astrophysics Data System (ADS)

Miguel, Catarina; Barrocas-Dias, Cristina; Ferreira, Teresa; Candeias, António

2017-01-01

The comparative study based on spectroscopic analysis of the materials used to produce four sixteenth-century Manueline Charters (the Charters of Alcochete, Terena, Alandroal and Évora) was performed following a systematic analytical approach. SEM-EDS, μ-Raman and μ-FTIR analysis highlighted interesting features between them, namely the use of different pigments and colourants (such as different green and yellow pigments), the presence of pigments alterations and the use of a non-expected extemporaneous material (with the presence of titanium white in the Charter of Alcochete). Principal component analysis restricted to the C-H absorption region (3000-2840 cm-1) was applied to 36 infrared spectra of blue historical samples from the Charters of Alcochete, Terena, Alandroal and Évora, suggesting the use of a mixture of a triglyceride and polysaccharide as binder.

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

PubMed Central

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

2016-01-01

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

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Growth and spectroscopic, thermodynamic and nonlinear optical studies of L-threonine phthalate crystal

NASA Astrophysics Data System (ADS)

Theras, J. Elberin Mary; Kalaivani, D.; Jayaraman, D.; Joseph, V.

2015-10-01

L-threonine phthalate (LTP) single crystal has been grown using a solution growth technique at room temperature. Single crystal X-ray diffraction analysis reveals that LTP crystallizes in monoclinic crystal system with space group C2/c. The optical absorption studies show that the crystal is transparent in the entire visible region with a cut-off wavelength 309 nm. The optical band gap is found to be 4.05 eV. The functional groups of the synthesized compound have been identified by FTIR spectral analysis. The functional groups present in the material were also confirmed by FT-RAMAN spectroscopy. Surface morphology and the presence of various elements were studied by SEM-EDAX analysis. The thermal stability of LTP single crystal has been analyzed by TGA/DTA studies. The thermodynamic parameters such as activation energy, entropy, enthalpy and Gibbs free energy were determined for the grown material using TG data and Coats-Redfern relation. Since the grown crystal is centrosymmetric, Z-Scan studies were carried out for analyzing the third order nonlinear optical property. The nonlinear absorption coefficient, nonlinear refractive index and susceptibility have been measured using Z-Scan technique.

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.

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.

Built-in hyperspectral camera for smartphone in visible, near-infrared and middle-infrared lights region (second report): sensitivity improvement of Fourier-spectroscopic imaging to detect diffuse reflection lights from internal human tissues for healthcare sensors

NASA Astrophysics Data System (ADS)

Kawashima, Natsumi; Hosono, Satsuki; Ishimaru, Ichiro

2016-05-01

We proposed the snapshot-type Fourier spectroscopic imaging for smartphone that was mentioned in 1st. report in this conference. For spectroscopic components analysis, such as non-invasive blood glucose sensors, the diffuse reflection lights from internal human skins are very weak for conventional hyperspectral cameras, such as AOTF (Acousto-Optic Tunable Filter) type. Furthermore, it is well known that the spectral absorption of mid-infrared lights or Raman spectroscopy especially in long wavelength region is effective to distinguish specific biomedical components quantitatively, such as glucose concentration. But the main issue was that photon energies of middle infrared lights and light intensities of Raman scattering are extremely weak. For improving sensitivity of our spectroscopic imager, the wide-field-stop & beam-expansion method was proposed. Our line spectroscopic imager introduced a single slit for field stop on the conjugate objective plane. Obviously to increase detected light intensities, the wider slit width of the field stop makes light intensities higher, regardless of deterioration of spatial resolutions. Because our method is based on wavefront-division interferometry, it becomes problems that the wider width of single slit makes the diffraction angle narrower. This means that the narrower diameter of collimated objective beams deteriorates visibilities of interferograms. By installing the relative inclined phaseshifter onto optical Fourier transform plane of infinity corrected optical systems, the collimated half flux of objective beams derived from single-bright points on objective surface penetrate through the wedge prism and the cuboid glass respectively. These two beams interfere each other and form the infererogram as spatial fringe patterns. Thus, we installed concave-cylindrical lens between the wider slit and objective lens as a beam expander. We successfully obtained the spectroscopic characters of hemoglobin from reflected lights from human fingers.

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.

The Large Area KX Quasar Survey: Photometric Redshift Selection and the Complete Quasar Catalogue

NASA Astrophysics Data System (ADS)

Maddox, Natasha; Hewett, P. C.; Peroux, C.

2013-01-01

We have completed a large area, ˜600 square degree, spectroscopic survey for luminous quasars flux-limited in the K-band. The survey utilises the UKIRT Infrared Deep Sky Survey (UKIDSS) Large Area Survey (LAS) in regions of sky within the Sloan Digital Sky Survey (SDSS) footprint. We exploit the K-band excess (KX) of all quasars with respect to Galactic stars in combination with a custom-built photometric redshift/classification scheme to identify quasar candidates for spectroscopic follow-up observations. The survey is complete to K≤16.6, and includes >3200 known quasars from the SDSS, with more than 250 additional confirmed quasars from the KX-selection which eluded the SDSS quasar selection algorithm. The selection is >95% complete with respect to known SDSS quasars and >95% efficient, largely independent of redshift and magnitude. The KX-selected quasars will provide new constraints on the fraction of luminous quasars reddened by dust with E(B-V)≤0.5 mag. Several projects utilizing the KX quasars are ongoing, including a spectroscopic campaign searching for dusty quasar intervening absorption systems. The KX survey is a well-defined sample of quasars useful for investigating the properties of luminous quasars with intermediate levels of dust extinction either within their host galaxies or due to intervening absorption systems.

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.

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.

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.

Infrared Spectroscopy in Cancer Diagnosis and Chemotherapy Monitoring

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Bel'kov, M. V.; Skornyakov, I. V.; Butra, V. A.; Pekhnyo, V. I.; Kozachkova, A. N.; Tsarik, N. I.; Kutsenko, I. P.; Sharykina, N. I.

2014-07-01

We demonstrate that IR spectroscopic analysis can be used in diagnosis and chemotherapy monitoring for cancers of various organs at the molecular level. We used Fourier transform IR spectroscopy to study human breast and thyroid tumor tissues which were removed during surgery. The characteristic frequencies of C = O stretching vibrations in the IR spectra of tissues of pathological foci were compared with data from histological examination. In the IR spectra of healthy tissues or for benign tumors, the most intense absorption bands ν(C = O) are located in the interval 1675-1650 cm-1. When malignant neoplasms are present in the organs, the intensity of the bands in this range of the spectrum is reduced, while the intensities of the absorption bands in the 1710-1680 cm-1 interval increase. We also studied lung tissue for mice of the C57B1/6 line for healthy tissue and after implantation of B-16 melanoma tumor. The IR spectra of healthy mouse lung tissue and mouse lung tissue with B-16 melanoma metastases in the region of the C = O stretching vibrations display the same differences. We found that when lung malignancy was treated with the optimal dose of a synthesized drug based on palladium complexes of methylenediphosphonic acid, the spectroscopic signs of the presence of metastases in the lungs disappear, and the IR spectrum of the lung tissue after treatment practically coincides with the spectrum of healthy lung tissue.

A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x .

PubMed

Kubas, Adam; Noak, Johannes; Trunschke, Annette; Schlögl, Robert; Neese, Frank; Maganas, Dimitrios

2017-09-01

Absorption and multiwavelength resonance Raman spectroscopy are widely used to investigate the electronic structure of transition metal centers in coordination compounds and extended solid systems. In combination with computational methodologies that have predictive accuracy, they define powerful protocols to study the spectroscopic response of catalytic materials. In this work, we study the absorption and resonance Raman spectra of the M1 MoVO x catalyst. The spectra were calculated by time-dependent density functional theory (TD-DFT) in conjunction with the independent mode displaced harmonic oscillator model (IMDHO), which allows for detailed bandshape predictions. For this purpose cluster models with up to 9 Mo and V metallic centers are considered to represent the bulk structure of MoVO x . Capping hydrogens were used to achieve valence saturation at the edges of the cluster models. The construction of model structures was based on a thorough bonding analysis which involved conventional DFT and local coupled cluster (DLPNO-CCSD(T)) methods. Furthermore the relationship of cluster topology to the computed spectral features is discussed in detail. It is shown that due to the local nature of the involved electronic transitions, band assignment protocols developed for molecular systems can be applied to describe the calculated spectral features of the cluster models as well. The present study serves as a reference for future applications of combined experimental and computational protocols in the field of solid-state heterogeneous catalysis.

Absorption systems at z ˜ 2 as a probe of the circum galactic medium: a probabilistic approach

NASA Astrophysics Data System (ADS)

Mongardi, C.; Viel, M.; D'Odorico, V.; Kim, T.-S.; Barai, P.; Murante, G.; Monaco, P.

2018-05-01

We characterize the properties of the intergalactic medium (IGM) around a sample of galaxies extracted from state-of-the-art hydrodynamical simulations of structure formation in a cosmological volume of 25 Mpc comoving at z ˜ 2. The simulations are based on two different sub-resolution schemes for star formation and supernova feedback: the MUlti-Phase Particle Integrator (MUPPI) scheme and the Effective Model. We develop a quantitative and probabilistic analysis based on the apparent optical depth method of the properties of the absorbers as a function of impact parameter from their nearby galaxies: in such a way we probe different environments from circumgalactic medium (CGM) to low density filaments. Absorbers' properties are then compared with a spectroscopic observational data set obtained from high resolution quasar spectra. Our main focus is on the NCIV - NHI relation around simulated galaxies: the results obtained with MUPPI and the Effective model are remarkably similar, with small differences only confined to regions at impact parameters b = [1 - 3] × rvir. Using {C IV} as a tracer of the metallicity, we obtain evidence that the observed metal absorption systems have the highest probability to be confined in a region of 150-400 kpc around galaxies. Near-filament environments have instead metallicities too low to be probed by present-day telescopes, but could be probed by future spectroscopical studies. Finally we compute {C IV} covering fractions which are in agreement with observational data.

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 report pilot measurements of the water vapour self-continuum using a supercontinuum laser source coupled to an FTS. Such improvements, as well as additional measurements and analyses in other laboratories, would enable the inclusion of the water vapour continuum in future spectroscopic databases, and therefore allow for a more reliable forward modelling of the radiative properties of the atmosphere. It would also allow a more confident assessment of different theoretical descriptions of the underlying cause or causes of continuum absorption.

π-π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri-aza-acephenanthrylene.

PubMed

Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M

2018-05-01

The structural origin of absorption and fluorescence anisotropy of the single crystal of the π-conjugated heterocyclic system 5,6,10b-tri-aza-acephenan-thrylene, TAAP, is presented in this study. X-ray analysis shows that the crystal framework in the space group P [Formula: see text] is formed by centrosymmetric dimers of face-to-face mutually oriented TAAP molecules joined by π-π non-covalent interactions. The conformation of the TAAP molecule is stabilized by intramolecular C-H⋯N( sp 2 ), N( sp 2 )H⋯π(CN), and C-H⋯O( sp 2 ) hydrogen bonds. The presence of weak π-π interactions is confirmed by quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analysis. The analysis of the optical spectra of TAAP in solution and in the solid state does not allow the specification of the aggregation type. DFT calculations for the dimer in the gas phase indicate that the lowest singlet excitation is forbidden by symmetry, suggesting H-type aggregation, even though the overall absorption spectrum is bathochromically shifted as for the J-type. The experimental determination of the permanent dipole moment of a TAAP molecule in 1,4-dioxane solution indicates the presence of the monomer form. The calculated absorption and emission spectra of the crystal in a simple approximation are consistent with the experimentally determined orientation of the absorption and emission transition dipole moments in TAAP single crystals. The electrostatic interaction between monomers with a permanent dipole moment ( ca 4 D each) could result in the unusual spectroscopic JH-aggregate behaviour of the TAAP dimer.

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

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.

Search for volatiles on icy satellites. I. Europa

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

Brown, R.H.; Cruikshank, D.P.; Tokunaga, A.T.

1988-05-01

NASA IRTF reflectance spectra of unprecedented precision, obtained for the leading and trailing sides of Europa, are presently noted to no longer show the apparent absorptions seen in 1980 and 1985. It is presently suggested that if the weak absorptions seen in the 1980 and 1985 data are real, they may indicate the transient spectroscopic presence of a molecular component on Europa's trailing side that differs from the water ice known to be the dominant constituent of the surface. 33 references.

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.

Mineralogical Mapping of Quadrangle Av-2 (belicia) and Av-3 (caparronia) on 4 Vesta.

NASA Astrophysics Data System (ADS)

Stephan, K.; Frigeri, A.; Barucci, M. A.; Sunshine, J.; Jaumann, R.; Palomba, E.; Blewett, D. T.; Yingst, A.; Marchi, S.; De Sanctis, C. M.; Matz, K.-D.; Roatsch, Th.; Preusker, F.; Le Corre, L.; Reddy, V.; Russell, C. T.; Raymond, C. A.

2012-04-01

Since the arrival of the Dawn spacecraft at 4 Vesta on July 16, 2011 the Visible and InfraRed Imaging Spectrometer (VIR) has acquired hyperspectral images of Vesta's surface, which enable to characterize Vesta's mineralogical composition in the wavelength range from 0.25 to 5.1µm. As part of the analysis of Vesta's surface composition the science team is preparing a series of 15 quadrangle maps showing the results derived from the spectroscopic analysis of the VIR and FC color data. We present preliminary results of the spectroscopic analysis achieved for the quadrangles Av-2 (Belicia) and Av-3 (Caparronia), which show Vesta's surface between 21°N - 66° N°, 0° - 90°E and 90° - 180° E, respectively. These results are based on the analysis of the combination of the visible albedo, spectral parameters including the position, depth of the pyroxene absorptions, as well as color ratio composites using the VIR channels centering at 749nm/438nm (Red), 749nm/917nm (Green) and 438nm/749nm (Blue). Vesta's rotation axis, however, is tilted ~29° with respect to its orbital plane. Since Dawn arrived during northern winter, portions of Vesta north of ~45° N are dominated by extended shadows or have not yet been imaged due to permanent night. Thus, limited FC color or VIR hyperspectral data have been available for the quadrangles Av-2 and Av-3. The illuminated parts are dominated by a heavily-cratered northern terrain with ancient troughs and grooves and named after the prominent relatively large impact craters Belicia (~37°N/48°E) and Caparronia (~36°N/167°E). Numerous impact craters of different size, morphology, and state of surface degradation are apparent. Most spectral variations are strongly affected by the extreme illumination conditions, making the analysis of albedo variations and spectral signatures rather difficult. Their interpretation thus remains. Nevertheless, VIR spectra show clear evidence of Vesta's surface composition similar to those of HED (howardite, eucrite and diogenite) meteorites. The prominent pyroxene absorptions near 0.9 and 1.9µm show different band depths and band centers, which are associated with the presence and abundance of the mafic minerals as well as grain size. Within the quadrangles Av-2 and Av3, band centers appear to shift slightly to shorter wavelength from W to E following the trend of the equatorial region. A similar trend can be observed with respect to the depth of the pyroxene absorptions with the absorption deepening eastward. Locally, bright material associated with strong pyroxene absorptions is observed on crater walls of a few relatively large impact craters with pronounced topography. Either these impact craters are relatively young or fresh material became exposed due mass wasting processes. The effects of photometry for under these illumination conditions are being assessed. The authors gratefully acknowledge the support of the Dawn Instrument, Operations, and Science Teams. This work is supported by NASA through the Dawn project and the German Space Agency (DLR).

How a Photon is Created or Absorbed.

ERIC Educational Resources Information Center

Henderson, Giles

1979-01-01

Presents methods of illustrating the dynamics of spectroscopic transitions which reveal the quantum mechanical origin of oscillating transition moments and the characteristic resonance between the system and the radiation necessary for phase coherence during the creation or absorption of a photon. (Author/HM)

Photoacoustic resonance spectroscopy for biological tissue characterization

NASA Astrophysics Data System (ADS)

Gao, Fei; Feng, Xiaohua; Zheng, Yuanjin; Ohl, Claus-Dieter

2014-06-01

By "listening to photons," photoacoustics allows the probing of chromosomes in depth beyond the optical diffusion limit. Here we report the photoacoustic resonance effect induced by multiburst modulated laser illumination, which is theoretically modeled as a damped mass-string oscillator and a resistor-inductor-capacitor (RLC) circuit. Through sweeping the frequency of multiburst modulated laser, the photoacoustic resonance effect is observed experimentally on phantoms and porcine tissues. Experimental results demonstrate different spectra for each phantom and tissue sample to show significant potential for spectroscopic analysis, fusing optical absorption and mechanical vibration properties. Unique RLC circuit parameters are extracted to quantitatively characterize phantom and biological tissues.

Surface emitting ring quantum cascade lasers for chemical sensing

NASA Astrophysics Data System (ADS)

Szedlak, Rolf; Hayden, Jakob; Martín-Mateos, Pedro; Holzbauer, Martin; Harrer, Andreas; Schwarz, Benedikt; Hinkov, Borislav; MacFarland, Donald; Zederbauer, Tobias; Detz, Hermann; Andrews, Aaron Maxwell; Schrenk, Werner; Acedo, Pablo; Lendl, Bernhard; Strasser, Gottfried

2018-01-01

We review recent advances in chemical sensing applications based on surface emitting ring quantum cascade lasers (QCLs). Such lasers can be implemented in monolithically integrated on-chip laser/detector devices forming compact gas sensors, which are based on direct absorption spectroscopy according to the Beer-Lambert law. Furthermore, we present experimental results on radio frequency modulation up to 150 MHz of surface emitting ring QCLs. This technique provides detailed insight into the modulation characteristics of such lasers. The gained knowledge facilitates the utilization of ring QCLs in combination with spectroscopic techniques, such as heterodyne phase-sensitive dispersion spectroscopy for gas detection and analysis.

Spectroscopic characterization of (57)Fe-enriched cytochrome c.

PubMed

Leu, Bogdan M; Ching, Tom H; Tran, Cuong; Sage, J Timothy

2012-04-01

Investigation of the heme iron dynamics in cytochrome c with Mössbauer spectroscopy and especially nuclear resonance vibrational spectroscopy requires the replacement of the natural abundant heme iron with the (57)Fe isotope. For demetallization, we use a safer and milder ferrous sulfate-hydrochloric acid method in addition to the harsher commonly used hydrofluoric acid-based procedure. The structural integrity of the (57)Fe-reconstituted protein in both oxidation states is confirmed from absorption spectra and a detailed analysis of the rich resonance Raman spectra. These results reinforce the application of metal-substituted heme c proteins as reliable models for the native proteins. Published by Elsevier Inc.

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.

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.

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 analyzing the same spectral lines we have attempted to verify or rule out possible line-mixing mechanisms. Due to the complexity and richness of the spectrum of this highly symmetric molecule, as well as the small magnitude of the effects, a detailed first-principle calculation of the mixing is a difficult problem. Before such a program is undertaken it is important to glean as much information as possible concerning the possible mechanisms by a systematic analysis of the existing data.

Phosphorescent inner filter effect-based sensing of xanthine oxidase and its inhibitors with Mn-doped ZnS quantum dots.

PubMed

Tang, Dandan; Zhang, Jinyi; Zhou, Rongxin; Xie, Ya-Ni; Hou, Xiandeng; Xu, Kailai; Wu, Peng

2018-05-10

Overexpression and crystallization of uric acid have been recognized as the course of hyperuricemia and gout, which is produced via xanthine oxidase (XOD)-catalyzed oxidation of xanthine. Therefore, the medicinal therapy of hyperuricemia and gout is majorly based on the inhibition of the XOD enzymatic pathway. The spectroscopic nature of xanthine and uric acid, namely both absorption (near the ultraviolet region) and emission (non-fluorescent) characteristics, hinders optical assay development for XOD analysis. Therefore, the state-of-the-art analysis of XOD and the screening of XOD inhibitors are majorly based on chromatography. Here, we found the near ultraviolet absorption of uric acid overlapped well with the absorption of a large bandgap semiconductor quantum dots, ZnS. On the other hand, the intrinsic weak fluorescence of ZnS QDs can be substantially improved via transition metal ion doping. Therefore, herein, we developed an inner filter effect-based assay for XOD analysis and inhibitor screening with Mn-doped ZnS QDs. The phosphorescence of Mn-doped ZnS QDs could be quenched by uric acid generated from xanthine catabolism by XOD, leading to the phosphorescence turn-off detection of XOD with a limit of detection (3σ) of 0.02 U L-1. Furthermore, the existence of XOD inhibitors could inhibit the XOD enzymatic reaction, resulting in weakened phosphorescence quenching. Therefore, the proposed assay could also be explored for the facile screening analysis of XOD inhibitors, which is important for the potential medicinal therapy of hyperuricemia and gout.

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.

Spectacle and SpecViz: New Spectral Analysis and Visualization Tools

NASA Astrophysics Data System (ADS)

Earl, Nicholas; Peeples, Molly; JDADF Developers

2018-01-01

A new era of spectroscopic exploration of our universe is being ushered in with advances in instrumentation and next-generation space telescopes. The advent of new spectroscopic instruments has highlighted a pressing need for tools scientists can use to analyze and explore these new data. We have developed Spectacle, a software package for analyzing both synthetic spectra from hydrodynamic simulations as well as real COS data with an aim of characterizing the behavior of the circumgalactic medium. It allows easy reduction of spectral data and analytic line generation capabilities. Currently, the package is focused on automatic determination of absorption regions and line identification with custom line list support, simultaneous line fitting using Voigt profiles via least-squares or MCMC methods, and multi-component modeling of blended features. Non-parametric measurements, such as equivalent widths, delta v90, and full-width half-max are available. Spectacle also provides the ability to compose compound models used to generate synthetic spectra allowing the user to define various LSF kernels, uncertainties, and to specify sampling.We also present updates to the visualization tool SpecViz, developed in conjunction with the JWST data analysis tools development team, to aid in the exploration of spectral data. SpecViz is an open source, Python-based spectral 1-D interactive visualization and analysis application built around high-performance interactive plotting. It supports handling general and instrument-specific data and includes advanced tool-sets for filtering and detrending one-dimensional data, along with the ability to isolate absorption regions using slicing and manipulate spectral features via spectral arithmetic. Multi-component modeling is also possible using a flexible model fitting tool-set that supports custom models to be used with various fitting routines. It also features robust user extensions such as custom data loaders and support for user-created plugins that add new functionality.This work was supported in part by HST AR #13919, HST GO #14268, and HST AR #14560.

The 5-10 keV AGN luminosity function at 0.01 < z < 4.0

NASA Astrophysics Data System (ADS)

Fotopoulou, S.; Buchner, J.; Georgantopoulos, I.; Hasinger, G.; Salvato, M.; Georgakakis, A.; Cappelluti, N.; Ranalli, P.; Hsu, L. T.; Brusa, M.; Comastri, A.; Miyaji, T.; Nandra, K.; Aird, J.; Paltani, S.

2016-03-01

The active galactic nuclei (AGN) X-ray luminosity function traces actively accreting supermassive black holes and is essential for the study of the properties of the AGN population, black hole evolution, and galaxy-black hole coevolution. Up to now, the AGN luminosity function has been estimated several times in soft (0.5-2 keV) and hard X-rays (2-10 keV). AGN selection in these energy ranges often suffers from identification and redshift incompleteness and, at the same time, photoelectric absorption can obscure a significant amount of the X-ray radiation. We estimate the evolution of the luminosity function in the 5-10 keV band, where we effectively avoid the absorbed part of the spectrum, rendering absorption corrections unnecessary up to NH ~ 1023 cm-2. Our dataset is a compilation of six wide, and deep fields: MAXI, HBSS, XMM-COSMOS, Lockman Hole, XMM-CDFS, AEGIS-XD, Chandra-COSMOS, and Chandra-CDFS. This extensive sample of ~1110 AGN (0.01 < z < 4.0, 41 < log Lx < 46) is 98% redshift complete with 68% spectroscopic redshifts. For sources lacking a spectroscopic redshift estimation we use the probability distribution function of photometric redshift estimation specifically tuned for AGN, and a flat probability distribution function for sources with no redshift information. We use Bayesian analysis to select the best parametric model from simple pure luminosity and pure density evolution to more complicated luminosity and density evolution and luminosity-dependent density evolution (LDDE). We estimate the model parameters that describe best our dataset separately for each survey and for the combined sample. We show that, according to Bayesian model selection, the preferred model for our dataset is the LDDE. Our estimation of the AGN luminosity function does not require any assumption on the AGN absorption and is in good agreement with previous works in the 2-10 keV energy band based on X-ray hardness ratios to model the absorption in AGN up to redshift three. Our sample does not show evidence of a rapid decline of the AGN luminosity function up to redshift four.

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

NASA Astrophysics Data System (ADS)

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

2004-07-01

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

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.

Nonlinear Color–Metallicity Relations of Globular Clusters. VII. Nonlinear Absorption-line Index versus Metallicity Relations and Bimodal Index Distributions of NGC 5128 Globular Clusters

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

Kim, Sooyoung; Yoon, Suk-Jin, E-mail: sjyoon0691@yonsei.ac.kr

Spectroscopy on the globular cluster (GC) system of NGC 5128 revealed bimodality in absorption-line index distributions of its old GCs. GC division is a widely observed and studied phenomenon whose interpretation has depicted host galaxy formation and evolution such that it harbors two distinct metallicity groups. Such a conventional view of GC bimodality has mainly been based on photometry. The recent GC photometric data, however, presented an alternative perspective in which the nonlinear metallicity-to-color transformation is responsible for color bimodality of GC systems. Here we apply the same line of analysis to the spectral indices and examine the absorption-line indexmore » versus metallicity relations for the NGC 5128 GC system. NGC 5128 GCs display nonlinearity in the metallicity-index planes, most prominently for the Balmer lines and by a non-negligible degree for the metallicity-sensitive magnesium line. We demonstrate that the observed spectroscopic division of NGC 5128 GCs can be caused by the nonlinear nature of the metallicity-to-index conversions and thus one does not need to resort to two separate GC subgroups. Our analysis incorporating this nonlinearity provides a new perspective on the structure of NGC 5128's GC system, and a further piece to the global picture of the formation of GC systems and their host galaxies.« less

Spectroscopic and thermal properties of short wavelength metal (II) complexes containing α-isoxazolylazo-β-diketones as co-ligands

NASA Astrophysics Data System (ADS)

Huang, Fuxin; Wu, Yiqun; Gu, Donghong; Gan, Fuxi

2005-10-01

Two new azo dyes of α-isoxazolylazo-β-diketones and their Ni(II) and Cu(II) complexes with blue-violet light wavelength were synthesized using a coupling component, different diazo components and metal (II) ions (Ni 2+ and Cu 2+). Based on the elemental analysis, MS spectra and FT-IR spectral analyses, azo dyes were unequivocally shown to exist as hydrazoketo and azoenol forms which were respectively obtained from the solution forms and from the solid forms. The action of sodium methoxide (NaOMe) on azo dyes in solutions converts hydrazoketo form into azoenol form, so azo dyes are coordinated with metal (II) ions as co-ligands in the azoenol forms. The solubility of all the compounds in common organic solvents such as 2,2,3,3-tetrafluoro-1-propanol (TFP) or chloroform (CHCl 3) and absorption properties of spin-coating thin films were measured. The difference of absorption maxima from the complexes to their ligands was discussed. In addition, the TG analysis of the complexes was also determined, and their thermal stability was evaluated. It is found that these new metal (II) complexes had potential application for high-density digital versatile disc-recordable (HD-DVD-R) system due to their good solubility in organic solvents, reasonable and controllable absorption spectra in blue-violet light region and high thermal stability.

UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures.

PubMed

Almandoz, M C; Sancho, M I; Duchowicz, P R; Blanco, S E

2014-08-14

The solvatochromic behavior of trimethoprim (TMP) was analyzed using UV-Vis spectroscopy and DFT methods in neat and binary aqueous solvent mixtures. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima were evaluated by means of the linear solvation energy relationship concept of Kamlet and Taft. This analysis indicated that both interactions play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra of TMP and TMP:(solvent)n complexes in ACN and H2O using TD-DFT methods were in agreement with the experimental ones. Binary aqueous mixtures containing as co-solvents DMSO, ACN and EtOH were studied. Preferential solvation was detected as a nonideal behavior of the wavenumber curve respective to the analytical mole fraction of co-solvent in all binary systems. TMP molecules were preferentially solvated by the organic solvent over the whole composition range. Index of preferential solvation, as well as the influence of solvent parameters were calculated as a function of solvent composition. Copyright © 2014 Elsevier B.V. All rights reserved.

Studies of structure of calcium-iron phosphate glasses by infrared, Raman and UV-Vis spectroscopies

NASA Astrophysics Data System (ADS)

Li, H. J.; Liang, X. F.; Yu, H. J.; Yang, D. Q.; Yang, S. Y.

2016-06-01

Glasses in the ternary CaO-Fe2O3-P2O5 system were prepared and studied by means of density, differential scanning calorimetry, infrared, Raman and UV-Vis spectroscopies. The results showed that density and molar volume in the glass system decreased with increasing substitution of CaO for Fe2O3. The variation of glass transition temperature and thermal stability was strictly related to the nature of bonding in the vitreous network. Spectroscopic analysis showed that substitution of CaO for Fe2O3 induced an evolution of structural units from pyrophosphate to metaphosphate species indicating the polymerization of phosphate chains and the decrease of non-bridging oxygen concentrations. With increasing substitution of CaO for Fe2O3 The P-O-Ca linkage and (P-O- Ca2+ -O-P) chains participated in the glass network by replacing P-O-Fe bonds. The absorption band of the P-O-Ca stretching mode in the glasses with high CaO content (≥32 mol%) was assigned at around 1084 cm-1. The absorption edge would fall in the region between 332 and 420 nm which are the absorption bands of Fe3+ ions.

Redox chemistry of a binary transition metal oxide (AB 2 O 4 ): a study of the Cu 2+ /Cu 0 and Fe 3+ /Fe 0 interconversions observed upon lithiation in a CuFe 2 O 4 battery using X-ray absorption spectroscopy

DOE PAGES

Cama, Christina A.; Pelliccione, Christopher J.; Brady, Alexander B.; ...

2016-06-06

Copper ferrite, CuFe 2 O 4, is a promising candidate for application as a high energy electrode material in lithium based batteries. Mechanistic insight on the electrochemical reduction and oxidation processes was gained through the first X-ray absorption spectroscopic study of lithiation and delithiation of CuFe 2 O 4. A phase pure tetragonal CuFe 2 O 4 material was prepared and characterized using laboratory and synchrotron X-ray diffraction, Raman spectroscopy, and transmission electron microscopy. We used ex situ X-ray absorption spectroscopy (XAS) measurements to study the battery redox processes at the Fe and Cu K-edges, using X-ray absorption near-edge structuremore » (XANES), extended X-ray absorption fine structure (EXAFS), and transmission X-ray microscopy (TXM) spectroscopies. EXAFS analysis showed upon discharge, an initial conversion of 50% of the copper(II) to copper metal positioned outside of the spinel structure, followed by a migration of tetrahedral iron(III) cations to octahedral positions previously occupied by copper(II). Then, upon charging to 3.5 V, the copper metal remained in the metallic state, while iron metal oxidation to iron(III) was achieved. Our results provide new mechanistic insight regarding the evolution of the local coordination environments at the iron and copper centers upon discharging and charging.« less

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.

Redox chemistry of a binary transition metal oxide (AB2O4): a study of the Cu(2+)/Cu(0) and Fe(3+)/Fe(0) interconversions observed upon lithiation in a CuFe2O4 battery using X-ray absorption spectroscopy.

PubMed

Cama, Christina A; Pelliccione, Christopher J; Brady, Alexander B; Li, Jing; Stach, Eric A; Wang, Jiajun; Wang, Jun; Takeuchi, Esther S; Takeuchi, Kenneth J; Marschilok, Amy C

2016-06-22

Copper ferrite, CuFe2O4, is a promising candidate for application as a high energy electrode material in lithium based batteries. Mechanistic insight on the electrochemical reduction and oxidation processes was gained through the first X-ray absorption spectroscopic study of lithiation and delithiation of CuFe2O4. A phase pure tetragonal CuFe2O4 material was prepared and characterized using laboratory and synchrotron X-ray diffraction, Raman spectroscopy, and transmission electron microscopy. Ex situ X-ray absorption spectroscopy (XAS) measurements were used to study the battery redox processes at the Fe and Cu K-edges, using X-ray absorption near-edge structure (XANES), extended X-ray absorption fine structure (EXAFS), and transmission X-ray microscopy (TXM) spectroscopies. EXAFS analysis showed upon discharge, an initial conversion of 50% of the copper(ii) to copper metal positioned outside of the spinel structure, followed by a migration of tetrahedral iron(iii) cations to octahedral positions previously occupied by copper(ii). Upon charging to 3.5 V, the copper metal remained in the metallic state, while iron metal oxidation to iron(iii) was achieved. The results provide new mechanistic insight regarding the evolution of the local coordination environments at the iron and copper centers upon discharging and charging.

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.

Spectroscopic properties of Sm3+ and V4+ ions in Na2O-SiO2-ZrO2 glasses

NASA Astrophysics Data System (ADS)

Neeraja, K.; Rao, T. G. V. M.; Kumar, A. Rupesh; Uma Lakshmi, V.; Veeraiah, N.; Rami Reddy, M.

2013-12-01

Na2O-SiO2-ZrO2 glasses of Sm3+ ions with and without V2O5 are characterized by spectroscopic and optical properties. The XRD and EDS spectra of the glass samples reveal an amorphous nature with different compositions within the glass matrix. The Infrared and Raman spectral studies are carried out and the existence of conventional structural units are analyzed in the glass network. The ESR spectra of the glass samples have indicating that a considerable proportion of vanadium ion exists in V4+ state. The optical absorption spectra of these glasses are recorded at room temperature, from the measured intensities of various absorption bands the Judd-Ofelt parameters Ω2, Ω4 and Ω6 are calculated. The photo-luminescence spectra recorded with excited wavelength 400 nm, five emission bands are observed; in this the energy transfer probability takes place between Sm3+ and V4+ ions.

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.

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

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.

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.

Determination of doping effects on Si and GaAs bulk samples properties by photothermal investigations

NASA Astrophysics Data System (ADS)

Abroug, Sameh; Saadallah, Faycel; Yacoubi, Noureddine

2007-11-01

The knowledge of doping effects on optical and thermal properties of semiconductors is crucial for the development of opto-electronic compounds. The purpose of this work is to investigate these effects by mirage effect technique and spectroscopic ellipsometry SE. The near gap optical spectra are obtained from photothermal signal for differently doped Si and GaAs bulk samples. However, the above bandgap absorption is determined from SE. These spectra show that absorption in the near IR increases with dopant density and also the bandgap shifts toward low energies. This behavior is due to free carrier absorption which could be obtained by subtracting phonon-assisted absorption from the measured spectrum. This carrier absorption is related to the dopant density through a semi-empirical model. We have also used the photothermal signal phase to measure the influence of doping on thermal diffusivity.

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.

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.

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.

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.

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.

PROBING FOR EVIDENCE OF PLUMES ON EUROPA WITH HST /STIS

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

Sparks, W. B.; Bergeron, E.; Cracraft, M.

2016-10-01

Roth et al. (2014a) reported evidence for plumes of water venting from a southern high latitude region on Europa: spectroscopic detection of off-limb line emission from the dissociation products of water. Here, we present Hubble Space Telescope direct images of Europa in the far-ultraviolet (FUV) as it transited the smooth face of Jupiter to measure absorption from gas or aerosols beyond the Europa limb. Out of 10 observations, we found 3 in which plume activity could be implicated. Two observations showed statistically significant features at latitudes similar to Roth et al., and the third at a more equatorial location. Wemore » consider potential systematic effects that might influence the statistical analysis and create artifacts, and are unable to find any that can definitively explain the features, although there are reasons to be cautious. If the apparent absorption features are real, the magnitude of implied outgassing is similar to that of the Roth et al. feature; however, the apparent activity appears more frequently in our data.« less

Spectroscopic, and thermal studies of some new binuclear transition metal(II) complexes with hydrazone ligands containing acetoacetanilide and isoxazole.

PubMed

Chen, Zhimin; Wu, Yiqun; Gu, Donghong; Gan, Fuxi

2007-11-01

A new chelating ligand, 2-(2-(5-tert-butylisoxazol-3-yl)hydrazono)-N-(2,4-dimethylphenyl)-3-oxobutanamide (HL), and its four binuclear transition metal complexes, M(2)(L)(2) (micro-OCH(3))(2) [M=Ni(II), Co(II), Cu(II), Zn(II)], were synthesized using the procedure of diazotization, coupling and metallization. Their structures were postulated based on elemental analysis, (1)H NMR, MALDI-MS, FT-IR spectra and UV-vis electronic absorption spectra. Smooth films of these complexes on K9 glass substrates were prepared using the spin-coating method and their absorption properties were evaluated. The thermal properties of the metal(II) complexes were investigated by thermogravimetry (TG) and differential scanning calorimetry (DSC). Different thermodynamic and kinetic parameters namely activation energy (E*), enthalpy of activation (DeltaH*), entropy of activation (DeltaS*) and free energy change of activation (DeltaG*) are calculated using Coats-Redfern (CR) equation.

Fluorescence of acridinic dyes in anionic surfactant solution

NASA Astrophysics Data System (ADS)

Pereira, Robson Valentim; Gehlen, Marcelo Henrique

2005-10-01

The interaction of the cationic dyes acridine, 9-aminoacridine (9AA), and proflavine, with sodium dodecyl sulfate (SDS) was studied by electronic absorption, steady-state and time-resolved fluorescence spectroscopies. The dyes interact with SDS in the pre-micellar region leading in two cases to dimerization in dye-surfactant aggregates, but with distinct molecular arrangements. For proflavine, the observed red shift of the electronic absorption band indicates the presence of J-aggregate, which are nonfluorescent. In the case of 9AA, the aggregates were characterized as nonspecific (neither J- nor H-type is spectroscopically observed). The time-resolved emission spectra gives evidences of the presence of weakly bound dimers by the recovery of three defined decay times by global analysis: dye monomer ( τ1 = 16.4 ns), dimer ( τ2 = 7.1 ns), and a faster component ( τ3 = 2.1 ns) ascribed to intracluster energy migration between monomer and dimer. Acridine has a weak interaction with SDS forming only an ion pair without further self-aggregation of the dye.

Fluorescence of acridinic dyes in anionic surfactant solution.

PubMed

Pereira, Robson Valentim; Gehlen, Marcelo Henrique

2005-10-01

The interaction of the cationic dyes acridine, 9-aminoacridine (9AA), and proflavine, with sodium dodecyl sulfate (SDS) was studied by electronic absorption, steady-state and time-resolved fluorescence spectroscopies. The dyes interact with SDS in the pre-micellar region leading in two cases to dimerization in dye-surfactant aggregates, but with distinct molecular arrangements. For proflavine, the observed red shift of the electronic absorption band indicates the presence of J-aggregate, which are nonfluorescent. In the case of 9AA, the aggregates were characterized as nonspecific (neither J- nor H-type is spectroscopically observed). The time-resolved emission spectra gives evidences of the presence of weakly bound dimers by the recovery of three defined decay times by global analysis: dye monomer (tau1 = 16.4 ns), dimer (tau2 = 7.1 ns), and a faster component (tau3 = 2.1 ns) ascribed to intracluster energy migration between monomer and dimer. Acridine has a weak interaction with SDS forming only an ion pair without further self-aggregation of the dye.

XAS Investigations of PEM Fuel Cells

NASA Astrophysics Data System (ADS)

Roth, Christina; Ramaker, David E.

Polymer-electrolyte membrane (PEM) fuel cells are still far from an area-wide market launch due in part to long-term stability, reliability and cost issues. A more detailed knowledge of the underlying reaction mechanisms is expected to further their application, as it would allow for the design of tailor-made catalysts. However, this will only be possible by complementing traditional in situ studies on single-crystals in electrochemical cells with more sophisticated metal/electrolyte interfacial studies by novel spectroscopic methodologies, which can provide complementary insights into the behaviour of commercial catalysts under real fuel cell operating conditions. This review will focus on the advances of Xray absorption spectroscopy (XAS) in applied fuel cell research utilizing several examples. XAS enables both the nanoparticle morphology and the adsorbate coverage and binding site to be investigated with just one technique. The latter is possible when complementing the conventional extended X-ray absorption fine structure (EXAFS) analysis with the more novel Δμ XANES approach.

Synthesis and characterization of CdS/PVA nanocomposite films

NASA Astrophysics Data System (ADS)

Wang, Hongmei; Fang, Pengfei; Chen, Zhe; Wang, Shaojie

2007-08-01

A series CdS/PVA nanocomposite films with different amount of Cd salt have been prepared by means of the in situ synthesis method via the reaction of Cd 2+-dispersed poly vinyl-alcohol (PVA) with H 2S. The as-prepared films were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), ultraviolet-visible (UV-vis) absorption, photoluminescence (PL) spectra, Fourier transform infrared spectroscope (FTIR) and thermogravimetric analysis (TGA). The XRD results indicated the formation of CdS nanoparticles with hexagonal phase in the PVA matrix. The primary FTIR spectra of CdS/PVA nanocomposite in different processing stages have been discussed. The vibrational absorption peak of Cd sbnd S bond at 405 cm -1 was observed, which further testified the generation of CdS nanoparticles. The TGA results showed incorporation of CdS nanoparticles significantly altered the thermal properties of PVA matrix. The photoluminescence and UV-vis spectroscopy revealed that the CdS/PVA films showed quantum confinement effect.

Spatial localization of excitons and charge carriers in hybrid perovskite thin films

DOE PAGES

Simpson, Mary Jane; Doughty, Benjamin; Yang, Bin; ...

2015-07-21

The fundamental photophysics underlying the remarkably high power conversion efficiency of organic-inorganic hybrid perovskite-based solar cells has been increasingly studied using complementary spectroscopic techniques. The spatially heterogeneous polycrystalline morphology of the photoactive layers owing to the presence of distinct crystalline grains has been generally neglected in optical measurements and therefore the reported results are typically averaged over hundreds or even thousands of such grains. Here, we apply femtosecond transient absorption microscopy to spatially and temporally probe ultrafast electronic excited-state dynamics in pristine methylammonium lead tri-iodide (CH 3NH 3PbI 3) thin films and composite structures. We found that the electronic excited-statemore » relaxation kinetics are extremely sensitive to the sample location probed, which was manifested by position-dependent decay timescales and transient signals. As a result, analysis of transient absorption kinetics acquired at distinct spatial positions enabled us to identify contributions of excitons and free charge carriers.« less

Class identity assignment for amphetamines using neural networks and GC-FTIR data

NASA Astrophysics Data System (ADS)

Gosav, S.; Praisler, M.; Van Bocxlaer, J.; De Leenheer, A. P.; Massart, D. L.

2006-08-01

An exploratory analysis was performed in order to evaluate the feasibility of building of neural network (NN) systems automating the identification of amphetamines necessary in the investigation of drugs of abuse for epidemiological, clinical and forensic purposes. A first neural network system was built to distinguish between amphetamines and nonamphetamines. A second, more refined system, aimed to the recognition of amphetamines according to their toxicological activity (stimulant amphetamines, hallucinogenic amphetamines, nonamphetamines). Both systems proved that discrimination between amphetamines and nonamphetamines, as well as between stimulants, hallucinogens and nonamphetamines is possible (83.44% and 85.71% correct classification rate, respectively). The spectroscopic interpretation of the 40 most important input variables (GC-FTIR absorption intensities) shows that the modeling power of an input variable seems to be correlated with the stability and not with the intensity of the spectral interaction. Thus, discarding variables only because they correspond to spectral windows with weak absorptions does not seem be not advisable.

Site-selective nitrogen isotopic ratio measurement of nitrous oxide using a TE-cooled CW-RT-QCL based spectrometer.

PubMed

Li, Jingsong; Zhang, Lizhu; Yu, Benli

2014-12-10

The feasibility of laser spectroscopic isotopic composition measurements of atmospheric N2O was demonstrated, although making them useful will require further improvements. The system relies on a thermoelectrically (TE) cooled continuous-wave (CW) room temperature (RT) quantum cascade laser source emitting wavelength of around 4.6μm, where strong fundamental absorption bands occur for the considered specie and its isotopomers. The analysis technique is based on wavelength modulation spectroscopy with second-harmonic detection and the combination of long-path absorption cell. Primary laboratory tests have been performed to estimate the achievable detection limits and the signal reproducibility levels in view of possible measurements of (15)N/(14)N and (18)O/(16)O isotope ratios. The experiment results showed that the site-selective (15)N/(14)N ratio can be measured with a precision of 3‰ with 90s averaging time using natural-abundance N2O sample of 12.7ppm. Copyright © 2014 Elsevier B.V. All rights reserved.

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

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.

Instant detection and identification of concealed explosive-related compounds: Induced Stokes Raman versus infrared.

PubMed

Elbasuney, Sherif; El-Sherif, Ashraf F

2017-01-01

The instant detection of explosives and explosive-related compounds has become an urgent priority in recent years for homeland security and counter-terrorism applications. Modern techniques should offer enhancement in selectivity, sensitivity, and standoff distances. Miniaturisation, portability, and field-ruggedisation are crucial requirements. This study reports on instant and standoff identification of concealed explosive-related compounds using customized Raman technique. Stokes Raman spectra of common explosive-related compounds were generated and spectrally resolved to create characteristic finger print spectra. The scattered Raman emissions over the band 400:2000cm -1 were compared to infrared absorption using FTIR. It has been demonstrated that the two vibrational spectroscopic techniques were opposite and completing each other. Molecular vibrations with strong absorption in infrared (those involve strong change in dipole moments) induced weak signals in Raman and vice versa. The tailored Raman offered instant detection, high sensitivity, and standoff detection capabilities. Raman demonstrated characteristic fingerprint spectra with stable baseline and sharp intense peaks. Complete correlations of absorption/scattered signals to certain molecular vibrations were conducted to generate an entire spectroscopic profile of explosive-related compounds. This manuscript shades the light on Raman as one of the prevailing technologies for instantaneous detection of explosive-related compounds. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

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.

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.

Characterization and spectroscopic studies of multi-component calcium zinc bismuth phosphate glass ceramics doped with iron ions

NASA Astrophysics Data System (ADS)

Kumar, A. Suneel; Narendrudu, T.; Suresh, S.; Ram, G. Chinna; Rao, M. V. Sambasiva; Tirupataiah, Ch.; Rao, D. Krishna

2018-04-01

Glass ceramics with the composition 10CaF2-20ZnO-(15-x)Bi2O3-55P2O5:x Fe2O3(0≤x≤2.5) were synthesized by melt-quenching technique and heat treatment. These glass ceramics were characterized by XRD and SEM. Spectroscopic studies such as optical absorption, EPR were also carried out on these glass ceramics. From the absorption spectra the observed bands around 438 and 660nm are the octahedral transitions of Fe3+ (d5) ions and another band at about 536 nm is the tetrahedral transition of Fe3+ (d5) ions. The absorption spectrum also consist of a band around 991 nm and is attributed to the octahedral transition of Fe2+ ions. The EPR spectra of the prepared glass ceramics have exhibited two resonance signals one at g1=4.32 and another signal at g2=2.008. The observed decrease in band gap energy up to 2 mol% Fe2O3 doped glass ceramics is an evidence for the change of environment around iron ions and ligands from more covalent to less covalent (ionic) and induces higher concentration of NBOs which causes the depolymerization of the glass ceramic network.

Optical frequency comb Fourier transform spectroscopy with sub-nominal resolution and precision beyond the Voigt profile

NASA Astrophysics Data System (ADS)

Rutkowski, Lucile; Masłowski, Piotr; Johansson, Alexandra C.; Khodabakhsh, Amir; Foltynowicz, Aleksandra

2018-01-01

Broadband precision spectroscopy is indispensable for providing high fidelity molecular parameters for spectroscopic databases. We have recently shown that mechanical Fourier transform spectrometers based on optical frequency combs can measure broadband high-resolution molecular spectra undistorted by the instrumental line shape (ILS) and with a highly precise frequency scale provided by the comb. The accurate measurement of the power of the comb modes interacting with the molecular sample was achieved by acquiring single-burst interferograms with nominal resolution matched to the comb mode spacing. Here we describe in detail the experimental and numerical steps needed to achieve sub-nominal resolution and retrieve ILS-free molecular spectra, i.e. with ILS-induced distortion below the noise level. We investigate the accuracy of the transition line centers retrieved by fitting to the absorption lines measured using this method. We verify the performance by measuring an ILS-free cavity-enhanced low-pressure spectrum of the 3ν1 + ν3 band of CO2 around 1575 nm with line widths narrower than the nominal resolution. We observe and quantify collisional narrowing of absorption line shape, for the first time with a comb-based spectroscopic technique. Thus retrieval of line shape parameters with accuracy not limited by the Voigt profile is now possible for entire absorption bands acquired simultaneously.

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.

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.

Nitrogen dioxide sensing using a novel gas correlation detector

NASA Astrophysics Data System (ADS)

Kebabian, Paul L.; Annen, Kurt D.; Berkoff, Timothy A.; Freedman, Andrew

2000-05-01

A nitrogen dioxide point sensor, based on a novel nondispersive gas filter spectroscopic scheme, is described. The detection scheme relies on the fact that the absorption spectrum of nitrogen dioxide in the 400-550 nm region consists of a complicated line structure superimposed on an average broadband absorption. A compensating filter is used to remove the effect of the broadband absorption, making the sensor insensitive both to small particles in the optical path and to potentially interfering gases with broadband absorption features in the relevant wavelength region. Measurements are obtained using a remote optical absorption cell that is linked via multimode fibre optics to the source and detection optics. The incorporation of blue light emitting diodes which spectrally match the nitrogen dioxide absorption allows the employment of electronic (instead of mechanical) switching between optical paths. A sensitivity of better than 1.0 ppm m column density (1 s integration time) has been observed; improvements in electronics and thermal stabilization should increase this sensitivity.

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

The Rest-frame Ultraviolet Spectra of UV-selected Active Galactic Nuclei at z ~ 2-3

NASA Astrophysics Data System (ADS)

Hainline, Kevin N.; Shapley, Alice E.; Greene, Jenny E.; Steidel, Charles C.

2011-05-01

We present new results for a sample of 33 narrow-lined UV-selected active galactic nuclei (AGNs), identified in the course of a spectroscopic survey for star-forming galaxies at z ~ 2-3. The rest-frame UV composite spectrum for our AGN sample shows several emission lines characteristic of AGNs, as well as interstellar absorption features detected in star-forming Lyman break galaxies (LBGs). We report a detection of N IV] λ1486, which has been observed in high-redshift radio galaxies, as well as in rare optically selected quasars. The UV continuum slope of the composite spectrum is significantly redder than that of a sample of non-AGN UV-selected star-forming galaxies. Blueshifted Si IV absorption provides evidence for outflowing highly ionized gas in these objects at speeds of ~103 km s-1, quantitatively different from what is seen in the outflows of non-AGN LBGs. Grouping the individual AGNs by parameters such as the Lyα equivalent width, redshift, and UV continuum magnitude allows for an analysis of the major spectroscopic trends within the sample. Stronger Lyα emission is coupled with weaker low-ionization absorption, which is similar to what is seen in the non-AGN LBGs, and highlights the role that cool interstellar gas plays in the escape of Lyα photons. However, the AGN composite does not show the same trends between Lyα strength and extinction seen in the non-AGN LBGs. These results represent the first such comparison at high redshift between star-forming galaxies and similar galaxies that host AGN activity. Based, in part, on data obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and NASA, and was made possible by the generous financial support of the W. M. Keck Foundation.

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 involving the use of hydantoins.

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 similar reported glasses.

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.

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.

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.

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.

Recovering the systemic redshift of galaxies from their Lyman alpha line profile

NASA Astrophysics Data System (ADS)

Verhamme, A.; Garel, T.; Ventou, E.; Contini, T.; Bouché, N.; Herenz, EC; Richard, J.; Bacon, R.; Schmidt, KB; Maseda, M.; Marino, RA; Brinchmann, J.; Cantalupo, S.; Caruana, J.; Clément, B.; Diener, C.; Drake, AB; Hashimoto, T.; Inami, H.; Kerutt, J.; Kollatschny, W.; Leclercq, F.; Patrício, V.; Schaye, J.; Wisotzki, L.; Zabl, J.

2018-07-01

The Lyman alpha (Ly α) line of Hydrogen is a prominent feature in the spectra of star-forming galaxies, usually redshifted by a few hundreds of km s-1 compared to the systemic redshift. This large offset hampers follow-up surveys, galaxy pair statistics, and correlations with quasar absorption lines when only Ly α is available. We propose diagnostics that can be used to recover the systemic redshift directly from the properties of the Ly α line profile. We use spectroscopic observations of Ly α emitters for which a precise measurement of the systemic redshift is available. Our sample contains 13 sources detected between z ≈ 3 and z ≈ 6 as part of various multi-unit spectroscopic explorer guaranteed time observations. We also include a compilation of spectroscopic Ly α data from the literature spanning a wide redshift range (z ≈ 0-8). First, restricting our analysis to double-peaked Ly α spectra, we find a tight correlation between the velocity offset of the red peak with respect to the systemic redshift, V_peak^red, and the separation of the peaks. Secondly, we find a correlation between V_peak^red and the full width at half-maximum of the Ly α line. Fitting formulas to estimate systemic redshifts of galaxies with an accuracy of ≤100 km s-1, when only the Ly α emission line is available, are given for the two methods.

Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT study

NASA Astrophysics Data System (ADS)

Liu, Xiang-Yang; Xie, Xiao-Ying; Fang, Wei-Hai; Cui, Ganglong

2018-04-01

Herein we have developed and implemented a TD-DFT-based surface-hopping dynamics simulation method with a recently proposed numerical algorithm capable of efficiently computing nonadiabatic couplings, a semiclassical spectrum simulation method, and an excited-state character analysis method based on one-electron transition density matrix. With the use of these developed methods, we have studied the spectroscopic properties, excited-state characters, and photoinduced relaxation dynamics of three silicon nanoclusters capped with different chromophores (Cl@SiQD, Car@SiQD, Azo@SiQD). Spectroscopically, the main absorption peak is visibly red-shifted from Cl@SiQD via Car@SiQD to Azo@SiQD. In contrast to Cl@SiQD and Car@SiQD, there are two peaks observed in Azo@SiQD. Mechanistically, the excited-state relaxation to the lowest S1 excited singlet state is ultrafast in Cl@SiQD, which is less than 190 fs and without involving excited-state trapping. In comparison, there are clear excited-state trappings in Car@SiQD and Azo@SiQD. In the former, the S2 state is trapped more than 300 fs; in the latter, the S3 excited-state trapping is more than 615 fs. These results demonstrate that the interfacial interaction has significant influences on the spectroscopic properties and excited-state relaxation dynamics. The knowledge gained in this work could be helpful for the design of silicon nanoclusters with better photoluminescence performance.

Eta Car: The Good, the Bad and the Ugly of Nebular and Stellar Confusion

NASA Technical Reports Server (NTRS)

Gull, T.R.; Sonneborn, G.; Jensen, A.G.; Nielsen, K.E.; Vieira Kover, G.; Hillier, D.J.

2008-01-01

Observations in the far-UV provide a unique opportunity to investigate the very massive star Eta Car and its hot binary companion, Eta Car B. Eta Car was observed with FUSE over a large portion of the 5.54 year spectroscopic period before and after the 2003.5 minimum. The observed spectrum is defined by strong stellar wind signatures, primarily from Eta Car A, complicated by the strong absorptions of the ejecta surrounding Eta Car plus interstellar absorption. The Homunculus and Little Homunculus are massive bipolar ejecta historically associable with LBV outbursts in the 1840s and the 1890s and are linked to absorptions at -513 and -146 km/s, respectively. The FUSE spectra are confused by the extended nebulosity and thermal drifting of the FUSE co-pointed instruments. Interpretation is further complicated by two B-stars sufficiently close to h Car to be included most of the time in the large FUSE aperture. Followup observations partially succeeded in obtaining spectra of at least one of these B-stars through the smaller apertures, allowing potential separation of the B-star contributions and h Car. A complete analysis of all available spectra is currently underway. Our ultimate goals are to directly detect the hot secondary star if possible with FUSE and to identify the absorption contributions to the overall spectrum especially of the stellar members and the massive ejecta.

Spectroscopic Evidence of the Improvement of Reactive Iron Mineral Content in Red Soil by Long-Term Application of Swine Manure

PubMed Central

Huang, Chichao; Liu, Sha; Li, Ruizhi; Sun, Fusheng; Zhou, Ying; Yu, Guanghui

2016-01-01

Mineral elements in soil solutions are thought to be the precursor of the formation of reactive minerals, which play an important role in global carbon (C) cycling. However, information regarding the regulation of mineral elements release in soil is scarce. Here, we examined the long-term (i.e., 23 yrs) effects of fertilisation practices on Fe minerals in a red soil in Southern China. The results from chemical analysis and Fourier-transform infrared spectroscopy showed that long-term swine manure (M) treatment released greater amounts of minerals into soil solutions than chemical fertilisers (NPK) treatment, and Fe played a dominant role in the preservation of dissolved organic C. Furthermore, Fe K-edge X-ray absorption near-edge fine structure spectroscopy demonstrated that reactive Fe minerals were mainly composed of less crystalline ferrihydrite in the M-treated soil and more crystalline goethite in the NPK-treated soil. In conclusion, this study reported spectroscopic evidence of the improvement of reactive Femineral content in the M-treated soil colloids when compared to NPK-treated soil colloids. PMID:26752419

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.

Mid-infrared photoacoustic spectroscopy for atmospheric NO2 measurements

NASA Astrophysics Data System (ADS)

Lassen, Mikael; Lamard, Laurent; Balslev-Harder, David; Peremans, Andre; Petersen, Jan C.

2018-02-01

A photoacoustic (PA) sensor for spectroscopic measurements of NO2-N2 at ambient pressure and temperature is demonstrated. The PA sensor is pumped resonantly by a nanosecond pulsed single-mode mid-infrared (MIR) optical parametric oscillator (OPO). Spectroscopic measurements of NO2-N2 in the 3.25 μm to 3.55 μm wavelength region with a resolution bandwidth of 5 cm-1 and with a single shot detection limit of 1.6 ppmV (μmol/mol) is demonstrated. The measurements were conducted with a constant flow rate of 300 ml/min, thus demonstrating the suitability of the gas sensor for real time trace gas measurements. The acquired spectra is compared with data from the Hitran database and good agreement is found. An Allan deviation analysis shows that the detection limit at optimum integration time for the PAS sensor is 14 ppbV (nmol/mol) at 170 seconds of integration time, corresponding to a normalized noise equivalent absorption (NNEA) coefficient of 3.3×10-7 W cm-1 Hz-1/2.

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.

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

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

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

Phosphatase mediated bioprecipitation of lead as pyromorphite by Achromobacter xylosoxidans.

PubMed

Sharma, Jaya; Shamim, Kashif; Dubey, Santosh Kumar

2018-07-01

Achromobacter xylosoxidans strain SJ11, tolerating up to 4.0 mM lead nitrate, in a defined minimal medium was isolated from the waste of a battery manufacturing industry, Goa, India. Interestingly, it formed white precipitate on exposure to lead nitrate which was also evident from scanning electron micrograph (SEM). Energy dispersive X-ray spectroscopic analysis revealed the presence of lead (48.5% by weight) along with phosphorus and chlorine in the precipitate. Transmission electron microscopy (TEM) of bacterial cells clearly refuted the possibility of intracellular lead uptake confirming extracellular precipitation as a predominant mechanism of lead resistance in this bacterium. The extracellular precipitate was further identified as pyromorphite [Pb 5 (PO 4 ) 3 Cl] by X-ray diffraction analysis. This was also corroborated by fourier transformed infrared spectroscopy (FTIR) indicating a significant involvement of phosphate groups. Atomic absorption spectroscopic analysis clearly demonstrated that 465.8 mg g -1 lead was precipitated by the bacterial cells. There was remarkable increase of 160% in phosphatase activity suggesting it's important role in lead precipitation. This was further substantiated by significant up-regulation of phosphatase, CheZ using LC-MS/MS. Therefore phosphatase mediated extracellular precipitation of lead as pyromorphite by A. xylosoxidans strain SJ11 clearly demonstrated it's potential in bioremediation of lead contaminated environmental sites. Copyright © 2018 Elsevier Ltd. All rights reserved.

A versatile in situ spectroscopic cell for fluorescence/transmission EXAFS and X-ray diffraction of heterogeneous catalysts in gas and liquid phase.

PubMed

Hannemann, Stefan; Casapu, Maria; Grunwaldt, Jan Dierk; Haider, Peter; Trüssel, Philippe; Baiker, Alfons; Welter, Edmund

2007-07-01

A new spectroscopic cell suitable for the analysis of heterogeneous catalysts by fluorescence EXAFS (extended X-ray absorption fine structure), transmission EXAFS and X-ray diffraction during in situ treatments and during catalysis is described. Both gas-phase and liquid-phase reactions can be investigated combined with on-line product analysis performed either by mass spectrometry or infrared spectroscopy. The set-up allows measurements from liquid-nitrogen temperature to 973 K. The catalysts are loaded preferentially as powders, but also as self-supporting wafers. The reaction cell was tested in various case studies demonstrating its flexibility and its wide applicability from model studies at liquid-nitrogen temperature to operando studies under realistic reaction conditions. Examples include structural studies during (i) the reduction of alumina-supported noble metal particles prepared by flame-spray pyrolysis and analysis of alloying in bimetallic noble metal particles (0.1%Pt-0.1%Pd/Al(2)O(3), 0.1%Pt-0.1%Ru/Al(2)O(3), 0.1%Pt-0.1%Rh/Al(2)O(3), 0.1%Au-0.1%Pd/Al(2)O(3)), (ii) reactivation of aged 0.8%Pt-16%BaO-CeO(2) NO(x) storage-reduction catalysts including the NO(x) storage/reduction cycle, and (iii) alcohol oxidation over gold catalysts (0.6%Au-20%CuO-CeO(2)).

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.

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.

Isomerization Intermediates In Solution Phase Photochemistry Of Stilbenes

NASA Astrophysics Data System (ADS)

Doany, F. E.; Hochstrasser, R. M.; Greene, B. I.

1985-04-01

Picosecond and subpicosecond spectroscopic studies have revealed evidence for an isomerization intermediate between cis and trans in the photoinduced isomerism of both stilbene and biindanyledene ("stiff" stilbene). In stiff stilbene, a transient absorption at 351 nm displays time evolution and viscosity dependence consistent with absorption by a twisted intermediate ("phantom" state) with a lOps lifetime. An analagous bottleneck state with a life-time of 4ps is also consistent with the ground state recovery dynamics of t-stilbene following excitation of c-stilbene when monitored with 0.1ps resolution.

Spectroscopic studies of clusterization of methanol molecules isolated in a nitrogen matrix

NASA Astrophysics Data System (ADS)

Vaskivskyi, Ye.; Doroshenko, I.; Chernolevska, Ye.; Pogorelov, V.; Pitsevich, G.

2017-12-01

IR absorption spectra of methanol isolated in a nitrogen matrix are recorded at temperatures ranging from 9 to 34 K. The changes in the spectra with increasing matrix temperature are analyzed. Based on quantum-chemical calculations of the geometric and spectral parameters of different methanol clusters, the observed absorption bands are identified. The cluster composition of the sample is determined at each temperature. It is shown that as the matrix is heated there is a redistribution among the different cluster structures in the sample, from smaller to larger clusters.

Luminous and Variable Stars in M31 and M33. IV. Luminous Blue Variables, Candidate LBVs, B[e] Supergiants, and the Warm Hypergiants: How to Tell Them Apart

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

Humphreys, Roberta M.; Gordon, Michael S.; Hahn, David

In this series of papers we have presented the results of a spectroscopic survey of luminous stars in the nearby spirals M31 and M33. Here, we present spectroscopy of 132 additional stars. Most have emission-line spectra, including luminous blue variables (LBVs) and candidate LBVs, Fe ii emission line stars, the B[e] supergiants, and the warm hypergiants. Many of these objects are spectroscopically similar and are often confused with each other. We examine their similarities and differences and propose the following guidelines that can be used to help distinguish these stars in future work. (1) The B[e] supergiants have emission linesmore » of [O i] and [Fe ii] in their spectra. Most of the spectroscopically confirmed sgB[e] stars also have warm circumstellar dust in their spectral energy distributions (SEDs). (2) Confirmed LBVs do not have the [O i] emission lines in their spectra. Some LBVs have [Fe ii] emission lines, but not all. Their SEDs show free–free emission in the near-infrared but no evidence for warm dust . Their most important and defining characteristic is the S Dor-type variability. (3) The warm hypergiants spectroscopically resemble the LBVs in their dense wind state and the B[e] supergiants. However, they are very dusty. Some have [Fe ii] and [O i] emission in their spectra like the sgB[e] stars, but are distinguished by their A- and F-type absorption-line spectra. In contrast, the B[e] supergiant spectra have strong continua and few if any apparent absorption lines. Candidate LBVs should share the spectral characteristics of the confirmed LBVs with low outflow velocities and the lack of warm circumstellar dust.« less

The Sloan Digital Sky Survey Quasar Catalog: Fourteenth data release

NASA Astrophysics Data System (ADS)

Pâris, Isabelle; Petitjean, Patrick; Aubourg, Éric; Myers, Adam D.; Streblyanska, Alina; Lyke, Brad W.; Anderson, Scott F.; Armengaud, Éric; Bautista, Julian; Blanton, Michael R.; Blomqvist, Michael; Brinkmann, Jonathan; Brownstein, Joel R.; Brandt, William Nielsen; Burtin, Étienne; Dawson, Kyle; de la Torre, Sylvain; Georgakakis, Antonis; Gil-Marín, Héctor; Green, Paul J.; Hall, Patrick B.; Kneib, Jean-Paul; LaMassa, Stephanie M.; Le Goff, Jean-Marc; MacLeod, Chelsea; Mariappan, Vivek; McGreer, Ian D.; Merloni, Andrea; Noterdaeme, Pasquier; Palanque-Delabrouille, Nathalie; Percival, Will J.; Ross, Ashley J.; Rossi, Graziano; Schneider, Donald P.; Seo, Hee-Jong; Tojeiro, Rita; Weaver, Benjamin A.; Weijmans, Anne-Marie; Yèche, Christophe; Zarrouk, Pauline; Zhao, Gong-Bo

2018-05-01

We present the data release 14 Quasar catalog (DR14Q) from the extended Baryon Oscillation Spectroscopic Survey (eBOSS) of the Sloan Digital Sky Survey IV (SDSS-IV). This catalog includes all SDSS-IV/eBOSS objects that were spectroscopically targeted as quasar candidates and that are confirmed as quasars via a new automated procedure combined with a partial visual inspection of spectra, have luminosities Mi [z = 2] < -20.5 (in a Λ CDM cosmology with H0 = 70 km s-1 Mpc-1, Ω M =0.3, and Ω Λ = 0.7), and either display at least one emission line with a full width at half maximum larger than 500 km s-1 or, if not, have interesting/complex absorption features. The catalog also includes previously spectroscopically-confirmed quasars from SDSS-I, II, and III. The catalog contains 526 356 quasars (144 046 are new discoveries since the beginning of SDSS-IV) detected over 9376 deg2 (2044 deg2 having new spectroscopic data available) with robust identification and redshift measured by a combination of principal component eigenspectra. The catalog is estimated to have about 0.5% contamination. Redshifts are provided for the Mg II emission line. The catalog identifies 21 877 broad absorption line quasars and lists their characteristics. For each object, the catalog presents five-band (u, g, r, i, z) CCD-based photometry with typical accuracy of 0.03 mag. The catalog also contains X-ray, ultraviolet, near-infrared, and radio emission properties of the quasars, when available, from other large-area surveys. The calibrated digital spectra, covering the wavelength region 3610-10 140 Å at a spectral resolution in the range 1300 < R < 2500, can be retrieved from the SDSS Science Archiver Server. http://www.sdss.org/dr14/algorithms/qso_catalog

Revisiting the incidence of Mg II absorbers along the blazar sightlines

NASA Astrophysics Data System (ADS)

Mishra, Sapna; Chand, Hum; Gopal-Krishna; Joshi, Ravi

2018-04-01

It is believed that the cool gas clouds traced by Mg II absorption, within a velocity offset of 5000 km/s from the background quasar, are associated with the quasar itself, whereas the absorbers seen at larger velocity offsets towards us are intervening systems and hence their existence is completely independent of the background quasar. Recent evidence by Bergeron et al. 2011 (hereafter BBM), however, seriously questions this canonical view, by showing that the number density of intervening Mg II absorbers along the sightlines towards 45 blazars is, on average, 2 times the expectation based on the Mg II absorption systems seen on the sightlines to normal QSOs. Given the serious implications of this finding, it becomes important to revisit this issue by enlarging the source sample and subjecting it to an independent analysis. Here, we first report our results based on a re-analysis of the spectroscopic data for the BBM sample; this has reproduced their factor 2 excess in dN/dz along blazar sightlines, vis-a-vis the normal QSOs. Next, we assemble a 6 times larger sample of blazar sightlines, albeit with lower SNR. Using this enlarged sample together with the BBM sample, our analysis shows that the dN/dz of Mg II absorbers statistically matches that known for normal QSO sightlines.

Physico-chemical characterization, density functional theory (DFT) studies and Hirshfeld surface analysis of a new organic optical material: 1H-benzo[d]imidazol-3-ium-2,4,6-trinitrobenzene-1,3 bis(olate)

NASA Astrophysics Data System (ADS)

Dhamodharan, P.; Sathya, K.; Dhandapani, M.

2017-10-01

A novel organic crystal, 1H-benzo[d]imidazol-3-ium-2,4,6-trinitrobenzene-1,3 bis(olate) (BITB), was synthesized. Single crystals of BITB were harvested by solution growth-slow evaporation technique. 1H and 13C NMR spectroscopic techniques were utilized to confirm the presence of various types of carbons and protons in BITB. Single crystal XRD confirms that BITB crystallizes in monoclinic system with a space group of P21/n. The suitability of this material for optical applications was assessed by optical absorption, transmittance, reflectance and refractive index spectroscopic techniques. Gaussian 09 program at B3LYP/6-311++G(d,p) level of basis set as used for the optimization of molecular structure of BITB. Greater first order hyperpolarizability value of BITB is due to intensive hydrogen bond network in the crystal. The value is 15 times greater than that of Urea, a reference standard. Computation of frontier molecular orbitals and electrostatic potential surface helped to understand the electron density and reactive sites in BITB. The material was thermally stable up to 220 °C. Hirshfeld surface analysis was performed to quantify the covalent and non covalent interactions.

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.

Quaternary ammonium oxidative demethylation: X-ray crystallographic, resonance Raman, and UV-visible spectroscopic analysis of a Rieske-type demethylase.

PubMed

Daughtry, Kelly D; Xiao, Youli; Stoner-Ma, Deborah; Cho, Eunsun; Orville, Allen M; Liu, Pinghua; Allen, Karen N

2012-02-08

Herein, the structure resulting from in situ turnover in a chemically challenging quaternary ammonium oxidative demethylation reaction was captured via crystallographic analysis and analyzed via single-crystal spectroscopy. Crystal structures were determined for the Rieske-type monooxygenase, stachydrine demethylase, in the unliganded state (at 1.6 Å resolution) and in the product complex (at 2.2 Å resolution). The ligand complex was obtained from enzyme aerobically cocrystallized with the substrate stachydrine (N,N-dimethylproline). The ligand electron density in the complex was interpreted as proline, generated within the active site at 100 K by the absorption of X-ray photon energy and two consecutive demethylation cycles. The oxidation state of the Rieske iron-sulfur cluster was characterized by UV-visible spectroscopy throughout X-ray data collection in conjunction with resonance Raman spectra collected before and after diffraction data. Shifts in the absorption band wavelength and intensity as a function of absorbed X-ray dose demonstrated that the Rieske center was reduced by solvated electrons generated by X-ray photons; the kinetics of the reduction process differed dramatically for the liganded complex compared to unliganded demethylase, which may correspond to the observed turnover in the crystal.

NUSTAR and Suzaku x-ray spectroscopy of NGC 4151: Evidence for reflection from the inner accretion disk

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

Keck, M. L.; Brenneman, L. W.; Ballantyne, D. R.

We present X-ray timing and spectral analyses of simultaneous 150 ks Nuclear Spectroscopic Telescope Array (NuSTAR) and Suzaku X-ray observations of the Seyfert 1.5 galaxy NGC 4151. We disentangle the continuum emission, absorption, and reflection properties of the active galactic nucleus (AGN) by applying inner accretion disk reflection and absorption-dominated models. With a time-averaged spectral analysis, we find strong evidence for relativistic reflection from the inner accretion disk. We find that relativistic emission arises from a highly ionized inner accretion disk with a steep emissivity profile, which suggests an intense, compact illuminating source. We find a preliminary, near-maximal black hole spinmore » $$a\\gt 0.9$$ accounting for statistical and systematic modeling errors. We find a relatively moderate reflection fraction with respect to predictions for the lamp post geometry, in which the illuminating corona is modeled as a point source. Through a time-resolved spectral analysis, we find that modest coronal and inner disk reflection (IDR) flux variation drives the spectral variability during the observations. We discuss various physical scenarios for the IDR model and we find that a compact corona is consistent with the observed features.« less

Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

PubMed

Gladis Anitha, E; Joseph Vedhagiri, S; Parimala, K

2015-02-05

The molecular structure, geometry optimization, vibrational frequencies of organic dye sensitizer 2,6-Diamino-4-chloropyrimidine (DACP) were studied based on Hartree-Fock (HF) and density functional theory (DFT) using B3LYP methods with 6-311++G(d,p) basis set. Ultraviolet-Visible (UV-Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the UV-Visible regions were assigned based on TD-DFT calculation. The absorption bands are assigned to transitions. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer DACP is due to an electron injection process from excited dye to the semiconductor's conduction band. The observed and the calculated frequencies are found to be in good agreement. The energies of the frontier molecular orbitals (FMOS) have also been determined. The chemical shielding anisotropic (CSA) parameters are calculated from the NMR analysis, Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

NuSTAR and Suzaku X-ray Spectroscopy of NGC 4151: Evidence for Reflection from the Inner Accretion Disk

NASA Astrophysics Data System (ADS)

Keck, M. L.; Brenneman, L. W.; Ballantyne, D. R.; Bauer, F.; Boggs, S. E.; Christensen, F. E.; Craig, W. W.; Dauser, T.; Elvis, M.; Fabian, A. C.; Fuerst, F.; García, J.; Grefenstette, B. W.; Hailey, C. J.; Harrison, F. A.; Madejski, G.; Marinucci, A.; Matt, G.; Reynolds, C. S.; Stern, D.; Walton, D. J.; Zoghbi, A.

2015-06-01

We present X-ray timing and spectral analyses of simultaneous 150 ks Nuclear Spectroscopic Telescope Array (NuSTAR) and Suzaku X-ray observations of the Seyfert 1.5 galaxy NGC 4151. We disentangle the continuum emission, absorption, and reflection properties of the active galactic nucleus (AGN) by applying inner accretion disk reflection and absorption-dominated models. With a time-averaged spectral analysis, we find strong evidence for relativistic reflection from the inner accretion disk. We find that relativistic emission arises from a highly ionized inner accretion disk with a steep emissivity profile, which suggests an intense, compact illuminating source. We find a preliminary, near-maximal black hole spin a\\gt 0.9 accounting for statistical and systematic modeling errors. We find a relatively moderate reflection fraction with respect to predictions for the lamp post geometry, in which the illuminating corona is modeled as a point source. Through a time-resolved spectral analysis, we find that modest coronal and inner disk reflection (IDR) flux variation drives the spectral variability during the observations. We discuss various physical scenarios for the IDR model and we find that a compact corona is consistent with the observed features.

Alteration of methotrexate binding to human serum albumin induced by oxidative stress. Spectroscopic comparative study

NASA Astrophysics Data System (ADS)

Maciążek-Jurczyk, M.; Sułkowska, A.; Równicka-Zubik, J.

2016-01-01

Changes of oxidative modified albumin conformation by comparison of non-modified (HSA) and modified (oHSA) human serum albumin absorption spectra, Red Edge Excitation Shift (REES) effect and fluorescence synchronous spectra were investigated. Studies of absorption spectra indicated that changes in the value of absorbance associated with spectral changes in the region from 200 to 250 nm involve structural alterations related to variations in peptide backbone conformation. Analysis of the REES effect allowed for the observation of changes caused by oxidation in the region of the hydrophobic pocket containing the tryptophanyl residue. Synchronous fluorescence spectroscopy confirmed changes of the position of the tryptophanyl and tyrosil residues fluorescent band. Effect of oxidative stress on binding of methotrexate (MTX) was investigated by spectrofluorescence, UV-VIS and 1HNMR spectroscopy. MTX caused the fluorescence quenching of non-modified (HSA) and modified (oHSA) human serum albumin molecule. The values of binding constants, Hill's coefficients and a number of binding sites in the protein molecule in the high affinity binding site were calculated for the binary MTX-HSA and MTX-oHSA systems. For these systems, qualitative analysis in the low affinity binding sites was performed with the use of the 1HNMR technique.

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

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.

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 quantitative data analysis and an appropriate in situ catalytic experiment allowed drawing important conclusions on the reaction mechanism, and the analytical strategy might be similarly applied in other case studies. The corresponding temperature profiles and the catalytic performance were measured by means of an IR-camera and mass spectrometric analysis. In a more advanced experiment the ignition process of the partial oxidation of methane was followed in a spatiotemporal manner which demonstrates that spatially resolved spectroscopic information can even be obtained in the subsecond scale.« less

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 a potential ultrabroadband, near-IR laser; frequency doubling this fundamental output will realize a truly white-light laser.

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, J. Orphal, A. Coustenis, C. Boonne, N. Poulet-Crovisier, et al. : THE GEISA SPECTROSCOPIC DATABASE: Current and future archive for Earth and planetary atmosphere studies. JQSRT 109 (2008) 1043-1059. (2) Jacquinet-Husson N., N.A. Scott, A. Chédin, K. Garceran, R. Armante, et al. : The 2003 edition of the GEISA/IASI spectroscopic database. JQSRT, 95 (2005) 429-467. (3) Scott, N.A. and A. Chedin. A fast line-by-line method for atmospheric absorption computations: The Automatized Atmospheric Absorption Atlas. J. Appl. Meteor., 20 (1981) 556-564.

Validated spectroscopic methods for determination of anti-histaminic drug azelastine in pure form: Analytical application for quality control of its pharmaceutical preparations

NASA Astrophysics Data System (ADS)

El-Masry, Amal A.; Hammouda, Mohammed E. A.; El-Wasseef, Dalia R.; El-Ashry, Saadia M.

2018-02-01

Two simple, sensitive, rapid, validated and cost effective spectroscopic methods were established for quantification of antihistaminic drug azelastine (AZL) in bulk powder as well as in pharmaceutical dosage forms. In the first method (A) the absorbance difference between acidic and basic solutions was measured at 228 nm, whereas in the second investigated method (B) the binary complex formed between AZL and Eosin Y in acetate buffer solution (pH 3) was measured at 550 nm. Different criteria that have critical influence on the intensity of absorption were deeply studied and optimized so as to achieve the highest absorption. The proposed methods obeyed Beer's low in the concentration range of (2.0-20.0 μg·mL- 1) and (0.5-15.0 μg·mL- 1) with % recovery ± S.D. of (99.84 ± 0.87), (100.02 ± 0.78) for methods (A) and (B), respectively. Furthermore, the proposed methods were easily applied for quality control of pharmaceutical preparations without any conflict with its co-formulated additives, and the analytical results were compatible with those obtained by the comparison one with no significant difference as insured by student's t-test and the variance ratio F-test. Validation of the proposed methods was performed according the ICH guidelines in terms of linearity, limit of quantification, limit of detection, accuracy, precision and specificity, where the analytical results were persuasive. The absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M HCl. The absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M NaOH. The difference absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M NaOH vs 0.1 M HCl. The absorption spectrum of eosin binary complex with AZL (10 μg·mL- 1).

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 chamber. The measurement of transmission spectra was simultaneously fit for background and absorption signal. The measured absorption signal was used to calculate absolute densities and temperatures of polar species. Measurements of molecular species were demonstrated for inductively coupled plasmas.

Time- and Space-Resolved Spectroscopic Investigation on Pi-Conjugated Nanostructures

DTIC Science & Technology

2013-03-26

compared with 1 suggest that the nonradiative rates in the S1 states of 2 and 3 substantially decrease with respect to the radiative rate constants. By... nonradiative internal conversion rates. Moreover, to investigate the NLO properties of the biradical 2-OS, two-photon absorption measurements were

SORPTION OF LEAD ON A RUTHENIUM COMPOUND: A MACROSCOPIC AND MICROSCOPIC STUDY

EPA Science Inventory

The objective of this study was to elucidate the sorption mechanism of Pb on the high-affinity ruthenium compound with time at pH 6 employing batch methods and X-ray absorption fine structure (XAFS) and X-ray diffraction (XRD) spectroscopies. For the spectroscopic studies, Pb so...

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

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, 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). Special emphasize will be given to the description of GEISA/IASI. Spectroscopic parameters quality requirement will be discussed in the context of comparisons between observed or simulated Earth's atmosphere spectra. 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. More than 350 researchers are registered for on line use of GEISA. Refs: (1) Jacquinet-Husson N., N.A. Scott, A. Chédin,L. Crépeau, R. Armante, V. Capelle, J. Orphal, A. Coustenis, C. Boonne, N. Poulet-Crovisier, et al. THE GEISA SPECTROSCOPIC DATABASE: Current and future archive for Earth and planetary atmosphere studies. JQSRT 109 (2008) 1043-1059. (2) Jacquinet-Husson N., N.A. Scott, A. Chédin, K. Garceran, R. Armante, et al. The 2003 edition of the GEISA/IASI spectroscopic database. JQSRT 95 (2005)429-467. (3) Scott, N.A. and A. Chedin. A fast line-by-line method for atmospheric absorption computations: The Automatized Atmospheric Absorption Atlas. J. Appl. Meteor. 20 (1981)556-564.

Fabrication of a Dipole-assisted Solid Phase Extraction Microchip for Trace Metal Analysis in Water Samples

PubMed Central

Chen, Ping-Hung; Chen, Shun-Niang; Tseng, Sheng-Hao; Deng, Ming-Jay; Lin, Yang-Wei; Sun, Yuh-Chang

2016-01-01

This paper describes a fabrication protocol for a dipole-assisted solid phase extraction (SPE) microchip available for trace metal analysis in water samples. A brief overview of the evolution of chip-based SPE techniques is provided. This is followed by an introduction to specific polymeric materials and their role in SPE. To develop an innovative dipole-assisted SPE technique, a chlorine (Cl)-containing SPE functionality was implanted into a poly(methyl methacrylate) (PMMA) microchip. Herein, diverse analytical techniques including contact angle analysis, Raman spectroscopic analysis, and laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS) analysis were employed to validate the utility of the implantation protocol of the C-Cl moieties on the PMMA. The analytical results of the X-ray absorption near-edge structure (XANES) analysis also demonstrated the feasibility of the Cl-containing PMMA used as an extraction medium by virtue of the dipole-ion interactions between the highly electronegative C-Cl moieties and the positively charged metal ions. PMID:27584954

Spectroscopy for Industrial Applications: High-Temperature Processes

NASA Astrophysics Data System (ADS)

Fateev, Alexander; Grosch, Helge; Clausen, Sonnik; Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan

2014-06-01

The continuous development of the spectroscopic databases brings new perspectives in the environmental and industrial on-line process control, monitoring and stimulates further optical sensor developments. This is because no calibration gases are needed and, in general, temperature-dependent spectral absorption features gases of interest for a specific instrument can in principle be calculated by knowing only the gas temperature and pressure in the process under investigation/monitoring. The latest HITRAN-2012 database contains IR/UV spectral data for 47 molecules and it is still growing. However use of HITRAN is limited to low-temperature processes (< 400 K) and therefor can be used for absorption spectra calculations at limited temperature/pressure ranges. For higher temperatures, the HITEMP-2010 database is available. Only a few molecules CO2, H2O, CO and NO are those of interest for e.g. various combustion and astronomical applications are included. In the recent few years, several efforts towards a development of hot line lists have been made; those have been implemented in the latest HITRAN2012 database1. High-resolution absorption measurements of NH3 (IR, 0.1 cm-1) and phenol (UV, 0.019 nm) on a flow gas cell2 up to 800 K are presented. Molecules are of great interest in various high-temperature environments including exoplanets, combustion and gasification. Measured NH3 hot lines have been assigned and spectra have been compared with that obtained by calculations based on the BYTe hot line list1. High-temperature NH3 absorption spectra have been used in the analysis of in situ high-resolution IR absorption measurements on the producer gas in low-temperature gasification process on a large scale. High-resolution UV temperature-dependent absorption cross-sections of phenol are reported for the first time. All UV data have been calibrated by relevant GC/MS measurements. Use of the data is demonstrated by the analysis of in situ UV absorption measurements on a small-scale low-temperature gasifier. A comparison between in situ, gas extraction and conventional gas sampling measurements is presented. Overall the presentation shows an example of successful industrial and academic partnerships within the framework of national and international ongoing projects.

State-to-state rotational energy-transfer measurements in the nu(2) = 1 state of ammonia by infrared-infrared double resonance

NASA Technical Reports Server (NTRS)

Abel, Bernd; Coy, Stephen L.; Klaassen, Jody J.; Steinfeld, Jeffrey I.

1992-01-01

The state-resolved rotational (R-R, R-T) energy transfer in (N-14)H3 (for NH3-NH3 and NH3-Ar collisions) was studied using an IR double-resonance laser spectroscopic technique. Measurements of both the total rate of depopulation by collisions, and the rates of transfer into specific final rovibrational states (v,J,K) were performed using time-resolved tunable diode laser absorption spectroscopy. A kinetic master-equation analysis of time-resolved level populatons was carried out, yielding state-to-state rate constants and propensity rules for NH3-NH3 and NH3-Ar collisions.

Investigation of the shell stars omicron and theta Per, and of the eclipsing binary beta Lyr

NASA Technical Reports Server (NTRS)

Plavec, M.

1975-01-01

All three stars showed rather complicated spectra, which require a very detailed spectroscopic analysis. The far UV spectrum of Beta Lyrae is clearly peculiar, with a multitude of emission lines not observed on any other star so far scanned with Copernicus. This made this star at once the most interesting and also, in a sense, easier to study. The other two stars display a spectrum rich in absorption lines, some of them being fairly broad (as expected for photospheric lines of rapidly rotating objects), some sharp. The later were clearly non-photospheric lines. An attempt was made to distinguish the circumstellar from the interstellar components.

Lithographically fabricated silicon microreactor for in situ characterization of heterogeneous catalysts—Enabling correlative characterization techniques

NASA Astrophysics Data System (ADS)

Baier, S.; Rochet, A.; Hofmann, G.; Kraut, M.; Grunwaldt, J.-D.

2015-06-01

We report on a new modular setup on a silicon-based microreactor designed for correlative spectroscopic, scattering, and analytic on-line gas investigations for in situ studies of heterogeneous catalysts. The silicon microreactor allows a combination of synchrotron radiation based techniques (e.g., X-ray diffraction and X-ray absorption spectroscopy) as well as infrared thermography and Raman spectroscopy. Catalytic performance can be determined simultaneously by on-line product analysis using mass spectrometry. We present the design of the reactor, the experimental setup, and as a first example for an in situ study, the catalytic partial oxidation of methane showing the applicability of this reactor for in situ studies.

Lithographically fabricated silicon microreactor for in situ characterization of heterogeneous catalysts—Enabling correlative characterization techniques.

PubMed

Baier, S; Rochet, A; Hofmann, G; Kraut, M; Grunwaldt, J-D

2015-06-01

We report on a new modular setup on a silicon-based microreactor designed for correlative spectroscopic, scattering, and analytic on-line gas investigations for in situ studies of heterogeneous catalysts. The silicon microreactor allows a combination of synchrotron radiation based techniques (e.g., X-ray diffraction and X-ray absorption spectroscopy) as well as infrared thermography and Raman spectroscopy. Catalytic performance can be determined simultaneously by on-line product analysis using mass spectrometry. We present the design of the reactor, the experimental setup, and as a first example for an in situ study, the catalytic partial oxidation of methane showing the applicability of this reactor for in situ studies.

Deuterium Abundance in the Local ISM and Possible Spatial Variations

NASA Technical Reports Server (NTRS)

Linsky, Jeffrey L.

1998-01-01

Excellent HST/GHRS spectra of interstellar hydrogen and deuterium Lyman-(alpha) absorption toward nearby stars allow us to identify systematic errors that have plagued earlier work and to measure accurate values of the D/H ratio in local interstellar gas. Analysis of 12 sightlines through the Local Interstellar Cloud leads to a mean value of D/H = (1.50 +/- 0.10) x 10(exp -5) with all data points lying within +/- l(delta) of the mean. Whether or not the D/H ratio has different values elsewhere in the Galaxy and beyond is a very important open question that will be one of the major objectives of the Far Ultraviolet Spectroscopic Explorer (FUSE) mission.

Solution properties and spectroscopic characterization of polymeric precursors to SiNCB and BN ceramic materials

NASA Astrophysics Data System (ADS)

Cortez, E.; Remsen, E.; Chlanda, V.; Wideman, T.; Zank, G.; Carrol, P.; Sneddon, L.

1998-06-01

Boron Nitride, BN, and composite SiNCB ceramic fibers are important structural materials because of their excellent thermal and oxidative stabilities. Consequently, polymeric materials as precursors to ceramic composites are receiving increasing attention. Characterization of these materials requires the ability to evaluate simultaneous molecular weight and compositional heterogeneity within the polymer. Size exclusion chromatography equipped with viscometric and refractive index detection as well as coupled to a LC-transform device for infrared absorption analysis has been employed to examine these heterogeneities. Using these combined approaches, the solution properties and the relative amounts of individual functional groups distributed through the molecular weight distribution of SiNCB and BN polymeric precursors were characterized.

Concentrations of carbonyl sulfide and hydrogen cyanide in the free upper troposphere and lower stratosphere deduced from ATMOS/Spacelab 3 infrared solar occultation spectra

NASA Technical Reports Server (NTRS)

Zander, R.; Rinsland, C. P.; Russell, J. M., III; Farmer, C. B.; Norton, R. H.

1988-01-01

This paper presents the results on the volume mixing ratio profiles of carbonyl sulfide and hydrogen cyanide, deduced from the spectroscopic analysis of IR solar absorption spectra obtained in the occultation mode with the Atmospheric Trace Molecule Spectroscopy (ATMOS) instrument during its mission aboard Spacelab 3. A comparison of the ATMOS measurements for both northern and southern latitudes with previous field investigations at low midlatitudes shows a relatively good agreement. Southern Hemisphere volume mixing ratio profiles for both molecules were obtained for the first time, as were the profiles for the Northern Hemisphere covering the upper troposphere and the lower stratosphere simultaneously.

TiO2 supported gold nanoparticles: An efficient photocatalyst for oxidation of alcohol to aldehyde and ketone in presence of visible light irradiation

NASA Astrophysics Data System (ADS)

Gogoi, Nibedita; Borah, Geetika; Gogoi, Pradip K.; Chetia, Tridip Ranjan

2018-01-01

An efficient heterogeneous photocatalyst composed of Au nanoparticle supported on TiO2 (anatase) is prepared by sol-gel method. This prepared nanocomposite showed good catalytic activity in the oxidation of various alcohols to aldehyde and ketone under irradiation of visible light. Various spectroscopic techniques including UV-Visible absorption spectral studies and photoluminescence study are employed to characterize the catalyst. It was also characterized by XRD, TEM, BET, XPS and ICP-AES analysis. In contrast to air and H2O2, use of TBHP as oxidant gave good yield. The reaction conditions with respect to solvent and amount of catalyst are optimized.

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.

Search for volatiles on icy satellites. I. Europa

USGS Publications Warehouse

Brown, R.H.; Cruikshank, D.P.; Tokunaga, A.T.; Smith, R.G.; Clark, R.N.

1988-01-01

New reflectance spectra have been obtained for both the leading and trailing sides of Europa, using the Cooled Grating Array Spectrometer (CGAS) of the NASA Infrared Telescope Facility (IRTF). The spectra are of higher precision than any yet obtained. Spectra of Europa's trailing side (central meridian longitude ???300??) obtained in 1985 show two weak absorptions near 2.2 and 2.3 ??m. Both of these features as well as others are seen in spectra obtained by R. N. Clark, R. B. Singer, P. D. Owensby, and F.P. Fanale (1980a, Bull. Amer. Astron. Soc. 12, 713-714) at similar central meridian longitude. Data obtained with an improved detector array in 1986, however, do not show the absorptions seen in the 1980 and 1985 spectra. It is not clear why the newest data do not show the apparent absorptions seen in previous years, but the suggestion is that either the 1980 and 1985 data are spurious or that the material responsible for the weak absorptions is no longer detectable. Analysis of the 1980 and 1985 data did not reveal any obvious source of systematic error capable of introducing spurious features, but we are skeptical of any explanation that cites transient deposition, movement, and/or destruction of material on Europa's trailing side to account for the nondetection of the features in the 1986 data. If the weak absorptions seen in the 1980 and 1985 data are real, they can be interpreted as indicating the transient spectroscopic presence of a molecular component on Europa's trailing side different from the water ice that is known to be the dominant surface constituent. Further monitoring is required to determine if the apparent absorptions are real. ?? 1988.

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.

An accessible echelle pipeline and its application to a binary star

NASA Astrophysics Data System (ADS)

Carmichael, Theron; Johnson, John Asher

2018-01-01

Nearly every star observed in the Galaxy has one or more companions that play an integral role in the evolution of the star. Whether it is a planet or another star, a companion opens up opportunities for unique forms of analysis to be done on a system. Some 2400 lightyears away, there is a 3-10 Myr old binary system called KH 15D, which not only includes two T Tauri K-type stars in a close orbit of 48 days, but also a truncated, coherently precessing warped disk in a circumbinary orbit.In binary systems, a double-lined spectroscopic binary may be observable in spectra. This is a spectrum that contains a mixture of each star's properties and manifests as two sets of spectral emission and absorption lines that correspond to each star. Slightly different is a single-lined spectroscopic binary, where only one set of spectral lines from one star is visible. The data of KH 15D are studied in the form of a double single-lined spectroscopic binary. This means that at two separate observing times, a single-lined spectroscopic binary is obtained from one of the stars of KH 15D. This is possible because of the circumbinary disk that blocks one star at a time from view.Here, we study this binary system with a combination of archival echelle data from the Keck Observatory and new echelle data from Las Campanas Observatory. This optical data is reduced with a new Python-based pipeline available on GitHub. The objective is to measure the mass function of the binary star and refine the current values of each star's properties.

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations.

PubMed

Zhong, Aimin; Zhang, Yuexing; Bian, Yongzhong

2010-11-01

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties. Copyright © 2010 Elsevier Inc. All rights reserved.

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.

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.

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.

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.

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.

Analysis of Sr{sub 5{minus}x}Ba{sub x}(PO{sub 4}){sub 3}F:Yb{sup 3+} crystals for improved laser performance with diode-pumping

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

Schaffers, K.I.; Bayramian, A.J.; Marshall, C.D.

Crystals of Yb{sup 3+}:Sr{sub 1-x}Ba{sub x}(PO{sub 4}){sub 3}F (0 < x < 5) have been investigated as a means to obtain broader absorption bands than are currently available with Yb{sup 3+}:S-FAP [Yb{sup 3+}: Sr{sub 5}(PO{sub 4}){sub 3}F], thereby improving diode-pumping efficiency for high peak power applications. Large diode-arrays have a FWHM pump band of >5 nm while the FWHM of the 900 nm absorption band for Yb:S-FAP is 5.5 nm; therefore, a significant amount of pump power can be wasted due to the nonideal overlap. Spectroscopic analysis of Yb:Sr{sub 5-x}Ba{sub x}-FAP crystals indicates that adding barium to the lattice increasesmore » the pump band to 13-16 run which more than compensates for the diode-array pump source without a detrimental reduction in absorption cross section. However, the emission cross section decreases by approximately half with relatively no effect on the emission lifetime. The small signal gain has also been measured and compared to the parent material Yb:S-FAP and emission cross sections have been determined by the method of reciprocity, the Filchtbauer-Ladenburg method, and small signal gain. Overall, Yb{sup 3+}:Sr{sub 5-x}Ba{sub x}(PO{sub 4}){sub 3}F crystals appear to achieve the goal of nearly matching the favorable thermal and laser performance properties of Yb:S-FAP while having a broader absorption band to better accommodate diode pumping.« less

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

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.

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

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.

Assessment of spectroscopic parameters of solvated Eu(dmh)3 phen organometallic complex in various basic and acidic solvents.

PubMed

Chitnis, Dipti; Kalyani, N Thejo; Dhoble, Sanjay

2018-05-31

We report on the comprehension of novel europium activated hybrid organic Eu(dmh) 3 phen (Eu: europium, dmh: 2,6-dimethyl-3,5-heptanedione, phen: 1,10 phenanthroline) organo-metallic complexes, synthesized at different pH values by the solution technique. Photo physical properties of these complexes in various basic and acidic solvents were probed by UV-vis optical absorption and photoluminescence (PL) spectra. Minute differences in optical absorption peaks with variable optical densities were encountered with the variation in solvent from basic (chloroform, toluene, tetrahydrofuran) to acidic (acetic acid) media, revealing bathochromic shift in the absorption peaks. The PL spectra of the complex in various acidic and basic organic solvents revealed the position of the emission peak at 613 nm irrespective of the changes in solvents whereas the excitation spectrum almost matched with that of the UV-vis absorption data. The optical density was found to be maximum for the complex with pH 7.0 whereas it gradually decreased when pH was lowered to 6.0 or raised to 8.0 at an interval of 0.5, demonstrating its pH sensitive nature. Several spectroscopic parameters related to probability of transition such as absorbance A(λ), Napierian absorption coefficient α(λ), molecular absorption cross-section σ(λ), radiative lifetime (τ 0 ) and oscillator strength (f) were calculated from UV-vis spectra. The relative intensity ratio (R-ratio), calculated from the emission spectra was found to be almost the same in all the organic solvents. The optical energy gap, calculated for the designed complexes were found to be well in accordance with the ideal acceptance value of energy gap of the emissive materials used for fabrication of red organic light-emitting diode (OLED). The relation between Stoke's shift and solvent polarity function was established by Lippert-Mataga plot. This remarkable independence of the electronic absorption spectra of Eu complexes on the nature of the solvent with unique emission wavelength furnishes its potential to serve as a red light emitter for solution processed OLEDs, display panels and solid-state lighting. Copyright © 2018 John Wiley & Sons, Ltd.

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.

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.

Vibrational Spectroscopy as a Promising Toolbox for Analyzing Functionalized Ceramic Membranes.

PubMed

Kiefer, Johannes; Bartels, Julia; Kroll, Stephen; Rezwan, Kurosch

2018-01-01

Ceramic materials find use in many fields including the life sciences and environmental engineering. For example, ceramic membranes have shown to be promising filters for water treatment and virus retention. The analysis of such materials, however, remains challenging. In the present study, the potential of three vibrational spectroscopic methods for characterizing functionalized ceramic membranes for water treatment is evaluated. For this purpose, Raman scattering, infrared (IR) absorption, and solvent infrared spectroscopy (SIRS) were employed. The data were analyzed with respect to spectral changes as well as using principal component analysis (PCA). The Raman spectra allow an unambiguous discrimination of the sample types. The IR spectra do not change systematically with functionalization state of the material. Solvent infrared spectroscopy allows a systematic distinction and enables studying the molecular interactions between the membrane surface and the solvent.

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.

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

Submillimeter Spectroscopic Diagnostics in Semiconductor Processing Plasmas

NASA Astrophysics Data System (ADS)

Helal, Yaser H.; Neese, Christopher F.; De Lucia, Frank C.; Ewing, Paul R.; Stout, Phillip J.; Walker, Quentin; Armacost, Michael D.

2014-06-01

Submillimeter absorption spectroscopy was used to study semiconductor processing plasmas. Abundances and temperatures of molecules, radicals, and ions can be determined without altering any of the properties of the plasma. The behavior of these measurements provides useful applications in monitoring process steps. A summary of such applications will be presented, including etching and cleaning endpoint detection.

Raman spectroscopic characterization of wood and pulp fibers

Treesearch

Umesh Prasad Agarwal

2008-01-01

This chapter reviews applications of Raman spectroscopy in the field of wood and pulp fibers. Most of the literature examined was published between 1998 and 2006. In addition to introduction, this chapter contains sections on wood and components, mechanical pulp, chemical pulp, modified/treated wood, cellulose I crystallinity of wood fibers, and the self-absorption...

Systems and methods for free space optical communication

DOEpatents

Harper, Warren W [Benton City, WA; Aker, Pamela M [Richland, WA; Pratt, Richard M [Richland, WA

2011-05-10

Free space optical communication methods and systems, according to various aspects are described. The methods and systems are characterized by transmission of data through free space with a digitized optical signal acquired using wavelength modulation, and by discrimination between bit states in the digitized optical signal using a spectroscopic absorption feature of a chemical substance.

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.

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).

Resonant Doppler velocimeter. Ph.D. Thesis. Final Report, 1 Jul. 1974 - 31 Oct. 1979; [velocity, temperature, and pressure measurement

NASA Technical Reports Server (NTRS)

Zimmermann, M.

1980-01-01

A technique is presented for visualizing and quantitatively measuring velocity, temperature, and pressure by shining a single frequency laser beam into a gaseous flow which is seeded with an atomic species. The laser is tuned through the absorption frequencies of the seeded species and the absorption profile is detected by observing fluorescence as the atoms relax back to the ground state. The flow velocity is determined by observing the Doppler shift in the absorption frequency. Spectroscopic absorption line broadening mechanisms furnish information regarding the static temperature and pressure of the moving gas. Results of experiments conducted in the free stream and in the bow shock of a conical model mounted in a hypersonic wind tunnel indicate that the experimental uncertainties in the measurement of average values for the velocity, temperature and pressure of the flow are 0.1, 5 and 10 percent respectively.

Ultrafast relaxation dynamics of amine-substituted bipyridyl ruthenium(II) complexes

NASA Astrophysics Data System (ADS)

Song, Hongwei; Wang, Xian; Yang, WenWen; He, Guiying; Kuang, Zhuoran; Li, Yang; Xia, Andong; Zhong, Yu-Wu; Kong, Fan'ao

2017-09-01

The excited state properties of a series of ruthenium(II) amine-substituted bipyridyl complexes, [Ru(bpy)n(NNbpy)3-n]2+, were investigated by steady-state and transient absorption spectroscopy, as well as quantum chemical calculations. The steady-state absorption spectra of these complexes in CH3CN show a distinct red-shift of the 1MLCT absorption with increasing numbers of amine substituent, whereas the emission spectra indicate an energy gap order of [Ru(bpy)3]2+ > [Ru(bpy)2(NNbpy)]2+ > [Ru(NNbpy)3]2+ > [Ru(bpy)(NNbpy)2]2+. Nanosecond, femtosecond transient absorption and electrochemical measurements suggest that NNbpy ligand has a strong influence on the electronic and emission properties of these complexes, due to electron-rich amine substituent. We illustrate how the numbers of amine substituent modulate the spectroscopic properties of transition metal complexes, which is related to the design of new electro-active systems with novel photoelectrochemical properties.

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.

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.

IR Fine-Structure Line Signatures of Central Dust-Bounded Nebulae in Luminous Infrared Galaxies

NASA Technical Reports Server (NTRS)

Fischer, J.; Allen, R.; Dudley, C. C.; Satyapal, S.; Luhman, M.; Wolfire, M.; Smith, H. A.

2004-01-01

To date, the only far-infrared spectroscopic observations of ultraluminous infrared galaxies have been obtained with the European Space Agency s Infrared Space Observatory Long Wavelength Spectrometer. The spectra of these galaxies are characterized by molecular absorption lines and weak emission lines from photodissociation regions (PDRs), but no far-infrared (greater than 40 microns) lines from ionized regions have been detected. ESA s Herschel Space Observatory, slated for launch in 2007, will likely be able to detect these lines in samples of local and moderate redshift ultra luminous galaxies and to enable measurement of the ionization parameters, the slope of the ionizing continuum, and densities present in the ionized regions of these galaxies. The higher spatial resolution of proposed observatories discussed in this workshop will enable isolation of the central regions of local galaxies and detection of these lines in high-redshift galaxies for study of the evolution of galaxies. Here we discuss evidence for the e.ects of absorption by dust within ionized regions and present the spectroscopic signatures predicted by photoionization modeling of dust-bounded regions.

Computational and spectroscopic studies of a new Schiff base 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine and molecular structure of its corresponding zwitterionic form.

PubMed

Habibi, Mohammad Hossein; Shojaee, Elahe; Ranjbar, Mahnaz; Memarian, Hamid Reza; Kanayama, Akihiko; Suzuki, Takayoshi

2013-03-15

Computational and spectroscopic properties of a novel Schiff base compound, 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine were studied. The crystal structures of the title compound and its corresponding zwitterionic form were analyzed by X-ray diffraction. The presence of N-H, C-O and C=N stretching vibrations in IR spectrum strongly suggest that the title compound has zwitterionic form in the solid state. Molecular geometry of the title compound in the ground state has been calculated using the density functional method (DFT) at B3LYP 6-31++G(d,p) basis set and was compared with the experimental data. The calculated results of the title compound show that the optimized geometry can well reproduce the crystal structure. The molecule shows absorption bands at 345 and 363 nm in EtOH. The shoulder-shaped bands at 415 nm can be assigned to n→π(*) transitions. The absorption band is observed at 285 nm in EtOH corresponds to the π→π(*) transitions. Copyright © 2012 Elsevier B.V. All rights reserved.

Crystal structure characterization as well as theoretical study of spectroscopic properties of novel Schiff bases containing pyrazole group.

PubMed

Guo, Jia; Ren, Tiegang; Zhang, Jinglai; Li, Guihui; Li, Weijie; Yang, Lirong

2012-09-01

A series of novel Schiff bases containing pyrazole group were synthesized using 1-aryl-3-methyl-4-benzoyl-5-pyrazolone and phenylenediamine as the starting materials. All as-synthesized Schiff bases were characterized by means of NMR, FT-IR, and MS; and the molecular geometries of two Schiff bases as typical examples were determined by means of single crystal X-ray diffraction. In the meantime, the ultraviolet-visible light absorption spectra and fluorescent spectra of various as-synthesized products were also measured. Moreover, the B3LYP/6-1G(d,p) method was used for the optimization of the ground state geometry of the Schiff bases; and the spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVTZ basis set of TD-B3LYP method. It has been found that all as-synthesized Schiff bases show a remarkable absorption peak in a wavelength range of 270-370 nm; and their maximum emission peaks are around 344 nm and 332 nm, respectively. Copyright © 2012 Elsevier B.V. All rights reserved.

Spectroscopic studies of model photo-receptors: validation of a nanosecond time-resolved micro-spectrophotometer design using photoactive yellow protein and α-phycoerythrocyanin.

PubMed

Purwar, Namrta; Tenboer, Jason; Tripathi, Shailesh; Schmidt, Marius

2013-09-13

Time-resolved spectroscopic experiments have been performed with protein in solution and in crystalline form using a newly designed microspectrophotometer. The time-resolution of these experiments can be as good as two nanoseconds (ns), which is the minimal response time of the image intensifier used. With the current setup, the effective time-resolution is about seven ns, determined mainly by the pulse duration of the nanosecond laser. The amount of protein required is small, on the order of 100 nanograms. Bleaching, which is an undesirable effect common to photoreceptor proteins, is minimized by using a millisecond shutter to avoid extensive exposure to the probing light. We investigate two model photoreceptors, photoactive yellow protein (PYP), and α-phycoerythrocyanin (α-PEC), on different time scales and at different temperatures. Relaxation times obtained from kinetic time-series of difference absorption spectra collected from PYP are consistent with previous results. The comparison with these results validates the capability of this spectrophotometer to deliver high quality time-resolved absorption spectra.

Evaluation of toxic agent effects on lung cells by fiber evanescent wave spectroscopy.

PubMed

Lucas, Pierre; Le Coq, David; Juncker, Christophe; Collier, Jayne; Boesewetter, Dianne E; Boussard-Plédel, Catherine; Bureau, Bruno; Riley, Mark R

2005-01-01

Biochemical changes in living cells are detected using a fiber probe system composed of a single chalcogenide fiber acting as both the sensor and transmission line for infrared optical signals. The signal is collected via evanescent wave absorption along the tapered sensing zone of the fiber. We spectroscopically monitored the effects of the surfactant Triton X-100, which serves as a toxic agent simulant on a transformed human lung carcinoma type II epithelial cell line (A549). We observe spectral changes between 2800-3000 cm(-1) in four absorptions bands, which are assigned to hydrocarbon vibrations of methylene and methyl groups in membrane lipids. Comparison of fiber and transmission spectra shows that the present technique allows one to locally probe the cell plasma membrane in the lipid spectral region. These optical responses are correlated with cellular metabolic activity measurements and LDH (lactate dehydrogenase) release assays that indicate a loss of cellular function and membrane integrity as would be expected in response to the membrane solubilizing Triton. The spectroscopic technique shows a significantly greater detection resolution in time and concentration.

The development and evaluation of airborne in situ N2O and CH4 sampling using a Quantum Cascade Laser Absorption Spectrometer (QCLAS)

NASA Astrophysics Data System (ADS)

Pitt, Joseph; Le Breton, Michael; Allen, Grant; Percival, Carl; Gallagher, Martin; Bauguitte, Stephane; O'Shea, Sebastian; Muller, Jennifer; Zahniser, Mark; Pyle, John; Palmer, Paul

2016-04-01

Spectroscopic measurements of atmospheric N2O and CH4 mole fractions were made on board the FAAM (Facility for Airborne Atmospheric Measurements) large Atmospheric Research Aircraft. We evaluate the performance of the mid-IR continuous wave Aerodyne Research Inc. Quantum Cascade Laser Absorption Spectrometer (QCLAS) employed over 17 flights conducted during summer 2014. Two different methods of correcting for the influence of water vapour on the spectroscopic retrievals are compared and evaluated. Test flight data demonstrating the sensitivity of the instrument to changes in cabin pressure is presented, and a new in-flight calibration procedure to account for this issue is described and assessed. Total 1σ uncertainties of 1.81 ppb for CH4 and 0.35 ppb for N2O are derived. We report a mean difference in 1 Hz CH4 mole fraction of 2.05 ppb (1σ = 5.85 ppb) between in-flight measurements made using the QCLAS and simultaneous measurements using a previously characterised Los Gatos Research Fast Greenhouse Gas Analyser (FGGA).

The development and evaluation of airborne in situ N2O and CH4 sampling using a Quantum Cascade Laser Absorption Spectrometer (QCLAS)

NASA Astrophysics Data System (ADS)

Pitt, J. R.; Le Breton, M. R.; Allen, G.; Percival, C.; Gallagher, M. W.; Bauguitte, S.; O'Shea, S.; Muller, J.; Zahniser, M. S.; Pyle, J. A.; Palmer, P. I.

2015-12-01

Spectroscopic measurements of atmospheric N2O and CH4 mole fractions were made on board the FAAM (Facility for Airborne Atmospheric Measurements) large Atmospheric Research Aircraft. We evaluate the performance of the mid-IR continuous wave Aerodyne Research Inc. Quantum Cascade Laser Absorption Spectrometer (QCLAS) employed over 17 flights conducted during summer 2014. Two different methods of correcting for the influence of water vapour on the spectroscopic retrievals are compared and evaluated. Test flight data demonstrating the sensitivity of the instrument to changes in cabin pressure is presented, and a new in-flight calibration procedure to account for this issue is described and assessed. Total 1σ uncertainties of 1.81 ppb for CH4 and 0.35 ppb for N2O are derived. We report a mean difference in 1 Hz CH4 mole fraction of 2.05 ppb (1σ = 5.85 ppb) between in-flight measurements made using the QCLAS and simultaneous measurements using a previously characterised Los Gatos Research Fast Greenhouse Gas Analyser (FGGA).

Accretion and outflow activity on the late phases of pre-main-sequence evolution. The case of RZ Piscium

NASA Astrophysics Data System (ADS)

Potravnov, I. S.; Mkrtichian, D. E.; Grinin, V. P.; Ilyin, I. V.; Shakhovskoy, D. N.

2017-03-01

RZ Psc is an isolated high-latitude post-T Tauri star that demonstrates a UX Ori-type photometric activity. The star shows very weak spectroscopic signatures of accretion, but at the same time possesses the unusual footprints of the wind in Na I D lines. In the present work we investigate new spectroscopic observations of RZ Psc obtained in 2014 during two observation runs. We found variable blueshifted absorption components (BACs) in lines of the other alcali metals, K I 7699 Å and Ca II IR triplet. We also confirmed the presence of a weak emission component in the Hα line, which allowed us to estimate the mass accretion rate on the star as Ṁ ≤ 7 × 10-12M⊙ yr-1. We could not reveal any clear periodicity in the appearance of BACs in sodium lines. Nevertheless, the exact coincidence of the structure and velocities of the Na I D absorptions observed with the interval of about one year suggests that such a periodicity should exist.

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.

H2O absorption spectroscopy for determination of temperature and H2O mole fraction in high-temperature particle synthesis systems.

PubMed

Torek, Paul V; Hall, David L; Miller, Tiffany A; Wooldridge, Margaret S

2002-04-20

Water absorption spectroscopy has been successfully demonstrated as a sensitive and accurate means for in situ determination of temperature and H2O mole fraction in silica (SiO2) particle-forming flames. Frequency modulation of near-infrared emission from a semiconductor diode laser was used to obtain multiple line-shape profiles of H2O rovibrational (v1 + v3) transitions in the 7170-7185-cm(-1) region. Temperature was determined by the relative peak height ratios, and XH2O was determined by use of the line-shape profiles. Measurements were made in the multiphase regions of silane/hydrogen/oxygen/ argon flames to verify the applicability of the diagnostic approach to combustion synthesis systems with high particle loadings. A range of equivalence ratios was studied (phi = 0.47 - 2.15). The results were compared with flames where no silane was present and with adiabatic equilibrium calculations. The spectroscopic results for temperature were in good agreement with thermocouple measurements, and the qualitative trends as a function of the equivalence ratio were in good agreement with the equilibrium predictions. The determinations for water mole fraction were in good agreement with theoretical predictions but were sensitive to the spectroscopic model parameters used to describe collisional broadening. Water absorption spectroscopy has substantial potential as a valuable and practical technology for both research and production combustion synthesis facilities.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

A new concept of efficient therapeutic drug monitoring using the high-resolution continuum source absorption spectrometry and the surface enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Xing, Yanlong; Fuss, Harald; Lademann, Jürgen; Huang, Mao Dong; Becker-Ross, Helmut; Florek, Stefan; Patzelt, Alexa; Meinke, Martina C.; Jung, Sora; Esser, Norbert

2018-04-01

In this study, a new therapeutic drug monitoring approach has been tested based on the combination of CaF molecular absorption using high-resolution continuum source absorption spectrometry (HR-CSAS) and surface enhanced Raman spectroscopy (SERS). HR-CSAS with mini graphite tube was successfully tested for clinical therapeutic drug monitoring of the fluorine-containing drug capecitabine in sweat samples of cancer patients: It showed advantageous features of high selectivity (no interference from Cl), high sensitivity (characteristic mass of 0.1 ng at CaF 583.069 nm), low sample consumption (down to 30 nL) and fast measurement (no sample pretreatment and less than 1 min of responding time) in tracing the fluorine signal out of capecitabine. However, this technique has the disadvantage of the total loss of the drug's structure information after burning the sample at very high temperature. Therefore, a new concept of combining HR-CSAS with a non-destructive spectroscopic method (SERS) was proposed for the sensitive sensing and specific identification of capecitabine. We tested and succeed in obtaining the molecular characteristics of the metabolite of capecitabine (named 5-fluorouracil) by the non-destructive SERS technique. With the results shown in this work, it is demonstrated that the combined spectroscopic technique of HR-CSAS and SERS will be very useful in efficient therapeutic drug monitoring in the future.

Fingerprinting malathion vapor: a simulant for VX nerve agent

NASA Astrophysics Data System (ADS)

Song, Renbo; Ding, Yujie J.; Zotova, Ioulia B.

2008-04-01

Being motivated by the possibility of fingerprinting and detecting VX nerve agent, we have investigated its stimulant, i.e. malathion vapor, which is less toxic and commercially available, in the far-infrared/THz transition region and THz frequency range. Such a spectroscopic study was carried out by using Fourier transform infrared spectroscopy (FTIR). Our intention is to obtain a specific spectroscopic signature of VX nerve agent as a chemical warfare agent. Following our experimental result, we have successfully observed eleven new absorption peaks from malathion vapor in the spectral ranges from 15 cm -1 to 68 cm -1 and from 75 cm -1 to 640 cm -1. Specifically, in the far-infrared/THz transition region, we have observed eight peaks and whereas in the THz region we have identified three relatively weak transition peaks. In addition, we have investigated the dependence of the absorption spectra on temperature in the range from room temperature to 60°C. In both of the frequency ranges, we have found that absorption coefficients significantly increase with increasing temperature. By comparing the transition peaks in the two frequency ranges, we have concluded that the frequency range of 400-640cm -1 is an optimal range for fingerprinting this chemical specie. We have designated two peaks for effectively and accurately identifying the VX nerve agents and one peak for differentiating between malathion and VX nerve agent.

Spectroscopic and molecular modeling study on the separate and simultaneous bindings of alprazolam and fluoxetine hydrochloride to human serum albumin (HSA): With the aim of the drug interactions probing

NASA Astrophysics Data System (ADS)

Dangkoob, Faeze; Housaindokht, Mohmmad Reza; Asoodeh, Ahmad; Rajabi, Omid; Rouhbakhsh Zaeri, Zeinab; Verdian Doghaei, Asma

2015-02-01

The objective of the present research is to study the interaction of separate and simultaneous of alprazolam (ALP) and fluoxetine hydrochloride (FLX) with human serum albumin (HSA) in phosphate buffer (pH 7.4) using different kinds of spectroscopic, cyclic voltammetry and molecular modeling techniques. The absorbance spectra of protein, drugs and protein-drug showed complex formation between the drugs and HSA. Fluorescence analysis demonstrated that ALP and FLX could quench the fluorescence spectrum of HSA and demonstrated the conformational change of HSA in the presence of both drugs. Also, fluorescence quenching mechanism of HSA-drug complexes both separately and simultaneously was suggested as static quenching. The analysis of UV absorption data and the fluorescence quenching of HSA in the binary and ternary systems showed that FLX decreased the binding affinity between ALP and HSA. On the contrary, ALP increased the binding affinity of FLX and HSA. The results of synchronous fluorescence and three-dimensional fluorescence spectra indicated that the binding of drugs to HSA would modify the microenvironment around the Trp and Tyr residues and the conformation of HSA. The distances between Trp residue and the binding sites of the drugs were estimated according to the Förster theory, and it was demonstrated that non-radiative energy transfer from HSA to the drugs occurred with a high probability. Moreover, according to CV measurements, the decrease of peak current in the cyclic voltammogram of the both drugs in the presence of HSA revealed that they interacted with albumin and binding constants were calculated for binary systems which were in agreement with the binding constants obtained from UV absorption and fluorescence spectroscopy. The prediction of the best binding sites of ALP and FLX in binary and ternary systems in molecular modeling approach was done using of Gibbs free energy.

Spectroscopic and molecular modeling study on the separate and simultaneous bindings of alprazolam and fluoxetine hydrochloride to human serum albumin (HSA): with the aim of the drug interactions probing.

PubMed

Dangkoob, Faeze; Housaindokht, Mohmmad Reza; Asoodeh, Ahmad; Rajabi, Omid; Rouhbakhsh Zaeri, Zeinab; Verdian Doghaei, Asma

2015-02-25

The objective of the present research is to study the interaction of separate and simultaneous of alprazolam (ALP) and fluoxetine hydrochloride (FLX) with human serum albumin (HSA) in phosphate buffer (pH 7.4) using different kinds of spectroscopic, cyclic voltammetry and molecular modeling techniques. The absorbance spectra of protein, drugs and protein-drug showed complex formation between the drugs and HSA. Fluorescence analysis demonstrated that ALP and FLX could quench the fluorescence spectrum of HSA and demonstrated the conformational change of HSA in the presence of both drugs. Also, fluorescence quenching mechanism of HSA-drug complexes both separately and simultaneously was suggested as static quenching. The analysis of UV absorption data and the fluorescence quenching of HSA in the binary and ternary systems showed that FLX decreased the binding affinity between ALP and HSA. On the contrary, ALP increased the binding affinity of FLX and HSA. The results of synchronous fluorescence and three-dimensional fluorescence spectra indicated that the binding of drugs to HSA would modify the microenvironment around the Trp and Tyr residues and the conformation of HSA. The distances between Trp residue and the binding sites of the drugs were estimated according to the Förster theory, and it was demonstrated that non-radiative energy transfer from HSA to the drugs occurred with a high probability. Moreover, according to CV measurements, the decrease of peak current in the cyclic voltammogram of the both drugs in the presence of HSA revealed that they interacted with albumin and binding constants were calculated for binary systems which were in agreement with the binding constants obtained from UV absorption and fluorescence spectroscopy. The prediction of the best binding sites of ALP and FLX in binary and ternary systems in molecular modeling approach was done using of Gibbs free energy. Copyright © 2014 Elsevier B.V. All rights reserved.

Near-infrared spectra of the Martian surface: Reading between the lines

NASA Technical Reports Server (NTRS)

Crisp, D.; Bell, J. F., III

1993-01-01

Moderate-resolution near-infrared (NIR) spectra of Mars have been widely used in studies of the Martian surface because many candidate surface materials have distinctive absorption features at these wavelengths. Recent advances in NIR detector technology and instrumentation have also encouraged studies in this spectral region. The use of moderate spectral resolution has often been justified for NIR surface observations because the spectral features produced by most surface materials are relatively broad, and easily discriminated at this resolution. In spite of this, NIR spectra of Mars are usually very difficult to interpret quantitatively. One problem is that NIR surface absorption features are often only a few percent deep, requiring observations with great signal-to-noise ratios. A more significant problem is that gases in the Martian atmosphere contribute numerous absorption features at these wavelengths. Ground-based observers must also contend with variable absorption by several gases in the Earth's atmosphere (H2O, CO2, O3, N2O, CH4, O2). The strong CO2 bands near 1.4, 1.6, 2.0, 2.7, 4.3, and 4.8 micrometers largely preclude the analysis of surface spectral features at these wavelengths. Martian atmospheric water vapor also contributes significant absorption near 1.33, 1.88, and 2.7 micrometers, but water vapor in the Earth's atmosphere poses a much larger problem to ground-based studies of these spectral regions. The third most important NIR absorber in the Martian atmosphere is CO. This gas absorbs most strongly in the relatively-transparent spectral windows near 4.6 and 2.3 micrometers. It also produces 1-10 percent absorption in the solar spectrum at these NIR wavelengths. This solar CO absorption cannot be adequately removed by dividing the Martian spectrum by that of a star, as is commonly done to calibrate ground-based spectroscopic observations, because most stars do not have identical amounts of CO absorption in their spectra. Here, we describe tow effective methods for eliminating contamination of Martian surface spectra by absorption in the solar, terrestrial, and Martian atmospheres. Both methods involve the use of very-high-resolution spectra that completely resolve the narrow atmospheric absorption lines.

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.

Wide-band 'black silicon' with atomic layer deposited NbN.

PubMed

Isakov, Kirill; Perros, Alexander Pyymaki; Shah, Ali; Lipsanen, Harri

2018-08-17

Antireflection surfaces are often utilized in optical components to reduce undesired reflection and increase absorption. We report on black silicon (b-Si) with dramatically enhanced absorption over a broad wavelength range (250-2500 nm) achieved by applying a 10-15 nm conformal coating of NbN with atomic layer deposition (ALD). The improvement is especially pronounced in the near infrared (NIR) range of 1100-2500 nm where absorption is increased by >90%. A significant increase of absorption is also observed over the ultraviolet range of 200-400 nm. Preceding NbN deposition with a nanostructured ALD Al 2 O 3 (n-Al 2 O 3 ) coating to enhance the NbN texture was also examined. Such texturing further improves absorption in the NIR, especially at longer wavelengths, strong absorption up to 4-5 μm wavelengths has been attested. For comparison, double side polished silicon and sapphire coated with 10 nm thick NbN exhibited absorption of only ∼55% in the NIR range of 1100-2500 nm. The results suggest a positive correlation between the surface area of NbN coating and optical absorption. Based on the wide-band absorption, the presented NbN-coated b-Si may be an attractive candidate for use in e.g. spectroscopic systems, infrared microbolometers.

Optical properties of quasi-tetragonal BiFeO3 thin films

NASA Astrophysics Data System (ADS)

Chen, P.; Podraza, N. J.; Xu, X. S.; Melville, A.; Vlahos, E.; Gopalan, V.; Ramesh, R.; Schlom, D. G.; Musfeldt, J. L.

2010-03-01

Optical transmission spectroscopy and spectroscopic ellipsometry were used to extract the optical properties of an epitaxially grown quasi-tetragonal BiFeO3 thin film in the near infrared to near ultraviolet range. The absorption spectrum is overall blue shifted compared with that of rhombohedral BiFeO3, with an absorption onset near 2.25 eV, a direct 3.1 eV band gap, and charge transfer excitations that are ˜0.4 eV higher than those of the rhombohedral counterpart. We interpret these results in terms of structural strain and local symmetry breaking.

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

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.

Towards non-invasive in vivo measurements of nanoparticle concentrations using 3D optoacoustic tomography

NASA Astrophysics Data System (ADS)

Tsyboulski, Dmitri; Liopo, Anton; Su, Richard; Ermilov, Sergei; Bachilo, Sergei; Weisman, R. Bruce; Oraevsky, Alexander A.

2013-03-01

In this report, we demonstrate the feasibility of using optoacoustic tomography for deducing biodistributions of nanoparticles in animal models. The redistribution of single-walled carbon nanotubes (SWCNTs) was visualized in living mice. Nanoparticle concentrations in harvested organs were measured spectroscopically using the intrinsic optical absorption and fluorescence of SWCNTs. Observed increases in optoacoustic signal brightness in tissues were compared with increases in optical absorptivity coefficients caused by SWCNT accumulation. The methodology presented in this report paves the way for measuring concentrations of optically absorbing agents in small animals using optoacoustic tomography.

Part 1: Synthesis and visible absorption spectra of some new monoazo dyes derived from ethyl 2-amino-4-(4";-substitutedphenyl)thiophenes

NASA Astrophysics Data System (ADS)

Babür, Banu; Ertan, Nermin

2014-10-01

Series of monoazo dyes from some ethyl 2-amino-4-(4";-substitutedphenyl) thiophenes were prepared and characterized. The structure of the substances was confirmed by FT-IR, 1H NMR and mass spectroscopic techniques. The relationship among the structure of the dyes, their absorption characteristics and the solvatochromic and halochromic behaviors of the dyes were investigated. Introduction of electron-accepting substituent into the diazo moiety results in large bathochromic shifts in all solvents used. The dyes exhibited positive solvatochromism and their solvatochromic properties were discussed in relation to tautomerism.

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).

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.

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.

Using a Weak CN Spectral Feature as a Marker for Massive AGB Stars in the Andromeda Galaxy

NASA Astrophysics Data System (ADS)

Guhathakurta, Puragra; Kamath, Anika; Sales, Alyssa; Sarukkai, Atmika; Hays, Jon; PHAT Collaboration; SPLASH Collaboration

2017-01-01

The Panchromatic Hubble Andromeda Treasury (PHAT) survey has produced six-filter photometry at near-ultraviolet, optical and nearly infrared wavelengths (F275W, F336W, F475W, F814W, F110W and F160W) for over 100 million stars in the disk of the of the Andromeda galaxy (M31). As part of the Spectroscopic and Photometric Landscape of Andromeda's Stellar Halo (SPLASH) survey, medium resolution (R ~ 2000) spectra covering the wavelength range 4500-9500A were obtained for over 5000 relatively bright stars from the PHAT source catalog using the Keck II 10-meter telescope and DEIMOS spectrograph. While searching for carbon stars in the spectroscopic data set, we discovered a rare population of stars that show a weak CN spectral absorption feature at ~7900A (much weaker than the CN feature in typical carbon stars) along with other spectral absorption features like TiO and the Ca triplet that are generally not present/visible in carbon star spectra but that are typical for normal stars with oxygen rich atmospheres. These 150 or so "weak CN" stars appear to be fairly localized in six-filter space (i.e., in various color-color and color-magnitude diagrams) but are generally offset from carbon stars. Comparison to PARSEC model stellar tracks indicates that these weak CN stars are probably massive (5-10 Msun) asymptotic giant branch (AGB) stars in a relatively short-lived core helium burning phase of their evolution. Careful spectroscopic analysis indicates that the details of the CN spectral feature are about 3-4x weaker in weak CN stars than in carbon stars. The kinematics of weak CN stars are similar to those of other young stars (e.g., massive main sequence stars) and reflect the well ordered rotation of M31's disk.This research project is funded in part by NASA/STScI and the National Science Foundation. Much of this work was carried out by high school students and undergraduates under the auspices of the Science Internship Program and LAMAT program at the University of California Santa Cruz.

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 values, demonstrating effective removal of interfering species with no isotopic fractionation during the pyrolysis. Tests of water spiked quantitatively show the MPT is most effective at removing interferences up to 1 % v/v. This level is typical for plant extracts and interstitial waters, i.e. the majority of natural samples that suffer from spectral interference.

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.

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.

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

Combination of multi-scale and multi-edge X-ray spectroscopy for investigating the products obtained from the interaction between kaolinite and metallic iron in anoxic conditions at 90 °C

NASA Astrophysics Data System (ADS)

Rivard, Camille; Montargès-Pelletier, Emmanuelle; Vantelon, Delphine; Pelletier, Manuel; Karunakaran, Chithra; Michot, Laurent J.; Villieras, Frédéric; Michau, Nicolas

2013-02-01

In the context of radioactive waste repository in geological formation, kaolinite-metallic iron interaction in chlorine solution was conducted in batch experiments, under anoxic conditions at 90 °C during 9 months. After a mineralogical characterization at a global scale, products were analyzed at the micrometer and nanometer scales by X-ray absorption spectroscopic techniques (XAS and STXM). Absorption at Al, Si and Fe edges was investigated to have a complete overview of the distribution and status of constituting elements. Whereas Si K-edge results do not evidence significant evolution of silicon status, investigations at Al K-edge and Fe L-edges demonstrate variations at aggregate and particle scales of IVAl:VIAl and Fe2+:Fe3+ ratios. Spectroscopic data evidence the systematic crystallization of Fe-serpentines onto the remaining particles of kaolinite and the absence of pure species (kaolinite or Fe-serpentines). Combination of spatially resolved spectroscopic analyses and TEM-EDXS elemental distribution aims to calculate unit cell formulae of Fe-serpentines layers and abundance of each species in mixed particles. For most of the investigated particles, results reveal that the variations of particles composition are directly linked to the relative contributions of kaolinite and Fe-berthierine in mixed particles. However, for some particles, microscale investigations evidence crystallization of two other Fe-serpentines species, devoid of aluminum, cronstedtite and greenalite.

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.

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.

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

NASA Technical Reports Server (NTRS)

Mitchell, B. Greg

2000-01-01

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

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 absorbers and peaks at υ ≈ 1500 km s-1. This peak velocity is lower than the value of 2000 km s-1 found in statistical analysis of C iv absorbers.

Recovering the systemic redshift of galaxies from their Lyman-alpha line profile

NASA Astrophysics Data System (ADS)

Verhamme, A.; Garel, T.; Ventou, E.; Contini, T.; Bouché, N.; Herenz, E. C.; Richard, J.; Bacon, R.; Schmidt, K. B.; Maseda, M.; Marino, R. A.; Brinchmann, J.; Cantalupo, S.; Caruana, J.; Clément, B.; Diener, C.; Drake, A. B.; Hashimoto, T.; Inami, H.; Kerutt, J.; Kollatschny, W.; Leclercq, F.; Patrício, V.; Schaye, J.; Wisotzki, L.; Zabl, J.

2018-04-01

The Lyman alpha (Lyα) line of Hydrogen is a prominent feature in the spectra of star-forming galaxies, usually redshifted by a few hundreds of km s-1 compared to the systemic redshift. This large offset hampers follow-up surveys, galaxy pair statistics and correlations with quasar absorption lines when only Lyα is available. We propose diagnostics that can be used to recover the systemic redshift directly from the properties of the Lyα line profile. We use spectroscopic observations of Lyman-Alpha Emitters (LAEs) for which a precise measurement of the systemic redshift is available. Our sample contains 13 sources detected between z ≈ 3 and z ≈ 6 as part of various Multi Unit Spectroscopic Explorer (MUSE) Guaranteed Time Observations (GTO). We also include a compilation of spectroscopic Lyα data from the literature spanning a wide redshift range (z ≈ 0 - 8). First, restricting our analysis to double-peaked Lyα spectra, we find a tight correlation between the velocity offset of the red peak with respect to the systemic redshift, V_peak^red, and the separation of the peaks. Secondly, we find a correlation between V_peak^red and the full width at half maximum of the Lyα line. Fitting formulas, to estimate systemic redshifts of galaxies with an accuracy of ≤100 km s-1 when only the Lyα emission line is available, are given for the two methods.

Supernova 2010ev: A reddened high velocity gradient type Ia supernova

NASA Astrophysics Data System (ADS)

Gutiérrez, Claudia P.; González-Gaitán, Santiago; Folatelli, Gastón; Pignata, Giuliano; Anderson, Joseph P.; Hamuy, Mario; Morrell, Nidia; Stritzinger, Maximilian; Taubenberger, Stefan; Bufano, Filomena; Olivares E., Felipe; Haislip, Joshua B.; Reichart, Daniel E.

2016-05-01

Aims: We present and study the spectroscopic and photometric evolution of the type Ia supernova (SN Ia) 2010ev. Methods: We obtain and analyze multiband optical light curves and optical/near-infrared spectroscopy at low and medium resolution spanning -7 days to +300 days from the B-band maximum. Results: A photometric analysis shows that SN 2010ev is a SN Ia of normal brightness with a light-curve shape of Δm15(B) = 1.12 ± 0.02 and a stretch s = 0.94 ± 0.01 suffering significant reddening. From photometric and spectroscopic analysis, we deduce a color excess of E(B - V) = 0.25 ± 0.05 and a reddening law of Rv = 1.54 ± 0.65. Spectroscopically, SN 2010ev belongs to the broad-line SN Ia group, showing stronger than average Si IIλ6355 absorption features. We also find that SN 2010ev is a high velocity gradient SN with v˙Si = 164 ± 7 km s-1 d-1. The photometric and spectral comparison with other supernovae shows that SN 2010ev has similar colors and velocities to SN 2002bo and SN 2002dj. The analysis of the nebular spectra indicates that the [Fe II]λ7155 and [Ni II]λ7378 lines are redshifted, as expected for a high velocity gradient supernova. All these common intrinsic and extrinsic properties of the high velocity gradient (HVG) group are different from the low velocity gradient (LVG) normal SN Ia population and suggest significant variety in SN Ia explosions. This paper includes data gathered with the Du Pont Telescope at Las Campanas Observatory, Chile; and the Gemini Observatory, Cerro Pachon, Chile (Gemini Program GS-2010A-Q-14). Based on observations collected at the European Organisation for Astronomical Research in the Southern Hemisphere, Chile (ESO Programme 085.D-0577).

Investigation of Water Absorption and Diffusion in Microparticles Containing Xylitol to Provide a Cooling Effect by Thermal Analysis

NASA Astrophysics Data System (ADS)

Salaün, F.; Bedek, G.; Devaux, E.; Dupont, D.; Deranton, D.

2009-08-01

Polyurethane microparticles containing xylitol as a sweat sensor system were prepared by interfacial polymerization. The structural and thermal properties of the resultant microparticles were studied. The surface morphology and chemical structure of microparticles were investigated using an optical microscope (OM) and a Fourier-transform infrared spectroscope (FTIR), respectively. The thermal properties of samples were investigated by thermogravimetric analysis (TGA) and by differential scanning calorimetry (DSC). Thus, two types of microparticles were synthesized by varying the percentage of monomers introduced. The obtained morphology is directly related to the synthesis conditions. DSC analysis indicated that the mass content of crystalline xylitol was up to 63.8 %, which resulted in a high enthalpy of dilution of 127.7 J · g-1. Furthermore, the water release rate monitored by TGA analysis was found to be faster from the microparticles than from raw xylitol. Thus, the microparticles could be applied for thermal energy storage and moisture sensor enhancement.

Observations of the peculiar object MWC 560 in outburst

NASA Technical Reports Server (NTRS)

Michalitsianos, A. G.; Maran, S. P.; Oliversen, R. J.; Bopp, B.; Kontizas, E.

1991-01-01

The results of ultraviolet spectroscopy, photoelectric photometry, and supplemental high-resolution H(alpha) spectroscopy of a photometric outburst of MWC 560 are discussed. Ultraviolet spectra are shown to be consistent with the ejection of an optically thick shell that produced strong absorption blends of Fe II and Cr II. The velocities reported exceed by far those previously found in symbiotic stars or recurrent novas. In addition to the variable high-velocity system of broad absorption features, a relatively stable system of Mg II, Mg I, Fe II, Cr II, and other ionic absorptions is observed. It is pointed out that the spectroscopic phenomena in MWC 560 resemble those found in XX Ophiuchi, but the velocities in the MWC 560 are an order of magnitude higher than those found in XX Oph.

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.

Designing an anion-functionalized fluorescent ionic liquid as an efficient and reversible turn-off sensor for detecting SO2.

PubMed

Che, Siying; Dao, Rina; Zhang, Weidong; Lv, Xiaoyu; Li, Haoran; Wang, Congmin

2017-03-30

A novel anion-functionalized fluorescent ionic liquid was designed and prepared, which was capable of capturing sulphur dioxide with high capacity and could also be used as a good colorimetric and fluorescent SO 2 sensor. Compared to conventional fluorescent sensors, this fluorescent ionic liquid did not undergo aggregation-caused quenching or aggregation-induced emission, and the fluorescence was quenched when exposed to SO 2 , and the fluorescence would quench when exposed to SO 2 . The experimental absorption, spectroscopic investigation, and quantum chemical calculations indicated that the quenching of the fluorescence originated from SO 2 physical absorption, not chemical absorption. Furthermore, this fluorescent ionic liquid exhibited high selectivity, good quantification, and excellent reversibility for SO 2 detection, and showed potential for an excellent liquid sensor.

0.Measurements of H216O Linestrengths and Air-Induced Broadenings and Shifts in the 815-nm Spectral Region

NASA Technical Reports Server (NTRS)

Ponsardin, Patrick L.; Browell, Edward V.

1997-01-01

The linestrengths for 40 absorption lines of H2 16-O water vapor that were located between 813 and 820 nm were measured; most of these lines were selected for their potential usefulness in laser remote measurements of atmospheric humidity using the differential absorption lidar technique. The air-induced pressure-broadening coefficients were also measured for 32 of these lines and the air-induced pressure shift coefficients were measured for 29 lines. These spectroscopic parameters were derived from spectra obtained with an AlGaAs diode laser and two long-path absorption cells. Collisional narrowing effects were observed and were accurately described by a Galatry profile. Comparisons were made with previous experimental work or theoretical calculations as available.

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.

In situ XANES and EXAFS Analysis of Redox Active Fe Center Ionic Liquids

DOE PAGES

Apblett, Christopher A.; Stewart, David M.; Fryer, Robert T.; ...

2015-10-23

We apply in situ X-Ray Absorption Near Edge Spectroscopy (XANES) and Extended X-Ray Absorption Fine Structure (EXAFS) techniques to a metal center ionic liquid undergoing oxidation and reduction in a three electrode spectroscopic cell. Furthermore, the determination of the extent of reduction under negative bias on the working electrode and the extent of oxidation are determined after pulse voltammetry to quiescence. While the ionic liquid undergoes full oxidation, it undergoes only partial reduction, likely due to transport issues on the timescale of the experiment. Nearest neighbor Fe-O distances in the fully oxidized state match well to expected values for similarlymore » coordinated solids, but reduction does not result in an extension of the Fe-O bond length, as would be expected from comparisons to the solid phase. Instead, little change in bond length is observed. Finally, we suggest that this may be due to a more complex interaction between the monodentate ligands of the metal center anion and the surrounding charge cloud, rather than straightforward electrostatics between the metal center and the nearest neighbor grouping.« less

Structural and optical studies of hydrothermally synthesized MoS{sub 2} nanostructures

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

Chacko, Levna; Swetha, A. K.; Aneesh, P. M., E-mail: aneeshpm@cukerala.ac.in

2016-05-06

Transition-metal dichalcogenides like molybdenum disulphide have intrigued intensive interest as two-dimensional (2D) materials beyond extensively studied graphene due to their unique electronic and optical properties. Here we report the hydrothermal synthesis of MoS{sub 2} nanostructures without the addition of any surfactants. The structural and optical properties of the synthesized samples were characterized by various techniques, including X-ray diffraction (XRD), UV-Vis absorption, photoluminescence (PL), and Raman analysis. XRD and Raman spectroscopic studies confirm the formation of hexagonal phase and well ordered stacking of S-Mo-S layers. The increased lattice parameters of MoS{sub 2} samples are due to the stress or strain inducedmore » bending and folding of the layers. The synthesized MoS{sub 2} nanostructures shows a large optical absorption in 300-700 nm region and strong luminescence at 640 nm. In addition, the optical results demonstrates the quantum confinement in layered d-electron material MoS{sub 2} that can lead to engineer its various properties for electronic and optoelectronic applications.« less

Optical parameters of Ge15Sb5Se80 and Ge15Sb5Te80 from ellipsometric measurements

NASA Astrophysics Data System (ADS)

Abdel-Wahab, F.; Ashraf, I. M.; Alomairy, S. E.

2018-02-01

The optical properties of Ge15Sb5Se80 (GSS) and Ge15Sb5Te80 (GST) films prepared by thermal evaporation method were investigated in the photon energy range from 0.9 eV to 5 eV by using a variable-angle spectroscopic ellipsometer. Combinations of multiple Gaussian, and Tauc-Lorentz or Cody-Lorentz dispersion functions are used to fit the experimental data. The models' parameters (Lorentz oscillator amplitude, resonance energy, oscillator width, optical band gap, and Urbach energy) of both GSS and GST films were calculated. Refractive indices and extinction coefficients of the films were determined. Analysis of the absorption coefficient shows that the optical absorption edge of GSS and GST films to be 1.6 eV and 0.89 eV, respectively. Manca's relation based on mean bond energy and the bond statistics of chemically ordered model (COM) and random covalent network model (CRNM) is applied for the estimation of the optical band gap (Eg) of the investigated films. A good agreement between experimental and calculated Eg is obtained.

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.

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.

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.

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.