Calculation and Comparative Analysis of the IR Spectra of Homobrassinolide and (22S,23S)-Homobrassinolide

NASA Astrophysics Data System (ADS)

Andrianov, V. M.; Korolevich, M. V.

2015-09-01

Normal vibrational frequencies and absolute IR band intensities of the biologically active steroid phytohormones homobrassinolide and (22S,23S)-homobrassinolide were calculated in the framework of an original approach that combined classical analysis of normal modes using molecular mechanics with quantum-chemical estimation of the absolute intensities. IR absorption bands were interpreted based on a comparison of the experimental and theoretical absorption spectra. The impact of structural differences in the side chains of these molecules on the formation of their IR spectra in the region 1500-950 cm -1 was estimated.

[Preparation and spectral analysis of a new type of blue light-emitting material delta-Alq3].

PubMed

Wang, Hua; Hao, Yu-ying; Gao, Zhi-xiang; Zhou, He-feng; Xu, Bing-she

2006-10-01

In the present article, delta-Alq3, a new type of blue light-emitting material, was synthesized and investigated by IR spectra, XRD spectra, UV-Vis absorption spectra, photoluminescence (PL) spectra, and electroluminescence (EL) spectra. The relationship between molecular spatial structure and spectral characteristics was studied by the spectral analysis of delta-Alq3 and alpha-Alq3. Results show that a new phase of Alq3 (delta-Alq3) can be obtained by vacuum heating alpha-Alq3, and the molecular spatial structure of alpha-Alq3 changes during the vacuum heating. The molecular spatial structure of delta-Alq3 lacks symmetry compared to alpha-Alq3. This transformation can reduce the electron cloud density on phenoxide of Alq3 and weaken the intermolecular conjugated interaction between adjacent Alq3 molecules. Hence, the pi--pi* electron transition absorption peak of delta-Alq3 shifts toward short wavelength in UV-Vis absorption spectra, and the maximum emission peak of delta-Alq3 (lamda max = 480 nm) blue-shifts by 35 nm compared with that of alpha-Alq3 (lamda max = 515 nm) in PL spectra. The maximum emission peaks of delta-Alq3 and alpha-Alq3 are all at 520 nm in EL spectra.

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera.

PubMed

Wan, Yuhang; Carlson, John A; Kesler, Benjamin A; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A; Lim, Sung Jun; Smith, Andrew M; Dallesasse, John M; Cunningham, Brian T

2016-07-08

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid's absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics.

[Identification of different Citrus sinensis (L.) Osbeck trees varieties using Fourier transform infrared spectroscopy and hierarchical cluster analysis].

PubMed

Yi, Shi-Lai; Deng, Lie; He, Shao-Lan; Shi, You-Ming; Zheng, Yong-Qiang; Lu, Qiang; Xie, Rang-Jin; Wei, Xian-Guoi; Li, Song-Wei; Jian, Shui-Xian

2012-11-01

Researched on diversity of the spring leaf samples of seven different Citrus sinensis (L.) Osbeck varieties by Fourier transform infrared (FTIR) spectroscopy technology, the results showed that the Fourier transform infrared spectra of seven varieties leaves was composited by the absorption band of cellulose and polysaccharide mainly, the wave number of characteristics absorption peaks were similar at their FTIR spectra. However, there were some differences in shape of peaks and relatively absorption intensity. The conspicuous difference was presented at the region between 1 500 and 700 cm(-1) by second derivative spectra. Through the hierarchical cluster analysis (HCA) of second derivative spectra between 1 500 and 700 cm(-1), the results showed that the clustering of the different varieties of Citrus sinensis (L.) Osbeck varieties was classification according to genetic relationship. The results showed that FTIR spectroscopy combined with hierarchical cluster analysis could be used to identify and classify of citrus varieties rapidly, it was an extension method to study on early leaves of varieties orange seedlings.

Spectral analysis of the structure of ultradispersed diamonds

NASA Astrophysics Data System (ADS)

Uglov, V. V.; Shimanski, V. I.; Rusalsky, D. P.; Samtsov, M. P.

2008-07-01

The structure of ultradispersed diamonds (UDD) is studied by spectral methods. The presence of diamond crystal phase in the UDD is found based on x-ray analysis and Raman spectra. The Raman spectra also show sp2-and sp3-hybridized carbon. Analysis of IR absorption spectra suggests that the composition of functional groups present in the particles changes during the treatment.

Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures.

PubMed

Jensen, Peter Snoer; Bak, Jimmy; Andersson-Engels, Stefan

2003-01-01

Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm-1 were measured in the temperature range 30-42 degrees C in steps of 2 degrees C. Measurements were carried out with an FT-IR spectrometer and a variable pathlength transmission cell controlled within 0.02 degree C. Pathlengths of 50 microns and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37 degrees C water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between. On the basis of these spectra, prospects for and limitations on data analysis for infrared diagnostic methods are discussed. As an example, the absorptive properties of glucose were studied in the same temperature range in order to determine the effect of temperature on the spectral shape of glucose. The change in water absorption associated with the addition of glucose has also been studied. An estimate of these effects is given and is related to the expected level of infrared signals from glucose in humans.

Amplification of anharmonicities in multiphoton vibrational action spectra.

PubMed

Calvo, F; Parneix, P

2012-01-16

The influence of one or several infrared laser pulses on the stability of bare and argon-tagged sodium chloride clusters is investigated theoretically by a combination of computational methods involving explicit molecular dynamics and properly calibrated unimolecular rate theories. The fragmentation spectra obtained by varying the laser frequency in the far-IR range is compared to the linear absorption spectrum resulting from the dipole moment autocorrelation function. Under appropriate laser field parameters, the action spectra are found to resemble the absorption spectra quite accurately in terms of positions, line widths, and even relative intensities. However, the action spectra exhibit residual and systematic redshifts of a few percent, which are partly due to the finite spectral bandwidth but are amplified by the progressive heating by the laser. A quantitative analysis suggests that these anharmonicity effects should generally arise upon multiple photon absorption. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Decomposition of mineral absorption bands using nonlinear least squares curve fitting: Application to Martian meteorites and CRISM data

NASA Astrophysics Data System (ADS)

Parente, Mario; Makarewicz, Heather D.; Bishop, Janice L.

2011-04-01

This study advances curve-fitting modeling of absorption bands of reflectance spectra and applies this new model to spectra of Martian meteorites ALH 84001 and EETA 79001 and data from the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM). This study also details a recently introduced automated parameter initialization technique. We assess the performance of this automated procedure by comparing it to the currently available initialization method and perform a sensitivity analysis of the fit results to variation in initial guesses. We explore the issues related to the removal of the continuum, offer guidelines for continuum removal when modeling the absorptions and explore different continuum-removal techniques. We further evaluate the suitability of curve fitting techniques using Gaussians/Modified Gaussians to decompose spectra into individual end-member bands. We show that nonlinear least squares techniques such as the Levenberg-Marquardt algorithm achieve comparable results to the MGM model ( Sunshine and Pieters, 1993; Sunshine et al., 1990) for meteorite spectra. Finally we use Gaussian modeling to fit CRISM spectra of pyroxene and olivine-rich terrains on Mars. Analysis of CRISM spectra of two regions show that the pyroxene-dominated rock spectra measured at Juventae Chasma were modeled well with low Ca pyroxene, while the pyroxene-rich spectra acquired at Libya Montes required both low-Ca and high-Ca pyroxene for a good fit.

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera

PubMed Central

Wan, Yuhang; Carlson, John A.; Kesler, Benjamin A.; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A.; Lim, Sung Jun; Smith, Andrew M.; Dallesasse, John M.; Cunningham, Brian T.

2016-01-01

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid’s absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics. PMID:27389070

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera

NASA Astrophysics Data System (ADS)

Wan, Yuhang; Carlson, John A.; Kesler, Benjamin A.; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A.; Lim, Sung Jun; Smith, Andrew M.; Dallesasse, John M.; Cunningham, Brian T.

2016-07-01

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid’s absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics.

Stratospheric NO and NO2 profiles at sunset from analysis of high-resolution balloon-borne infrared solar absorption spectra obtained at 33 deg N and calculations with a time-dependent photochemical model

NASA Technical Reports Server (NTRS)

Rinsland, C. P.; Boughner, R. E.; Larsen, J. C.; Goldman, A.; Murcray, F. J.; Murcray, D. G.

1984-01-01

Simultaneous stratospheric vertical profiles of NO and NO2 at sunset were derived from an analysis of infrared solar absorption spectra recorded from a float altitude of 33 km with an interferometer system during a balloon flight. A nonlinear least squares procedure was used to analyze the spectral data in regions of absorption by NO and NO2 lines. Normalized factors, determined from calculations of time dependent altitude profiles with a detailed photochemical model, were included in the onion peeling analysis to correct for the rapid diurnal changes in NO and NO2 concentrations with time near sunset. The CO2 profile was also derived from the analysis and is reported.

Stratospheric and mesospheric pressure-temperature profiles from rotational analysis of CO2 lines in atmospheric trace molecule spectroscopy/ATLAS 1 infrared solar occultation spectra

NASA Technical Reports Server (NTRS)

Stiller, G. P.; Gunson, M. R.; Lowes, L. L.; Abrams, M. C.; Raper, O. F.; Farmer, C. B.; Zander, R.; Rinsland, C. P.

1995-01-01

A simple, classical, and expedient method for the retrieval of atmospheric pressure-temperature profiles has been applied to the high-resolution infrared solar absorption spectra obtained with the atmospheric trace molecule spectroscopy (ATMOS) instrument. The basis for this method is a rotational analysis of retrieved apparent abundances from CO2 rovibrational absorption lines, employing existing constituent concentration retrieval software used in the analysis of data returned by ATMOS. Pressure-temperature profiles derived from spectra acquired during the ATLAS 1 space shuttle mission of March-April 1992 are quantitatively evaluated and compared with climatological and meteorological data as a means of assessing the validity of this approach.

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

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

Kijak, J.; Basu, R.; Lewandowski, W.

2017-05-10

We present the results of our radio interferometric observations of pulsars at 325 and 610 MHz using the Giant Metrewave Radio Telescope. We used the imaging method to estimate the flux densities of several pulsars at these radio frequencies. The analysis of the shapes of the pulsar spectra allowed us to identify five new gigahertz-peaked spectra (GPS) pulsars. Using the hypothesis that the spectral turnovers are caused by thermal free–free absorption in the interstellar medium, we modeled the spectra of all known objects of this kind. Using the model, we were able to put some observational constraints on the physicalmore » parameters of the absorbing matter, which allows us to distinguish between the possible sources of absorption. We also discuss the possible effects of the existence of GPS pulsars on future search surveys, showing that the optimal frequency range for finding such objects would be from a few GHz (for regular GPS sources) to possibly 10 GHz for pulsars and radio magnetars exhibiting very strong absorption.« less

Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

NASA Astrophysics Data System (ADS)

Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

2018-05-01

This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

Absorption spectroscopy setup for determination of whole human blood and blood-derived materials spectral characteristics

NASA Astrophysics Data System (ADS)

Wróbel, M. S.; Gnyba, M.; Milewska, D.; Mitura, K.; Karpienko, K.

2015-09-01

A dedicated absorption spectroscopy system was set up using tungsten-halogen broadband source, optical fibers, sample holder, and a commercial spectrometer with CCD array. Analysis of noise present in the setup was carried out. Data processing was applied to the absorption spectra to reduce spectral noise, and improve the quality of the spectra and to remove the baseline level. The absorption spectra were measured for whole blood samples, separated components: plasma, saline, washed erythrocytes in saline and human whole blood with biomarkers - biocompatible nanodiamonds (ND). Blood samples had been derived from a number of healthy donors. The results prove a correct setup arrangement, with adequate preprocessing of the data. The results of blood-ND mixtures measurements show no toxic effect on blood cells, which proves the NDs as a potential biocompatible biomarkers.

Structural characterization of astaxanthin aggregates as revealed by analysis and simulation of optical spectra

NASA Astrophysics Data System (ADS)

Lu, Liping; Hu, Taoping; Xu, Zhigang

2017-10-01

Carotenoids can self-assemble in hydrated polar solvents to form J- or H-type aggregates, inducing dramatic changes in photophysical properties. Here, we measured absorption and emission spectra of astaxanthin in ethanol-water solution using ultraviolet-visible and fluorescence spectrometers. Two types of aggregates were distinguished in mixed solution at different water contents by absorption spectra. After addition of water, all probed samples immediately formed H-aggregates with maximum blue shift of 31 nm. In addition, J-aggregate was formed in 1:3 ethanol-water solution measured after an hour. Based on Frenkel exciton model, we calculated linear absorption and emission spectra of these aggregates to describe aggregate structures in solution. For astaxanthin, experimental results agreed well with the fitted spectra of H-aggregate models, which consisted of tightly packed stacks of individual molecules, including hexamers, trimers, and dimers. Transition moment of single astaxanthin in ethanol was obtained by Gaussian 09 program package to estimate the distance between molecules in aggregates. Intermolecular distance of astaxanthin aggregates ranges from 0.45 nm to 0.9 nm. Fluorescence analysis showed that between subbands, strong exciton coupling induced rapid relaxation of H-aggregates. This coupling generated larger Stokes shift than monomers and J-aggregates.

Optical bandgap of semiconductor nanostructures: Methods for experimental data analysis

NASA Astrophysics Data System (ADS)

Raciti, R.; Bahariqushchi, R.; Summonte, C.; Aydinli, A.; Terrasi, A.; Mirabella, S.

2017-06-01

Determination of the optical bandgap (Eg) in semiconductor nanostructures is a key issue in understanding the extent of quantum confinement effects (QCE) on electronic properties and it usually involves some analytical approximation in experimental data reduction and modeling of the light absorption processes. Here, we compare some of the analytical procedures frequently used to evaluate the optical bandgap from reflectance (R) and transmittance (T) spectra. Ge quantum wells and quantum dots embedded in SiO2 were produced by plasma enhanced chemical vapor deposition, and light absorption was characterized by UV-Vis/NIR spectrophotometry. R&T elaboration to extract the absorption spectra was conducted by two approximated methods (single or double pass approximation, single pass analysis, and double pass analysis, respectively) followed by Eg evaluation through linear fit of Tauc or Cody plots. Direct fitting of R&T spectra through a Tauc-Lorentz oscillator model is used as comparison. Methods and data are discussed also in terms of the light absorption process in the presence of QCE. The reported data show that, despite the approximation, the DPA approach joined with Tauc plot gives reliable results, with clear advantages in terms of computational efforts and understanding of QCE.

[Using 2-DCOS to identify the molecular spectrum peaks for the isomer in the multi-component mixture gases Fourier transform infrared analysis].

PubMed

Zhao, An-Xin; Tang, Xiao-Jun; Zhang, Zhong-Hua; Liu, Jun-Hua

2014-10-01

The generalized two-dimensional correlation spectroscopy and Fourier transform infrared were used to identify hydrocarbon isomers in the mixed gases for absorption spectra resolution enhancement. The Fourier transform infrared spectrum of n-butane and iso-butane and the two-dimensional correlation infrared spectrum of concentration perturbation were used for analysis as an example. The all band and the main absorption peak wavelengths of Fourier transform infrared spectrum for single component gas showed that the spectra are similar, and if they were mixed together, absorption peaks overlap and peak is difficult to identify. The synchronous and asynchronous spectrum of two-dimensional correlation spectrum can clearly identify the iso-butane and normal butane and their respective characteristic absorption peak intensity. Iso-butane has strong absorption characteristics spectrum lines at 2,893, 2,954 and 2,893 cm(-1), and n-butane at 2,895 and 2,965 cm(-1). The analysis result in this paper preliminary verified that the two-dimensional infrared correlation spectroscopy can be used for resolution enhancement in Fourier transform infrared spectrum quantitative analysis.

Discrimination of Medicine Radix Astragali from Different Geographic Origins Using Multiple Spectroscopies Combined with Data Fusion Methods

NASA Astrophysics Data System (ADS)

Wang, Hai-Yan; Song, Chao; Sha, Min; Liu, Jun; Li, Li-Ping; Zhang, Zheng-Yong

2018-05-01

Raman spectra and ultraviolet-visible absorption spectra of four different geographic origins of Radix Astragali were collected. These data were analyzed using kernel principal component analysis combined with sparse representation classification. The results showed that the recognition rate reached 70.44% using Raman spectra for data input and 90.34% using ultraviolet-visible absorption spectra for data input. A new fusion method based on Raman combined with ultraviolet-visible data was investigated and the recognition rate was increased to 96.43%. The experimental results suggested that the proposed data fusion method effectively improved the utilization rate of the original data.

QCL spectroscopy combined with the least squares method for substance analysis

NASA Astrophysics Data System (ADS)

Samsonov, D. A.; Tabalina, A. S.; Fufurin, I. L.

2017-11-01

The article briefly describes distinctive features of quantum cascade lasers (QCL). It also describes an experimental set-up for acquiring mid-infrared absorption spectra using QCL. The paper demonstrates experimental results in the form of normed spectra. We tested the application of the least squares method for spectrum analysis. We used this method for substance identification and extraction of concentration data. We compare the results with more common methods of absorption spectroscopy. Eventually, we prove the feasibility of using this simple method for quantitative and qualitative analysis of experimental data acquired with QCL.

Light Absorption and Excitation-Emission Fluorescence of Urban Organic Aerosol Components and Their Relationship to Chemical Structure.

PubMed

Chen, Qingcai; Ikemori, Fumikazu; Mochida, Michihiro

2016-10-18

The present study used a combination of solvent and solid-phase extractions to fractionate organic compounds with different polarities from total suspended particulates in Nagoya, Japan, and their optical characteristics were obtained on the basis of their UV-visible absorption spectra and excitation-emission matrices (EEMs). The relationship between their optical characteristics and chemical structures was investigated based on high-resolution aerosol mass spectra (HR-AMS spectra), soft ionization mass spectra and Fourier transform infrared (FT-IR) spectra. The major light-absorption organics were less polar organic fractions, which tended to have higher mass absorption efficiencies (MAEs) and lower wavelength dependent Ångström exponents (Å) than the more polar organic fractions. Correlation analyses indicate that organic compounds with O and N atoms may contribute largely to the total light absorption and fluorescence of the organic aerosol components. The extracts from the aerosol samples were further characterized by a classification of the EEM profiles using a PARAFAC model. Different fluorescence components in the aerosol organic EEMs were associated with specific AMS ions and with different functional groups from the FT-IR analysis. These results may be useful to determine and further classify the chromophores in atmospheric organic aerosols using EEM spectroscopy.

Indications of the Mineralogy of Callisto and Mars from Reflectance Spectroscopy.

NASA Astrophysics Data System (ADS)

Calvin, Wendy Marie

1991-02-01

Remotely sensed reflectance spectra contain information on mineral identities, grain sizes, and abundances. This thesis consists of analysis of such spectra for two planetary objects, Callisto and Mars. Theoretical modeling of telescopic spectra of Callisto indicates that the surface consists of 20 to 45 wt% water ice at large grain sizes. In the spectral region beyond 3 μm absorption by hydrated mineral phases is dominant. The non-ice material is spectrally similar to hydrous alteration minerals that are commonly found in certain petrologic types of meteorites. New high-resolution data of Callisto are consistent with the findings of the modeling study. In addition, these new data have identified the presence of a small amount of fine-grained water ice on the leading hemisphere, through a characteristic absorption near 3.4 mum. Variations in the depth of this absorption feature indicate dynamic competition between processes which create and erode fine -grained water ice. Calibration and analysis of spectrometer data from the Mariner 6 and 7 space-craft has provided new information regarding the mineralogy of Mars. Laboratory measurements and theoretical calculations of CO_2 frosts have allowed an analysis of spectra taken over the martian south polar cap. The grain sizes in the seasonal cap are quite large and there may be evidence of contamination by water frost or dust. Analysis of Mariner spectra in non-polar regions have tentatively identified absorption features near 2.76 μm and 5.4 mum. The location of these features, and other absorptions identified from terrestrial observations, are consistent with the spectra of hydrous magnesium carbonates. The hydrous carbonates do not have strong spectral features typically associated with carbonates. Theoretical calculations of mixtures indicates that 10-30wt% of these minerals can be included and still be consistent with spectral observations. These minerals form on earth through weathering of mafic minerals with the production of amorphous iron oxides as byproducts, consistent with both present and inferred past martian environments. The presence of hydrous carbonates can provide a mechanism for having abundant carbonates on Mars while spectral searches for (anhydrous) carbonates will not find any evidence for them.

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

DOE PAGES

Wu, M.; Xin, Houlin L.; Wang, J. O.; ...

2018-04-24

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

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

Wu, M.; Xin, Houlin L.; Wang, J. O.

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

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

Marron, A.C.

Middle ultraviolet spectra of the atmospheric airglow were obtained from a March 1992 rocket flight of the NPS MUSTANG instrument. These spectra are analyzed from 1900 A to 3100 A, over an altitude range of 100 km to 320 km. The data are modeled with computer generated synthetic spectra for the following emissions: N2 Vegard Kaplan (VK); N2 Lyman-Birge-Hopfield (LBH); and NO Gamma, Delta, and Epsilon bands. A best fit procedure was developed. The resulting synthetic spectra agree well with obtained airglow data. Confirmation was made of the theoretical self absorption versus non-self absorption processes of the NO (0,0), (1,0),more » (2,0) gamma resonance band emissions. NO self absorption is a necessary inclusion of any atmospheric nitric oxide analysis stratagem. Profiles of temperature versus altitude and NO column density versus altitude for the rocket flight are estimated. Airglow, Ionosphere, Ultraviolet spectroscopy.« less

Preliminary analysis of Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) for mineralogic mapping at sites in Nevada and Colorado

NASA Technical Reports Server (NTRS)

Kruse, Fred A.; Taranik, Dan L.; Kierein-Young, Kathryn S.

1988-01-01

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data for sites in Nevada and Colorado were evaluated to determine their utility for mineralogical mapping in support of geologic investigations. Equal energy normalization is commonly used with imaging spectrometer data to reduce albedo effects. Spectra, profiles, and stacked, color-coded spectra were extracted from the AVIRIS data using an interactive analysis program (QLook) and these derivative data were compared to Airborne Imaging Spectrometer (AIS) results, field and laboratory spectra, and geologic maps. A feature extraction algorithm was used to extract and characterize absorption features from AVIRIS and laboratory spectra, allowing direct comparison of the position and shape of absorption features. Both muscovite and carbonate spectra were identified in the Nevada AVIRIS data by comparison with laboratory and AIS spectra, and an image was made that showed the distribution of these minerals for the entire site. Additional, distinctive spectra were located for an unknown mineral. For the two Colorado sites, the signal-to-noise problem was significantly worse and attempts to extract meaningful spectra were unsuccessful. Problems with the Colorado AVIRIS data were accentuated by the IAR reflectance technique because of moderate vegetation cover. Improved signal-to-noise and alternative calibration procedures will be required to produce satisfactory reflectance spectra from these data. Although the AVIRIS data were useful for mapping strong mineral absorption features and producing mineral maps at the Nevada site, it is clear that significant improvements to the instrument performance are required before AVIRIS will be an operational instrument.

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

PubMed

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

2017-05-09

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

Ultra-violet and visible absorption characterization of explosives by differential reflectometry.

PubMed

Dubroca, Thierry; Moyant, Kyle; Hummel, Rolf E

2013-03-15

This study presents some optical properties of TNT (2,4,6-trinitrotoluene), RDX, HMX and tetryl, specifically their absorption spectra as a function of concentration in various solvents in the ultraviolet and visible portion of the electromagnetic spectrum. We utilize a standoff explosives detection method, called differential reflectometry (DR). TNT was diluted in six different solvents (acetone, acetonitrile, ethanol, ethyl acetate, methanol, and toluene), which allowed for a direct comparison of absorption features over a wide range of concentrations. A line-shape analysis was adopted with great accuracy (R(2)>0.99) to model the absorption features of TNT in differential reflectivity spectra. We observed a blue shift in the pertinent absorption band with decreasing TNT concentration for all solvents. Moreover, using this technique, it was found that for all utilized solvents the concentration of TNT as well as of RDX, HMX, and tetryl, measured as a function of the transition wavelength of the ultra-violet absorption edge in differential reflectivity spectra shows three distinct regions. A model is presented to explain this behavior which is based on intermolecular hydrogen bonding of explosives molecules with themselves (or lack thereof) at different concentrations. Other intermolecular forces such as dipole-dipole interactions, London dispersion forces and π-stacking contribute to slight variations in the resulting spectra, which were determined to be rather insignificant in comparison to hydrogen bonding. The results are aimed towards a better understanding of the DR spectra of explosives energetic materials. Copyright © 2012 Elsevier B.V. All rights reserved.

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.

Analysis of Shuttle Multispecral Infrared Radiometer measurements of the western Saudi Arabian shield.

USGS Publications Warehouse

Rowan, Lawrence C.; Goetz, Alexander F.H.; Abbott, Elsa

1987-01-01

During the November 12–14, 1981, mission of the space shuttle Columbia, the Shuttle Multispectral Infrared Radiometer (SMIRR) recorded radiances in ten channels along a 100 m wide groundtrack across the western Saudi Arabian shield. The ten channels are located in the 0.5 to 2.4 μm region, with five positioned between 2.0 and 2.40 μm for measuring absorption features that are diagnostic of OH‐bearing and CO3‐bearing">CO3‐bearing minerals. This exceptionally well exposed area consists of late Proterozoic metamorphic, intermediate to silicic intrusive, and interlayered clastic sedimentary and intermediate silicic volcanic rocks that have not been studied previously using SMIRR data. Plots or traces of unnormalized SMIRR channel ratios were examined before field studies to locate areas with high spectral contrast, especially in the 2.0 μm to 2.40 μm channels. Reflectance spectra were measured in the laboratory for rock and soil samples collected in these areas, and the mineralogic causes of the main absorption features were determined using X‐ray diffraction. Laboratory SMIRR spectra were produced by convolving the ten SMIRR filters with the laboratory spectra. Then, normalized SMIRR reflectance spectra were generated along the groundtrack using normalization coefficients calculated for a field sample representing a uniform, low‐spectral contrast area. Field evaluation shows that unnormalized SMIRR ratio traces are useful, even without specific mineralogic information, for distinguishing rocks that are characterized by Al‐OH, Mg‐OH, and/or CO3">CO3">CO3, Fe3+">Fe3+, and Fe2+ absorption features. Analysis of field samples permits suites of minerals causing absorption features to be identified. However, specific mineral identification cannot be achieved consistently using the SMIRR ratio traces or normalized SMIRR spectra, because the Al‐OH and Mg‐OH absorption features can be caused by more than one of the minerals commonly present. The normalized SMIRR spectra are especially useful for identifying subtle Al‐OH and Mg‐OH absorption features that are difficult to identify in the unnormalized ratio traces and for comparing the relative intensities of absorption features. Al‐OH absorption is related to muscovite, smectite, illite, and kaolinite, whereas Mg‐OH absorption is caused by chlorite, amphibole, and biotite. The principal sources of error in using SMIRR spectral measurements for identifying mineral groups along the orbit 27 groundtrack are inaccuracies in field location and lithologic heterogeneity that is not represented adequately by field samples. Calibration errors may account for systematic albedo and absorption intensity differences between calculated laboratory SMIRR spectra and normalized SMIRR spectra. SMIRR instrument noise and atmospheric factors appear to be less important sources of error. However, as higher spectral and spatial resolution systems are developed for mineral identification, radiometric precision and atmospheric factors will become more important.

Analysis of aircraft spectrometer data with logarithmic residuals

NASA Technical Reports Server (NTRS)

Green, A. A.; Craig, M. D.

1985-01-01

Spectra from airborne systems must be analyzed in terms of their mineral-related absorption features. Methods for removing backgrounds and extracting these features one at a time from reflectance spectra are discussed. Methods for converting radiance spectra into a form similar to reflectance spectra so that the feature extraction procedures can be implemented on aircraft spectrometer data are also discussed.

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

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

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

2013-01-07

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

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.

Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

NASA Astrophysics Data System (ADS)

Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

2002-07-01

Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

Spectroscopic identification of rare earth elements in phosphate glass

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Analysis of Forest Foliage Using a Multivariate Mixture Model

NASA Technical Reports Server (NTRS)

Hlavka, C. A.; Peterson, David L.; Johnson, L. F.; Ganapol, B.

1997-01-01

Data with wet chemical measurements and near infrared spectra of ground leaf samples were analyzed to test a multivariate regression technique for estimating component spectra which is based on a linear mixture model for absorbance. The resulting unmixed spectra for carbohydrates, lignin, and protein resemble the spectra of extracted plant starches, cellulose, lignin, and protein. The unmixed protein spectrum has prominent absorption spectra at wavelengths which have been associated with nitrogen bonds.

The low-iron, reduced surface of Mercury as seen in spectral reflectance by MESSENGER

NASA Astrophysics Data System (ADS)

Izenberg, Noam R.; Klima, Rachel L.; Murchie, Scott L.; Blewett, David T.; Holsclaw, Gregory M.; McClintock, William E.; Malaret, Erick; Mauceri, Calogero; Vilas, Faith; Sprague, Ann L.; Helbert, Jörn; Domingue, Deborah L.; Head, James W.; Goudge, Timothy A.; Solomon, Sean C.; Hibbitts, Charles A.; Dyar, M. Darby

2014-01-01

The MESSENGER spacecraft's Mercury Atmospheric and Surface Composition Spectrometer (MASCS) obtained more than 1.6 million reflectance spectra of Mercury's surface from near-ultraviolet to near-infrared wavelengths during the first year of orbital operations. A global analysis of spectra in the wavelength range 300-1450 nm shows little regional variation in absolute reflectance or spectral slopes and a lack of mineralogically diagnostic absorptions. In particular, reflectance spectra show no clear evidence for an absorption band centered near 1 μm that would be associated with the presence of ferrous iron in silicates. There is, however, evidence for an ultraviolet absorption possibly consistent with a very low iron content (2-3 wt% FeO or less) in surface silicates and for the presence of small amounts of metallic iron or other opaque minerals in the form of nano- or micrometer-sized particles. These findings are consistent with MESSENGER X-ray and gamma-ray measurements of Mercury's surface iron abundance. Although X-ray and gamma-ray observations indicate higher than expected quantities of sulfur on the surface, reflectance spectra show no absorption bands diagnostic of sulfide minerals. Whereas there is strong evidence of water ice in permanently shadowed craters near Mercury's poles, MASCS spectra provide no evidence for hydroxylated materials near permanently shadowed craters.

Substituent and solvent effects on electronic absorption spectra of some N-(substitutedphenyl)benzene sulphonamides

NASA Astrophysics Data System (ADS)

Suganya, Krishnasamy; Kabilan, Senthamaraikannan

2004-04-01

The effects of substituents and solvents have been studied through the absorption spectra of nearly 23 ortho- and para-N-(substitutedphenyl)benzene sulphonamides in the range of 200-400 nm. The effects of substituents on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

Screening hypochromism (sieve effect) in red blood cells: a quantitative analysis

PubMed Central

Razi Naqvi, K.

2014-01-01

Multiwavelength UV-visible spectroscopy, Kramers-Kronig analysis, and several other experimental and theoretical tools have been applied over the last several decades to fathom absorption and scattering of light by suspensions of micron-sized pigmented particles, including red blood cells, but a satisfactory quantitative analysis of the difference between the absorption spectra of suspension of intact and lysed red blood cells is still lacking. It is stressed that such a comparison is meaningful only if the pertinent spectra are free from, or have been corrected for, scattering losses, and it is shown that Duysens’ theory can, whereas that of Vekshin cannot, account satisfactorily for the observed hypochromism of suspensions of red blood cells. PMID:24761307

Screening hypochromism (sieve effect) in red blood cells: a quantitative analysis.

PubMed

Razi Naqvi, K

2014-04-01

Multiwavelength UV-visible spectroscopy, Kramers-Kronig analysis, and several other experimental and theoretical tools have been applied over the last several decades to fathom absorption and scattering of light by suspensions of micron-sized pigmented particles, including red blood cells, but a satisfactory quantitative analysis of the difference between the absorption spectra of suspension of intact and lysed red blood cells is still lacking. It is stressed that such a comparison is meaningful only if the pertinent spectra are free from, or have been corrected for, scattering losses, and it is shown that Duysens' theory can, whereas that of Vekshin cannot, account satisfactorily for the observed hypochromism of suspensions of red blood cells.

Diagnostics of jaundice from the change of the transmission coefficient of the human body

NASA Astrophysics Data System (ADS)

Guminetskiy, S. G.; Kirsh, N. L.; Lomanets, V. S.; Lazurka, I. I.; Yakobets, I. I.

2004-06-01

The paper deals with the absorption spectra of bilirubin solutions, patient blood plasma with jaundice manifestations with a different degree of disease and whole blood. Using as an analysis base the dependencies of blood plasma absorption spectra on bilirubin concentration in this blood there has been proposed the method of disease diagnostics with jaundice manifestations, and there has been realized the corresponding portable laboratory device, the functioning of which is based on registering the radiation propagated through the ear lobule.

First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers

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

Su, Gregory M.; Patel, Shrayesh N.; Pemmaraju, C. D.

The electronic structure and molecular orientation of semiconducting polymers in thin films determine their ability to transport charge. Methods based on near-edge X-ray absorption fine structure (NEXAFS) spectroscopy can be used to probe both the electronic structure and microstructure of semiconducting polymers in both crystalline and amorphous films. However, it can be challenging to interpret NEXAFS spectra on the basis of experimental data alone, and accurate, predictive calculations are needed to complement experiments. Here, we show that first-principles density functional theory (DFT) can be used to model NEXAFS spectra of semiconducting polymers and to identify the nature of transitions inmore » complicated NEXAFS spectra. Core-level X-ray absorption spectra of a set of semiconducting polymers were calculated using the excited electron and core-hole (XCH) approach based on constrained-occupancy DFT. A comparison of calculations on model oligomers and periodic structures with experimental data revealed the requirements for accurate prediction of NEXAFS spectra of both conjugated homopolymers and donor–acceptor polymers. The NEXAFS spectra predicted by the XCH approach were applied to study molecular orientation in donor–acceptor polymers using experimental spectra and revealed the complexity of using carbon edge spectra in systems with large monomeric units. The XCH approach has sufficient accuracy in predicting experimental NEXAFS spectra of polymers that it should be considered for design and analysis of measurements using soft X-ray techniques, such as resonant soft X-ray scattering and scanning transmission X-ray microscopy.« less

Spectrophotometric Analysis of Pigments: A Critical Assessment of a High-Throughput Method for Analysis of Algal Pigment Mixtures by Spectral Deconvolution

PubMed Central

Thrane, Jan-Erik; Kyle, Marcia; Striebel, Maren; Haande, Sigrid; Grung, Merete; Rohrlack, Thomas; Andersen, Tom

2015-01-01

The Gauss-peak spectra (GPS) method represents individual pigment spectra as weighted sums of Gaussian functions, and uses these to model absorbance spectra of phytoplankton pigment mixtures. We here present several improvements for this type of methodology, including adaptation to plate reader technology and efficient model fitting by open source software. We use a one-step modeling of both pigment absorption and background attenuation with non-negative least squares, following a one-time instrument-specific calibration. The fitted background is shown to be higher than a solvent blank, with features reflecting contributions from both scatter and non-pigment absorption. We assessed pigment aliasing due to absorption spectra similarity by Monte Carlo simulation, and used this information to select a robust set of identifiable pigments that are also expected to be common in natural samples. To test the method’s performance, we analyzed absorbance spectra of pigment extracts from sediment cores, 75 natural lake samples, and four phytoplankton cultures, and compared the estimated pigment concentrations with concentrations obtained using high performance liquid chromatography (HPLC). The deviance between observed and fitted spectra was generally very low, indicating that measured spectra could successfully be reconstructed as weighted sums of pigment and background components. Concentrations of total chlorophylls and total carotenoids could accurately be estimated for both sediment and lake samples, but individual pigment concentrations (especially carotenoids) proved difficult to resolve due to similarity between their absorbance spectra. In general, our modified-GPS method provides an improvement of the GPS method that is a fast, inexpensive, and high-throughput alternative for screening of pigment composition in samples of phytoplankton material. PMID:26359659

Ionic species produced on gamma radiolysis: Studies by matrix isolation technique—I. Electronic absorption spectra of perfluorosubstituted aromatic radical anions

NASA Astrophysics Data System (ADS)

Shou-te, Lian C. T.; Mittal, Jai P.

The absorption spectra of several perfluorosubstituted aromatic radical anions are compared with the corresponding perhydro compounds in which the various transitions involved have been assigned to those predicted theoretically. The electronic absorption spectra were obtained for pentafluorostyrene, pentafluorobenzaldehyde, pentafluorobenzoic acid, pentafluorobenzonitride, tetrafluorophthalic acid and pentafluoroaniline, by gamma radiolysis in 2-methyltetrahydrofuran at 77 K. A general similarity in the absorption spectra between the perfluorinated and the corresponding perhydro radical anion is observed except for a shift in the absorption band.

Substituent and solvent effects on electronic absorption spectra of some N-(substitutedphenyl)benzene sulphonamides.

PubMed

Suganya, Krishnasamy; Kabilan, Senthamaraikannan

2004-04-01

The effects of substituents and solvents have been studied through the absorption spectra of nearly 23 ortho- and para-N-(substitutedphenyl)benzene sulphonamides in the range of 200-400 nm. The effects of substituents on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed. Copyright 2003 Elsevier B.V.

Quantitative analysis of Al-Si alloy using calibration free laser induced breakdown spectroscopy (CF-LIBS)

NASA Astrophysics Data System (ADS)

Shakeel, Hira; Haq, S. U.; Aisha, Ghulam; Nadeem, Ali

2017-06-01

The quantitative analysis of the standard aluminum-silicon alloy has been performed using calibration free laser induced breakdown spectroscopy (CF-LIBS). The plasma was produced using the fundamental harmonic (1064 nm) of the Nd: YAG laser and the emission spectra were recorded at 3.5 μs detector gate delay. The qualitative analysis of the emission spectra confirms the presence of Mg, Al, Si, Ti, Mn, Fe, Ni, Cu, Zn, Sn, and Pb in the alloy. The background subtracted and self-absorption corrected emission spectra were used for the estimation of plasma temperature as 10 100 ± 300 K. The plasma temperature and self-absorption corrected emission lines of each element have been used for the determination of concentration of each species present in the alloy. The use of corrected emission intensities and accurate evaluation of plasma temperature yield reliable quantitative analysis up to a maximum 2.2% deviation from reference sample concentration.

The influence of local electric fields on photoinduced absorption in dye-sensitized solar cells.

PubMed

Cappel, Ute B; Feldt, Sandra M; Schöneboom, Jan; Hagfeldt, Anders; Boschloo, Gerrit

2010-07-07

The dye-sensitized solar cell (DSC) challenges conventional photovoltaics with its potential for low-cost production and its flexibility in terms of color and design. Transient absorption spectroscopy is widely used to unravel the working mechanism of DSCs. A surprising, unexplained feature observed in these studies is an apparent bleach of the ground-state absorption of the dye, under conditions where the dye is in the ground state. Here, we demonstrate that this feature can be attributed to a change of the local electric field affecting the absorption spectrum of the dye, an effect related to the Stark effect first reported in 1913. We present a method for measuring the effect of an externally applied electric field on the absorption of dye monolayers adsorbed on flat TiO(2) substrates. The measured signal has the shape of the first derivative of the absorption spectra of the dyes and reverses sign along with the reversion of the direction of the change in dipole moment upon excitation relative to the TiO(2) surface. A very similar signal is observed in photoinduced absorption spectra of dye-sensitized TiO(2) electrodes under solar cell conditions, demonstrating that the electric field across the dye molecules changes upon illumination. This result has important implications for the analysis of transient absorption spectra of DSCs and other molecular optoelectronic devices and challenges the interpretation of many previously published results.

Spectrometric analysis of different fluorophosphate glasses doped with Sm{sup 3+} ions for reddish-orange laser emission

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

Babu, S., E-mail: ratnakaramsvu@gmail.com; Balakrishna, A., E-mail: ratnakaramsvu@gmail.com; Ratnakaram, Y. C., E-mail: ratnakaramsvu@gmail.com

2014-04-24

Optical properties of Sm{sup 3+} doped different fluorophosphate glasses have been synthesized and discussed. The J- O intensity parameters Ω{sub λ} (λ= 2, 4, 6) from absorption spectra have been evaluated. No sharp edges are found in the absorption spectra, which confirm amorphous nature of present glass matrices. Various radiative parameters have been obtained from luminescence spectra for excited states to corresponding {sup 4}G{sub 5/2}→{sup 6}H{sub 5/2}, {sup 6}H{sub 7/2}, {sup 6}H{sub 9/2} and {sup 6}H{sub 11/2} transitions. The nature of decay curve analysis was performed for the {sup 4}G{sub 5/2} level. These glasses are expected to give interesting applicationmore » in field of optical devices.« less

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.

Determination of the major groups of phytoplankton pigments from the absorption spectra of total particulate matter

NASA Technical Reports Server (NTRS)

Hoepffner, Nicolas; Sathyendranath, Shubha

1993-01-01

The contributions of detrital particles and phytoplankton to total light absorption are retrieved by nonlinear regression on the absorption spectra of total particles from various oceanic regions. The model used explains more than 96% of the variance in the observed particle absorption spectra. The resulting absorption spectra of phytoplankton are then decomposed into several Gaussian bands reflecting absorption by phytoplankton pigments. Such a decomposition, combined with high-performance liquid chromatography data on phytoplankton pigment concentrations, allows the computation of specific absorption coefficients for chlorophylls a, b, and c and carotenoids. The spectral values of these in vivo absorption coefficients are then discussed, considering the effects of secondary pigments which were not measured quantitatively. We show that these coefficients can be used to reconstruct the absorption spectra of phytoplankton at various locations and depths. Discrepancies that do occur at some stations are explained in terms of particle size effect. These coefficients can be used to determine the concentrations of phytoplankton pigments in the water, given the absorption spectrum of total particles.

Surface Material Analysis of the S-type Asteroids: Removing the Space Weathering Effect from Reflectance Spectrum

NASA Technical Reports Server (NTRS)

Ueda, Y.; Miyamoto, M.; Mikouchi, T.; Hiroi, T.

2003-01-01

Recent years, many researchers have been observing a lot of asteroid reflectance spectra in the UV, visible to NIR at wavelength region. Reflectance spectroscopy of asteroid at this range should bring us a lot of information about its surface materials. Pyroxene and olivine have characteristic absorption bands in this wavelength range. Low-Ca pyroxene has two absorption bands around 0.9 microns and 1.9 microns. The more Ca and Fe content, the longer both absorption band centers. On the other hand, reflectance spectrum of olivine has three complicated absorption bands around 1 m, and no absorption feature around 2 microns. In general, reflectance spectra of many asteroids that are considered to be silicate rich (i.e., S- and A type asteroids) show redder slope and more subdued absorption bands than those of terrestrial minerals and meteorites. These features are now believed to be caused by the space weathering effect, which is probably caused by micrometeorite bombardment and/or solar wind. This process causes nanophase reduced iron (npFe(sup 0)) particles near the surface of mineral grains, which leads the optical change. Therefore, the space weathering effect should be removed from asteroid reflectance spectra to compare with those of meteorite and terrestrial minerals. In this report, we will apply the expanded modified Gaussian model (MGM) to the reflectance spectra of S-type asteroids 7 Iris and 532 Herculina and compare them with those of meteorites.

Thermal-infrared spectral observations of geologic materials in emission

NASA Technical Reports Server (NTRS)

Christensen, Philip R.; Luth, Sharon J.

1987-01-01

The thermal-infrared spectra of geologic materials in emission were studied using the prototype Thermal Emission Spectrometer (TES). A variety of of processes and surface modifications that may influence or alter the spectra of primary rock materials were studied. It was confirmed that thermal emission spectra contain the same absorption features as those observed in transmission and reflection spectra. It was confirmed that the TES instrument can be used to obtain relevant spectra for analysis of rock and mineral composition.

Far Ultraviolet Spectroscopy of Saturn's Icy Moon Rhea

NASA Astrophysics Data System (ADS)

Elowitz, Mark; Hendrix, Amanda; Mason, Nigel J.; Sivaraman, Bhalamurugan

2018-01-01

We present an analysis of spatially resolved, far-UV reflectance spectra of Saturn’s icy satellite Rhea, collected by the Cassini Ultraviolet Imaging Spectrograph (UVIS). In recent years ultraviolet spectroscopy has become an important tool for analysing the icy satellites of the outer solar system (1Hendrix & Hansen, 2008). Far-UV spectroscopy provides unique information about the molecular structure and electronic transitions of chemical species. Many molecules that are suspected to be present in the icy surfaces of moons in the outer solar system have broad absorption features due to electronic transitions that occur in the far-UV portion of the spectrum. The studies show that Rhea, like the other icy satellites of the Saturnian system are dominated by water-ice as evident by the 165-nm absorption edge, with minor UV absorbing contaminants. Far-UV spectra of several Saturnian icy satellites, including Rhea and Dione, show an unexplained weak absorption feature centered near 184 nm. To carry out the geochemical survey of Rhea’s surface, the UVIS observations are compared with vacuum-UV spectra of thin-ice samples measured in laboratory experiments. Thin film laboratory spectra of water-ice and other molecular compounds in the solid phase were collected at near-vacuum conditions and temperatures identical to those at the surface of Rhea. Comparison between the observed far-UV spectra of Rhea’s surface ice and modelled spectra based on laboratory absorption measurements of different non-water-ice compounds show that two possible chemical compounds could explain the 184-nm absorption feature. The two molecular compounds include simple chlorine molecules and hydrazine monohydrate. Attempts to explain the source(s) of these compounds on Rhea and the scientific implications of their possible discovery will be summarized.[1] Hendrix, A. R. & Hansen, C. J. (2008). Icarus, 193, pp. 323-333.

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.

Investigation on optical absorption properties of ion irradiated single walled carbon nanotubes

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

Vishalli,, E-mail: vishalli-2008@yahoo.com; Dharamvir, Keya, E-mail: keya@pu.ac.in; Kaur, Ramneek

2015-08-28

In the present study change in the optical absorption properties of single walled carbon nanotubes (SWCNTs) under nickel ion (60 MeV) irradiation at various fluences has been investigated. Langmuir Blodgett technique is used to deposit SWCNT thin film of uniform thickness. AFM analysis shows a network of interconnected bundles of nanotubes. UV-Vis-NIR absorption spectra indicate that the sample mainly contain SWCNTs of semiconducting nature. It has been found in absorption spectra that there is decrease in the intensity of the characteristic SWCNT peaks with increase in fluence. At fluence value 1×10{sup 14} ions/cm{sup 2} there is almost complete suppression of themore » characteristic SWCNTs peaks.The decrease in the optical absorption with increase in fluence is due to the increase in the disorder in the system which leads to the decrease in optically active states.« less

The Journey from Classical to Quantum Thinking: An Analysis of Student Understanding through the Lens of Atomic Spectra

ERIC Educational Resources Information Center

Rao, Sandhya Kolla

2012-01-01

This dissertation aims to explore how students think about atomic absorption and emission of light in the area of introductory quantum chemistry. In particular, the impact of classical ideas of electron position and energy on student understanding of spectra is studied. The analysis was undertaken to discover how student learning can be…

Quantitative analysis by UV-Vis absorption spectroscopy of amino groups attached to the surface of carbon-based nanoparticles

NASA Astrophysics Data System (ADS)

Saraswati, T. E.; Astuti, A. R.; Rismana, N.

2018-03-01

Carbon-based nanoparticles must be modified due to their wide array of applications, especially when they are used as biomaterials. After modifying, quantitative analysis of the functional group is essential to evaluate a number of the available functional groups applied for further functionalization. In this study, we modified the carbon-based nanoparticles by amino group using submerged arc discharge in different liquids. The attached amino groups were then characterised and quantified by UV-Vis spectroscopy. This amino group functionalization was also confirmed by Fourier transform infrared (FTIR) spectra. The FTIR spectra of amine-modified nanoparticles show the definitive absorption peaks of N—H amine, C—H, C=O, C—N and Fe—O at 3418.97; 3000–2850 1700–1600 1400–1100 and 480-550 cm-1, respectively. The amine groups have different performance signals between the amine-modified and unmodified nanoparticles. The FTIR spectra results were correlated with the UV-Vis absorption spectroscopy method using acidic methyl orange. The UV-Vis absorption spectroscopy shows that the absorbance of methyl orange represented to amino groups number was 1.3 times higher when the pH of the solution was increased. The absorbance intensity was then used to estimate the quantity of amine groups attached.

Substituent and solvent effects on electronic spectra of some substituted phenoxyacetic acids.

PubMed

Shanthi, M; Kabilan, S

2007-06-01

The effects of substituents and solvents have been studied through the absorption spectra of nearly 19 para- and ortho-substituted phenoxyacetic acids in the range of 200-400 nm. The effects of substituent on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

Substituent and solvent effects on electronic spectra of some substituted phenoxyacetic acids

NASA Astrophysics Data System (ADS)

Shanthi, M.; Kabilan, S.

2007-06-01

The effects of substituents and solvents have been studied through the absorption spectra of nearly 19 para- and ortho-substituted phenoxyacetic acids in the range of 200-400 nm. The effects of substituent on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

Manganese L-edge X-ray absorption spectroscopy of manganese catalase from Lactobacillus plantarum and mixed valence manganese complexes

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

Grush, M.M.; Chen, J.; George, S.J.

1996-01-10

The first Mn L-edge absorption spectra of a Mn metalloprotein are presented in this paper. Both reduced and superoxidized Mn catalase have been examined by fluorescence-detected soft X-ray absorption spectroscopy, and their Mn L-edge spectra are dramatically different. The spectrum of reduced Mn(II)Mn(II) catalase has been interpreted by ligand field atomic multiplet calculations and by comparison to model compound spectra. The analysis finds a 10 Dq value of nearly 1.1 eV, consistent with coordination by predominately nitrogen and oxygen donor ligands. For interpretation of mixed valence Mn spectra, an empirical simulation procedure based on the addition of homovalent model compoundmore » spectra has been developed and was tested on a variety of Mn complexes and superoxidized Mn catalase. This routine was also used to determine the oxidation state composition of the Mn in [Ba{sub 8}Na{sub 2}ClMn{sub 16}(OH){sub 8}(CO{sub 3}){sub 4}L{sub 8}] .53 H{sub 2}O (L=1,3-diamino-2-hydroxypropane-N,N,N`N`-tetraacetic acid). 27 refs., 6 figs.« less

Reflectance spectroscopy (0.35-8 μm) of ammonium-bearing minerals and qualitative comparison to Ceres-like asteroids

NASA Astrophysics Data System (ADS)

Berg, Breanne L.; Cloutis, Edward A.; Beck, Pierre; Vernazza, Pierre; Bishop, Janice L.; Takir, Driss; Reddy, Vishnu; Applin, Daniel; Mann, Paul

2016-02-01

Ammonium-bearing minerals have been suggested to be present on Mars, Ceres, and various asteroids and comets. We undertook a systematic study of the spectral reflectance properties of ammonium-bearing minerals and compounds that have possible planetary relevance (i.e., ammonium carbonates, chlorides, nitrates, oxalates, phosphates, silicates, and sulfates). Various synthetic and natural NH4+-bearing minerals were analyzed using reflectance spectroscopy in the long-wave ultraviolet, visible, near-infrared, and mid-infrared regions (0.35-8 μm) in order to identify spectral features characteristic of the NH4+ molecule, and to evaluate if and how these features vary among different species. Mineral phases were confirmed through structural and compositional analyses using X-ray diffraction, X-ray fluorescence, and elemental combustion analysis. Characteristic absorption features associated with NH4 can be seen in the reflectance spectra at wavelengths as short as ∼1 μm. In the near-infrared region, the most prominent absorption bands are located near 1.6, 2.0, and 2.2 μm. Absorption features characteristic of NH4+ occurred at slightly longer wavelengths in the mineral-bound NH4+ spectra than for free NH4+ for most of the samples. Differences in wavelength position are attributable to various factors, including differences in the type and polarizability of the anion(s) attached to the NH4+, degree and type of hydrogen bonding, molecule symmetry, and cation substitutions. Multiple absorption features, usually three absorption bands, in the mid-infrared region between ∼2.8 and 3.8 μm were seen in all but the most NH4-poor sample spectra, and are attributed to fundamentals, combinations, and overtones of stretching and bending vibrations of the NH4+ molecule. These features appear even in reflectance spectra of water-rich samples which exhibit a strong 3 μm region water absorption feature. While many of the samples examined in this study have NH4 absorption bands at unique wavelength positions, in order to discriminate between different NH4+-bearing phases, absorption features corresponding to molecules other than NH4+ should be included in spectral analysis. A qualitative comparison of the laboratory results to telescopic spectra of Asteroids 1 Ceres, 10 Hygiea, and 324 Bamberga for the 3 μm region demonstrates that a number of NH4-bearing phases are consistent with the observational data in terms of exhibiting an absorption band in the 3.07 μm region.

Reflectance spectroscopy (0.35–8 μm) of ammonium-bearing minerals and qualitative comparison to Ceres-like asteroids

USGS Publications Warehouse

Berg, Breanne L.; Cloutis, Edward A.; Beck, P.; Vernazza, P.; Bishop, Janice L; Takir, Driss; Reddy, V.; Applin, D.; Mann, Paul

2016-01-01

Ammonium-bearing minerals have been suggested to be present on Mars, Ceres, and various asteroids and comets. We undertook a systematic study of the spectral reflectance properties of ammonium-bearing minerals and compounds that have possible planetary relevance (i.e., ammonium carbonates, chlorides, nitrates, oxalates, phosphates, silicates, and sulfates). Various synthetic and natural NH4+-bearing minerals were analyzed using reflectance spectroscopy in the long-wave ultraviolet, visible, near-infrared, and mid-infrared regions (0.35–8 μm) in order to identify spectral features characteristic of the NH4+ molecule, and to evaluate if and how these features vary among different species. Mineral phases were confirmed through structural and compositional analyses using X-ray diffraction, X-ray fluorescence, and elemental combustion analysis. Characteristic absorption features associated with NH4 can be seen in the reflectance spectra at wavelengths as short as ∼1 μm. In the near-infrared region, the most prominent absorption bands are located near 1.6, 2.0, and 2.2 μm. Absorption features characteristic of NH4+ occurred at slightly longer wavelengths in the mineral-bound NH4+ spectra than for free NH4+ for most of the samples. Differences in wavelength position are attributable to various factors, including differences in the type and polarizability of the anion(s) attached to the NH4+, degree and type of hydrogen bonding, molecule symmetry, and cation substitutions. Multiple absorption features, usually three absorption bands, in the mid-infrared region between ∼2.8 and 3.8 μm were seen in all but the most NH4-poor sample spectra, and are attributed to fundamentals, combinations, and overtones of stretching and bending vibrations of the NH4+ molecule. These features appear even in reflectance spectra of water-rich samples which exhibit a strong 3 μm region water absorption feature. While many of the samples examined in this study have NH4 absorption bands at unique wavelength positions, in order to discriminate between different NH4+-bearing phases, absorption features corresponding to molecules other than NH4+ should be included in spectral analysis. A qualitative comparison of the laboratory results to telescopic spectra of Asteroids 1 Ceres, 10 Hygiea, and 324 Bamberga for the 3 μm region demonstrates that a number of NH4-bearing phases are consistent with the observational data in terms of exhibiting an absorption band in the 3.07 μm region.

Nonlinear optical and electroabsorption spectra of polydiacetylene crystals and films

NASA Astrophysics Data System (ADS)

Mukhopadhyay, D.; Soos, Z. G.

1996-01-01

Vibronic structure of nonlinear optical (NLO) coefficients is developed within the Condon approximation, displaced harmonic oscillators, and crude adiabatic states. The displacements of backbone modes of conjugated polymers are taken from vibrational data on the ground and 1B excited state. NLO resonances are modeled by three excitations and transition moments taken from Pariser-Parr-Pople (PPP) theory and optimized to polydiacetylene (PDA) spectra in crystals and films, with blue-shifted 1B exciton. The joint analysis of third-harmonic-generation, two-photon absorption, and nondegenerate four-wave-mixing spectra of PDA crystals and films shows weak two-photon absorption to 2A below 1B, leading to overlapping resonances in the THG spectrum, strong two-photon absorption to an nA state some 35% above 1B, and weak Raman resonances in nondegenerate FWM spectra. The full π-π* spectrum contributes to Stark shifts and field-induced transitions, as shown by PPP results for PDA oligomers. The Stark shift dominates high-resolution electroabsorption (EA) spectra of PDA crystals below 10 K. The close correspondence between EA and the first-derivative I'(ω) of the linear absorption above the 1B exciton in PDA crystals provides an experimental separation of vibrational and electronic contributions that limits any even-parity state in this 0.5 eV interval. An oscillator-strength sum rule is applied to the convergence of PDA oligomers with increasing length, N, and the crystal oscillator strengths are obtained without adjustable parameters. The sum rule for the 1B exciton implies large transition moments to higher-energy Ag states, whose locations in recent models are contrasted to PPP results. Joint analysis of NLO and EA spectra clarifies when a few electronic excitations are sufficient, distinguishes between vibrational and electronic contributions, and supports similar π-electron interactions in conjugated molecules and polymers.

Experimental and theoretical comparison of the O K-edge nonresonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4.

PubMed

Bradley, Joseph A; Yang, Ping; Batista, Enrique R; Boland, Kevin S; Burns, Carol J; Clark, David L; Conradson, Steven D; Kozimor, Stosh A; Martin, Richard L; Seidler, Gerald T; Scott, Brian L; Shuh, David K; Tyliszczak, Tolek; Wilkerson, Marianne P; Wolfsberg, Laura E

2010-10-06

Accurate X-ray absorption spectra (XAS) of first row atoms, e.g., O, are notoriously difficult to obtain due to the extreme sensitivity of the measurement to surface contamination, self-absorption, and saturation affects. Herein, we describe a comprehensive approach for determining reliable O K-edge XAS data for ReO(4)(1-) and provide methodology for obtaining trustworthy and quantitative data on nonconducting molecular systems, even in the presence of surface contamination. This involves comparing spectra measured by nonresonant inelastic X-ray scattering (NRIXS), a bulk-sensitive technique that is not prone to X-ray self-absorption and provides exact peak intensities, with XAS spectra obtained by three different detection modes, namely total electron yield (TEY), fluorescence yield (FY), and scanning transmission X-ray microscopy (STXM). For ReO(4)(1-), TEY measurements were heavily influenced by surface contamination, while the FY and STXM data agree well with the bulk NRIXS analysis. These spectra all showed two intense pre-edge features indicative of the covalent interaction between the Re 5d and O 2p orbitals. Density functional theory calculations were used to assign these two peaks as O 1s excitations to the e and t(2) molecular orbitals that result from Re 5d and O 2p covalent mixing in T(d) symmetry. Electronic structure calculations were used to determine the amount of O 2p character (%) in these molecular orbitals. Time dependent-density functional theory (TD-DFT) was also used to calculate the energies and intensities of the pre-edge transitions. Overall, under these experimental conditions, this analysis suggests that NRIXS, STXM, and FY operate cooperatively, providing a sound basis for validation of bulk-like excitation spectra and, in combination with electronic structure calculations, suggest that NaReO(4) may serve as a well-defined O K-edge energy and intensity standard for future O K-edge XAS studies.

Classification and identification of molecules through factor analysis method based on terahertz spectroscopy

NASA Astrophysics Data System (ADS)

Huang, Jianglou; Liu, Jinsong; Wang, Kejia; Yang, Zhengang; Liu, Xiaming

2018-06-01

By means of factor analysis approach, a method of molecule classification is built based on the measured terahertz absorption spectra of the molecules. A data matrix can be obtained by sampling the absorption spectra at different frequency points. The data matrix is then decomposed into the product of two matrices: a weight matrix and a characteristic matrix. By using the K-means clustering to deal with the weight matrix, these molecules can be classified. A group of samples (spirobenzopyran, indole, styrene derivatives and inorganic salts) has been prepared, and measured via a terahertz time-domain spectrometer. These samples are classified with 75% accuracy compared to that directly classified via their molecular formulas.

Analysis of the red and green optical absorption spectrum of gas phase ammonia

NASA Astrophysics Data System (ADS)

Zobov, Nikolai F.; Coles, Phillip A.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A.; Hargreaves, Robert J.; Bernath, Peter F.; Tennyson, Jonathan; Yurchenko, Sergei N.; Polyansky, Oleg L.

2018-04-01

Room temperature NH3 absorption spectra recorded at the Kitt Peak National Solar Observatory in 1980 are analyzed. The spectra cover two regions in the visible: 15,200 - 15,700 cm-1 and 17,950 - 18,250 cm-1. These high overtone rotation-vibration spectra are analyzed using both combination differences and variational line lists. Two variational line lists were computed using the TROVE nuclear motion program: one is based on an ab initio potential energy surface (PES) while the other used a semi-empirical PES. Ab initio dipole moment surfaces are used in both cases. 95 energy levels with J = 1 - 7 are determined from analysis of the experimental spectrum in the 5νNH (red) region and 46 for 6νNH (green) region. These levels span four vibrational bands in each of the two regions, associated with stretching overtones.

[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.

Pulsed Discharge Nozzle Cavity Ring Down Spectroscopy of Cold PAH Ions

NASA Technical Reports Server (NTRS)

Biennier, Ludovic; Salama, Farid; Allamandola, Louis J.; Scherer, James J.; DeVincenzi, Donald (Technical Monitor)

2002-01-01

The gas-phase electronic absorption spectra of the naphthalene (C10H8(+)) and acenaphthene (C12H10(+)) cations have been measured in the visible range in a free 10 jet planar expansion in an attempt to collect data in an astrophysically relevant environment. The direct absorption spectra of two out of four bands measured of the gas-phase cold naphthalene cation along with the gas-phase vibronic absorption spectrum of the cold acenaphthene cation are reported for the first time. The study has been carried out using the ultrasensitive and versatile technique of cavity ringdown spectroscopy (CRDS) coupled to a pulsed discharge slit nozzle (PDN). The new CRDS-PDN set up is described and its characteristics are evaluated. The direct-absorption spectra of the PAH ions are discussed and compared to the gas-phase and solid-phase data available in the literature. The analysis of the results show that cold, free flying PAH ions are generated in the argon discharge primarily through soft Penning ionization. This enables the intrinsic band profiles to be measured, a key requirement for astrophysical applications.

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.

Rich magneto-absorption spectra of AAB-stacked trilayer graphene.

PubMed

Do, Thi-Nga; Shih, Po-Hsin; Chang, Cheng-Peng; Lin, Chiun-Yan; Lin, Ming-Fa

2016-06-29

A generalized tight-binding model is developed to investigate the feature-rich magneto-optical properties of AAB-stacked trilayer graphene. Three intragroup and six intergroup inter-Landau-level (inter-LL) optical excitations largely enrich magneto-absorption peaks. In general, the former are much higher than the latter, depending on the phases and amplitudes of LL wavefunctions. The absorption spectra exhibit single- or twin-peak structures which are determined by quantum modes, LL energy spectra and Fermion distribution. The splitting LLs, with different localization centers (2/6 and 4/6 positions in a unit cell), can generate very distinct absorption spectra. There exist extra single peaks because of LL anti-crossings. AAB, AAA, ABA, and ABC stackings considerably differ from one another in terms of the inter-LL category, frequency, intensity, and structure of absorption peaks. The main characteristics of LL wavefunctions and energy spectra and the Fermi-Dirac function are responsible for the configuration-enriched magneto-optical spectra.

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Frequency modulation upon nonstationary heating of the p - n junction in high-sensitive diode laser spectroscopy

NASA Astrophysics Data System (ADS)

Andreev, Sergei N.; Nikolaev, I. V.; Ochkin, Vladimir N.; Savinov, Sergei Yu; Spiridonov, Maksim V.; Tskhai, Sergei N.

2007-04-01

A special type of modulation of the injection current of a diode laser is proposed at which the frequency modulation of radiation is not accompanied by the residual amplitude modulation. This method considerably reduces the influence of the diode laser radiation instability on the recorded absorption spectra. This allows a prolonged monitoring of small amounts of impurities in gas analysis by retaining a high sensitivity. Prolonged measurements of absorption spectra are performed at a relative absorption of 8×10-7. By using a 50-cm multipass cell with the optical length of 90 m, the absorption coefficient of 1.2×10-10 cm-1 was detected. As an example, the day evolution of the background concentrations of NO2 molecules was measured in the atmosphere.

Dependence of the electronic absorption spectra of aqueous solutions of iodine monochloride on the conditions of dilution and storage time

NASA Astrophysics Data System (ADS)

Klyubin, V. V.; Klyubina, K. A.; Makovetskaya, K. N.

2017-04-01

The electronic absorption spectra of aqueous solutions of iodine monochloride ICl are studied. The spectra of as-prepared solutions display the absorption band associated with hydrated ICl molecules. An additional band indicating that molecular iodine was formed in the solution emerges in the spectrum as dissolution takes place. Only the band belonging to iodine monochloride remains in the absorption spectra, and no additional bands appear after chloride anions Cl- are added to the solution. The absorption spectrum becomes more complex when ICl is dissolved in an alkaline medium. The band belonging to molecular iodine emerges in the spectra at low alkali concentrations, while being transformed to other shorter-wavelength bands at high alkali concentrations (pH ≥ 12).

Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K -edge XANES data

NASA Astrophysics Data System (ADS)

Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D. D.

2005-11-01

Hole-doped perovskites such as La1-xCaxMnO3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K -edge XANES of LaMnO3 and CaMnO3 compounds; they are the end compounds of the doped manganite series LaxCa1-xMnO3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K -edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

PubMed

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; Sadoughi, Golnaz; Habisreutinger, Severin N; Félix, Roberto; Wilks, Regan G; Snaith, Henry J; Bär, Marcus; Draxl, Claudia

2018-04-19

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3 ) hybrid inorganic-organic perovskite and its binary phase PbI 2 . The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

Analysis of fingerprints features of infrared spectra of various processed products of Radix Aconiti kusnezoffii

NASA Astrophysics Data System (ADS)

Tu-ya; Yang, Ping; Sun, Su-qin; Zhou, Qun; Bao, Xiao-hua; Noda, Isao

2010-06-01

Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR)) are employed to analyze various processed products and ether extracts of Radix Aconiti kusnezoffii. There is a resemblance among the spectra of different processed products. The major difference lies in the absorption peak at 1641 cm -1 in the IR spectra, which reflects the transformation of raw aconite to the processed products. There are distinctive differences in the absorption peaks in the range of 1800-1500 cm -1 in the second derivative spectra, which has better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present even more differences among the products in the range of 1800-800 cm -1. Analysis of ether extracts of various processed products proves that there are alcohols, esters, carboxylic acids or ketones in all of them. However, their contents in different samples have obvious differences. With the advantages of high resolution, high-speed and convenience, IR can quickly and precisely distinguish various processed products of Radix A. kusnezoffii, and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

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.

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.

Collision-Induced Absorption Spectra of Binary Mixtures of Molecular Hydrogen with Molecular Deuterium and Argon and of Pure Hydrogen, D

NASA Astrophysics Data System (ADS)

Hsieh, Chang-Tsang William

In the present research project a systematic study of the collision-induced infrared absorption (CIA) spectra of the binary mixtures of H_2 - D_2 in the region of the double fundamental vibrations of H_2 and D_2, and H_2 - Ar in the fundamental band of H_2, and of pure HD in its fundamental and first overtone regions was undertaken. The experiments were carried out with a 2.0 m high-pressure low-temperature transmission-type absorption cell at 77, 201 and 296 K at total gas densities up to 550 amagat. Infrared prism and grating spectrometers equipped with a microprocessor -controlled stepping motor were used to record the spectra. All the experimental results obtained represent first-time observations in collision-induced absorption. Collision-induced infrared absorption spectra of the double transitions of H_2(v=1>=ts 0) and D_2(v=1>=ts 0) have been observed at 77 and 201 K in the spectral region 7000-8000 cm^{-1} for total gas densities up to 550 amagat with a partial gas density ratio of 1:1 of H_2 and D_2. The observed spectra are interpreted in terms of the transitions, Q_1(J) of H_2+Q_1(J) of D _2, Q_1(J) of H_2+S _1(J) of D_2, S_1(J) of H_2 + Q_1(J) of D_2, and S_1(J) of H_2 + S_1(J) of D_2 for J = 0 and 1 for H _2 and J = 0, 1, and 2 for D_2. Analysis of the experimental absorption profiles was carried out using appropriate lineshape functions. The absorption coefficients, lineshape parameters, etc., are obtained from the analysis. Collision-induced enhancement absorption spectra of the fundamental band of H_2 in H_2 - Ar mixtures were recorded at room temperature for a base density of 72 amagat of H_2 for several partial densities of Ar up to 440 amagat. Hexadecapole-induced U transitions, U_1(1), U_1(2), Q_1(0)+U _0(1), and Q_1(1) + U_0(1) have been identified in the spectral region 5400 -6200 cm^{-1}. A "cage" model has been proposed to account for the double transitions of H_2 - H_2 in the H _2 - Ar enhancement spectra. From the analysis of the absorption profiles, the lineshape parameters and the absorption coefficients have been determined. The collision-induced absorption spectrum of the first overtone band of HD in the pure gas was observed at 77 K for gas densities up to 320 amagat. In addition to the allowed transitions P_2(1), R_2(0), and R_2(1), the CIA transitions Q_2(J)+Q_0(J), Q_1(J)+Q_1(J), Q_2(J)+S _0(J), S_2(J)+Q_0(J), Q _1(J)+S_1(J), S_2(J)+S_0(J), and S_1(J)+S_1(J) have been observed. An analysis of the observed absorption profiles has been completed. It is found that the isotropic overlap induction mechanism does not contribute to the intensity of the band and that negative contribution to the intensity of the band comes from the mixed term (2 sqrt{3}lambda_{32}exp [-(R - sigma)/rho_{32 }]times < vJmid Qmid v^' J^'>(R/a _0)^{-4}. The fundamental band of HD has been investigated at 77 K for gas densities in the range 40-310 amagat. For the first time the collision -induced transitions of the type T_1(1) + Q_0(J), Q_1(J) + T_0(1), U_1(0) + Q_0(J), Q_1(J) + U_0(0), V_1(0) + Q_0(J), and Q _1(J) + V_0(0) for HD have been identified. Here T, U, and V transitions correspond to DeltaJ = 3, 4, and 5, respectively.

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.

In situ sensing of subsurface contamination--part I: near-infrared spectral characterization of alkanes, aromatics, and chlorinated hydrocarbons.

PubMed

Klavarioti, Maria; Kostarelos, Konstantinos; Pourjabbar, Anahita; Ghandehari, Masoud

2014-05-01

There is an imperative need for a chemical sensor capable of remote, in situ, long-term monitoring of chemical species at sites containing toxic chemical spills, specifically at chemical waste dumps, landfills, and locations with underground storage tanks. In the current research, a series of experiments were conducted measuring the near-infrared optical absorption of alkanes, aromatics, and chlorinated hydrocarbons. A spectral library was then developed to characterize the optical spectra of liquid hydrocarbons. Near-infrared analysis was chosen due to compatibility with optical fibers. The goal was to differentiate between classes of hydrocarbons and to also discriminate between compounds within a class of similar molecular structures. It was observed that unique absorption spectra can be obtained for each hydrocarbon, and this uniqueness can be used to discriminate between hydrocarbons from different families. Statistical analyses, namely, principal component analysis (PCA) and correlation coefficient (Spearman and Pearson methods), were attempted to match absorption spectra from an unknown hydrocarbon with the database with limited success. An algorithm was subsequently written to identify the characteristic peaks of each hydrocarbon that could be used to match data from an unknown chemical species with the database.

First-principles C band absorption spectra of SO2 and its isotopologues

NASA Astrophysics Data System (ADS)

Jiang, Bin; Kumar, Praveen; Kłos, Jacek; Alexander, Millard H.; Poirier, Bill; Guo, Hua

2017-04-01

The low-energy wing of the C ˜ B12 ←X˜ 1A1 absorption spectra for SO2 in the ultraviolet region is computed for the 32S,33S,34S and 36S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO2(X˜ 1A1 ) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. The isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment.

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

NASA Astrophysics Data System (ADS)

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

2018-03-01

We present here the calculation of the absorption spectrum of riboflavin in acetonitrile and dimethyl sulfoxide using a hybrid quantum/classical approach, namely the perturbed matrix method, based on quantum mechanical calculations and molecular dynamics simulations. The calculated spectra are compared to the absorption spectrum of riboflavin previously calculated in water and to the experimental spectra obtained in all three solvents. The experimentally observed variations in the absorption spectra upon change of the solvent environment are well reproduced by the calculated spectra. In addition, the nature of the excited states of riboflavin interacting with different solvents is investigated, showing that environment effects determine a recombination of the gas-phase electronic states and that such a recombination is strongly affected by the polarity of the solvent inducing significant changes in the absorption spectra.

Composition and structure of fresh ammonia clouds on Jupiter based on quantitative analysis of Galileo/NIMS and New Horizons/LEISA spectra

NASA Astrophysics Data System (ADS)

Sromovsky, L. A.; Fry, P. M.

2018-06-01

Ammonia gas has long been assumed to be the main source of condensables for the upper cloud layer on Jupiter, but distinctive spectral features associated with ammonia have been seen only rarely. Since both ammonia and NH4SH absorb in the 3 μm region, and widespread absorption in the 3 μm region was present (Sromovsky and Fry, 2010), identification of the 2 μm absorption feature of NH3 provided an opportunity to clearly establish its presence in Jovian clouds. Baines et al. (2002) succeeded in finding in Near Infrared Mapping Spectrometer (NIMS) observations one feature that had both 2 μm and 3 μm absorption, and many which were known to have absorption at 2.73 μm. They named these Spectrally Identifiable Ammonia Clouds (SIACs). They also argued that these were fresh ammonia clouds that would eventually succumb to some process that would obscure their absorption features. Detection of many more of the 2 μm features was later achieved by New Horizon's Linear Etalon Imaging Spectral Array (LEISA) instrument, which provided both the spatial and spectral resolution needed to identify these features. Here we report on the first quantitative modeling that uses NIMS spectra over a broad (1-5.2 μm) spectral range and LEISA spectra over a much narrower (1.25-2.5 μm) spectral range to constrain the cloud structure and composition of these rare cloud features and compare them to background clouds. We find that the absorption signature at 2 μm, which is well characterized in LEISA spectra, is relatively subtle and easily matched by model clouds containing spherical particles of ammonia ice with radii of 2-4 μm. The NIMS spectra, which cover both reflected sunlight as well as thermal emission regions are more difficult to model with cloud materials plausibly present in Jupiter's atmosphere. The best signal/noise spectra obtained from NIMS provide a relatively sparse sampling of the spectrum, which does not establish the detailed shape of the 3 μm absorption region. NIMS SIAC spectra with much denser spectral sampling are limited by much higher noise levels that degrade the features that are key to identifying cloud composition. The structure which best matches the wide range NIMS SIAC spectra contains two overlapping NH3 clouds with a bi-modal size distribution over an optically thick NH4SH cloud. The bi-modal distribution may be a result of modeling non-spherical, possibly fractal aggregate, particles with spheres.

A Sensitivity Analysis Comparing Two Procedures for Adjusting As-Measured Spectra to Reference Conditions : SAE ARP 866A vs. ISO 9613-1/ANSI S1.26-1995.

DOT National Transportation Integrated Search

2002-05-01

Two procedures for adjusting as-measured test-day spectra to reference day conditions : the Society of Automotive Engineers (SAE) Aerospace Recommended Practice (ARP) : No. 866A (866A) and a procedure utilizing pure-tone absorption equations, ...

Structural properties and UV to NIR absorption spectra of metal-free phthalocyanine (H2Pc) thin films P. B. Thakor, P. N. Gajjar and A. R. Jani: Different reference systems in the study of structural properties of some simple liquid metals Shazia Bashir, M. S. Rafique, M. Khaleeq-ur-Rahman, Faizan-ul-Haq and B. R. Alvina: CO2 and Nd:YAG laser radiation induced damage in aluminium Smail Bougouffa: The study of atomic transitions by use of Numerov technique in schematic model

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Farid, A. M.; Attia, A. A.; Ali, H. A. M.

The structural properties and absorption spectra of H2Pc thin films have been studied. The films used in these studies were thermally evaporated on glass/quartz substrates with thickness ranging from 60 to 460 nm. The XRD studies of H2Pc thin films showed that the as-deposited films have a-form with monoclinic system. The mean crystallite size (L), the dislocation density (d) and the strain (x) were evaluated. The molecular structure of H2Pc thin films is confirmed by analysis of (FTIR) spectra. The surface morphology of H2Pc thin films was examined by scanning electron microscope. The absorption spectra of H2Pc recorded in the UV - VIS - IR region for the as-deposited and the annealed thin films of different thickness have been analyzed. The spectra showed two absorption bands namely the Q-band and the Soret (B)-band. The Q-band shows its characteristic splitting (Davydove splitting) with DQ = 0.21 eV. Values of some important optical parameters, namely optical absorption coefficient (a¢), molar extinction coefficient (emolar), half-band-width (Dl), electronic dipole strength (q2) and oscillator strength (f) were calculated. The fundamental and the onset of the indirect energy gaps were also determined as 2.47 and 1.4 eV, respectively.

Laser induced optical bleaching in Ge{sub 12}Sb{sub 25}S{sub 63} chalcogenide thin film

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

Naik, Ramakanta, E-mail: ramakanta.naik@gmail.com; Jena, S.; Sahoo, N. K.

2015-06-24

Photo induced effects of Ge{sub 12}Sb{sub 25}S{sub 63} films illuminated with 532 nm laser light is investigated from transmission spectra measured by FTIR spectroscopy. The material exhibit photo bleaching (PB) when exposed to band gap laser for a prolonged time in vacuum. The PB is ascribed to structural changes inside the film as well as surface photo oxidation. The amorphous nature of thin films was detected by X-ray diffraction. The chemical composition of the deposited thin films was examined by Energy Dispersive X-ray Analysis (EDAX). The refractive indices of the films were obtained from the transmission spectra based on inverse synthesismore » method, and the optical band gaps were derived from optical absorption spectra using the Tauc plot. The dispersion of the refractive index is discussed in terms of the single-oscillator Wemple–DiDomenico model. It was found that, the mechanism of the optical absorption follows the rule of the allowed non-direct transition. Raman spectra analysis also supports the optical changes.« less

Unambiguous Spectral Evidence for High- (and Low-) Calcium Pyroxene in Asteroids and Meteorites

NASA Technical Reports Server (NTRS)

Sunshine, J. M.; Bus, S. J.; Burbine, T. H.; McCoy, T. J.; Binzel, R. P.

2001-01-01

Spectroscopy remains a powerful tool for inferring the modal mineralogy and mafic mineral composition of asteroid surfaces. Since similar measurements can be made on meteorite samples, spectroscopy can help link the two populations and add spatial and geologic context to detailed geochemical knowledge derived from meteorite samples. For example, analysis of the recent NEAR-Shoemaker mission to Eros include detailed study of NIS spectra to assess the affinity of Eros to ordinary chondrites. As discussed in these studies, pyroxene (PYX) and olivine (OLV) absorption are readily detectable in the spectra. Furthermore, subtleties in band parameters (position vs. area) suggest the presence of both low- and high-calcium pyroxene (LCP and HCP), as expected from the petrology of ordinary chondrites. However unambiguous identification and detailed compositional inferences for both LCP and HCP (and OLV) are difficult from band parameters analysis. In this study, we examine spectra of S-asteroids and meteorites with the Modified Gaussian Model (MGM), an absorption band model, to explore the role of HCP in these silicate-rich spectra.

Unambiguous Spectral Evidence for High- (and Low-) Calcium Pyroxene In Asteroids and Meteorites

NASA Technical Reports Server (NTRS)

Sunshine, J. M.; Bus, S. J.; Burbine, T. H.; McCoy, T. J.; Binzel, R. P.

2001-01-01

Spectroscopy remains a powerful tool for inferring the modal mineralogy and mafic mineral composition of asteroid surfaces. Since similar measurements can be made on meteorite samples, spectroscopy can help link the two populations and add spatial and geologic context to detailed geo knowledge derived from meteorite samples. For example, analysis of the recent NEAR-Shoemaker mission to Eros include detailed study of NIS spectra to assess the affinity of Eros to ordinary chondrites. As discussed in these studies, pyrox (PYX) and olivine (OLV) absorption are readily detectable in the spectra. Furthermore, subtleties in band parameters (position vs. area) suggest the presence of both low- and high-calcium pyroxene (LCP and HCP), as expected from the petrology of ordinary chondrites. However unambiguous identification and detailed compositional inferences for both LCP and HCP (and OLV) are difficult from band parameters analysis. In this study, we examine spectra of S-asteroids and meteorites with the Modified Gaussian Model (MGM), an absorption band model, to explore the role of HCP in these silicate-rich spectra.

Identification of Uranyl Minerals Using Oxygen K-Edge X Ray Absorption Spectroscopy

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

Ward, Jesse D.; Bowden, Mark E.; Resch, Charles T.

2016-03-01

Uranium analysis is consistently needed throughout the fuel cycle, from mining to fuel fabrication to environmental monitoring. Although most of the world’s uranium is immobilized as pitchblende or uraninite, there exists a plethora of secondary uranium minerals, nearly all of which contain the uranyl cation. Analysis of uranyl compounds can provide clues as to a sample’s facility of origin and chemical history. X-ray absorption spectroscopy is one technique that could enhance our ability to identify uranium minerals. Although there is limited chemical information to be gained from the uranium X-ray absorption edges, recent studies have successfully used ligand NEXAFS tomore » study the physical chemistry of various uranium compounds. This study extends the use of ligand NEXAFS to analyze a suite of uranium minerals. We find that major classes of uranyl compounds (carbonate, oxyhydroxide, silicate, and phosphate) exhibit characteristic lineshapes in the oxygen K-edge absorption spectra. As a result, this work establishes a library of reference spectra that can be used to classify unknown uranyl minerals.« less

Photochemically Generated Thiyl Free Radicals Observed by X-ray Absorption Spectroscopy

DOE PAGES

Sneeden, Eileen Y.; Hackett, Mark J.; Cotelesage, Julien J. H.; ...

2017-07-27

Sulfur-based thiyl radicals are known to be involved in a wide range of chemical and biological processes, but they are often highly reactive, which makes them difficult to observe directly. We report herein X-ray absorption spectra and analysis that support the direct observation of two different thiyl species generated photochemically by X-ray irradiation. The thiyl radical sulfur K-edge X-ray absorption spectra of both species are characterized by a uniquely low energy transition at about 2465 eV, which occurs at a lower energy than any previously observed feature at the sulfur K-edge and corresponds to a 1s → 3p transition tomore » the singly occupied molecular orbital of the free radical. In conclusion, our results constitute the first observation of substantial levels of thiyl radicals generated by X-ray irradiation and detected by sulfur K-edge X-ray absorption spectroscopy.« less

Optical absorption and scattering spectra of pathological stomach tissues

NASA Astrophysics Data System (ADS)

Giraev, K. M.; Ashurbekov, N. A.; Lakhina, M. A.

2011-03-01

Diffuse reflection spectra of biotissues in vivo and transmission and reflection coefficients for biotissues in vitro are measured over 300-800 nm. These data are used to determine the spectral absorption and scattering indices and the scattering anisotropy factor for stomach mucous membranes under normal and various pathological conditions (chronic atrophic and ulcerous defects, malignant neoplasms). The most importan tphysiological (hemodynamic and oxygenation levels) and structural-morphological (scatterer size and density) parameters are also determined. The results of a morphofunctional study correlate well with the optical properties and are consistent with data from a histomorphological analysis of the corresponding tissues.

Absorption, fluorescence and second harmonic generation in Cr3+-doped BiB3O6 glasses

NASA Astrophysics Data System (ADS)

Kuznik, W.; Fuks-Janczarek, I.; Wojciechowski, A.; Kityk, I. V.; Kiisk, V.; Majchrowski, A.; Jaroszewicz, L. R.; Brik, M. G.; Nagy, G. U. L.

2015-06-01

Synthesis, spectral properties and photoinduced nonlinear optical effects of chromium-doped BiB3O6 glass are studied in the present paper. Absorption, excitation and time resolved luminescence spectra are presented and luminescence decay behavior is discussed. Detailed analysis of the obtained spectra (assignment of the most prominent spectral features in terms of the corresponding Cr3+ energy levels, crystal field strength Dq, Racah parameters B and C) was performed. A weak photostimulated second harmonic generation signal was found to increase drastically due to poling by proton implantation in the investigated sample.

Determination of oxidation state of iron in normal and pathologically altered human aortic valves

NASA Astrophysics Data System (ADS)

Czapla-Masztafiak, J.; Lis, G. J.; Gajda, M.; Jasek, E.; Czubek, U.; Bolechała, F.; Borca, C.; Kwiatek, W. M.

2015-12-01

In order to investigate changes in chemical state of iron in normal and pathologically altered human aortic valves X-ray absorption spectroscopy was applied. Since Fe is suspected to play detrimental role in aortic valve stenosis pathogenesis the oxidation state of this element has been determined. The experimental material consisted of 10 μm sections of valves excised during routine surgery and from autopsies. The experiment was performed at the MicroXAS beamline of the SLS synchrotron facility in Villigen (Switzerland). The Fe K-edge XANES spectra obtained from tissue samples were carefully analyzed and compared with the spectra of reference compounds containing iron in various chemical structures. The analysis of absorption edge position and shape of the spectra revealed that both chemical forms of iron are presented in valve tissue but Fe3+ is the predominant form. Small shift of the absorption edge toward higher energy in the spectra from stenotic valve samples indicates higher content of the Fe3+ form in pathological tissue. Such a phenomenon suggests the role of Fenton reaction and reactive oxygen species in the etiology of aortic valve stenosis. The comparison of pre-edge regions of XANES spectra for control and stenotic valve tissue confirmed no differences in local symmetry or spin state of iron in analyzed samples.

Excitonic nature of optical transitions in electroabsorption spectra of perovskite solar cells

NASA Astrophysics Data System (ADS)

Ruf, Fabian; Magin, Alice; Schultes, Moritz; Ahlswede, Erik; Kalt, Heinz; Hetterich, Michael

2018-02-01

We investigate the electronic structure of solution-processed perovskite solar cells using temperature-dependent electroabsorption (EA) spectroscopy. Simultaneous measurements of absorption and electromodulated spectra of semitransparent methylammonium lead iodide solar cells facilitate a direct comparison of the specific features. The EA spectra can be transformed to peak-like line shapes utilizing an approach based on the Kramers-Kronig relations. The resulting peak positions correspond well to the discrete excitonic—rather than the continuum—contribution of the absorption spectra derived from generalized Elliott fits. This indicates the excitonic nature of the observed EA resonance and is found to be consistent over the whole temperature range investigated (from T = 10 K up to room temperature). To further confirm these findings, a line shape analysis of the measured EA spectra was performed. The best agreement was achieved using a first-derivative-like functional form which is expected for excitonic systems and supports the conclusion of an excitonic optical transition. Exciton binding energies EB are estimated for the orthorhombic and tetragonal phases as 26 meV and 19 meV, respectively. Nevertheless, power-conversion efficiencies η up to 13% (11.5% stabilized) demonstrate good charge-carrier separation in the devices due to sufficient thermal dissociation and Sommerfeld-enhanced absorption.

Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum.

PubMed

Chantler, C T; Bourke, J D

2014-04-09

X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model.

Vibrationally high-resolved electronic spectra of MCl2 (M=C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2(.).

PubMed

Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

2016-10-05

We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group. Copyright © 2016 Elsevier B.V. All rights reserved.

NIR remission spectroscopy of turbid media

NASA Astrophysics Data System (ADS)

Krauter, P.; Foschum, F.; Kienle, A.

2013-06-01

We present a method for the determination of absorption spectra in VIS and NIR spectra of turbid media without the need for calibration. Measurements of the absorption spectra of a phantom and butter are presented.

Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

NASA Astrophysics Data System (ADS)

Pedersen, Thomas G.

2000-12-01

The recently proposed particle-in-a-box model of one-dimensional excitons in conjugated polymers is applied in calculations of optical absorption and electroabsorption spectra. It is demonstrated that for polymers of long conjugation length a superposition of single exciton resonances produces a line shape characterized by a square-root singularity in agreement with experimental spectra near the absorption edge. The effects of finite conjugation length on both absorption and electroabsorption spectra are analyzed.

Plant phenolics and absorption features in vegetation reflectance spectra near 1.66 μm

NASA Astrophysics Data System (ADS)

Kokaly, Raymond F.; Skidmore, Andrew K.

2015-12-01

Past laboratory and field studies have quantified phenolic substances in vegetative matter from reflectance measurements for understanding plant response to herbivores and insect predation. Past remote sensing studies on phenolics have evaluated crop quality and vegetation patterns caused by bedrock geology and associated variations in soil geochemistry. We examined spectra of pure phenolic compounds, common plant biochemical constituents, dry leaves, fresh leaves, and plant canopies for direct evidence of absorption features attributable to plant phenolics. Using spectral feature analysis with continuum removal, we observed that a narrow feature at 1.66 μm is persistent in spectra of manzanita, sumac, red maple, sugar maple, tea, and other species. This feature was consistent with absorption caused by aromatic Csbnd H bonds in the chemical structure of phenolic compounds and non-hydroxylated aromatics. Because of overlapping absorption by water, the feature was weaker in fresh leaf and canopy spectra compared to dry leaf measurements. Simple linear regressions of feature depth and feature area with polyphenol concentration in tea resulted in high correlations and low errors (% phenol by dry weight) at the dry leaf (r2 = 0.95, RMSE = 1.0%, n = 56), fresh leaf (r2 = 0.79, RMSE = 2.1%, n = 56), and canopy (r2 = 0.78, RMSE = 1.0%, n = 13) levels of measurement. Spectra of leaves, needles, and canopies of big sagebrush and evergreens exhibited a weak absorption feature centered near 1.63 μm, short ward of the phenolic compounds, possibly consistent with terpenes. This study demonstrates that subtle variation in vegetation spectra in the shortwave infrared can directly indicate biochemical constituents and be used to quantify them. Phenolics are of lesser abundance compared to the major plant constituents but, nonetheless, have important plant functions and ecological significance. Additional research is needed to advance our understanding of the spectral influences of plant phenolics and terpenes relative to dominant leaf biochemistry (water, chlorophyll, protein/nitrogen, cellulose, and lignin).

In vivo imaging of scattering and absorption properties of exposed brain using a digital red-green-blue camera

NASA Astrophysics Data System (ADS)

Nishidate, Izumi; Yoshida, Keiichiro; Kawauchi, Satoko; Sato, Shunichi; Sato, Manabu

2014-03-01

We investigate a method to estimate the spectral images of reduced scattering coefficients and the absorption coefficients of in vivo exposed brain tissues in the range from visible to near-infrared wavelength (500-760 nm) based on diffuse reflectance spectroscopy using a digital RGB camera. In the proposed method, the multi-spectral reflectance images of in vivo exposed brain are reconstructed from the digital red, green blue images using the Wiener estimation algorithm. The Monte Carlo simulation-based multiple regression analysis for the absorbance spectra is then used to specify the absorption and scattering parameters of brain tissue. In this analysis, the concentration of oxygenated hemoglobin and that of deoxygenated hemoglobin are estimated as the absorption parameters whereas the scattering amplitude a and the scattering power b in the expression of μs'=aλ-b as the scattering parameters, respectively. The spectra of absorption and reduced scattering coefficients are reconstructed from the absorption and scattering parameters, and finally, the spectral images of absorption and reduced scattering coefficients are estimated. The estimated images of absorption coefficients were dominated by the spectral characteristics of hemoglobin. The estimated spectral images of reduced scattering coefficients showed a broad scattering spectrum, exhibiting larger magnitude at shorter wavelengths, corresponding to the typical spectrum of brain tissue published in the literature. In vivo experiments with exposed brain of rats during CSD confirmed the possibility of the method to evaluate both hemodynamics and changes in tissue morphology due to electrical depolarization.

Temperature dependence of Fe/++/ crystal field spectra - Implications to mineralogical mapping of planetary surfaces

NASA Technical Reports Server (NTRS)

Sung, C.-M.; Singer, R. B.; Parkin, K. M.; Burns, R. G.; Osborne, M.

1977-01-01

Results are reported of Fe(++) crystal field spectral measurements for olivines and pyroxenes up to 400 C. The results are correlated with crystal structure data at elevated temperatures, and the validity of remote-sensed identifications of minerals on hot surfaces of the moon and Mercury is assessed. Two techniques were used to obtain spectra of minerals at elevated temperatures using a spectrophotometer. One employed a diamond cell assembly or a specially designed sample holder to measure polarized absorption spectra of heated single crystals. For the other technique, a sample holder was designed to attach to a diffuse reflectance accessory to produce reflectance spectra of heated powdered samples. Polarized absorption spectra of forsterite at 20-400 C are shown in a graph. Other graphs show the temperature dependence of Fe(++) crystal field bands in olivines, the diffuse reflectance spectra of olivine at 40-400 C, the polarization absorption spectra of orthopyroxene at 30-400 C, the diffuse reflectance spectra of pigeonite at 40-400 C, and unpolarized absorption spectra of lunar pyroxene from Apollo 15 rock 15058.

Far-ultraviolet Spectroscopy of the Nova-like Variable KQ Monocerotis: A New SW Sextantis Star?

NASA Astrophysics Data System (ADS)

Wolfe, Aaron; Sion, Edward M.; Bond, Howard E.

2013-06-01

New optical spectra obtained with the SMARTS 1.5 m telescope and archival International Ultraviolet Explorer (IUE) far-ultraviolet (FUV) spectra of the nova-like variable KQ Mon are discussed. The optical spectra reveal Balmer lines in absorption as well as He I absorption superposed on a blue continuum. The 2011 optical spectrum is similar to the KPNO 2.1 m IIDS spectrum we obtained 33 years earlier except that the Balmer and He I absorption is stronger in 2011. Far-ultraviolet IUE spectra reveal deep absorption lines due to C II, Si III, Si IV, C IV, and He II, but no P Cygni profiles indicative of wind outflow. We present the results of the first synthetic spectral analysis of the IUE archival spectra of KQ Mon with realistic optically thick, steady-state, viscous accretion-disk models with vertical structure and high-gravity photosphere models. We find that the photosphere of the white dwarf (WD) contributes very little FUV flux to the spectrum and is overwhelmed by the accretion light of a steady disk. Disk models corresponding to a WD mass of ~0.6 M ⊙, with an accretion rate of order 10-9 M ⊙ yr-1 and disk inclinations between 60° and 75°, yield distances from the normalization in the range of 144-165 pc. KQ Mon is discussed with respect to other nova-like variables. Its spectroscopic similarity to the FUV spectra of three definite SW Sex stars suggests that it is likely a member of the SW Sex class and lends support to the possibility that the WD is magnetic.

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.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

NASA Astrophysics Data System (ADS)

Shimada, Toru; Hasegawa, Takeshi

2017-10-01

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

PubMed

Shimada, Toru; Hasegawa, Takeshi

2017-10-05

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

Electromagnetic-radiation absorption by water

NASA Astrophysics Data System (ADS)

Lunkenheimer, P.; Emmert, S.; Gulich, R.; Köhler, M.; Wolf, M.; Schwab, M.; Loidl, A.

2017-12-01

Why does a microwave oven work? How does biological tissue absorb electromagnetic radiation? Astonishingly, we do not have a definite answer to these simple questions because the microscopic processes governing the absorption of electromagnetic waves by water are largely unclarified. This absorption can be quantified by dielectric loss spectra, which reveal a huge peak at a frequency of the exciting electric field of about 20 GHz and a gradual tailing off toward higher frequencies. The microscopic interpretation of such spectra is highly controversial and various superpositions of relaxation and resonance processes ascribed to single-molecule or molecule-cluster motions have been proposed for their analysis. By combining dielectric, microwave, THz, and far-infrared spectroscopy, here we provide nearly continuous temperature-dependent broadband spectra of water. Moreover, we find that corresponding spectra for aqueous solutions reveal the same features as pure water. However, in contrast to the latter, crystallization in these solutions can be avoided by supercooling. As different spectral contributions tend to disentangle at low temperatures, this enables us to deconvolute them when approaching the glass transition under cooling. We find that the overall spectral development, including the 20 GHz feature (employed for microwave heating), closely resembles the behavior known for common supercooled liquids. Thus water's absorption of electromagnetic waves at room temperature is not unusual but very similar to that of glass-forming liquids at elevated temperatures, deep in the low-viscosity liquid regime, and should be interpreted along similar lines.

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.

Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

DTIC Science & Technology

2016-03-31

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9675 Absorption-Edge-Modulated Transmission Spectra for Water Contaminant ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring...Unlimited Unclassified Unlimited 35 Samuel G. Lambrakos (202) 767-2601 Monitoring of contaminants associated with specific water resources using

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

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

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

DOE PAGES

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; ...

2018-03-23

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Characterization of Lignin in Situ by Photoacoustic Spectroscopy

PubMed Central

Gould, J. Michael

1982-01-01

Photoacoustic spectroscopy is a recently developed nondestructive analytical technique that provides ultraviolet, visible, and infrared absorption spectra from intensely light scattering, solid, and/or optically opaque materials not suitable for conventional spectrophotometric analysis. In wood and other lignocellulosics, the principal ultraviolet absorption bands, in the absence of photosynthetic pigments, arise from the aromatic lignin component of the cell walls. Photoacoustic spectra of extracted lignin fragments (milled wood lignin) and synthetic lignin-like polymers contain a single major absorption band at 280 nanometers with an absorption tail extending beyond 400 nanometers. Photoacoustic spectra of pine, maple, and oak lignin in situ contain a broad primary absorption band at 300 nanometers and a longer wavelength shoulder around 370 nanometers. Wheat lignin in situ, on the other hand, exhibits two principle absorption peaks, at 280 nanometers and 320 nanometers. The presence of absorption bands at wavelengths greater than 300 nanometers in intact lignin could result from (a) interacting, nonconjugated chromophores, or (b) the presence of more highly conjugated structural components formed as the result of oxidation of the polymer. Evidence for the latter comes from the observation that, on the outer surface of senescent, field-dried wheat culms (stems), new absorption bands in the 350 to 400 nanometer region predominate. These new bands are less apparent on the outer surface of presenescent wheat culms and are virtually absent on the inner surface of either senescent or presenescent culms, suggesting that the appearance of longer wavelength absorption bands in senescent wheat is the result of accumulated photochemical modifications of the ligin polymer. These studies also demonstrate photoacoustic spectroscopy to be an important new tool for the investigation of insoluble plant components. PMID:16662709

Application of x-ray absorption fine structure (XAFS) to local-order analysis in Fe-Cr maghemite-like materials

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

Montero-Cabrera, M. E., E-mail: elena.montero@cimav.edu.mx; Fuentes-Cobas, L. E.; Macías-Ríos, E.

2015-07-23

The maghemite-like oxide system γ-Fe{sub 2-x}Cr{sub x}O{sub 3} (x=0.75, 1 and 1.25) was studied by X-ray absorption fine structure (XAFS) and by synchrotron radiation X-ray diffraction (XRD). Measurements were performed at the Stanford Synchrotron Radiation Lightsource at room temperature, at beamlines 2-1, 2-3 and 4-3. High-resolution XRD patterns were processed by means of the Rietveld method. In cases of atoms being neighbors in the Periodic Table, the order/disorder degree of the considered solutions is indiscernible by “normal” (absence of “anomalous scattering”) diffraction experiments. Thus, maghemite-like materials were investigated by XAFS in both Fe and Cr K-edges to clarify, via short-rangemore » structure characterization, the local ordering of the investigated system. Athena and Artemis graphic user interfaces for IFEFFIT and FEFF8.4 codes were employed for XAFS spectra interpretation. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure (XANES) transitions were performed. By analysis of the Cr K-edge XANES, it has been confirmed that Cr is located in an octahedral environment. Fitting of the extended X-ray absorption fine structure (EXAFS) spectra was performed under the consideration that the central atom of Fe is allowed to occupy octa- and tetrahedral positions, while Cr occupies only octahedral ones. Coordination number of neighboring atoms, interatomic distances and their quadratic deviation average were determined for x=1, by fitting simultaneously the EXAFS spectra of both Fe and Cr K-edges. The results of fitting the experimental spectra with theoretical standards showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO{sub 3})« less

Arsenic speciation in solids using X-ray absorption spectroscopy

USGS Publications Warehouse

Foster, Andrea L.; Kim, Chris S.

2014-01-01

One of the most important aims of this review is to clarify the different types of analysis that are performed on As-XAS spectra, and to describe the benefits, drawbacks, and limitations of each. Arsenic XAS spectra are analyzed to obtain one or more of the following types of information (in increasing order of sophistication):

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.

Quantitative interpretations of Visible-NIR reflectance spectra of blood.

PubMed

Serebrennikova, Yulia M; Smith, Jennifer M; Huffman, Debra E; Leparc, German F; García-Rubio, Luis H

2008-10-27

This paper illustrates the implementation of a new theoretical model for rapid quantitative analysis of the Vis-NIR diffuse reflectance spectra of blood cultures. This new model is based on the photon diffusion theory and Mie scattering theory that have been formulated to account for multiple scattering populations and absorptive components. This study stresses the significance of the thorough solution of the scattering and absorption problem in order to accurately resolve for optically relevant parameters of blood culture components. With advantages of being calibration-free and computationally fast, the new model has two basic requirements. First, wavelength-dependent refractive indices of the basic chemical constituents of blood culture components are needed. Second, multi-wavelength measurements or at least the measurements of characteristic wavelengths equal to the degrees of freedom, i.e. number of optically relevant parameters, of blood culture system are required. The blood culture analysis model was tested with a large number of diffuse reflectance spectra of blood culture samples characterized by an extensive range of the relevant parameters.

DFT study of the effect of substituents on the absorption and emission spectra of Indigo

PubMed Central

2012-01-01

Background Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package. Results Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra. Conclusions The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased. PMID:22809100

Absorption spectra analysis of hydrated uranium(III) complex chlorides

NASA Astrophysics Data System (ADS)

Karbowiak, M.; Gajek, Z.; Drożdżyński, J.

2000-11-01

Absorption spectra of powdered samples of hydrated uranium(III) complex chlorides of the formulas NH 4UCl 4 · 4H 2O and CsUCl 4 · 3H 2O have been recorded at 4.2 K in the 4000-26 000 cm -1 range. The analysis of the spectra enabled the determination of crystal-field parameters and assignment of 83 and 77 crystal-field levels for the tetrahydrate and trihydrate, respectively. The energies of the levels were computed by applying a simplified angular overlap model as well as a semiempirical Hamiltonian representing the combined atomic and crystal-field interactions. Ab initio calculations have enabled the application of a simplified parameterization and the determination of the starting values of the AOM parameters. The received results have proved that the AOM approach can quite well predict both the structure of the ground multiplet and the positions of the crystal-field levels in the 17 000-25 000 cm -1 range, usually obscured by strong f-d bands.

An x-ray absorption study of the iron site in bacterial photosynthetic reaction centers.

PubMed Central

Bunker, G; Stern, E A; Blankenship, R E; Parson, W W

1982-01-01

Measurements were made of the extended x-ray absorption fine structure (EXAFS) of the iron site in photosynthetic reaction centers from the bacterium Rhodopseudomonas sphaeroides. Forms with two quinones, two quinones with added o-phenanthroline, and one quinone were studied. Only the two forms containing two quinones maintained their integrity and were analyzed. The spectra show directly that the added o-phenanthroline does not chelate the iron atom. Further analysis indicates that the iron is octahedrally coordinated by nitrogen and/or oxygen atoms located at various distances, with the average value of about 2.14 A. The analysis suggests that most of the ligands are nitrogens and that three of the nitrogen ligands belong to histidine rings. This interpretation accounts for several unusual features of the EXAFS spectrum. We speculate that the quinones are bound to the histidine rings in some manner. Qualitative features of the absorption edge spectra also are discussed and are related to the Fe-ligand distance. PMID:6977382

Thermal denaturation of protein studied by terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Fu, Xiuhua; Li, Xiangjun; Liu, Jianjun; Du, Yong; Hong, Zhi

2012-12-01

In this study, the absorption spectra of native or thermal protein were measured in 0.2-1.4THz using terahertz time-domain spectroscopy (THz-TDS) system at room temperature, their absorption spectra and the refractive spectra were obtained. Experimental results indicate that protein both has strong absorption but their characteristics were not distinct in the THz region, and the absorption decreased during thermal denatured state. In order to prove protein had been denatured, we used Differential scanning calorimeter (DSC) measured their denatured temperature, from their DSC heating traces, collagen Td=101℃, Bovine serum albumin Td=97℃. While we also combined the Fourier transform infrared spectrometer (FTIR) to investigate their secondary and tertiary structure before and after denatuation, but the results did not have the distinct changes. We turned the absorption spectra and the refractive spectra to the dielectric spectra, and used the one-stage Debye model simulated the terahertz dielectric spectra of protein before and after denaturation. This research proved that the terahertz spectrum technology is feasible in testing protein that were affected by temperature or other factors which can provide theoretical foundation in the further study about the THz spectrum of protein and peptide temperature stability.

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

Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

NASA Astrophysics Data System (ADS)

Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

2016-12-01

Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

X-ray absorption of a warm dense aluminum plasma created by an ultra-short laser pulse

NASA Astrophysics Data System (ADS)

Lecherbourg, L.; Renaudin, P.; Bastiani-Ceccotti, S.; Geindre, J.-P.; Blancard, C.; Cossé, P.; Faussurier, G.; Shepherd, R.; Audebert, P.

2007-05-01

Point-projection K-shell absorption spectroscopy has been used to measure absorption spectra of transient aluminum plasma created by an ultra-short laser pulse. The 1s-2p and 1s-3p absorption lines of weakly ionized aluminum were measured for an extended range of densities in a low-temperature regime. Independent plasma characterization was obtained using frequency domain interferometry diagnostic (FDI) that allows the interpretation of the absorption spectra in terms of spectral opacities. A detailed opacity code using the density and temperature inferred from the FDI reproduce the measured absorption spectra except in the last stage of the recombination phase.

Ultrafast X-Ray Absorption Spectroscopy of Isochorically Heated Warm Dense Matter

NASA Astrophysics Data System (ADS)

Engelhorn, Kyle Craig

This dissertation will present a series of new tools, together with new techniques, focused on the understanding of warm and dense matter. We report on the development of a high time resolution and high detection efficiency x-ray camera. The camera is integrated with a short pulse laser and an x-ray beamline at the Advanced Light Source synchrotron. This provides an instrument for single shot, broadband x-ray absorption spectroscopy of warm and dense matter with 2 picosecond time resolution. Warm and dense matter is created by isochorically heating samples of known density with an ultrafast optical laser pulse, and X-ray absorption spectroscopy probes the unoccupied electronic density of states before the onset of hydrodynamic expansion and electron-ion equilibrium is reached. Measured spectra from a variety of materials are compared with first principle molecular dynamics and density functional theory calculations. In heated silicon dioxide spectra, two novel pre-edge features are observed, a peak below the band gap and absorption within the band gap, while a reduction was observed in the features above the edge. From consideration of the calculated spectra, the peak below the gap is attributed to valence electrons that have been promoted to the conduction band, the absorption within the gap is attributed to broken Si-O bonds, and the reduction above the edge is attributed to an elevated ionic temperature. In heated copper spectra, a time-dependent shift and broadening of the absorption edge are observed, consistent with and elevated electron temperature. The temporal evolution of the electronic temperature is accurately determined by fitting the measured spectra with calculated spectra. The electron-ion equilibration is studied with a two-temperature model. In heated nickel spectra, a shift of the absorption edge is observed. This shift is found to be inconsistent with calculated spectra and independent of incident laser fluence. A shift of the chemical potential is applied to the calculated spectra to obtain satisfactory agreement with measured spectra.

Two-photon absorption spectra of carotenoids compounds

NASA Astrophysics Data System (ADS)

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

2011-05-01

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

Theoretical Prediction of Si 2–Si 33 Absorption Spectra

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

Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei

Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

Theoretical Prediction of Si 2–Si 33 Absorption Spectra

DOE PAGES

Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei; ...

2017-07-07

Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

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.

First Time Rapid and Accurate Detection of Massive Number of Metal Absorption Lines in the Early Universe Using Deep Neural Network

NASA Astrophysics Data System (ADS)

Zhao, Yinan; Ge, Jian; Yuan, Xiaoyong; Li, Xiaolin; Zhao, Tiffany; Wang, Cindy

2018-01-01

Metal absorption line systems in the distant quasar spectra have been used as one of the most powerful tools to probe gas content in the early Universe. The MgII λλ 2796, 2803 doublet is one of the most popular metal absorption lines and has been used to trace gas and global star formation at redshifts between ~0.5 to 2.5. In the past, machine learning algorithms have been used to detect absorption lines systems in the large sky survey, such as Principle Component Analysis, Gaussian Process and decision tree, but the overall detection process is not only complicated, but also time consuming. It usually takes a few months to go through the entire quasar spectral dataset from each of the Sloan Digital Sky Survey (SDSS) data release. In this work, we applied the deep neural network, or “ deep learning” algorithms, in the most recently SDSS DR14 quasar spectra and were able to randomly search 20000 quasar spectra and detect 2887 strong Mg II absorption features in just 9 seconds. Our detection algorithms were verified with previously released DR12 and DR7 data and published Mg II catalog and the detection accuracy is 90%. This is the first time that deep neural network has demonstrated its promising power in both speed and accuracy in replacing tedious, repetitive human work in searching for narrow absorption patterns in a big dataset. We will present our detection algorithms and also statistical results of the newly detected Mg II absorption lines.

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

DTIC Science & Technology

2017-10-31

of isolated molecules and that of bulk systems. DFT calculated absorption spectra represent quantitative estimates that can be correlated with...spectra, can be correlated with the presence of these hydrocarbons (see reference [1]). Accordingly, the molecular structure and IR absorption spectra of...associated with different types of ambient molecules, e.g., H2O, in order to apply background subtraction or spectral-signature- correlation algorithms

Microanalysis of iron oxidation state in iron oxides using X Ray Absorption Near Edge Structure (XANES)

NASA Technical Reports Server (NTRS)

Sutton, S. R.; Delaney, J.; Bajt, S.; Rivers, M. L.; Smith, J. V.

1993-01-01

An exploratory application of x ray absorption near edge structure (XANES) analysis using the synchrotron x ray microprobe was undertaken to obtain Fe XANES spectra on individual sub-millimeter grains in conventional polished sections. The experiments concentrated on determinations of Fe valence in a suite of iron oxide minerals for which independent estimates of the iron speciation could be made by electron microprobe analysis and x ray diffraction.

Theory and Simulation of Exoplanetary Atmospheric Haze: Giant Spectral Line Broadening

NASA Astrophysics Data System (ADS)

Sadeghpour, Hossein; Felfeli, Zineb; Kharchenko, Vasili; Babb, James; Vrinceanu, Daniel

2018-01-01

Prominent spectral features in observed transmission spectra of exoplanets are obscured. Atmospheric haze is the leading candidate for the flattening of spectral transmission of expolanetray occultation, but also for solar system planets, Earth and cometary atmospheres. Such spectra which carry information about how the planetary atmospheres become opaque to stellar light in transit, show broad absorption where strong absorption lines from sodium or potassium and water are predicted to exist. In this work, we develop a detailed atomistic theoretical model, taking into account interaction between an atomic or molecular radiator with dust and haze particulates. Our model considers a realistic structure of haze particulates from small seed particles up to sub-micron irregularly shaped aggregates. This theory of interaction between haze and radiator particles allows to consider nearly all realistic structure, size and chemical composition of haze particulates. The computed shift and broadening of emission spectra will include both quasi-static (mean field) and collisional (pressure) shift and broadening. Our spectral calculations will be verified with available laboratory experimental data on spectra of alkali atoms in liquid droplet, solid ice, dust and dense gaseous environments. The simplicity, elegance and generality of the proposed model makes it amenable to a broad community of users in astrophysics and chemistry. The verified models can be used for analysis of emission and absorption spectra of alkali atoms from exoplanets, solar system planets, satellites and comets.

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

DTIC Science & Technology

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited-State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited-state

Visible absorption properties of radiation exposed XR type-T radiochromic film.

PubMed

Butson, Martin J; Cheung, Tsang; Yu, Peter K N

2004-10-07

The visible absorption spectra of Gafchromic XR type-T radiochromic film have been investigated to analyse the dosimetry characteristics of the film with visible light densitometers. Common densitometers can use photospectrometry, fluorescent light (broad-band visible), helium neon (632 nm), light emitting diode (LED) or other specific bandwidth spectra. The visible absorption spectra of this film when exposed to photon radiation show peaks at 676 nm and 618 nm at 2 Gy absorbed doses which shift to slightly lower wavelengths (662 nm and 612 nm at 8 Gy absorbed dose) at higher doses. This is similar to previous models of Gafchromic film such as MD-55-2 and HS but XR type-T also includes a large absorption at lower visible wavelengths due to 'yellow' dyes placed within the film to aid with visible recognition of the film exposure level. The yellow dye band pass is produced at approximately 520 nm to 550 nm and absorbs wavelengths lower than this value within the visible spectrum. This accounts for the colour change from yellow to brown through the added absorption in the red wavelengths with radiation exposure. The film produces a relatively high dose sensitivity with up to 0.25 OD units per Gy change at 672 nm at 100 kVp x-ray energy. Variations in dose sensitivity can be achieved by varying wavelength analysis.

Resolving Spectral Lines with a Periscope-Type DVD Spectroscope

ERIC Educational Resources Information Center

Wakabayashi, Fumitaka

2008-01-01

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

Substituent and Solvent Effects on the Absorption Spectra of Cation-π Complexes of Benzene and Borazine: A Theoretical Study.

PubMed

Sarmah, Nabajit; Bhattacharyya, Pradip Kr; Bania, Kusum K

2014-05-29

Time-dependent density functional theory (TDDFT) has been used to predict the absorption spectra of cation-π complexes of benzene and borazine. Both polarized continuum model (PCM) and discrete solvation model (DSM) and a combined effect of PCM and DSM on the absorption spectra have been elucidated. With decrease in size of the cation, the π → π* transitions of benzene and borazine are found to undergo blue and red shift, respectively. A number of different substituents (both electron-withdrawing and electron-donating) and a range of solvents (nonpolar to polar) have been considered to understand the effect of substituent and solvents on the absorption spectra of the cation-π complexes of benzene and borazine. Red shift in the absorption spectra of benzene cation-π complexes are observed with both electron-donating groups (EDGs) and electron-withdrawing groups (EWGs). The same trend has not been observed in the case of substituted borazine cation-π complexes. The wavelength of the electronic transitions corresponding to cation-π complexes correlates well with the Hammet constants (σ p and σ m ). This correlation indicates that the shifting of spectral lines of the cation-π complexes on substitution is due to both resonance and inductive effect. On incorporation of solvent phases, significant red or blue shifting in the absorption spectra of the complexes has been observed. Kamlet-Taft multiparametric equation has been used to explain the effect of solvent on the absorption spectra of complexes. Polarity and polarizability are observed to play an important role in the solvatochromism of the cation-π complexes.

Analysis of the Brunel model and resulting hot electron spectra

NASA Astrophysics Data System (ADS)

Mulser, P.; Weng, S. M.; Liseykina, Tatyana

2012-04-01

Among the various attempts to model collisionless absorption of intense and superintense ultrashort laser pulses, the so-called Brunel mechanism plays an eminent role. A detailed analysis reveals essential aspects of collisionless absorption: Splitting of the electron energy spectrum into two groups under p-polarization, prompt generation of fast electrons during one laser cycle or a fraction of it, insensitivity of absorption with respect to target density well above nc, robustness, simplicity, and logical coherence. Such positive aspects contrast with a non-Maxwellian tail of the hot electrons, too low energy cut off, excessively high fraction of fast electrons, and inefficient absorption at moderate angles of single beam incidence and intensities. Brunel's pioneering idea has been the recognition of the role of the space charges induced by the electron motion perpendicular to the target surface that make irreversibility possible. By setting the electrostatic fields inside the overdense target equal to zero, anharmonic resonance and mixing of layers leading to Maxwellianization are excluded. To what extent the real electron spectra and their scaling on laser intensity are the product of the interplay between Brunel's mechanism and anharmonic resonance is still an open question.

Theoretical investigation on ratiometric two-photon fluorescent probe for Zn2+ detection based on ICT mechanism

NASA Astrophysics Data System (ADS)

Huang, Shuang; Yang, Bao-Zhu; Ren, Ai-Min

2016-06-01

OPA (one-photon absorption), TPA (two-photon absorption) and fluorescence properties of a free ligand L upon coordination with Zn2+, and the regeneration with CN- were investigated in theory. According to our research, OPA spectra of ligand L show red-shift binding with Zn2+ while blue-shift with CN-. The fluorescence spectra and TPA wavelength are shifted in the same situation as those of OPA spectra. The value of TPA cross-section decreased at first, and then increased to 1813 GM for [L-Zn(CN)4]2-. Intramolecular charge transfer (ICT) mechanism was investigated by natural bond orbital (NBO) analysis. It demonstrates that L is hopeful to be a good ratiometric fluorescent probe for zinc ion detection in solution, and it can regenerate after CN- was introduced.

Detection of metal stress in boreal forest species using the 0.67-micron chlorophyll absorption band

NASA Technical Reports Server (NTRS)

Singhroy, Vernon H.; Kruse, Fred A.

1991-01-01

Several recent studies have shown that a shift of the red-edge inflection near 0.70 micron in vegetation reflectance spectra is an indicator of metal stress, partially attributable to changes in chlorophyll concentration. This 'red-edge shift', however, is difficult to detect and has been reported both toward longer (red) and shorter (blue) wavelengths. Our work demonstrates that direct measurement of the depth and width of the chlorophyll absorption band at 0.67 micron using digital feature extraction and absorption band characterization procedures developed for the analysis of mineral spectra is a more consistent indicator of metal stress. Additionally, the magnitude of these parameters is generally greater than that of the red edge shift and thus should be more amenable to detection and mapping using field and aircraft spectrometers.

Site partitioning of Cr3+ in the trichroic alexandrite BeAl2O4:Cr3+ crystal: contribution from x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Bordage, Amélie; Rossano, Stéphanie; Horn, Adolf Heinrich; Fuchs, Yves

2012-06-01

X-ray absorption spectroscopy measurements at the Cr K-edge of a trichroic crystal of alexandrite BeAl2O4:Cr3+ for different orientations of the crystal with respect to the polarization and direction of the x-ray incident beam have been performed. Analysis of the experimental spectra with the help of first-principles calculations of x-ray absorption spectra allowed us to estimate the proportion of chromium Cr3+ cations among the two different octahedral sites of the alexandrite structure (70% in the Cs site-30% in the Ci site). The methodology presented in this work opens up new possibilities in the field of mineralogy for the study of complex minerals containing several sites potentially occupied by several transition elements or for solid solutions.

Specular reflectance of optical-black coatings in the far infrared

NASA Technical Reports Server (NTRS)

Smith, S. M.

1984-01-01

Far-infrared specular reflectance spectra of seven optically black coatings near normal incidence are presented. Seven photometric spectra were obtained using eleven bandpass transmission filters in the wavelength range between 12 and 500 microns, and three interferometric spectra were obtained for corroboration. Data on the construction, thickness, and rms surface roughness of the coatings are also presented. The chemical composition of three coatings can be distinguished from that of the others by a strong absorption feature between 20 and 40 microns, which can be largely attributed to amorphous silicate material. At 100 microns, the most and least reflective coatings differ by nearly 3 orders of magnitude. Inverse relationships observed between the spectra and the roughness and thickness of the coatings led to development of a reflecting-layer model for the measured reflectance. The model successfully describes the spectra at wavelengths outside the silicate absorption, and optical constants are deduced from a nonlinear least squares fit to the data. Parametric errors are estimated by chi-square analysis, and sensitivity tests are performed to determine which parameters control reflectance in different spectral regions.

Dynamics of intramolecular electron transfer reaction of FAD studied by magnetic field effects on transient absorption spectra.

PubMed

Murakami, Masaaki; Maeda, Kiminori; Arai, Tatsuo

2005-07-07

The kinetics of intermediates generated from intramolecular electron-transfer reaction by photo irradiation of the flavin adenine dinucleotide (FAD) molecule was studied by a magnetic field effect (MFE) on transient absorption (TA) spectra. Existence time of MFE and MFE action spectra have a strong dependence on the pH of solutions. The MFE action spectra have indicated the existence of interconversion between the radical pair and the cation form of the triplet excited state of flavin part. All rate constants of the triplet and the radical pair were determined by analysis of the MFE action spectra and decay kinetics of TA. The obtained values for the interconversion indicate that the formation of cation radical promotes the back electron-transfer reaction to the triplet excited state. Further, rate constants of spin relaxation and recombination have been studied by the time profiles of MFE at various pH. The drastic change of those two factors has been obtained and can be explained by SOC (spin-orbit coupling) induced back electron-transfer promoted by the formation of a stacking conformation at pH > 2.5.

A best-case probe, light source, and database for H2O absorption thermometry to 2100 K and 50 bar

NASA Astrophysics Data System (ADS)

Brittelle, Mack S.

This work aspired to improve the ability of forthcoming researchers to utilize near IR H2O absorption spectroscopy for thermometry with development of three best-case techniques: the design of novel high temperature sapphire optical access probes, the construction of a fixed-wavelength H 2O absorption spectroscopy system enhanced by an on-board external-cavity diode laser, and the creation of an architecture for a high-temperature and -pressure H2O absorption cross-section database. Each area's main goal was to realize the best-case for direct absorption spectroscopy H2O vapor thermometry at combustion conditions. Optical access to combustion devices is explored through the design and implementation of two versions of novel high-temperature (2000 K) sapphire immersion probes (HTSIPs) for use in ambient flames and gas turbine combustors. The development and evaluation of a fixed wavelength H2O absorption spectroscopy (FWAS) system that is demonstrates how the ECDL allows the system to operate in multiple modes that enhance FWAS measurement accuracy by improving wavelength position monitoring, and reducing non-absorption based contamination in spectral scans. The architecture of a high temperature (21000 K) and pressure (50 bar) database (HTPD) is developed that can enhance absorption spectroscopy based thermometry. The HTPD formation is developed by the evaluation of two approaches, a line-by-line (LBL) approach, where transition lineshape parameters are extracted from spectra and used along with a physics based model to allow the simulation of spectra over a wide range of temperatures and pressures, or an absorption cross-section (sigmaabs) approach, where spectra generated from a high temperature and pressure furnace are catalog spectra at various conditions forming a database of absorption cross-sections that is then interpolated to provide a simulated absorbance spectra based on measured reference grade spectra. Utilizing near future reference grade H2O absorption spectra, generated by the Sanders Group by means of an ECDL and a high temperature and pressure furnace, a unique opportunity is taken to provide the research community with a database that can be utilized for optical thermometry.

[IR study on a series of tungsten clusters].

PubMed

Yu, R; Chen, J; Lu, S

2000-10-01

In this paper, the IR study on a series of tungsten clusters which contain a [W2S4]2+ or [W2MM'S4]4+ (M,M'=Cu,Ag) core is reported. According to the results of X-ray structural analysis and the IR spectra of the clusters, some characteristic IR absorptions of the clusters were assigned. The study of IR spectra of these clusters shows that the variation of structure can reflect on the IR spectra significantly.

Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

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

Sargent, B. A.; Forrest, W.; Watson, Dan M.

We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seenmore » in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.« less

Azaphenalene phthalocyanines: phthalocyanine analogues with six-membered-ring units instead of five-membered-ring units.

PubMed

Shimizu, Soji; Zhu, Hua; Kobayashi, Nagao

2010-09-24

Mixed-condensation reaction of 1,8-naphthalenedicarbonitrile and a 4,5-disubstituted phthalonitrile provided a series of phthalocyanine (Pc) analogues with azaphenalene (AP) moieties in place of the isoindole moieties. Monosubstituted species, APPc, and the two structural isomers of disubstituted species, adj-AP(2)Pc and opp-AP(2)Pc, were successfully isolated by gel-permeation chromatography on HPLC apparatus. Their structures were elucidated by (1)H NMR spectroscopy and X-ray crystallographic analysis. Replacement of the isoindole moieties with azaphenalene moieties created six-membered-ring units in the core and caused distortion of the molecular structures. The Q-band absorption shifted to the red upon an increase in the number of azaphenalene units; the shape of the absorption spectra depended on the molecular symmetries. APPc and opp-AP(2)Pc showed a large splitting of the Q band, whereas adj-AP(2)Pc exhibited a single broad Q band. These changes in the absorption spectra, as well as the unique electronic structures, are discussed in detail, based on magnetic circular dichroism spectra, electrochemical measurements, and density functional theory calculations.

Electromagnetic-radiation absorption by water.

PubMed

Lunkenheimer, P; Emmert, S; Gulich, R; Köhler, M; Wolf, M; Schwab, M; Loidl, A

2017-12-01

Why does a microwave oven work? How does biological tissue absorb electromagnetic radiation? Astonishingly, we do not have a definite answer to these simple questions because the microscopic processes governing the absorption of electromagnetic waves by water are largely unclarified. This absorption can be quantified by dielectric loss spectra, which reveal a huge peak at a frequency of the exciting electric field of about 20 GHz and a gradual tailing off toward higher frequencies. The microscopic interpretation of such spectra is highly controversial and various superpositions of relaxation and resonance processes ascribed to single-molecule or molecule-cluster motions have been proposed for their analysis. By combining dielectric, microwave, THz, and far-infrared spectroscopy, here we provide nearly continuous temperature-dependent broadband spectra of water. Moreover, we find that corresponding spectra for aqueous solutions reveal the same features as pure water. However, in contrast to the latter, crystallization in these solutions can be avoided by supercooling. As different spectral contributions tend to disentangle at low temperatures, this enables us to deconvolute them when approaching the glass transition under cooling. We find that the overall spectral development, including the 20 GHz feature (employed for microwave heating), closely resembles the behavior known for common supercooled liquids. Thus water's absorption of electromagnetic waves at room temperature is not unusual but very similar to that of glass-forming liquids at elevated temperatures, deep in the low-viscosity liquid regime, and should be interpreted along similar lines.

Atmospheric Precorrected Differential Absorption technique to retrieve columnar water vapor

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

Schlaepfer, D.; Itten, K.I.; Borel, C.C.

1998-09-01

Differential absorption techniques are suitable to retrieve the total column water vapor contents from imaging spectroscopy data. A technique called Atmospheric Precorrected Differential Absorption (APDA) is derived directly from simplified radiative transfer equations. It combines a partial atmospheric correction with a differential absorption technique. The atmospheric path radiance term is iteratively corrected during the retrieval of water vapor. This improves the results especially over low background albedos. The error of the method for various ground reflectance spectra is below 7% for most of the spectra. The channel combinations for two test cases are then defined, using a quantitative procedure, whichmore » is based on MODTRAN simulations and the image itself. An error analysis indicates that the influence of aerosols and channel calibration is minimal. The APDA technique is then applied to two AVIRIS images acquired in 1991 and 1995. The accuracy of the measured water vapor columns is within a range of {+-}5% compared to ground truth radiosonde data.« less

Generation and decay dynamics of triplet excitons in Alq3 thin films under high-density excitation conditions.

PubMed

Watanabe, Sadayuki; Furube, Akihiro; Katoh, Ryuzi

2006-08-31

We studied the generation and decay dynamics of triplet excitons in tris-(8-hydroxyquinoline) aluminum (Alq3) thin films by using transient absorption spectroscopy. Absorption spectra of both singlet and triplet excitons in the film were identified by comparison with transient absorption spectra of the ligand molecule (8-hydroxyquinoline) itself and the excited triplet state in solution previously reported. By measuring the excitation light intensity dependence of the absorption, we found that exciton annihilation dominated under high-density excitation conditions. Annihilation rate constants were estimated to be gammaSS = (6 +/- 3) x 10(-11) cm3 s(-1) for single excitons and gammaTT = (4 +/- 2) x 10(-13) cm3 s(-1) for triplet excitons. From detailed analysis of the light intensity dependence of the quantum yield of triplet excitons under high-density conditions, triplet excitons were mainly generated through fission from highly excited singlet states populated by singlet-singlet exciton annihilation. We estimated that 30% of the highly excited states underwent fission.

The origin of absorptive features in the two-dimensional electronic spectra of rhodopsin.

PubMed

Farag, Marwa H; Jansen, Thomas L C; Knoester, Jasper

2018-05-09

In rhodopsin, the absorption of a photon causes the isomerization of the 11-cis isomer of the retinal chromophore to its all-trans isomer. This isomerization is known to occur through a conical intersection (CI) and the internal conversion through the CI is known to be vibrationally coherent. Recently measured two-dimensional electronic spectra (2DES) showed dramatic absorptive spectral features at early waiting times associated with the transition through the CI. The common two-state two-mode model Hamiltonian was unable to elucidate the origin of these features. To rationalize the source of these features, we employ a three-state three-mode model Hamiltonian where the hydrogen out-of plane (HOOP) mode and a higher-lying electronic state are included. The 2DES of the retinal chromophore in rhodopsin are calculated and compared with the experiment. Our analysis shows that the source of the observed features in the measured 2DES is the excited state absorption to a higher-lying electronic state and not the HOOP mode.

Excited-state absorption and fluorescence dynamics of Er3+:KY3F10

NASA Astrophysics Data System (ADS)

Labbé, C.; Doualan, J. L.; Moncorgé, R.; Braud, A.; Camy, P.

2018-05-01

We report here on a complete investigation of the excited-state absorption and fluorescence dynamics of Er3+ doped KY3F10 single crystals versus dopant concentrations and optical excitation conditions. Radiative and effective (including non-radiative relaxations) emission lifetimes and branching ratios are determined from a Judd-Ofelt analysis of the absorption spectra and via specific fluorescence experiments using wavelength selective laser excitations. Excited-state absorption and emission spectra are registered within seven spectral domains, i.e. 560 nm, 650 nm, 710 nm, 810 nm, 970 nm, 1550 nm and 2750 nm. A maximum gain cross-section of 0.93 × 10-21 cm2 is determined at the potential laser wavelength of 2.801 μm for a population ratio of 0.48. Saturation of fluorescence intensities and variations of population ratios versus pumping rates are registered and confronted with a rate equation model to derive the rates of the most important up-conversion and cross-relaxation energy transfers occurring at high dopant concentrations.

Effect of Fe-substitution on the structure and magnetism of single crystals Mn2-xFexBO4

NASA Astrophysics Data System (ADS)

Platunov, M. S.; Kazak, N. V.; Knyazev, Yu. V.; Bezmaternykh, L. N.; Moshkina, E. M.; Trigub, A. L.; Veligzhanin, A. A.; Zubavichus, Y. V.; Solovyov, L. A.; Velikanov, D. A.; Ovchinnikov, S. G.

2017-10-01

Single crystalline Mn2-xFexBO4 with x = 0.3, 0.5, 0.7 grown by the flux method have been studied by means of X-ray diffraction and X-ray absorption spectroscopy at both Mn and Fe K edges. The compounds were found to crystallize in an orthorhombic warwickite structure (sp. gr. Pnam). The lattice parameters change linearly with x thus obeying the Vegard's law. The Fe3+ substitution for Mn3+ has been deduced from the X-ray absorption near-edge structure (XANES) spectra. Two energy positions of the absorption edges have been observed in Mn K-edge XANES spectra indicating the presence of manganese in two different oxidation states. Extended X-ray absorption fine structure (EXAFS) analysis has shown the reduction of local structural distortions upon Fe substitution. The magnetization data have revealed a spin-glass transition at TSG = 11, 14 and 18 K for x = 0.3, 0.5 and 0.7, respectively.

Hierarchy of stochastic Schrödinger equation towards the calculation of absorption and circular dichroism spectra.

PubMed

Ke, Yaling; Zhao, Yi

2017-05-07

A theoretically solid and numerically exact method is presented for the calculation of absorption and circular dichroism (CD) spectra of molecular aggregates immersed in a harmonic bath constituted as the combination of some prominent quantized vibrational modes and continuous overdamped Brownian oscillators. The feasibility and the validity of newly proposed method are affirmed in the analytical monomer spectra. To go beyond the independent local bath approximation, all the correlations of site energy fluctuations and excitonic coupling fluctuations are included in our strategy, and their influence on the absorption and CD spectra is investigated based on the Frenkel exciton model of homodimer. In the end, a good fit of the absorption and part of CD spectra for the entire B800-B850 ring in the light-harvesting complexes 2 of purple bacteria to the experimental data is given, and the simulation results suggest that the asymmetry in the 800 nm region of CD spectra is actually an indication of B800-B850 inter-ring coupling.

TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.

PubMed

Cheng, Xueli

2016-11-01

The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in methanol, water, and chloroform in the molecularly imprinted recognition were investigated systematically. The M06-2X results revealed that: 1) the hydroxyl groups in polar solvents such as methanol and water may markedly influence the weak interactions, and then alter the adsorption and emission spectra; 2) the electronic excitation in absorption spectra of dichlorvos is dominated by the configuration HOMO → LUMO, but in the most stable dichlorvos-MAA it becomes the ππ* excitation of HOMO → LUMO + 1; 3) Mulliken charges reveal that dichlorvos almost dissociates to Cl - and a cation in its S 1 excitation state; 4) the phosphorescence spectra of dichlorvos-MAA are relatively weak. Graphical Abstract The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in the molecularly imprinted recognition of dichlorvos were investigated systematically in methanol, water, and chloroform as solvents.

Hierarchy of stochastic Schrödinger equation towards the calculation of absorption and circular dichroism spectra

NASA Astrophysics Data System (ADS)

Ke, Yaling; Zhao, Yi

2017-05-01

A theoretically solid and numerically exact method is presented for the calculation of absorption and circular dichroism (CD) spectra of molecular aggregates immersed in a harmonic bath constituted as the combination of some prominent quantized vibrational modes and continuous overdamped Brownian oscillators. The feasibility and the validity of newly proposed method are affirmed in the analytical monomer spectra. To go beyond the independent local bath approximation, all the correlations of site energy fluctuations and excitonic coupling fluctuations are included in our strategy, and their influence on the absorption and CD spectra is investigated based on the Frenkel exciton model of homodimer. In the end, a good fit of the absorption and part of CD spectra for the entire B800-B850 ring in the light-harvesting complexes 2 of purple bacteria to the experimental data is given, and the simulation results suggest that the asymmetry in the 800 nm region of CD spectra is actually an indication of B800-B850 inter-ring coupling.

Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

DTIC Science & Technology

2013-08-20

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2017-07-06

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

Integration of Ground-Based Solar FT-IR Absorption Spectroscopy and Open-Path Systems for Atmospheric Analysis

NASA Astrophysics Data System (ADS)

Steill, J. D.; Hager, J. S.; Compton, R. N.

2006-05-01

Air quality issues in the Knoxville and East Tennessee region are of great concern, particularly as regards the nearby Great Smoky Mountains National Park. Infrared absorption spectroscopy of the atmosphere provides a unique opportunity to analyze the local chemical composition, since many trace atmospheric constituents are open to this analysis, such as O3, CO, CH4, and N2O. Integration of a Bomem DA8 FT-IR spectrometer with rooftop sun-tracking optics and an open-path system provide solar-sourced and boundary- layer atmospheric infrared spectra of these and other relevant atmospheric components. Boundary layer concentrations as well as total column abundances and vertical concentration profiles are derived. Vertical concentration profiles are determined by fitting solar-sourced absorbance lines with the SFIT2 algorithm. Improved fitting of solar spectra has been demonstrated by incorporating the tropospheric concentrations as determined by open-path measurements. A record of solar-sourced atmospheric spectra of greater than two years duration is under analysis to characterize experimental error and thus the limit of precision in the concentration determinations. Initial efforts using atmospheric O2 as a calibration indicate the solar- sourced spectra may not yet meet the precision required for accurate atmospheric CO2 quantification by such efforts as the OCO and NDSC. However, this variability is also indicative of local concentration fluxes pertinent to the regional atmospheric chemistry. In addition to providing a means to improve the analysis of solar spectra, the open-path data is useful for elucidation of seasonal and diurnal trends in the local trace gas concentrations.

Excitation of photosystem I by 760 nm femtosecond laser pulses: transient absorption spectra and intermediates

NASA Astrophysics Data System (ADS)

Cherepanov, Dmitry A.; Shelaev, Ivan V.; Gostev, Fedor E.; Mamedov, Mahir D.; Petrova, Anastasia A.; Aybush, Arseniy V.; Shuvalov, Vladimir A.; Semenov, Alexey Yu; Nadtochenko, Victor A.

2017-09-01

Excitation of photosystem I (PS I) by a femtosecond 760 nm pump leads to one- and two-photon absorption. The one-photon excitation produces intermediates with transient absorption spectra similar to the spectra of the primary [{{{P}}700}+{{{A}}0}-{{A}}1] and secondary [{{{P}}700}+{{A}}0{{{A}}1}-] ion-radical pairs in the PS I reaction center. The two-photon absorption generates the upper level excited states of chlorophyll (Chl) and carotenoid molecules in the antenna. These excited states are converted into the long-lived intermediates and can be tentatively attributed to the excited and charge-transfer ion-radical states of Chl molecules and to the excited states of carotenoids in the antenna. The transient spectra of intermediates generated by two-photon excitation differ from the transient one-photon spectra of the primary and secondary ion-radical pairs.

Retrieval of phytoplankton cell size from chlorophyll a specific absorption and scattering spectra of phytoplankton.

PubMed

Zhou, Wen; Wang, Guifen; Li, Cai; Xu, Zhantang; Cao, Wenxi; Shen, Fang

2017-10-20

Phytoplankton cell size is an important property that affects diverse ecological and biogeochemical processes, and analysis of the absorption and scattering spectra of phytoplankton can provide important information about phytoplankton size. In this study, an inversion method for extracting quantitative phytoplankton cell size data from these spectra was developed. This inversion method requires two inputs: chlorophyll a specific absorption and scattering spectra of phytoplankton. The average equivalent-volume spherical diameter (ESD v ) was calculated as the single size approximation for the log-normal particle size distribution (PSD) of the algal suspension. The performance of this method for retrieving cell size was assessed using the datasets from cultures of 12 phytoplankton species. The estimations of a(λ) and b(λ) for the phytoplankton population using ESD v had mean error values of 5.8%-6.9% and 7.0%-10.6%, respectively, compared to the a(λ) and b(λ) for the phytoplankton populations using the log-normal PSD. The estimated values of C i ESD v were in good agreement with the measurements, with r 2 =0.88 and relative root mean square error (NRMSE)=25.3%, and relatively good performances were also found for the retrieval of ESD v with r 2 =0.78 and NRMSE=23.9%.

Experimental and Quantum-Chemical Study of Electronically Excited States of Protolytic Isovanillin Species

NASA Astrophysics Data System (ADS)

Vusovich, O. V.; Tchaikovskaya, O. N.; Sokolova, I. V.; Vasil'eva, N. Yu.

2014-05-01

Methods of electronic spectroscopy and quantum chemistry are used to compare protolytic vanillin and isovanillin species. Three protolytic species: anion, cation, and neutral are distinguished in the ground state of the examined molecules. Vanillin and isovanillin in the ground state in water possess identical spectral characteristics: line positions and intensities in the absorption spectra coincide. Minima of the electrostatic potential demonstrate that the deepest isomer minimum is observed on the carbonyl oxygen atom. However, investigations of the fluorescence spectra show that the radiative properties of isomers differ. An analysis of results of quantum-chemical calculations demonstrate that the long-wavelength ππ* transition in the vanillin absorption spectra is formed due to electron charge transfer from the phenol part of the molecule to oxygen atoms of the methoxy and carbonyl groups, and in the isovanillin absorption spectra, it is formed only on the oxygen atom of the methoxy group. The presence of hydroxyl and carbonyl groups in the structure of the examined molecules leads to the fact that isovanillin in the ground S0 state, the same as vanillin, possesses acidic properties, whereas in the excited S1 state, they possess basic properties. A comparison of the рKа values of aqueous solutions demonstrates that vanillin possesses stronger acidic and basic properties in comparison with isovanillin.

A comparative study of novel spectrophotometric methods based on isosbestic points; application on a pharmaceutical ternary mixture

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Saleh, Sarah S.; Hassan, Nagiba Y.; Salem, Hesham

This work represents the application of the isosbestic points present in different absorption spectra. Three novel spectrophotometric methods were developed, the first method is the absorption subtraction method (AS) utilizing the isosbestic point in zero-order absorption spectra; the second method is the amplitude modulation method (AM) utilizing the isosbestic point in ratio spectra; and third method is the amplitude summation method (A-Sum) utilizing the isosbestic point in derivative spectra. The three methods were applied for the analysis of the ternary mixture of chloramphenicol (CHL), dexamethasone sodium phosphate (DXM) and tetryzoline hydrochloride (TZH) in eye drops in the presence of benzalkonium chloride as a preservative. The components at the isosbestic point were determined using the corresponding unified regression equation at this point with no need for a complementary method. The obtained results were statistically compared to each other and to that of the developed PLS model. The specificity of the developed methods was investigated by analyzing laboratory prepared mixtures and the combined dosage form. The methods were validated as per ICH guidelines where accuracy, repeatability, inter-day precision and robustness were found to be within the acceptable limits. The results obtained from the proposed methods were statistically compared with official ones where no significant difference was observed.

Investigations of the drift mobility of carriers and density of states in nanocrystalline CdS thin films

NASA Astrophysics Data System (ADS)

Singh, Baljinder; Singh, Janpreet; Kaur, Jagdish; Moudgil, R. K.; Tripathi, S. K.

2016-06-01

Nanocrystalline Cadmium Sulfide (nc-CdS) thin films have been prepared on well-cleaned glass substrate at room temperature (300 K) by thermal evaporation technique using inert gas condensation (IGC) method. X-ray diffraction (XRD) analysis reveals that the films crystallize in hexagonal structure with preferred orientation along [002] direction. Scanning electron microscope (SEM) and Transmission electron microscope (TEM) studies reveal that grains are spherical in shape and uniformly distributed over the glass substrates. The optical band gap of the film is estimated from the transmittance spectra. Electrical parameters such as Hall coefficient, carrier type, carrier concentration, resistivity and mobility are determined using Hall measurements at 300 K. Transit time and mobility are estimated from Time of Flight (TOF) transient photocurrent technique in gap cell configuration. The measured values of electron drift mobility from TOF and Hall measurements are of the same order. Constant Photocurrent Method in ac-mode (ac-CPM) is used to measure the absorption spectra in low absorption region. By applying derivative method, we have converted the measured absorption data into a density of states (DOS) distribution in the lower part of the energy gap. The value of Urbach energy, steepness parameter and density of defect states have been calculated from the absorption and DOS spectra.

Comparative Studies in the Fluorescence and Excitation Spectra of 3-Hydroxyflavone and 2(2 '-Heteroaryl)-3-Hydroxy-4H-Chromen-4-Ones

NASA Astrophysics Data System (ADS)

Kaur, R.; Kaur, K.; Bansal, M.

2017-05-01

The absorption, fluorescence, and excitation spectra of FHC and THC have been studied and compared with 3HF in cyclohexane, acetonitrile, and methanol. Anion formation in acetonitrile and methanol has been observed in all three flavonols in the order THC-FHC-3HF in their ground states. As excitation and absorption spectra are similar in all the cases (including the anion one), it is possible to observe the absorption spectra of the pure anion of the flavonols in neutral solvents, which is difficult to measure directly.

Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra.

PubMed

Vilas, F; Gaffey, M J

1989-11-10

Absorption features having depths up to 5% are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra

NASA Technical Reports Server (NTRS)

Vilas, Faith; Gaffey, Michael J.

1989-01-01

Absorption features having depths up to 5 percent are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

More on the lambda 2800 A 'interstellar extinction' feature

NASA Astrophysics Data System (ADS)

McLachlan, A.; Nandy, K.

1985-02-01

In a response made to a recent letter by Karim et al. (1984), it is shown that the examples of interstellar absorption at 2800 A that they attribute to proteinaceous material can all be attributed to overexposure of IUE detectors. It is pointed out that stars in the Large Magellanic Cloud show pronounced absorption at 2800 A which cannot be due to interstellar protein since there is no associated absorption at 2200 A; this lack of absorption cannot be due to presence of graphite, whose absorption is weak in the Cloud. The claim by Karim et al. that the spectra of eight stars show 2800 A absorption and that these spectra are saturation-free is considered, and it is shown that data processing problems at IUE ground stations make these spectra unreliable.

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.

Plant phenolics and absorption features in vegetation reflectance spectra near 1.66 μm

USGS Publications Warehouse

Kokaly, Raymond F.; Skidmore, Andrew K

2015-01-01

Past laboratory and field studies have quantified phenolic substances in vegetative matter from reflectance measurements for understanding plant response to herbivores and insect predation. Past remote sensing studies on phenolics have evaluated crop quality and vegetation patterns caused by bedrock geology and associated variations in soil geochemistry. We examined spectra of pure phenolic compounds, common plant biochemical constituents, dry leaves, fresh leaves, and plant canopies for direct evidence of absorption features attributable to plant phenolics. Using spectral feature analysis with continuum removal, we observed that a narrow feature at 1.66 μm is persistent in spectra of manzanita, sumac, red maple, sugar maple, tea, and other species. This feature was consistent with absorption caused by aromatic C-H bonds in the chemical structure of phenolic compounds and non-hydroxylated aromatics. Because of overlapping absorption by water, the feature was weaker in fresh leaf and canopy spectra compared to dry leaf measurements. Simple linear regressions of feature depth and feature area with polyphenol concentration in tea resulted in high correlations and low errors (% phenol by dry weight) at the dry leaf (r2 = 0.95, RMSE = 1.0%, n = 56), fresh leaf (r2 = 0.79, RMSE = 2.1%, n = 56), and canopy (r2 = 0.78, RMSE = 1.0%, n = 13) levels of measurement. Spectra of leaves, needles, and canopies of big sagebrush and evergreens exhibited a weak absorption feature centered near 1.63 μm, short ward of the phenolic compounds, possibly consistent with terpenes. This study demonstrates that subtle variation in vegetation spectra in the shortwave infrared can directly indicate biochemical constituents and be used to quantify them. Phenolics are of lesser abundance compared to the major plant constituents but, nonetheless, have important plant functions and ecological significance. Additional research is needed to advance our understanding of the spectral influences of plant phenolics and terpenes relative to dominant leaf biochemistry (water, chlorophyll, protein/nitrogen, cellulose, and lignin).

Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

USGS Publications Warehouse

Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

2011-01-01

The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and M??ssbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, r??merite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3??5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750-4000cm-1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. M??ssbauer spectra of selected samples were obtained at room temperature and 80K for ferric minerals jarosite and rhomboclase and mixed ferric-ferrous minerals r??merite, voltaite, and copiapite. Values of Fe2+/[Fe2++Fe3+] determined by M??ssbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases. ?? 2011 Elsevier B.V.

The CO2 absorption spectrum in the 2.3 μm transparency window by high sensitivity CRDS: (II) Self-absorption continuum

NASA Astrophysics Data System (ADS)

Mondelain, D.; Vasilchenko, S.; Čermák, P.; Kassi, S.; Campargue, A.

2017-01-01

The CO2 absorption continuum near 2.3 μm is determined for a series of sub atmospheric pressures (250-750 Torr) by high sensitivity Cavity Ring Down Spectroscopy. An experimental procedure consisting in injecting successively a gas flow of CO2 and synthetic air, keeping constant the gas pressure in the CRDS cell, has been developed. This procedure insures a high stability of the spectra baseline by avoiding changes of the optical alignment due to pressure changes. The CO2 continuum was obtained as the difference between the CO2 absorption coefficient and a local lines simulation using a Voigt profile truncated at ±25 cm-1. Following the results of the preceding analysis of the CO2 rovibrational lines (Vasilchenko S et al. J Quant Spectrosc Radiat Transfer 10.1016/j.jqsrt.2016.07.002, a CO2 line list with intensities obtained by variational calculations and empirical line positions was preferred to the HITRAN line list. A quadratic pressure dependence of the absorption continuum is observed, with an average binary absorption coefficient increasing from 2 to 4×10-8 cm-1 amagat-2 between 4320 and 4380 cm-1. The obtained continuum is found in good agreement with a previous measurement using much higher densities (20 amagat) and a low resolution grating spectrograph and is consistent with values currently used in the analysis of Venus spectra.

Onco-hematological diagnostics by IR spectroscopy

NASA Astrophysics Data System (ADS)

Darchuk, Sergey D.; Korovina, Larisa A.; Sizov, Fiodor F.; Bebeshko, Vladimir G.

1998-10-01

Application of the infrared (IR) spectroscopy to early medical onco-hematological diagnostics, in particular to leukemia, is described. Leukemia is characterized by the orthophosphates acid (soluble) forms (HPO42-) accumulation in bone apatites. Bone hydroxyapatite contains predominantly basic PO43- nonsoluble orthophosphate. At the same time condensed forms of pyrophosphates (e.g., CaH2P3O7) in bones and especially in dried urine were found by the analysis of IR absorption spectra of persons with leukemia. It was show that the dried urine infrared quantitative absorption spectra investigations of phosphates contents make it possible to trace the dynamics of these elements contents during the leukemia progression and can serve for onco-hematological diagnostics at early stage of leukemia.

ATMOS Spacelab 1 science investigation

NASA Technical Reports Server (NTRS)

Park, J. H.; Smith, M. A. H.; Twitty, J. T.; Russell, J. M., III

1979-01-01

Existing infrared spectra from high speed interferometer balloon flights were analyzed and experimental analysis techniques applicable to similar data from the ATMOS experiment (Spacelab 3) were investigated. Specific techniques under investigation included line-by-line simulation of the spectra to aid in the identification of absorbing gases, simultaneous retrieval of pressure and temperature profiles using carefully chosen pairs of CO2 absorption lines, and the use of these pressures and temperatures in the retrieval of gas concentration profiles for many absorbing species. A search for a new absorption features was also carried out, and special attention was given to identification of absorbing gases in spectral bandpass regions to be measured by the halogen occultation experiment.

High resolution x-ray fluorescence spectroscopy - a new technique for site- and spin-selectivity

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

Wang, Xin

1996-12-01

X-ray spectroscopy has long been used to elucidate electronic and structural information of molecules. One of the weaknesses of x-ray absorption is its sensitivity to all of the atoms of a particular element in a sample. Through out this thesis, a new technique for enhancing the site- and spin-selectivity of the x-ray absorption has been developed. By high resolution fluorescence detection, the chemical sensitivity of K emission spectra can be used to identify oxidation and spin states; it can also be used to facilitate site-selective X-ray Absorption Near Edge Structure (XANES) and site-selective Extended X-ray Absorption Fine Structure (EXAFS). Themore » spin polarization in K fluorescence could be used to generate spin selective XANES or spin-polarized EXAFS, which provides a new measure of the spin density, or the nature of magnetic neighboring atoms. Finally, dramatic line-sharpening effects by the combination of absorption and emission processes allow observation of structure that is normally unobservable. All these unique characters can enormously simplify a complex x-ray spectrum. Applications of this novel technique have generated information from various transition-metal model compounds to metalloproteins. The absorption and emission spectra by high resolution fluorescence detection are interdependent. The ligand field multiplet model has been used for the analysis of K{alpha} and K{beta} emission spectra. First demonstration on different chemical states of Fe compounds has shown the applicability of site selectivity and spin polarization. Different interatomic distances of the same element in different chemical forms have been detected using site-selective EXAFS.« less

Quantitative analyses of tartaric acid based on terahertz time domain spectroscopy

NASA Astrophysics Data System (ADS)

Cao, Binghua; Fan, Mengbao

2010-10-01

Terahertz wave is the electromagnetic spectrum situated between microwave and infrared wave. Quantitative analysis based on terahertz spectroscopy is very important for the application of terahertz techniques. But how to realize it is still under study. L-tartaric acid is widely used as acidulant in beverage, and other food, such as soft drinks, wine, candy, bread and some colloidal sweetmeats. In this paper, terahertz time-domain spectroscopy is applied to quantify the tartaric acid. Two methods are employed to process the terahertz spectra of different samples with different content of tartaric acid. The first one is linear regression combining correlation analysis. The second is partial least square (PLS), in which the absorption spectra in the 0.8-1.4THz region are used to quantify the tartaric acid. To compare the performance of these two principles, the relative error of the two methods is analyzed. For this experiment, the first method does better than the second one. But the first method is suitable for the quantitative analysis of materials which has obvious terahertz absorption peaks, while for material which has no obvious terahertz absorption peaks, the second one is more appropriate.

Computational study of the absorption spectrum of defected ZnS nanoparticles

NASA Astrophysics Data System (ADS)

Michos, F. I.; Sigalas, M. M.

2018-04-01

Energy levels and absorption spectra of defected ZnS nanoparticles (NPs) were calculated with Density Functional Theory (DFT) and Time Dependent DFT. Several types of defects were examined such as vacancies and substitutions. NPs with S vacancies were found to have their absorption spectra moved to lower energies well inside the visible spectrum with significantly high oscillator strength. Also, NPs with substitution of S atoms with Cl, Br, or I showed significant absorption. In general, this type of defect moves the absorption spectra in lower energies, thus bringing the absorption edge into the visible spectrum, while the unperturbed NPs have absorption edges in the UV region. In addition, ZnS NPs are made from more abundant and less toxic elements than the more commonly used CdSe NPs. For that reason, they may find significant applications in solar cells and other photonic applications, as well as in biosensing applications as biomarkers.

Detection of stratospheric N2O5 by infrared remote sounding

NASA Technical Reports Server (NTRS)

Toon, G. C.; Farmer, C. B.; Norton, R. H.

1986-01-01

Measurements of N2O5 absorption (1230 and 1260 per cm) in infrared spectra were carried out using the Atmospheric Trace Molecule Spectroscopy (ATMOS) instruments on board Spacelab 3. The detection of stratospheric N2O5, a temporary reservoir species whose photolysis products catalyze ozone destruction, was confirmed. Preliminary analysis of spectra recorded at sunrise on 1 May 1985 indicates a peak volume mixing ratio of 1.6 x 10 the -9th at 35 km an altitude of 35 km, or a broad concentration peak pf 4 x 10 to the 8th molecules per cu cm between 21 and 35 km. Absorption was not detected in spectra measured at sunset due to the depletion of N2O5 by photolysis during the day. The volume mixing ratio profile of N2O5 between 0 and 75 km altitude is reproduced in graphic form.

Synthesis, structural characterization, antimicrobial activities and theoretical investigations of some 4-(4-aminophenylsulfonyl) phenylimino) methyl)-4-(aryldiazenyl) phenol

NASA Astrophysics Data System (ADS)

Ghasemian, Motaleb; Kakanejadifard, Ali; Karami, Tahereh

2016-11-01

The azo-azomethine dyes with a different substitution have been designed from the reaction of 4,4‧-diaminodiphenyl sulfone with 2-hydroxy-5-(aryldiazenyl)benzaldehyde. The compounds have been characterized by elemental analysis, Mass, IR, UV-Vis, TGA-DTA and NMR spectroscopy. The solvatochromism behaviors, effects of substitution and pH on the electronic absorption spectra of dyes were evaluated. The in vitro antimicrobial activities were also screened for their potential for antibiotic activities by broth micro dilution method. Also, the optimum molecular geometries, molecular electrostatic potential (MEP), nucleus-independent chemical shift (NICS) and frontier molecular orbitals (FMO), vibrational spectra (IR) and electronic absorption (UV-Vis) spectra of the title compounds have been investigated with the help of DFT and TDDFT methods with 6-311 ++G(d,p) basis sets and PCM calculations. The results of the calculations show excellent agreement with the experimental value.

Dynamic analysis of reactive oxygen nitrogen species in plasma-activated culture medium by UV absorption spectroscopy

NASA Astrophysics Data System (ADS)

Brubaker, Timothy R.; Ishikawa, Kenji; Takeda, Keigo; Oh, Jun-Seok; Kondo, Hiroki; Hashizume, Hiroshi; Tanaka, Hiromasa; Knecht, Sean D.; Bilén, Sven G.; Hori, Masaru

2017-12-01

The liquid-phase chemical kinetics of a cell culture basal medium during treatment by an argon-fed, non-equilibrium atmospheric-pressure plasma source were investigated using real-time ultraviolet absorption spectroscopy and colorimetric assays. Depth- and time-resolved NO2- and NO3- concentrations were strongly inhomogeneous and primarily driven by convection during and after plasma-liquid interactions. H2O2 concentrations determined from deconvolved optical depth spectra were found to compensate for the optical depth spectra of excluded reactive species and changes in dissolved gas content. Plasma-activated media remained weakly basic due to NaHCO3 buffering, preventing the H+-catalyzed decomposition of NO2- seen in acidic plasma-activated water. An initial increase in pH may indicate CO2 sparging. Furthermore, the pH-dependency of UV optical depth spectra illustrated the need for pH compensation in the fitting of optical depth data.

Judd-Ofelt Analysis of Dy3+-Activated Aluminosilicate Glasses Prepared by Sol-Gel Method

NASA Astrophysics Data System (ADS)

Sengthong, Buonyavong; Van Tuyen, Ho; An, Nguyen Thi Thai; Van Do, Phan; Hai, Nguyen Thi Quy; Chau, Pham Thi Minh; Quang, Vu Xuan

2018-04-01

Aluminosilicate (AS) glasses doped with different Dy3+ concentrations were synthesized via sol-gel method. Absorption, photoluminescence spectra and lifetime of this material have been studied. From analytical results of absorption spectra, the Judd-Ofelt (JO) parameters of prepared samples have been determined. These JO parameters combined with photoluminescence spectra have been used to evaluate transition probabilities ( A R), branching ratios ( β) and the calculated oscillator strengths of AS:Dy3+ glasses. The radiative branching ratio of 4F9/2 → 6H13/2 transition has a minimum value at 62.2% for β R which predicts that this transition in AS:Dy3+ glasses can give rise to lasing action. JO parameters show that the Ω2 increases with the increasing of Dy3+ ion concentration due to the increased polarizability of the average coordination medium and decreased average symmetry.

[Infrared spectroscopy and XRD studies of coral fossils].

PubMed

Chen, Quan-li; Zhou, Guan-min; Yin, Zuo-wei

2012-08-01

Coral fossil is an old remain of multicellular animal on the earth, and formed by various geological processes. The structural characteristics and compositions of the coral fossils with different color and radial texture on the surface were studied by infrared absorption spectroscopy and X-ray powder diffraction analyses. The results show that the studied coral fossils mainly are composed of SiO2, and the radial microstructure characterized by the calcareous coral cross-section is preserved. It is formed by metasomatism by SiO2. The infrared absorption spectra of the coral fossil with different color and texture are essentially the same, showing typical infrared absorption spectra of the quartz jade. XRD analysis shows that the main components of the coral fossils with different color and texture are consistent and mainly composed of SiO2 with a trace amount of other minerals and without CaCO3.

Spectral reflectance "deconstruction" of the Murchison CM2 carbonaceous chondrite and implications for spectroscopic investigations of dark asteroids

NASA Astrophysics Data System (ADS)

Cloutis, Edward A.; Pietrasz, Valerie B.; Kiddell, Cain; Izawa, Matthew R. M.; Vernazza, Pierre; Burbine, Thomas H.; DeMeo, Francesca; Tait, Kimberly T.; Bell, James F.; Mann, Paul; Applin, Daniel M.; Reddy, Vishnu

2018-05-01

Carbonaceous chondrites (CCs) are important materials for understanding the early evolution of the solar system and delivery of volatiles and organic material to the early Earth. Presumed CC-like asteroids are also the targets of two current sample return missions: OSIRIS-REx to asteroid Bennu and Hayabusa-2 to asteroid Ryugu, and the Dawn orbital mission at asteroid Ceres. To improve our ability to identify and characterize CM2 CC-type parent bodies, we have examined how factors such as particle size, particle packing, and viewing geometry affect reflectance spectra of the Murchison CM2 CC. The derived relationships have implications for disc-resolved examinations of dark asteroids and sampleability. It has been found that reflectance spectra of slabs are more blue-sloped (reflectance decreasing toward longer wavelengths as measured by the 1.8/0.6 μm reflectance ratio), and generally darker, than powdered sample spectra. Decreasing the maximum grain size of a powdered sample results in progressively brighter and more red-sloped spectra. Decreasing the average grain size of a powdered sample results in a decrease in diagnostic absorption band depths, and redder and brighter spectra. Decreasing porosity of powders and variations in surface texture result in spectral changes that may be different as a function of viewing geometry. Increasing thickness of loose dust on a denser powdered substrate leads to a decrease in absorption band depths. Changes in viewing geometry lead to different changes in spectral metrics depending on whether the spectra are acquired in backscatter or forward-scatter geometries. In backscattered geometry, increasing phase angle leads to an initial increase and then decrease in spectral slope, and a general decrease in visible region reflectance and absorption band depths, and frequent decreases in absorption band minima positions. In forward scattering geometry, increasing phase angle leads to small non-systematic changes in spectral slope, and general decreases in visible region reflectance, and absorption band depths. The highest albedos and larger band depths are generally seen in the lowest phase angle backscattering geometry spectra. The reddest spectra are generally seen in the lowest phase angle backscatter geometry spectra. For the same phase angle, spectra acquired in forward scatter geometry are generally redder and darker and have shallower absorption bands than those acquired in backscatter geometry. Overall, backscatter geometry-acquired spectra are flatter, brighter, and have deeper 0.7 μm region absorption band depths than forward scatter geometry-acquired spectra. It was also found that the 0.7, 0.9, and 1.1 μm absorption bands in Murchison spectra, which are attributable to various Fe electronic processes, are ubiquitous and can be used to recognize CM2 chondrites regardless of the physical properties of the meteorite and viewing geometry.

Development of program package for investigation and modeling of carbon nanostructures in diamond like carbon films with the help of Raman scattering and infrared absorption spectra line resolving

NASA Astrophysics Data System (ADS)

Hayrapetyan, David B.; Hovhannisyan, Levon; Mantashyan, Paytsar A.

2013-04-01

The analysis of complex spectra is an actual problem for modern science. The work is devoted to the creation of a software package, which analyzes spectrum in the different formats, possesses by dynamic knowledge database and self-study mechanism, performs automated analysis of the spectra compound based on knowledge database by application of certain algorithms. In the software package as searching systems, hyper-spherical random search algorithms, gradient algorithms and genetic searching algorithms were used. The analysis of Raman and IR spectrum of diamond-like carbon (DLC) samples were performed by elaborated program. After processing the data, the program immediately displays all the calculated parameters of DLC.

Quantitative determination of optical and recombination losses in thin-film photovoltaic devices based on external quantum efficiency analysis

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

Nakane, Akihiro; Tamakoshi, Masato; Fujimoto, Shohei

2016-08-14

In developing photovoltaic devices with high efficiencies, quantitative determination of the carrier loss is crucial. In conventional solar-cell characterization techniques, however, photocurrent reduction originating from parasitic light absorption and carrier recombination within the light absorber cannot be assessed easily. Here, we develop a general analysis scheme in which the optical and recombination losses in submicron-textured solar cells are evaluated systematically from external quantum efficiency (EQE) spectra. In this method, the optical absorption in solar cells is first deduced by imposing the anti-reflection condition in the calculation of the absorptance spectrum, and the carrier extraction from the light absorber layer ismore » then modeled by considering a carrier collection length from the absorber interface. Our analysis method is appropriate for a wide variety of photovoltaic devices, including kesterite solar cells [Cu{sub 2}ZnSnSe{sub 4}, Cu{sub 2}ZnSnS{sub 4}, and Cu{sub 2}ZnSn(S,Se){sub 4}], zincblende CdTe solar cells, and hybrid perovskite (CH{sub 3}NH{sub 3}PbI{sub 3}) solar cells, and provides excellent fitting to numerous EQE spectra reported earlier. Based on the results obtained from our EQE analyses, we discuss the effects of parasitic absorption and carrier recombination in different types of solar cells.« less

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.

Kα X-Ray Emission Spectra and K X-Ray Absorption-Edge Structures of Fluorine in 3d Transition-Metal Difluorides

NASA Astrophysics Data System (ADS)

Sugiura, Chikara

1991-08-01

The fluorine Kα emission spectra in fluorescence from a series of 3d transition-metal difluorides MF2 (M=Mn, Fe, Co, Ni, Cu and Zn) have been measured with a high-resolution two-crystal vacuum spectrometer. It is shown that the observed FWHM of the Kα1,2 emission band is closely related to the difference in the electronegativity between the metal and fluorine atoms. The measured emission spectra are presented along with the UPS or XPS spectra of the valence bands and the fluorine K absorption spectra of the metal difluorides, reported previously. The structures at the fluorine K absorption edges are interpreted in terms of a molecular orbital (MO) model.

Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory

DTIC Science & Technology

2017-05-04

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9723 Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular...Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory L. Huang, S.G. Lambrakos, and L. Massa1 Naval Research Laboratory, Code...and time-dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in

Soft x-ray absorption spectra of ilmenite family.

PubMed

Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

2001-03-01

We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

Coronal temperatures of unusually active K-dwarf binary systems

NASA Technical Reports Server (NTRS)

Stern, Robert A.

1994-01-01

We report the results of a ROSAT pointed study of 4 BY Dra systems. Good quality pulse-height spectra are available from all four systems. Except for a required interstellar absorption component in HD 319139, the four systems have remarkably similar x-ray spectra; the two systems BD +22deg.669 and BD +23deg.635 look virtually identical in x rays. Analysis of the 4 x-ray spectra reveals that, in all cases, a single-temperature hot plasma (RS or Mewe) spectra is inadequate to fit the data, and two temperatures are required. We present examples of fitted pulse-height spectra and chi squared contours in kT(sub 1)-kT(sub 2) space.

X-ray absorption spectral studies of copper (II) mixed ligand complexes

NASA Astrophysics Data System (ADS)

Soni, B.; Dar, Davood Ah; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2014-09-01

X-ray absorption spectra at the K-edge of copper have been studied in two copper mixed ligand complexes, one having tetramethyethylenediamine (tmen) and the other having tetraethyethylenediamine (teen) as one of the ligands. The spectra have been recorded at BL-8 dispersive extended X-ray absorption fine structure (EXAFS) beamline at the 2.5 GeV INDUS- 2 synchrotron, RRCAT, Indore, India. The data obtained has been processed using the data analysis program Athena. The energy of the K-absorption edge, chemical shift, edge-width and shift of the principal absorption maximum in the complexes have been determined and discussed. The values of these parameters have been found to be approximately the same in both the complexes indicating that the two complexes possess similar chemical environment around the copper metal atom. The chemical shift has been utilized to estimate effective nuclear charge on the absorbing atom. The normalized EXAFS spectra have been Fourier transformed. The position of the first peak in the Fourier transform gives the value of first shell bond length, which is shorter than the actual bond length because of energy dependence of the phase factors in the sine function of the EXAFS equation. This distance is thus the phase- uncorrected bond length. Bond length has also been determined by Levy's, Lytle's and Lytle, Sayers and Stern's (LSS) methods. The results obtained from LSS and the Fourier transformation methods are comparable with each other, since both are phase uncorrected bond lengths.

Targeting Inaccurate Atomic Data in the Eta Car Ejecta Absorption

NASA Technical Reports Server (NTRS)

Nielsen, K. E.; Kober, G. Vieira; Gull, T. R.; Blackwell-Whitehead, R.; Nilsson, H.

2006-01-01

The input from the laboratory spectroscopist community has on many occasions helped the analysis of the eta Car spectrum. Our analysis has targeted spectra where improved wavelengths and oscillator strengths are needed. We will demonstrate how experimentally derived atomic data have improved our spectral analysis, and illuminate where more work still is needed.

SpectraPLOT, Visualization Package with a User-Friendly Graphical Interface

NASA Astrophysics Data System (ADS)

Sebald, James; Macfarlane, Joseph; Golovkin, Igor

2017-10-01

SPECT3D is a collisional-radiative spectral analysis package designed to compute detailed emission, absorption, or x-ray scattering spectra, filtered images, XRD signals, and other synthetic diagnostics. The spectra and images are computed for virtual detectors by post-processing the results of hydrodynamics simulations in 1D, 2D, and 3D geometries. SPECT3D can account for a variety of instrumental response effects so that direct comparisons between simulations and experimental measurements can be made. SpectraPLOT is a user-friendly graphical interface for viewing a wide variety of results from SPECT3D simulations, and applying various instrumental effects to the simulated images and spectra. We will present SpectraPLOT's ability to display a variety of data, including spectra, images, light curves, streaked spectra, space-resolved spectra, and drilldown plasma property plots, for an argon-doped capsule implosion experiment example. Future SpectraPLOT features and enhancements will also be discussed.

Analysis of Atmospheric Composition and Tropospheric Variability With Integrated Open- Path and Ground-Based Solar Infrared Absorption Spectroscopy

NASA Astrophysics Data System (ADS)

Steill, J. D.; Compton, R. N.; Hager, J. S.

2006-12-01

Ground-based solar infrared absorption spectroscopy coupled with open-path spectroscopy provides a means for analysis of the highly variable contribution of the boundary layer to problems of radiative transfer and atmospheric chemistry. This is of particular importance in geographic regions of significant local anthropogenic influence and large tropospheric fluctuations in general. A Bomem DA8 FT-IR integrated with a sun-tracking and open-path system (~0.5 km) is located at The University of Tennessee, in downtown Knoxville and near The Great Smoky Mountains National Park, an area known for problematic air quality. From atmospheric absorption spectra, boundary layer concentrations as well as total column abundances and vertical concentration profiles are derived. A record of more than 1000 solar-sourced atmospheric spectra covering a period greater than three years in duration is under analysis to characterize the limit of precision in total column abundance determinations for many gases such as O3, CO, CH4, N2O, HF and CO2. Initial efforts using atmospheric O2 as a calibration indicate the solar-sourced spectra may not meet the precision required for the highly accurate atmospheric CO2 quantification by such global efforts as the OCO and NDSC. However, the determined variability of CO2 and other gas concentrations is statistically significant and is indicative of local concentration fluxes pertinent to the regional atmospheric chemistry. This is therefore an important data record in the southeastern United States, a somewhat under- sampled geographic region. In addition to providing a means to improve the analysis of solar spectra, the open-path data is useful for elucidation of seasonal and diurnal trends in the trace gas concentrations. This provides an urban air quality monitor in addition to improving the description of the total atmospheric composition, as the open-path system is stable and permanent.

Analysis Of Irtf Spex Near-infrared Observations Of Uranus: Aerosol Optical Properties And Latitudinally Variable Methane

NASA Astrophysics Data System (ADS)

Tice, Dane; Irwin, P. G. J.; Fletcher, L. N.; Teanby, N. A.; Hurley, J.; Orton, G. S.; Davis, G. R.

2012-10-01

We present results from the analysis of near-infrared spectra of Uranus observed in August 2009 with the SpeX spectrograph at the NASA Infrared Telescope Facility (IRTF). Spectra range from 0.8 to 1.8 μm at a spatial resolution of 0.5” and a spectral resolution of R = 1,200. This data is particularly well-suited to characterize the optical properties of aerosols in the Uranian stratosphere and upper troposphere. This is in part due to its coverage shortward of 1.0 μm where methane absorption, which dominates the features in the Uranian near-infrared spectrum, weakens slightly. Another particularly useful aspect of the data is it’s specific, highly spectrally resolved (R > 4,000) coverage of the collision-induced hydrogen quadrupole absorption band at 825 nm, enabling us to differentiate between methane abundance and cloud opacity. An optimal-estimation retrieval code, NEMESIS, is used to analyze the spectra, and atmospheric models are developed that represent good agreement with data in the full spectral range analyzed. Aerosol single-scattering albedos that reveal a strong wavelength dependence will be discussed. Additionally, an analysis of latitudinal methane variability is undertaken, utilizing two methods of analysis. First, a reflectance study from locations along the central meridian is undertaken. The spectra from these locations are centered around 825 nm, where the collision-induced absorption feature of hydrogen is utilized to distinguish between latitudinal changes in the spectrum due to aerosol opacity and those due to methane variability. Secondly, high resolution retrievals from 0.8 - 0.9 μm portion of the spectrum and spectral resolutions between R = 4,000 and 4,500 are used to make the same distinction. Both methods will be compared and discussed, as will their indications supporting a methane enrichment in the equatorial region of the planet.

UV Spectroscopy of Star-Grazing Comets Within the 49 Ceti Debris Disk

NASA Technical Reports Server (NTRS)

Miles, Brittany E.; Roberge, Aki; Welsh, Barry

2016-01-01

We present the analysis of time-variable Doppler-shifted absorption features in far-UV spectra of the unusual 49 Ceti debris disk. This nearly edge-on disk is one of the brightest known and is one of the very few containing detectable amounts of circumstellar (CS) gas as well as dust. In our two visits of Hubble Space Telescope STIS spectra, variable absorption features are seen on the wings of lines arising from CII and CIV but not for any of the other CS absorption lines. Similar variable features have long been seen in spectra of the well-studied Beta Pictoris debris disk and attributed to the transits of star-grazing comets. We calculated the velocity ranges and apparent column densities of the 49 Cet variable gas, which appears to have been moving at velocities of tens to hundreds of kms(-1) relative to the central star. The velocities in the redshifted variable event seen in the second visit show that the maximum distances of the in falling gas at the time of transit were about 0.050.2 au from the central star. A preliminary attempt at a composition analysis of the redshifted event suggests that the C/O ratio in the in falling gas is super-solar, as it is in the bulk of the stable disk gas.

Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

PubMed

Grante, Ilze; Actins, Andris; Orola, Liana

2014-08-14

An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

Substituent and solvent effects on the UV/vis absorption spectra of 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones

NASA Astrophysics Data System (ADS)

Mijin, Dušan Ž.; Ušćumlić, Gordana S.; Perišić-Janjić, Nada U.; Valentić, Nataša V.

2006-01-01

Absorption spectra of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones have been recorded in 12 protic and aprotic solvents in the range 200-600 nm. The effects of substituents on the absorption spectra of these new azo dyes are interpreted by correlation of absorption frequencies with Hammett equation. The solute-solvent interactions were clarified on the basis of linear solvation energy relationships concept proposed by Kamlet and Taft. The 2-pyridone/2-hydroxypiridine tautomeric equilibration is found to depend upon substituents as well as on solvents.

The absorption, fluorescence and phosphorescence spectra of α and β-F, Cl, Br-naphthalenes in crystalline matrixes at 77 K

NASA Astrophysics Data System (ADS)

Iliescu, T.; Milea, I.; Abdolrahman, P. M.

1984-03-01

The paper studies the absorption, fluorescence and phosphorescence spectra of α and β-F, Cl, Br-naphtalenes (α, β-F, Cl,BrN) in different matrixes at 77 K and different concentrations. From these spectra one obtaines the vibrational frequences.

Temperature, grain size, and CO2-clathrate hydrates maps of Enceladus and Dione

NASA Astrophysics Data System (ADS)

Taffin, C.; Combe, J.; Grasset, O.; Le Menn, E.; McCord, T. B.; Bollengier, O.; Oancea, A.; Giraud, M.; Tobie, G.

2011-12-01

Reflectance spectra of water ice have absorption bands at 1.30 and 1.50 μm that depend on temperature and grain size. Band shape measurements can be used to characterize the surface properties of icy celestial bodies1,2,3. Moreover, CO2-clathrates have a diagnostic and unique absorption band at 2.7 μm. Mapping of these properties and components of the surface can be used to better constrain the internal activity and surface tectonics. We present an analysis of the 1.30 and 1.50 μm water ice absorption bands and the 2.7-μm CO2-clathrates absorption band in reflectance spectra from VIMS on Cassini in order to understand the geological history of the South Pole of Enceladus and an equatorial area of Dione. We have synthesized samples of pure ice Ih grains and acquired reflectance spectra between 1 and 5 μm with a Nicolet Fourier Transform spectrometer to investigate the characteristics of near-IR spectra using temperature and pressure ranges relevant for the icy satellites of Saturn. Forty-seven spectra of crystalline water ice have been acquired. We have derived two empirical laws to calculate temperature and grain size from pure crystalline water ice spectrum4. We have also synthesized samples of CO2-clathrates and acquired reflectance spectra for the band. These two spectra have been used as end-member. A linear sum is computed using the end-member spectra: [CRF×(clathrate)+(1-CRF)×(pure water ice)], where CRF is the to-be-determined clathrate ratio factor, 'clathrate' and 'pure water ice' are the reference spectra (end-member). Figure 1 shows results on one equatorial area where craters and ridges can be observed. Temperature appears to be higher besides the ridges (Figure 1f), but this may indicate that water ice is amorphous, which results in overestimating the temperature. Along the ridge, grain size is larger (Figure 1e), and CO2-clathrates have higher concentration near the ridges (Figure 1d). All these clues indicate a recent activity that we are planning to interpret in more details. 1)Fink and Larson, Icarus, 1975. 2)Leto et al. Mem. S.A.It. Suppl. 2005. 3)Grundy, Icarus, 1999. 4)Taffin et al., PSS, 2011

Optical properties of Nd3+ doped barium lithium fluoroborate glasses for near-infrared (NIR) emission

NASA Astrophysics Data System (ADS)

Mariselvam, K.; Arun Kumar, R.; Suresh, K.

2018-04-01

The neodymium doped barium lithium fluoroborate (Nd3+: BLFB) glasses with the chemical composition (70-x) H3BO3 - 10 Li2CO3 - 10 BaCO3- 5 CaF2-5 ZnO - x Nd2O3 (where x = 0.05, 0.1, 0.25, 0.5, 1, 2 in wt %) have been prepared by the conventional melt quenching technique and characterised through optical absorption, near infrared emission and decay-time measurements. The x-ray diffraction studies confirm the amorphous nature of the prepared glasses. The optical absorption spectra and emission spectra were recorded in the wavelength ranges of 190-1100 nm. The optical band gap (Eg) and Urbach energy (ΔE) values were calculated from the absorption spectra. The Judd-Ofelt intensity parameters were determined from the systematic analysis of the absorption spectrum of neodymium ions in the prepared glasses. The emission spectra exhibited three prominent peaks at 874, 1057, 1331 nm corresponding to the 4F3/2 → 4I9/2, 11/2, 13/2 transitions levels respectively in the near infrared region. The emission intensity of the 4F3/2 → 4I11/2 transition increases with the increase in neodymium concentration up to 0.5 wt% and the concentration quenching mechanism was observed for 1 wt% and 2 wt% concentrations. The lifetime of the 4F3/2 level was found to decrease with increasing Nd3+ ion concentration. The nature of energy transfer process was a single exponential curve which was studied for all the glasses and analysed.

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.

Soft X-Ray Absorption Spectroscopy of High-Abrasion-Furnace Carbon Black

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

Muramatsu, Yasuji; Harada, Ryusuke; Gullikson, Eric M.

2007-02-02

The soft x-ray absorption spectra of high-abrasion-furnace carbon black were measured to obtain local-structure/chemical-states information of the primary particles and/or crystallites. The soft x-ray absorption spectral features of carbon black represent broader {pi}* and {sigma}* peak structures compared to highly oriented pyrolytic graphite (HOPG). The subtracted spectra between the carbon black and HOPG, (carbon black) - (HOPG), show double-peak structures on both sides of the {pi}* peak. The lower-energy peak, denoted as the 'pre-peak', in the subtracted spectra and the {pi}*/{sigma}* peak intensity ratio in the absorption spectra clearly depend on the specific surface area by nitrogen adsorption (NSA). Therefore,more » it is concluded that the pre-peak intensity and the {pi}*/{sigma}* ratio reflect the local graphitic structure of carbon black.« less

The effect of annulation of benzene rings on the photophysics and electronic structure of tetraazachlorin molecules

NASA Astrophysics Data System (ADS)

Pershukevich, P. P.; Volkovich, D. I.; Gladkov, L. L.; Dudkin, S. V.; Kuzmitsky, V. A.; Makarova, E. A.; Solovyev, K. N.

2017-10-01

The photophysics and electronic structure of tribenzotetraazachlorins (H2, Zn, and Mg), which are novel analogues of phtalocyanines, have been studied experimentally and theoretically. At 293 K, the electronic absorption, fluorescence, and fluorescence excitation spectra are recorded and the fluorescence quantum yield and lifetime, as well as the quantum yield of singlet oxygen generation, are measured; at 77 K, the fluorescence, fluorescence excitation, and fluorescence polarization spectra are recorded and the fluorescence lifetime values are measured. The dependences of the absorption spectra and photophysical parameters on the structure variation are analyzed in detail. Quantum-chemical calculations of the electronic structure and absorption spectra of tribenzotetraazachlorins (H2, Mg) are performed using the INDO/Sm method (modified INDO/S method) based on molecular-geometry optimization by the DFT PBE/TZVP method. The results of quantum-chemical calculations of the electronic absorption spectra are in very good agreement with the experimental data for the transitions to two lower electronic states.

Electrically-induced polarization selection rules of a graphene quantum dot

NASA Astrophysics Data System (ADS)

Dong, Qing-Rui; Li, Yan; Jia, Chen; Wang, Fu-Li; Zhang, Ya-Ting; Liu, Chun-Xiang

2018-05-01

We study theoretically the single-electron triangular zigzag graphene quantum dot in uniform in-plane electric fields. The absorption spectra of the dot are calculated by the tight-binding method. The energy spectra and the distribution of wave functions are also presented to analyse the absorption spectra. The orthogonal zero-energy eigenstates are arranged along to the direction of the external field. The remarkable result is that all intraband transitions and some interband transitions are forbidden when the absorbed light is polarized along the direction of the electric field. With x-direction electric field, all intraband absorption is y polarized due to the electric-field-direction-polarization selection rule. Moreover, with y-direction electric field, all absorption is either x or y polarized due to the parity selection rule as well as to the electric-field-direction-polarization selection rule. Our calculation shows that the formation of the absorption spectra is co-decided by the polarization selection rules and the overlap between the eigenstates of the transition.

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.

THEORETICAL TRANSIT SPECTRA FOR GJ 1214b AND OTHER 'SUPER-EARTHS'

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

Howe, Alex R.; Burrows, Adam S., E-mail: arhowe@astro.princeton.edu, E-mail: burrows@astro.princeton.edu

2012-09-10

We present new calculations of transit spectra of super-Earths that allow for atmospheres with arbitrary proportions of common molecular species and haze. We test this method with generic spectra, reproducing the expected systematics and absorption features, then apply it to the nearby super-Earth GJ 1214b, which has produced conflicting observational data, leaving the questions of a hydrogen-rich versus hydrogen-poor atmosphere and the water content of the atmosphere ambiguous. We present representative transit spectra for a range of classes of atmosphere models for GJ 1214b. Our analysis supports a hydrogen-rich atmosphere with a cloud or haze layer, although a hydrogen-poor modelmore » with {approx}<10% water is not ruled out. Several classes of models are ruled out, however, including hydrogen-rich atmospheres with no haze, hydrogen-rich atmospheres with a haze of {approx}0.01 {mu}m tholin particles, and hydrogen-poor atmospheres with major sources of absorption other than water. We propose an observational test to distinguish hydrogen-rich from hydrogen-poor atmospheres. Finally, we provide a library of theoretical transit spectra for super-Earths with a broad range of parameters to facilitate future comparison with anticipated data.« less

Limits on the time variation of the electromagnetic fine-structure constant in the low energy limit from absorption lines in the spectra of distant quasars.

PubMed

Srianand, R; Chand, H; Petitjean, P; Aracil, B

2004-03-26

We present the results of a detailed many-multiplet analysis performed on a new sample of Mg ii systems observed in high quality quasar spectra obtained using the Very Large Telescope. The weighted mean value of the variation in alpha derived from our analysis over the redshift range 0.4

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.

Spectral analysis of scattered light from flowers' petals

NASA Astrophysics Data System (ADS)

Ozawa, Atsumi; Uehara, Tomomi; Sekiguchi, Fumihiko; Imai, Hajime

2009-07-01

A new method was developed for studying absorption characteristics of opaque samples based on the light scattering spectroscopy. Measurements were made in white, red and violet petals of Petunia hybrida, and gave the absorption spectra in a non-destructive manner without damaging the cell structures of the petal. The red petal has absorption peak at 550 nm and the violet has three absorption peaks: at 450, 670, and 550 nm. The results were discussed in correlation with the microscopic cell structures of the petal observed with optical microscope and transmission electron microscopy (TEM). Only the cells placed in the surface have the pigments giving the color of the petal.

Data Processing Algorithm for Diagnostics of Combustion Using Diode Laser Absorption Spectrometry.

PubMed

Mironenko, Vladimir R; Kuritsyn, Yuril A; Liger, Vladimir V; Bolshov, Mikhail A

2018-02-01

A new algorithm for the evaluation of the integral line intensity for inferring the correct value for the temperature of a hot zone in the diagnostic of combustion by absorption spectroscopy with diode lasers is proposed. The algorithm is based not on the fitting of the baseline (BL) but on the expansion of the experimental and simulated spectra in a series of orthogonal polynomials, subtracting of the first three components of the expansion from both the experimental and simulated spectra, and fitting the spectra thus modified. The algorithm is tested in the numerical experiment by the simulation of the absorption spectra using a spectroscopic database, the addition of white noise, and the parabolic BL. Such constructed absorption spectra are treated as experimental in further calculations. The theoretical absorption spectra were simulated with the parameters (temperature, total pressure, concentration of water vapor) close to the parameters used for simulation of the experimental data. Then, spectra were expanded in the series of orthogonal polynomials and first components were subtracted from both spectra. The value of the correct integral line intensities and hence the correct temperature evaluation were obtained by fitting of the thus modified experimental and simulated spectra. The dependence of the mean and standard deviation of the evaluation of the integral line intensity on the linewidth and the number of subtracted components (first two or three) were examined. The proposed algorithm provides a correct estimation of temperature with standard deviation better than 60 K (for T = 1000 K) for the line half-width up to 0.6 cm -1 . The proposed algorithm allows for obtaining the parameters of a hot zone without the fitting of usually unknown BL.

Reassignment of the Iron (3) Absorption Bands in the Spectra of Mars

NASA Technical Reports Server (NTRS)

Sherman, D. M.

1985-01-01

Absorption features in the near-infrared and visible region reflectance spectra of Mars have been assigned to specific Fe (3+) crystal-field and o(2-) yields Fe(3+) charge transfer transitions. Recently, near-ultraviolet absorption spectra of iron oxides were obtained and the energies of o(2-) yields Fe(3+) charge-transfer (LMCT) transitions were determined from accurate SCF-X # alpha-SW molecular orbital calculations on (FeO6)(9-) and (FeO4)(5-) clusters. Both the theoretical and experimental results, together with existing data in the literature, show that some of the previous Fe(3+) band assignments in the spectra of Mars need to be revised. The theory of Fe(3+) spectra in minerals is discussed and applied to the spectrum of Mars.

Wavelength-selective mid-infrared metamaterial absorbers with multiple tungsten cross resonators.

PubMed

Li, Zhigang; Stan, Liliana; Czaplewski, David A; Yang, Xiaodong; Gao, Jie

2018-03-05

Wavelength-selective metamaterial absorbers in the mid-infrared range are demonstrated by using multiple tungsten cross resonators. By adjusting the geometrical parameters of cross resonators in single-sized unit cells, near-perfect absorption with single absorption peak tunable from 3.5 µm to 5.5 µm is realized. The combination of two, three, or four cross resonators of different sizes in one unit cell enables broadband near-perfect absorption at mid-infrared range. The obtained absorption spectra exhibit omnidirectionality and weak dependence on incident polarization. The underlying mechanism of near-perfect absorption with cross resonators is further explained by the optical mode analysis, dispersion relation and equivalent RLC circuit model. Moreover, thermal analysis is performed to study the heat generation and temperature increase in the cross resonator absorbers, while the energy conversion efficiency is calculated for the thermophotovoltaic system made of the cross resonator thermal emitters and low-bandgap semiconductors.

Influence of dose on particle size and optical properties of colloidal platinum nanoparticles.

PubMed

Gharibshahi, Elham; Saion, Elias

2012-11-12

Attempts to produce colloidal platinum nanoparticles by using steady absorption spectra with various chemical-based reduction methods often resulted in the fast disappearance of the absorption maxima leaving reduced platinum nanoparticles with little information on their optical properties. We synthesized colloidal platinum nanoparticles in an aqueous solution of polyvinyl pyrrolidone by gamma radiolytic reduction method, which produced steady absorption spectra of fully reduced and highly pure platinum nanoparticles free from by-product impurities or reducing agent contamination. The average particle size was found to be in the range of 3.4–5.3 nm and decreased with increasing dose due to the domination of nucleation over ion association in the formation of metal nanoparticles by the gamma radiolytic reduction method. The platinum nanoparticles exhibit optical absorption spectra with two absorption peaks centered at about 216 and 264 nm and the peaks blue shifted to lower wavelengths with decreasing particle size. The absorption spectra of platinum nanoparticles were also calculated using quantum mechanical treatment and coincidently a good agreement was obtained between the calculated and measured absorption peaks at various particle sizes. This indicates that the 216 and 264-nm absorption peaks of platinum nanoparticles conceivably originated from the intra-band transitions of conduction electrons of (n = 5, l = 2) and (n = 6, l = 0) energy states respectively to higher energy states. The absorption energies, i.e., conduction band energies of platinum nanoparticles derived from the absorption peaks increased with increasing dose and decreased with increasing particle size.

Influence of Dose on Particle Size and Optical Properties of Colloidal Platinum Nanoparticles

PubMed Central

Gharibshahi, Elham; Saion, Elias

2012-01-01

Attempts to produce colloidal platinum nanoparticles by using steady absorption spectra with various chemical-based reduction methods often resulted in the fast disappearance of the absorption maxima leaving reduced platinum nanoparticles with little information on their optical properties. We synthesized colloidal platinum nanoparticles in an aqueous solution of polyvinyl pyrrolidone by gamma radiolytic reduction method, which produced steady absorption spectra of fully reduced and highly pure platinum nanoparticles free from by-product impurities or reducing agent contamination. The average particle size was found to be in the range of 3.4–5.3 nm and decreased with increasing dose due to the domination of nucleation over ion association in the formation of metal nanoparticles by the gamma radiolytic reduction method. The platinum nanoparticles exhibit optical absorption spectra with two absorption peaks centered at about 216 and 264 nm and the peaks blue shifted to lower wavelengths with decreasing particle size. The absorption spectra of platinum nanoparticles were also calculated using quantum mechanical treatment and coincidently a good agreement was obtained between the calculated and measured absorption peaks at various particle sizes. This indicates that the 216 and 264-nm absorption peaks of platinum nanoparticles conceivably originated from the intra-band transitions of conduction electrons of (n = 5, l = 2) and (n = 6, l = 0) energy states respectively to higher energy states. The absorption energies, i.e., conduction band energies of platinum nanoparticles derived from the absorption peaks increased with increasing dose and decreased with increasing particle size. PMID:23203091

Laboratory absorption spectra of molecules at interstellar cloud temperatures - First measurements on CO at about 97 nm

NASA Technical Reports Server (NTRS)

Smith, P. L.; Yoshino, K.; Stark, G.; Ito, K.; Stevens, M. H.

1991-01-01

In the 91-100 nm spectral region, where absorption of photons by interstellar CO usually leads to dissociation, laboratory spectra obtained at 295 K show that most CO bands are both overlapped and perturbed. Reliable band oscillator strengths cannot be extracted from such spectra. As a consequence, synthetic extreme-ultraviolet absorption spectra for CO at the low temperatures that prevail in interstellar clouds are uncertain. A supersonic expansion technique has been used to cool CO to 30 K and three bands in the 97-nm region have been studied with high spectral resolution. The measured spectrum at 30 K is in reasonable agreement with some published modeled spectra, but the ratios of integrated cross sections are somewhat different from those determined from low resolution spectra obtained at 295 K, in which the bands are blended.

In situ phytoplankton absorption, fluorescence emission, and particulate backscattering spectra determined from reflectance

NASA Technical Reports Server (NTRS)

Roesler, Collin S.; Pery, Mary Jane

1995-01-01

An inverse model was developed to extract the absortion and scattering (elastic and inelastic) properties of oceanic constituents from surface spectral reflectance measurements. In particular, phytoplankton spectral absorption coefficients, solar-stimulated chlorophyll a fluorescence spectra, and particle backscattering spectra were modeled. The model was tested on 35 reflectance spectra obtained from irradiance measurements in optically diverse ocean waters (0.07 to 25.35 mg/cu m range in surface chlorophyll a concentrations). The universality of the model was demonstrated by the accurate estimation of the spectral phytoplankton absorption coefficents over a range of 3 orders of magnitude (rho = 0.94 at 500 nm). Under most oceanic conditions (chlorophyll a less than 3 mg/cu m) the percent difference between measured and modeled phytoplankton absorption coefficents was less than 35%. Spectral variations in measured phytoplankton absorption spectra were well predicted by the inverse model. Modeled volume fluorescence was weakly correlated with measured chl a; fluorescence quantum yield varied from 0.008 to 0.09 as a function of environment and incident irradiance. Modeled particle backscattering coefficients were linearly related to total particle cross section over a twentyfold range in backscattering coefficents (rho = 0.996, n = 12).

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.

On the origin of a very close similarity between the spectra of the supernova type 1 in NGC 3198 and the absorption of DQ HeR

NASA Technical Reports Server (NTRS)

Mustel, E. R.

1979-01-01

The type 1 supernova discovered late in 1966 in NGC 3198 has broad minima in its spectrum break down into a number of significantly narrower absorption bands. The broad minima of tau, sigma and mu, which usually show no details in the spectra of type supernovas, contain a number of narrow absorption bands. The reality of most of these absorption bands is demonstrated by comparison of recordings of spectra of the supernova presented for two moments in time. These minima (particularly of tau and mu,) are a result of blending of several broad absorption bands. The minimum of tau should be a blend of intensive and very broad Fe absorption lines, in which the lower level is metastable. The wavelengths of these line are: 5169, 5198, 5235, 5276, 5317, 5363A.

Creating semiconductor metafilms with designer absorption spectra

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

Kim, Soo Jin; Fan, Pengyu; Kang, Ju-Hyung

The optical properties of semiconductors are typically considered intrinsic and fixed. Here we leverage the rapid developments in the field of optical metamaterials to create ultrathin semiconductor metafilms with designer absorption spectra. We show how such metafilms can be constructed by placing one or more types of high-index semiconductor antennas into a dense array with subwavelength spacings. It is argued that the large absorption cross-section of semiconductor antennas and their weak near-field coupling open a unique opportunity to create strongly absorbing metafilms whose spectral absorption properties directly reflect those of the individual antennas. Using experiments and simulations, we demonstrate thatmore » near-unity absorption at one or more target wavelengths of interest can be achieved in a sub-50-nm-thick metafilm using judiciously sized and spaced Ge nanobeams. The ability to create semiconductor metafilms with custom absorption spectra opens up new design strategies for planar optoelectronic devices and solar cells.« less

Deimos: A featureless asteroid-like spectrum

NASA Technical Reports Server (NTRS)

Grundy, W. M.; Fink, Uwe

1991-01-01

High quality CCD spectra were obtained of Deimos from 0.5 to 1.0 micron at a spectral resolution of 15A at the time of the 1988 Mars opposition. The data acquisition and reduction methods allowed the quantitative prevention of scattered light from Mars contaminating the spectra. Solar analog stars BS560, BS2007, and BS8931 were observed the same night to allow removal of telluric absorptions. The ratio spectrum of Deimos has a red slope, increasing in reflectance by a factor of approx. 50 pct. over the one octave wavelength interval observed. Other than this slope, the spectrum is remarkably featureless. The absence of absorption bands in the spectrum of Deimos is in marked contrast with the spectra of Martian surface materials. No trace of the Fe(2+) charge transfer absorption band around 1 micron is observed, which rules out the presence of significant quantities of minerals such as the pyroxenes or olivine at the surface of Deimos. The featureless red spectrum of Deimos appears to be consistent with a surface composition of fine grained carbonaceous chondrite type material. An analysis is presented of the spectrum of Deimos which makes use of the Hapke scattering surface model.

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.

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.

Near-edge X-ray absorption spectra for metallic Cu and Mn

NASA Astrophysics Data System (ADS)

Greaves, G. N.; Durham, P. J.; Diakun, G.; Quinn, P.

1981-11-01

The measurement of X-ray absorption fine structure of metals- both in the extended region (EXAFS) as well as in the near edge region (XANES)-has been widely discussed (see refs 1-6 for Cu and refs 7-9 for Mn). The recent availability of intense X-ray fluxes from storage rings has usually been exploited for EXAFS leaving the XANES often with poorer resolution than earlier work performed on conventional sources (for example, compare the near edge structure for copper in ref. 1 with refs 3 or 6). In addition, whilst the theory and analysis of EXAFS is relatively well-established2,10, a theory for the strong scattering regime near to the absorption edge has only recently been developed11. We report here the first high resolution XANES spectra for Cu and Mn which were performed at the SRS storage ring at Daresbury. Although both metals have close-packed structures consisting of atoms of similar size their local atomic structure is different in detail. Significant differences are found in their respective XANES reflecting the senstivity of this region of the X-ray absorption fine structure to the local atomic structure. Spectra for the two metals have been analysed using the new multiple scattering formalism. This is a real space calculation and unlike a conventional band structure approach it does not require structural periodicity but works from the local arrangement of atoms.

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.

OH absorption spectroscopy in a flame using spatial heterodyne spectroscopy

NASA Astrophysics Data System (ADS)

Bartula, Renata J.; Ghandhi, Jaal B.; Sanders, Scott T.; Mierkiewicz, Edwin J.; Roesler, Fred L.; Harlander, John M.

2007-12-01

We demonstrate measurements of OH absorption spectra in the post-flame zone of a McKenna burner using spatial heterodyne spectroscopy (SHS). SHS permits high-resolution, high-throughput measurements. In this case the spectra span ~308-310 nm with a resolution of 0.03 nm, even though an extended source (extent of ~2×10-7 m2 rad2) was used. The high spectral resolution is important for interpreting spectra when multiple absorbers are present for inferring accurate gas temperatures from measured spectra and for monitoring weak absorbers. The present measurement paves the way for absorption spectroscopy by SHS in practical combustion devices, such as reciprocating and gas-turbine engines.

Optical band gap of thermally deposited Ge-S-Ga thin films

NASA Astrophysics Data System (ADS)

Rana, Anjli; Heera, Pawan; Singh, Bhanu Pratap; Sharma, Raman

2018-05-01

Thin films of Ge20S80-xGax glassy alloy, obtained from melt quenching technique, were deposited on the glass substrate by thermal evaporation technique under a high vacuum conditions (˜ 10-5 Torr). Absorption spectrum fitting method (ASF) is employed to obtain the optical band gap from absorption spectra. This method requires only the measurement of the absorption spectrum of the sample. The width of the band tail was also determined. Optical band gap computed from absorption spectra is found to decrease with an increase in Ga content. The evaluated optical band gap (Eg) is in well agreement with the theoretically predicted Eg and obtained from transmission spectra.

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.

Neural network system and methods for analysis of organic materials and structures using spectral data

DOEpatents

Meyer, Bernd J.; Sellers, Jeffrey P.; Thomsen, Jan U.

1993-01-01

Apparatus and processes for recognizing and identifying materials. Characteristic spectra are obtained for the materials via spectroscopy techniques including nuclear magnetic resonance spectroscopy, infrared absorption analysis, x-ray analysis, mass spectroscopy and gas chromatography. Desired portions of the spectra may be selected and then placed in proper form and format for presentation to a number of input layer neurons in an offline neural network. The network is first trained according to a predetermined training process; it may then be employed to identify particular materials. Such apparatus and processes are particularly useful for recognizing and identifying organic compounds such as complex carbohydrates, whose spectra conventionally require a high level of training and many hours of hard work to identify, and are frequently indistinguishable from one another by human interpretation.

Visualization of hemodynamics and light scattering in exposed brain of rat using multispectral image reconstruction based on Wiener estimation method

NASA Astrophysics Data System (ADS)

Nishidate, Izumi; Ishizuka, Tomohiro; Yoshida, Keiichiro; Kawauchi, Satoko; Sato, Shunichi; Sato, Manabu

2015-07-01

We investigate a method to estimate the spectral images of reduced scattering coefficients and the absorption coefficients of in vivo exposed brain tissues in the range from visible to near-infrared wavelength (500-760 nm) based on diffuse reflectance spectroscopy using a digital RGB camera. In the proposed method, the multi-spectral reflectance images of in vivo exposed brain are reconstructed from the digital red, green, blue images using the Wiener estimation algorithm. The Monte Carlo simulation-based multiple regression analysis for the absorbance spectra is then used to specify the absorption and scattering parameters of brain tissue. In this analysis, the concentration of oxygenated hemoglobin and that of deoxygenated hemoglobin are estimated as the absorption parameters whereas the scattering amplitude a and the scattering power b in the expression of μs'=aλ-b as the scattering parameters, respectively. The spectra of absorption and reduced scattering coefficients are reconstructed from the absorption and scattering parameters, and finally, the spectral images of absorption and reduced scattering coefficients are estimated. We performed simultaneous recordings of spectral diffuse reflectance images and of the electrophysiological signals for in vivo exposed rat brain during the cortical spreading depression evoked by the topical application of KCl. Changes in the total hemoglobin concentration and the tissue oxygen saturation imply the temporary change in cerebral blood flow during CSD. Change in the reduced scattering coefficient was observed before the profound increase in the total hemoglobin concentration, and its occurrence was synchronized with the negative dc shift of the local field potential.

The IR Absorption Spectra of Aqueous Solutions of Dimethylsulfoxide over the Frequency Range 50-300 cm-1 and the Mobility of Water Molecules

NASA Astrophysics Data System (ADS)

Klemenkova, Z. S.; Novskova, T. A.; Lyashchenko, A. K.

2008-04-01

The IR absorption spectra of aqueous solutions of dimethylsulfoxide (DMSO) with concentrations from 100% H2O to 100% DMSO were recorded over the frequency range 50-500 cm-1. The absorption spectra were described using the theoretical scheme of hindered rotators. A model was developed according to which orientation relaxation in solution was related to separate rotations of H2O and DMSO molecules through fixed small and (or) large angles in a unified network of H-bonds consisting of several subsystems ordered to various degrees. The calculated absorption spectra were in agreement with the experimental data in the far IR region. Elementary motions of molecules were found to slow down in the passage from pure dimethylsulfoxide to its aqueous solutions. The special features of the hydrophilic and hydrophobic hydration of DMSO polar and nonpolar groups were considered.

Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

NASA Astrophysics Data System (ADS)

Wu, Wenpeng; Cao, Zexing; Zhao, Yi

2012-03-01

The vibrationally resolved spectral method and quantum chemical calculations are employed to reveal the structural and spectral properties of Coumarin 343 (C343), an ideal candidate for organic dye photosensitizers, in vacuum and solution. The results manifest that the ground-state energies are dominantly determined by different placements of hydrogen atom in carboxylic group of C343 conformations. Compared to those in vacuum, the electronic absorption spectra in methanol solvent show a hyperchromic property together with the redshift and blueshift for the neutral C343 isomers and their deprotonated anions, respectively. From the absorption, emission, and resonance Raman spectra, it is found that the maximal absorption and emission come from low-frequency modes whereas the high-frequency modes have high Raman activities. The detailed spectra are further analyzed for the identification of the conformers and understanding the potential charge transfer mechanism in their photovoltaic applications.

Synchrotron FTIR Examination of Interplanetary Dust Particles: An Effort to Determine the Compounds and Minerals in Interstellar and Circumstellar Dust

NASA Technical Reports Server (NTRS)

Flynn, G. J.; Keller, L. P.

2002-01-01

Some interplanetary dust particles (IDPs), collected by NASA from the Earth's stratosphere, are the most primitive extraterrestrial material available for laboratory analysis. Many exhibit isotopic anomalies in H, N, and O, suggesting they contain preserved interstellar matter. We report the preliminary results of a comparison of the infrared absorption spectra of subunits of the IDPs with astronomical spectra of interstellar grains.

Analysis of IUE spectra using the interactive data language

NASA Technical Reports Server (NTRS)

Joseph, C. L.

1981-01-01

The Interactive Data Language (IDL) is used to analyze high resolution spectra from the IUE. Like other interactive languages, IDL is designed for use by the scientist rather than the professional programmer, allowing him to conceive of his data as simple entities and to operate on this data with minimal difficulty. A package of programs created to analyze interstellar absorption lines is presented as an example of the graphical power of IDL.

Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis

NASA Astrophysics Data System (ADS)

Oliveira, Eliezer Fernando; Shi, Junqing; Lavarda, Francisco Carlos; Lüer, Larry; Milián-Medina, Begoña; Gierschner, Johannes

2017-07-01

A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times.

Isolation and identification of an ester from a crude oil

USGS Publications Warehouse

Phillips, H.F.; Breger, I.A.

1958-01-01

A dioctylphthalate has been isolated from a crude oil by means of adsorption column chromatography. The ester was identified by means of elemental analysis, refractive index, and its infra-red absorption spectrum. Saponification of the isolate and examination of the resultant alcohol by means of infrared absorption spectra led to the conclusion that the ester is a branched chain dioctylphthalate. This is the first reported occurrence of an ester in crude petroleum. ?? 1958.

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

NASA Astrophysics Data System (ADS)

Ali, Narmeen; Mansha, Asim; Asim, Sadia; Zahoor, Ameer Fawad; Ghafoor, Sidra; Akbar, Muhammad Usman

2018-03-01

This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in 4000-400 cm-1 region. The UV-Vis. absorption spectrum was also recorded in the laboratory as well as computed at DFT/B3LYP level in five different phases viz. gas, water, DMSO, acetone and ethanol. The quantum mechanics based theoretical IR and Raman spectra were also calculated for the title compound employing HF and DFT functional with 3-21G+, 6-31G+ and 6-311G+, 6-311G++ basis sets, respectively, and assignment of each vibrational frequency has been done on the basis of potential energy distribution (PED). A comparison has been made between theoretical and experimental vibrational spectra as well as for the UV-Vis. absorption spectra. The computed infra red & Raman spectra by DFT compared with experimental spectra along with reliable vibrational assignment based on PED. The calculated electronic properties, results of natural bonding orbital (NBO) analysis, charge distribution, dipole moment and energies have been reported in the paper. Bimolecular quenching of triplet state of CTX in the presence of triethylamine, 2-propanol triethylamine and diazobicyclooctane (DABCO) reflect the interactions between them. The bimolecular quenching rate constant is fastest for interaction of 3CTX in the presence of DABCO reflecting their stronger interactions.

The absorption spectra of the complexes of uranium (VI) with some β-diketones

USGS Publications Warehouse

Feinstein, H.I.

1956-01-01

The absorption spectra of the complexes of uranium (VI) with four β-dike tones were determined under various conditions of pH, concentration of uranium, and alcohol concentration. Under optimum conditions, the maximum molar absorptivity (31,200) is obtained using 2-furoyltrifluoroacetone. This compares with about 4,000 and 19,000 for the thiocyanate and dibenzoylmethane complexes, respectively.

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.

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.

[Quantitative analysis of nucleotide mixtures with terahertz time domain spectroscopy].

PubMed

Zhang, Zeng-yan; Xiao, Ti-qiao; Zhao, Hong-wei; Yu, Xiao-han; Xi, Zai-jun; Xu, Hong-jie

2008-09-01

Adenosine, thymidine, guanosine, cytidine and uridine form the building blocks of ribose nucleic acid (RNA) and deoxyribose nucleic acid (DNA). Nucleosides and their derivants are all have biological activities. Some of them can be used as medicine directly or as materials to synthesize other medicines. It is meaningful to detect the component and content in nucleosides mixtures. In the present paper, components and contents of the mixtures of adenosine, thymidine, guanosine, cytidine and uridine were analyzed. THz absorption spectra of pure nucleosides were set as standard spectra. The mixture's absorption spectra were analyzed by linear regression with non-negative constraint to identify the components and their relative content in the mixtures. The experimental and analyzing results show that it is simple and effective to get the components and their relative percentage in the mixtures by terahertz time domain spectroscopy with a relative error less than 10%. Component which is absent could be excluded exactly by this method, and the error sources were also analyzed. All the experiments and analysis confirms that this method is of no damage or contamination to the sample. This means that it will be a simple, effective and new method in biochemical materials analysis, which extends the application field of THz-TDS.

Absorption and fluorescence spectra of heterocyclic isomers from long-range-corrected density functional theory in polarizable continuum approach.

PubMed

Kityk, Andriy V

2012-03-22

Long-range-corrected (LC) DFT/TDDFT methods may provide adequate description of ground and excited state properties; however, accuracy of such an approach depends much on a range separation (exchange screening) representing adjustable model parameter. Its relation to a size or specific of molecular systems has been explored in numerous studies, whereas the effect of solvent environment is usually ignored during the evaluation of state properties. To benchmark and assess the quality of the LC-DFT/TDDFT formalism, we report the optical absorption and fluorescence emission energies of organic heterocyclic isomers, DPIPQ and PTNA, calculated by LC-BLYP DFT/TDDFT method in the polarizable continuum (PCM) approach. The calculations are compared with the optical absorption and fluorescence spectra measured in organic solvents of different polarity. Despite a considerable structural difference, both dyes exhibit quite similar range separations being somewhat different for the optical absorption and fluorescence emission processes. Properly parametrized LC-BLYP xc-potential well reproduces basic features of the optical absorption spectra including the electronic transitions to higher excited states. The DFT/TDDFT/PCM analysis correctly predicts the solvation trends although solvatochromic shifts of the electronic transition energies appear to be evidently underestimated in most cases, especially for the fluorescence emission. Considering the discrepancy between the experiment and theory, evaluated state dipole moments and solvation corrections to the exchange screening are analyzed. The results of the present study emphasize the importance of a solvent-dependent range separation in DFT/TDDFT/PCM calculations for investigating excited state properties. © 2012 American Chemical Society

Gemini NorthNIRI Spectra of Pluto and Charon: Simultaneous Analysis of the Surface and Atmosphere

NASA Technical Reports Server (NTRS)

Cook, Jason C.; Cruikshank, Dale P.; Young, Leslie A.

2014-01-01

94035We report on our analysis of blended Pluto and Charon spectra over the wavelength range 1.4 to 2.5 m as obtained by the NIRI instrument on Gemini North on June 25-28, 2004. The data have a resolving power () around 1500 and a SNR around 200 per pixel. The observed blended spectra are compared to models that combine absorption from the solid ice on the surface using Hapke theory, and absorption from the gaseous atmosphere. We assume the spectrum is a combination of several spatially separate spectral units: a CH4-rich ice unit, a volatile unit (an intimate mixture of N2, CH4 and CO), and a Charon unit (H2O, ammonia hydrate and kaolinite). We test for the presence of hydrocarbons (i.e. C2H6) and nitriles (i.e. HCN) and examine cases where additional ices are present as either pure separate spatial units, mixed with the CH4-rich unit or part of the volatile unit. We conclude that 2-4 of Plutos surface is covered with pure-C2H6 and our identification of C2H6 is significantly strengthened when absorption due to gaseous CH4 is included. The inclusion of Plutos atmosphere demonstrates that low-resolution, high-SNR observations are capable of detecting Plutos atmosphere during a time when Plutos atmosphere may have been undergoing rapid changes (1988-2002) and no high-resolution spectra were obtained. In particular, we identify features at 1.665 and 2.317 m as the Q-branch of the 23 and 3+4 bands of gaseous CH4, respectively. The later band is also evident in many previously published spectra of Pluto. Our analysis finds it is unnecessary to include 13CO to explain the depth of the 2.405 m, which has been previously suggested to be a spectral blended with C2H6, but we cannot definitively rule out its presence. Funding for this work (Cook) has been provided by a NASA-PATM grant.

Laboratory Studies of Organic Compounds With Reflectance Spectroscopy

NASA Astrophysics Data System (ADS)

Curchin, J. M.; Clark, R. N.; Hoefen, T. M.

2007-12-01

In order to properly interpret reflectance spectra of any solar system surface from the earth to the Oort cloud, laboratory spectra of candidate materials for comparative analysis are needed. Although the common cosmochemical species (H2O, CO2, CO, NH3, and CH4) are well represented in the spectroscopic literature, comparatively little reflectance work has been done on organics from room to cryogenic temperatures at visible to near infrared wavelengths. Reflectance spectra not only enhance weak or unseen transmission features, they are also more analogous to spectra obtained by spacecraft that are imaging such bodies as giant planet moons, kuiper belt objects, centaurs, comets and asteroids, as well as remote sensing of the earth. The USGS Spectroscopy Laboratory is measuring reflectance spectra of organic compounds from room to cryogenic temperatures over the spectral range of 0.35 to 15.5 microns. This region encompasses the fundamental absorptions and many overtones and combinations of C, H, O, and N molecular bonds. Because most organic compounds belong to families whose members have similar structure and composition, individual species identification within a narrow wavelength range may be ambiguous. By measuring spectral reflectance of the pure laboratory samples from the visible through the near and mid-infrared, absorption bands unique to each can be observed, cataloged, and compared to planetary reflectance data. We present here spectra of organic compounds belonging to five families: the alkanes, alkenes, alkynes, aromatics, and cyanides. Common to all of these are the deep C-H stretch fundamental absorptions, which shift shortward from 3.35+ microns in alkanes to 3.25+ microns in aromatics, to 3.2+ microns in alkenes, and down to 3.0+ microns in alkynes. Mid-IR absorptions due to C-H bending deformations at 6.8+ and 7.2+ microns are also identified. In the near infrared these stretching and bending fundamentals yield a diagnostic set of combination absorptions at approximately 2.3 microns, as well as the first C-H stretching overtones at 1.6 to 1.7 microns, and even the second stretching overtones at 1.2+ microns. Additionally, the spectral properties of these organic materials have applications to remote sensing of terrestrial environments, including hazardous waste and disaster site characterization.

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.

Terahertz spectral characteristics of two kinds of important functional oligosaccharides

NASA Astrophysics Data System (ADS)

Li, Ge; Liu, Wei; Wang, Wenai

2018-01-01

The absorption spectra of two kinds of important functional oligosaccharides were firstly acquired based on Fourier transform infrared spectroscopy in the range of 0.15-10THz. The simulation results of their infrared spectra were given based on Gaussian software, which were in good agreement with the experiment results. The rotation spectra and some perssad vibration spectra of these molecules were analyzed, and their absorption peaks were exactly identified. The components information was obtained by comparing the simulation results of different molecules.

SimBAL: A Spectral Synthesis Approach to Analyzing Broad Absorption Line Quasar Spectra

NASA Astrophysics Data System (ADS)

Terndrup, Donald M.; Leighly, Karen; Gallagher, Sarah; Richards, Gordon T.

2017-01-01

Broad Absorption Line quasars (BALQSOs) show blueshifted absorption lines in their rest-UV spectra, indicating powerful winds emerging from the central engine. These winds are essential part of quasars: they can carry away angular momentum and thus facilitate accretion through a disk, they can distribute chemically-enriched gas through the intergalactic medium, and they may inject kinetic energy to the host galaxy, influencing its evolution. The traditional method of analyzing BALQSO spectra involves measuring myriad absorption lines, computing the inferred ionic column densities in each feature, and comparing with the output of photonionization models. This method is inefficient and does not handle line blending well. We introduce SimBAL, a spectral synthesis fitting method for BALQSOs, which compares synthetic spectra created from photoionization model results with continuum-normalized observed spectra using Bayesian model calibration. We find that we can obtain an excellent fit to the UV to near-IR spectrum of the low-redshift BALQSO SDSS J0850+4451, including lines from diverse ionization states such as PV, CIII*, SIII, Lyalpha, NV, SiIV, CIV, MgII, and HeI*.

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

Changes in the IR Spectra of Aqueous Solutions of Alkali Metal Chlorides during Crystallization

NASA Astrophysics Data System (ADS)

Koroleva, A. V.; Matveev, V. K.; Koroleva, L. A.; Pentin, Yu. A.

2018-02-01

The IR spectra of aqueous solutions of sodium chloride and rubidium chloride with the same concentration of 0.1 M upon freezing are studied in the middle IR region. The changes that occur in the absorption bands of the bending ν2, compound ν2 + νL, and stretching (ν1, 2ν2, and ν3) vibrations of water molecules with gradual crystallization of the solutions are studied. The obtained spectra of crystallized solutions are compared to the IR spectrum of ice Ih. Analysis allows conclusions about the structure of the investigated frozen crystallized solutions.

Detection of significant differences between absorption spectra of neutral helium and low temperature photoionized helium plasmas

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

Bartnik, A.; Wachulak, P.; Fiedorowicz, H.

2013-11-15

In this work, spectral investigations of photoionized He plasmas were performed. The photoionized plasmas were created by irradiation of helium stream, with intense pulses from laser-plasma extreme ultraviolet (EUV) source. The EUV source was based on a double-stream Xe/Ne gas-puff target irradiated with 10 ns/10 J Nd:YAG laser pulses. The most intense emission from the source spanned a relatively narrow spectral region below 20 nm, however, spectrally integrated intensity at longer wavelengths was also significant. The EUV radiation was focused onto a gas stream, injected into a vacuum chamber synchronously with the EUV pulse. The long-wavelength part of the EUVmore » radiation was used for backlighting of the photoionized plasmas to obtain absorption spectra. Both emission and absorption spectra in the EUV range were investigated. Significant differences between absorption spectra acquired for neutral helium and low temperature photoionized plasmas were demonstrated for the first time. Strong increase of intensities and spectral widths of absorption lines, together with a red shift of the K-edge, was shown.« less

Terahertz Absorption by Cellulose: Application to Ancient Paper Artifacts

NASA Astrophysics Data System (ADS)

Peccianti, M.; Fastampa, R.; Mosca Conte, A.; Pulci, O.; Violante, C.; Łojewska, J.; Clerici, M.; Morandotti, R.; Missori, M.

2017-06-01

Artifacts made of cellulose, such as ancient documents, pose a significant experimental challenge in the terahertz transmission spectra interpretation due to their small optical thickness. In this paper, we describe a method to recover the complex refractive index of cellulose fibers from the terahertz transmission data obtained on single freely standing paper sheets in the (0.2-3.5)-THz range. By using our technique, we eliminate Fabry-Perot effects and recover the absorption coefficient of the cellulose fibers. The obtained terahertz absorption spectra are explained in terms of absorption peaks of the cellulose crystalline phase superimposed to a background contribution due to a disordered hydrogen-bond network. The comparison between the experimental spectra with terahertz vibrational properties simulated by density-functional-theory calculations confirms this interpretation. In addition, evident changes in the terahertz absorption spectra are produced by natural and artificial aging on paper samples, whose final stage is characterized by a spectral profile with only two peaks at about 2.1 and 3.1 THz. These results can be used to provide a quantitative assessment of the state of preservation of cellulose artifacts.

Recording of absorption spectra by a three-beam integral technique with a tunable laser and external cavity

NASA Astrophysics Data System (ADS)

Korolenko, P. V.; Nikolaev, I. V.; Ochkin, V. N.; Tskhai, S. N.

2014-04-01

An integral method is considered for recording absorption using three laser beams transmitted through and reflected from an external cavity with the absorbing medium (R-ICOS). The method is the elaboration of a known single-beam ICOS method and allows suppression of the influence of radiation phase fluctuations in the resonator on recording weak absorption spectra. First of all, this reduces high-frequency instabilities and gives a possibility to record spectra during short time intervals. In this method, mirrors of the resonator may have moderate reflection coefficients. Capabilities of the method have been demonstrated by the examples of weak absorption spectra of atmospheric methane and natural gas in a spectral range around 1650 nm. With the mirrors having the reflection coefficients of 0.8-0.99, a spectrum can be recorded for 320 μs with the accuracy sufficient for detecting a background concentration of methane in atmosphere. For the acquisition time of 20 s, the absorption coefficients of ~2×10-8 cm-1 can be measured, which corresponds to a 40 times less molecule concentration than the background value.

Ion-pairing in aqueous CaCl 2 and RbBr solutions. Simultaneous structural refinement of XAFS and XRD data

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

Pham, Thai V.; Fulton, John L.

2013-01-22

We present a new methodology involving the simultaneous refinement of both x-ray absorption and x-ray diffraction spectra (X-ray Absorption/Diffraction Structural Refinement,XADSR), to study hydration and ion pair structure of CaCl 2 and RbBr salts in concentrated aqueous solutions. The XADSR analysis includes the XAFS spectra analysis of both the cation and anion as a probe of their short-range structure with an XRD spectral analysis as a probe of the global structural. Together they deliver a comprehensive picture of the cation and anion hydration, the contact ion pair (CIP) structure and the solvent-separated ion pair (SSIP) structure. XADSR analysis of 6.0more » m aqueous CaCl 2 reveals that there are an insignificant number of Ca 2+-Cl- CIP’s, but there are approximately 3.4 SSIP’s separated by about 4.99 Å. In contrast XADSR analysis of aqueous RbBr yields about 0.7 pair CIP at a bond length 3.51 Å. The present work demonstrates a new approach for a direct co-refinement of XRD and XAFS spectra in a simple and reliable fashion, opening new opportunities for analysis in various disordered and crystalline systems. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the U.S. Department of Energy by Battelle.« less

Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory

PubMed Central

Novoderezhkin, Vladimir I.; Doust, Alexander B.; Curutchet, Carles; Scholes, Gregory D.; van Grondelle, Rienk

2010-01-01

Abstract We model the spectra and excitation dynamics in the phycobiliprotein antenna complex PE545 isolated from the unicellular photosynthetic cryptophyte algae Rhodomonas CS24. The excitonic couplings between the eight bilins are calculated using the CIS/6-31G method. The site energies are extracted from a simultaneous fit of the absorption, circular dichroism, fluorescence, and excitation anisotropy spectra together with the transient absorption kinetics using the modified Redfield approach. Quantitative fit of the data enables us to assign the eight exciton components of the spectra and build up the energy transfer picture including pathways and timescales of energy relaxation, thus allowing a visualization of excitation dynamics within the complex. PMID:20643051

A sensitivity analysis comparing two procedures for adjusting as-measured spectra to reference conditions

DOT National Transportation Integrated Search

2002-04-01

The Society of Automotive Engineers (SAE) Aerospace Recommended Practice (ARP) No. 866A (866A), and a : procedure utilizing pure-tone absorption equations developed in support of the International Organization : for Standardizations (ISO) 9613-...

Absorption spectra of PTCDI: A combined UV-Vis and TD-DFT study

NASA Astrophysics Data System (ADS)

Oltean, Mircea; Calborean, Adrian; Mile, George; Vidrighin, Mihai; Iosin, Monica; Leopold, Loredana; Maniu, Dana; Leopold, Nicolae; Chiş, Vasile

2012-11-01

Absorption spectra of PTCDI (3,4,9,10-perylene-tetracarboxylic-diimide) have been investigated in chloroform, N,N'-dimethylformamide (DMF) and dimethylsulfoxide (DMSO). While no signature of assembled PTCDI molecules is observed in chloroform solution, distinct bands assigned to their aggregation have been identified in DMF and DMSO solutions. PTCDI monomers show very similar absorption patterns in chloroform and DMSO solutions. Experimental data, including the vibronic structure of the absorption spectra were explained based on the Franck-Condon approximation and quantum chemical results obtained at PBE0-DCP/6-31+G(d,p) level of theory. Geometry optimization of the first excited state leads to a nice agreement between the calculated adiabatic transition energies and experimental data.

Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

PubMed

Marković, Svetlana; Tošović, Jelena

2015-09-03

The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

Synthesis, physical properties and self-assembly behavior of azole-fused pyrene derivatives

NASA Astrophysics Data System (ADS)

Xiao, Jinchong; Xiao, Xuyu; Zhao, Yanlei; Wu, Bo; Liu, Zhenying; Zhang, Xuemin; Wang, Sujuan; Zhao, Xiaohui; Liu, Lei; Jiang, Li

2013-05-01

A novel selenadiazole-fused pyrene derivative PySe was successfully synthesized and characterized. Its single structure is almost planar and adopts a sandwich-herringbone packing model. The self-assembly behaviors based on compound PySe and its analogue thiadiazole-fused pyrene derivative PyS were studied in detail and the as-formed nanostructures were fully characterized by means of UV-vis absorption, emission spectra, X-ray diffraction, field emission SEM and TEM. We attribute the bathochromic shift absorption and emission spectra of PyS and PySe in aqueous solution to the formation of J-type aggregation. In addition, our investigation demonstrated that the shape and size of the as-prepared nanostructures could be tuned by different chalcogen analogues and the volume ratio of water to organic solvent.A novel selenadiazole-fused pyrene derivative PySe was successfully synthesized and characterized. Its single structure is almost planar and adopts a sandwich-herringbone packing model. The self-assembly behaviors based on compound PySe and its analogue thiadiazole-fused pyrene derivative PyS were studied in detail and the as-formed nanostructures were fully characterized by means of UV-vis absorption, emission spectra, X-ray diffraction, field emission SEM and TEM. We attribute the bathochromic shift absorption and emission spectra of PyS and PySe in aqueous solution to the formation of J-type aggregation. In addition, our investigation demonstrated that the shape and size of the as-prepared nanostructures could be tuned by different chalcogen analogues and the volume ratio of water to organic solvent. Electronic supplementary information (ESI) available: TGA analysis, spectra characterization data for compound 1, 2, 3 and X-ray crystallographic data for compound PySe (2, CIF). CCDC 917821. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nr00523b

Structural and luminescence studies of Ho{sup 3+}-doped zinc-aluminium-sodium-phosphate (ZANP) glasses

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

Brahmachary, K.; Rajesh, D.; Ratnakaram, Y. C., E-mail: ratnakaramsvu@gmail.com

Trivalent holmium doped zinc-aluminium-sodium-phosphate (ZANP) glasses were prepared by conventional melt-quenching technique and characterized for their structural and luminescence properties. The amorphous nature, elemental analysis and thermal stability of the glasses were studied by using X-ray diffraction, energy dispersive spectrum and differential scanning calorimetry analysis, respectively. The absorption and fluorescence spectra have been recorded at room temperature. Based on the absorption spectra, the Judd-Ofelt parameters and radiative parameters such as spontaneous transition probabilities (A{sub R}), branching ratios (β{sub R}), radiative lifetimes (τ{sub R}) were calculated and discussed. From the emission spectra emission peak positions (λ{sub P}), effective bandwidths (Δλ{sub eff})more » and stimulated emission cross-sections (σ{sub P}) were calculated for the observed emission transitions,{sup 5}S{sub 2} ({sup 5}F{sub 4}→{sup 5}I{sub 8}) and {sup 5}F{sub 5}→{sup 5}I{sub 8} in all the glass samples. The stimulated emission cross-section is higher for ZANPHo10 glass matrix and so it may be useful for laser excitation.« less

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.

Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

ERIC Educational Resources Information Center

Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

2016-01-01

Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

Screening of patients with bronchopulmonary diseases using methods of infrared laser photoacoustic spectroscopy and principal component analysis

NASA Astrophysics Data System (ADS)

Kistenev, Yury V.; Karapuzikov, Alexander I.; Kostyukova, Nadezhda Yu.; Starikova, Marina K.; Boyko, Andrey A.; Bukreeva, Ekaterina B.; Bulanova, Anna A.; Kolker, Dmitry B.; Kuzmin, Dmitry A.; Zenov, Konstantin G.; Karapuzikov, Alexey A.

2015-06-01

A human exhaled air analysis by means of infrared (IR) laser photoacoustic spectroscopy is presented. Eleven healthy nonsmoking volunteers (control group) and seven patients with chronic obstructive pulmonary disease (COPD, target group) were involved in the study. The principal component analysis method was used to select the most informative ranges of the absorption spectra of patients' exhaled air in terms of the separation of the studied groups. It is shown that the data of the profiles of exhaled air absorption spectrum in the informative ranges allow identifying COPD patients in comparison to the control group.

The Evolution of Disks and Winds in Dwarf Nova Outbursts - FUSE

NASA Technical Reports Server (NTRS)

Long, Knox

2002-01-01

This project was a project to study the FUV spectra of two proto-typical dwarf novae, U Gem and SS Cygni, through an outburst cycle. The luminosity of the boundary layer in the two systems, as evidenced by earlier EUVE observations, is different in the two systems. Our intensive study of the two systems was intended to (1) probe the ionization and kinematic structure of the wind as a function of system brightness, (2) isolate the contributions of the disk to the FUV spectra, and (3) examine physical conditions and abundances of material just being accreted onto the disk from the secondary. The U Gem and SS Cyg observations took place in March and October 2000, respectively. The data obtained with FUSE was of excellent quality. Analysis of the both observations is now essentially complete, although some modeling of the SS Cyg spectra is ongoing, as we complete an ApJ manuscript on this object. Our main results for U Gem are as follows: The plateau spectra have continuum shapes and fluxes that are approximated by steady state accretion disk model spectra with an accretion rate 7x10(exp 9) Msolar/yr. The spectra also show numerous absorption lines of H I, He II, and 2-5 times ionized transitions of C, N, O, P, S, and Si. There are no emission features in the spectra, with the possible exception of a weak feature on the red wing of the 0 VI doublet. The absorption lines are narrow (FWHM approx. 50 km/s), too narrow to arise from the disk photosphere, and at low velocities (less than or equal to 700 km/s). The S VI and O VI doublets are optically thick. The absorption lines in the plateau spectra show orbital variability: in spectra obtained at orbital phases between 0.53 and 0.79, low-ionization absorption lines appear and the central depths of the preexisting lines increase. The increase in line absorption occurs at the same orbital phases as previously observed EUV and X-ray light-curve dips. If the absorbing material is in (near-) Keplerian rotation around the disk, it must be located at large disk radii. The final observation occurred when U Gem was about 2 mag from optical quiescence. The spectra are dominated by emission from an approx. 43,000 K, metal-enriched white dwarf (WD). The inferred radius of the WD is 4.95x10(exp 8) cm, close to that observed in quiescence. Allowing for a hot heated region on the surface of the WD improves the fit to the spectrum at short (less than 960 A) wavelengths. Our main results for SS Cyg are as follows: The first two of four observations of SS Cyg show disk dominated spectra with accretion rates of order 10(exp -8) Msolar/yr. Except for narrow interstellar features (atomic and molecular H), the lines are all broad consistent with a disk or wind origin. The O VI line in the spectra is mostly of wind origin as detailed modeling with our Monte Carlo code (developed in part using funds from this project) show. The continua from spectra in observations 3 and 4, observed during the decline phase, are not well fit with steady-state disks, and show considerable resemblance to quiescent spectra obtained with HUT. The most probable interpretation for the emission features seen in the spectrum in the last two observations is that they arise from a photo-illuminated choronosphere above the disk, rather than a wind.

Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst

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

Alperovich, Igor; Smolentsev, Grigory; Moonshiram, Dooshaye

2015-09-17

L{sub 2,3}-edge X-ray absorption spectroscopy (XAS) has demonstrated unique capabilities for the analysis of the electronic structure of di-Ru complexes such as the blue dimer cis,cis-[Ru{sub 2}{sup III}O(H{sub 2}O){sub 2}(bpy){sub 4}]{sup 4+} water oxidation catalyst. Spectra of the blue dimer and the monomeric [Ru(NH{sub 3}){sub 6}]{sup 3+} model complex show considerably different splitting of the Ru L{sub 2,3} absorption edge, which reflects changes in the relative energies of the Ru 4d orbitals caused by hybridization with a bridging ligand and spin-orbit coupling effects. To aid the interpretation of spectroscopic data, we developed a new approach, which computes L{sub 2,3}-edges XASmore » spectra as dipole transitions between molecular spinors of 4d transition metal complexes. This allows for careful inclusion of the spin-orbit coupling effects and the hybridization of the Ru 4d and ligand orbitals. The obtained theoretical Ru L{sub 2,3}-edge spectra are in close agreement with experiment. Critically, existing single-electron methods (FEFF, FDMNES) broadly used to simulate XAS could not reproduce the experimental Ru L-edge spectra for the [Ru(NH{sub 3}){sub 6}]{sup 3+} model complex nor for the blue dimer, while charge transfer multiplet (CTM) calculations were not applicable due to the complexity and low symmetry of the blue dimer water oxidation catalyst. We demonstrated that L-edge spectroscopy is informative for analysis of bridging metal complexes. The developed computational approach enhances L-edge spectroscopy as a tool for analysis of the electronic structures of complexes, materials, catalysts, and reactive intermediates with 4d transition metals.« less

Synthetic Spectral Ananlysis of the Nova-Like Variable KQ Mon

NASA Astrophysics Data System (ADS)

Wolfe, Aaron; Sion, E.

2011-01-01

KQ Mon is classified as a nova-like variable with an uncertain orbital period of 0.128 d. Optical spectra (Zwitter, T. & Munari, U.1994, A&AS, 107, 503) reveal no emission lines but strong Balmer absorption features. High speed flickering has been observed indicative of accretion. IUE spectra reveal deep absorption lines due to C III, C II, Si III, Si IV, C IV, He II but no P Cygni profiles indicative of outflow. Its classification in Ritter and Kolb (2006) as a UX UMa type nova-like is uncertain. We have carried out the first synthetic spectral analysis of the IUE archival spectra of KQ Mon with realistic accretion disk models with vertical structure and high gravity photosphere models. The results of our model atmosphere and model accretion disk analyses are presented. We discuss the properties that we have derived for KQ Mon and compare KQ Mon with other nova-like variables viewed at low inclination. This work was supported in part by NSF grant AST0807892 to Villanova University.

Emission analysis of RE3+ (RE = Sm, Dy):B2O3-TeO2-Li2O-AlF3 glasses.

PubMed

Raju, C Nageswara; Sailaja, S; Kumari, S Pavan; Dhoble, S J; Kumar, V Ramesh; Ramanaiah, M V; Reddy, B Sudhakar

2013-01-01

This article reports on the optical properties of 0.5% mol of Sm(3+), Dy(3+) ion-doped B2O3-TeO2-Li2O-AlF3 (LiAlFBT) glasses. The glass samples were characterized by optical absorption and emission spectra. Judd-Ofelt theory was applied to analyze the optical absorption spectra and calculate the intensity parameters and radiative properties of the emission transitions. The emission spectra of Sm(3+) and Dy(3+):LiAlFBT glasses showed a bright reddish-orange emission at 598 nm ((4)G5/2 → (6)H7/2) and an intense yellow emission at 574 nm ((4)F9/2 → (6)H13/2), respectively. Full width at half maximum (FWHM), stimulated emission cross section, gain bandwidth and optical gain values were also calculated to extend the applications of the Sm(3+) and Dy(3+):LiAlFBT glasses. Copyright © 2012 John Wiley & Sons, Ltd.

Testing BR photocycle kinetics.

PubMed Central

Nagle, J F; Zimanyi, L; Lanyi, J K

1995-01-01

An improved K absorption spectrum in the visible is obtained from previous photocycle data for the D96N mutant of bacteriorhodopsin, and the previously obtained M absorption spectrum in the visible and the fraction cycling are confirmed at 25 degrees C. Data at lower temperatures are consistent with negligible temperature dependence in the spectra from 5 degrees C to 25 degrees C. Detailed analysis strongly indicates that there are two intermediates in addition to the first intermediate K and the last intermediate M. Assuming two of the intermediates have the same spectrum and using the L spectrum obtained previously, the best kinetic model with four intermediates that fits the time course of the intermediates is rather unusual, with two L's on a cul-de-sac. However, a previously proposed, more conventional model with five intermediates, including two L's with the same spectra and two M's with the same spectra, also fits the time course of the intermediates nearly as well. A new criterion that tests an individual proposed spectrum against data is also proposed. PMID:7787034

In situ differential reflectance spectroscopy of thin crystalline films of PTCDA on different substrates

NASA Astrophysics Data System (ADS)

Proehl, Holger; Nitsche, Robert; Dienel, Thomas; Leo, Karl; Fritz, Torsten

2005-04-01

We report an investigation of the excitonic properties of thin crystalline films of the archetypal organic semiconductor PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) grown on poly- and single crystalline surfaces. A sensitive setup capable of measuring the optical properties of ultrathin organic molecular crystals via differential reflectance spectroscopy (DRS) is presented. This tool allows to carry out measurements in situ, i.e., during the actual film growth, and over a wide spectral range, even on single crystalline surfaces with high symmetry or metallic surfaces, where widely used techniques like reflection anisotropy spectroscopy (RAS) or fluorescence excitation spectroscopy fail. The spectra obtained by DRS resemble mainly the absorption of the films if transparent substrates are used, which simplifies the analysis. In the case of mono- to multilayer films of PTCDA on single crystalline muscovite mica(0001) and Au(111) substrates, the formation of the solid state absorption from monomer to dimer and further to crystal-like absorption spectra can be monitored.

Infrared band absorptance correlations and applications to nongray radiation. [mathematical models of absorption spectra for nongray atmospheres in order to study air pollution

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Manian, S. V. S.

1976-01-01

Various mathematical models for infrared radiation absorption spectra for atmospheric gases are reviewed, and continuous correlations for the total absorptance of a wide band are presented. Different band absorptance correlations were employed in two physically realistic problems (radiative transfer in gases with internal heat source, and heat transfer in laminar flow of absorbing-emitting gases between parallel plates) to study their influence on final radiative transfer results. This information will be applied to the study of atmospheric pollutants by infrared radiation measurement.

Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

USGS Publications Warehouse

Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

2014-01-01

The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and Mössbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, römerite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3·5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750–4000 cm−1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. Mössbauer spectra of selected samples were obtained at room temperature and 80 K for ferric minerals jarosite and rhomboclase and mixed ferric–ferrous minerals römerite, voltaite, and copiapite. Values of Fe2+/[Fe2+ + Fe3+] determined by Mössbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases.

Distribution of hydrothermally altered rocks in the Reko Diq, Pakistan mineralized area based on spectral analysis of ASTER data

USGS Publications Warehouse

Rowan, L.C.; Schmidt, R.G.; Mars, J.C.

2006-01-01

The Reko Diq, Pakistan mineralized study area, approximately 10??km in diameter, is underlain by a central zone of hydrothermally altered rocks associated with Cu-Au mineralization. The surrounding country rocks are a variable mixture of unaltered volcanic rocks, fluvial deposits, and eolian quartz sand. Analysis of 15-band Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) data of the study area, aided by laboratory spectral reflectance and spectral emittance measurements of field samples, shows that phyllically altered rocks are laterally extensive, and contain localized areas of argillically altered rocks. In the visible through shortwave-infrared (VNIR + SWIR) phyllically altered rocks are characterized by Al-OH absorption in ASTER band 6 because of molecular vibrations in muscovite, whereas argillically altered rocks have an absorption feature in band 5 resulting from alunite. Propylitically altered rocks form a peripheral zone and are present in scattered exposures within the main altered area. Chlorite and muscovite cause distinctive absorption features at 2.33 and 2.20????m, respectively, although less intense 2.33????m absorption is also present in image spectra of country rocks. Important complementary lithologic information was derived by analysis of the spectral emittance data in the 5 thermal-infrared (TIR) bands. Silicified rocks were not distinguished in the 9 VNIR + SWIR bands because of the lack of diagnostic spectral absorption features in quartz in this wavelength region. Quartz-bearing surficial deposits, as well as hydrothermally silicified rocks, were mapped in the TIR bands by using a band 13/band 12 ratio image, which is sensitive to the intensity of the quartz reststrahlen feature. Improved distinction between the quartzose surficial deposits and silicified bedrock was achieved by using matched-filter processing with TIR image spectra for reference. ?? 2006 Elsevier Inc. All rights reserved.

Co-assembly of Zn(SPh){sub 2} and organic linkers into helical and zig-zag polymer chains

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

Liu Yi; Yu Lingmin; Loo, Say Chye Joachim

2012-07-15

Two novel one-dimensional coordination polymers, single helicate [Zn(SPh){sub 2}(TPyTA)(EG)]{sub n} (EG=ethylene glycol) (1) and zig-zag structure [Zn(SPh){sub 2}(BPyVB)]{sub n} (2), were synthesized under solvothermal conditions at 150 Degree-Sign C or room temperature by the co-assembly of Zn(SPh){sub 2} and organic linkers such as 2,4,6-tri(4-pyridyl)-1,3,5-triazine (TPyTA) and 1,3-bis(trans-4-pyridylvinyl)benzene (BPyVB). X-ray crystallography study reveals that both polymers 1 and 2 crystallize in space group P2{sub 1}/c of the monoclinic system. The solid-state UV-vis absorption spectra show that 1 and 2 have maxium absorption onsets at 400 nm and 420 nm, respectively. TGA analysis indicates that 1 and 2 are stable up tomore » 110 Degree-Sign C and 210 Degree-Sign C. - Graphical abstract: Two novel one-dimensional coordination polymers, single helicate [Zn(SPh){sub 2}(TPyTA)(EG)]{sub n} (1) and zig-zag structure [Zn(SPh){sub 2}(BPyVB)]{sub n} (2), were synthesized. Solid-state UV-vis absorptions show that 1 and 2 have maxium absorption onsets at 400 nm and 420 nm, respectively. TGA analysis indicates that 1 and 2 are stable up to 110 Degree-Sign C and 210 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Two novel one-dimensional coordination polymers have been synthesized. Black-Right-Pointing-Pointer TPyTA results in helical structures in 1 while BPyVB leads to zig-zag chains in 2. Black-Right-Pointing-Pointer Solid-state UV-vis absorption spectra and TGA analysis of the title polymers were studied.« less

Component Analysis and Identification of Black Tahitian Cultured Pearls From the Oyster Pinctada margaritifera Using Spectroscopic Techniques

NASA Astrophysics Data System (ADS)

Shi, L.; Wang, Y.; Liu, X.; Mao, J.

2018-03-01

Raman spectroscopy, ultraviolet, visible, and near infrared (UV-Vis-NIR) reflectance spectroscopy, and X-ray fluorescence (XRF) spectroscopy were used to characterize black Tahitian cultured pearls and imitations of these saltwater cultured pearls produced by γ-irradiation, and by coloring of cultured pearls with silver nitrate or organic dyes. Raman spectra indicated that aragonite was the major constituent of these four types of pearl. Using Raman spectroscopy at an excitation wavelength of 514 nm, black Tahitian cultured pearls exhibited characteristic 1100-1700 cm-1 bands. These bands were attributed to various organic components, including conchiolin and other black biological pigments. The peaks shown by saltwater cultured pearls colored with organic dyes varied with the type of dye used. Tahitian cultured and organic-dye-treated saltwater cultured pearls were easily identified by Raman spectroscopy. UV-Vis-NIR reflectance spectra showed bands at 408, 497, and 700 nm derived from porphyrin pigment and other black pigments. The spectra of dye-treated black saltwater pearls showed absorption peaks at 216, 261, 300, and 578 nm. The 261-nm absorption band disappeared from the spectra of γ-irradiated saltwater cultured pearls. This suggests the degradation of conchiolin in the γ-irradiated saltwater cultured pearls. XRF analysis revealed the presence of Ag on the surface of silver nitrate-dyed saltwater cultured pearls.

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

PubMed

Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

2016-09-13

The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Function of terahertz spectra in monitoring the decomposing process of biological macromolecules and in investigating the causes of photoinhibition.

PubMed

Qu, Yuangang; Zhang, Shuai; Lian, Yuji; Kuang, Tingyun

2017-03-01

Chlorophyll a and β-carotene play an important role in harvesting light energy, which is used to drive photosynthesis in plants. In this study, terahertz (THz) and visible range spectra of chlorophyll a and β-carotene and their changes under light treatment were investigated. The results show that the all THz transmission and absorption spectra of chlorophyll a and β-carotene changed upon light treatment, with the maximum changes at 15 min of illumination indicating the greatest changes of the collective vibrational mode of chlorophyll a and β-carotene. The absorption spectra of chlorophyll a in the visible light region decreased upon light treatment, signifying the degradation of chlorophyll a molecules. It can be inferred from these results that the THz spectra are very sensitive in monitoring the changes of the collective vibrational mode, despite the absence of changes in molecular configuration. The THz spectra can therefore be used to monitor the decomposing process of biological macromolecules; however, visible absorption spectra can only be used to monitor the breakdown extent of biological macromolecules.

Probing the cytochrome c' folding landscape.

PubMed

Pletneva, Ekaterina V; Zhao, Ziqing; Kimura, Tetsunari; Petrova, Krastina V; Gray, Harry B; Winkler, Jay R

2007-11-01

The folding kinetics of R. palustris cytochrome c' (cyt c') have been monitored by heme absorption and native Trp72 fluorescence at pH 5. The Trp72 fluorescence burst signal suggests early compaction of the polypeptide ensemble. Analysis of heme transient absorption spectra reveals deviations from two-state behavior, including a prominent slow phase that is accelerated by the prolyl isomerase cyclophilin. A nonnative proline configuration (Pro21) likely interferes with the formation of the helical bundle surrounding the heme.

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

Reddy, N.R.S.; Kolaczkowski, S.V.; Small, G.J.

Reddy et al. (Science, accepted) have reported persistent, nonphotochemical hole-burned (NPHB) spectra for the Q[sub y] states of the reaction center of Rhodopseudomonas viridis. The photoinduced structural transformation was shown to be highly localized on the special pair. This transformation leads to a red shift of the special pair's lowest-energy absorption band, P960, of 150 cm[sup [minus]1] and a comparable blue shift for a state at 850 nm, which, as a consequence, could be assigned as being most closely associated with the upper dimer component. Additional experimental results are presented here together with a theoretical analysis of the extent tomore » which the NPHB spectra provide information on the contribution from the bacteriochlorophyll monomers of the special pair to the Q[sub y] states that absorb higher in energy than P960. Structured photochemical hole-burned (PHB) spectra of P960 are also presented that underscore the importance of strong electron-phonon coupling from a broad distribution of modes with a mean frequency of 30 cm[sup [minus]1] for an understanding of the P960 absorption profile. These spectra also identify the zero-phonon hole of the strongly damped special pair marker mode (145 cm[sup [minus]1]) and its associated phonon sideband structure. Calculated spectra are presented which are in good agreement with the experimental PHB spectra. 30 refs., 6 figs., 4 tabs.« less

High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3-micrometers Region: Role of Periphery

NASA Technical Reports Server (NTRS)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2017-01-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3-micrometers absorption band. To this purpose we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 per cm range. The experimental spectra are compared with standard harmonic calculations, and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3-micrometers region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive dataset of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly-condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3-micrometers band, and on features such as the two-component emission character of this band and the 3-micrometers emission plateau.

High-resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3 μm Region: Role of Periphery

NASA Astrophysics Data System (ADS)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2016-11-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3 μm absorption band. For this purpose, we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 cm-1 range. The experimental spectra are compared with standard harmonic calculations and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3 μm region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive data set of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3 μm band, and on features such as the two-component emission character of this band and the 3 μm emission plateau.

Improving Optical Absorption Models for Harsh Planetary Atmospheres: Laboratory Spectroscopy at Venus Surface Conditions

NASA Astrophysics Data System (ADS)

Cole, Ryan Kenneth; Schroeder, Paul James; Diego Draper, Anthony; Rieker, Gregory Brian

2018-06-01

Modelling absorption spectra in high pressure, high temperature environments is complicated by the increased relevance of higher order collisional phenomena (e.g. line mixing, collision-induced absorption, finite duration of collisions) that alter the spectral lineshape. Accurate reference spectroscopy in these conditions is of interest for mineralogy and radiative transfer studies of Venus as well as other dense planetary atmospheres. We present a new, high pressure, high temperature absorption spectroscopy facility at the University of Colorado Boulder. This facility employs a dual frequency comb absorption spectrometer to record broadband (500nm), high resolution (~0.002nm) spectra in conditions comparable to the Venus surface (730K, 90bar). Measurements of the near-infrared spectrum of carbon dioxide at high pressure and temperature will be compared to modeled spectra extrapolated from the HITRAN 2016 database as well as other published models that include additional collisional physics. This comparison gives insight into the effectiveness of existing absorption databases for modeling the lower Venus atmosphere as well as the need to expand absorption models to suit these conditions.

Transition probabilities of Ce I obtained from Boltzmann analysis of visible and near-infrared emission spectra

NASA Astrophysics Data System (ADS)

Nitz, D. E.; Curry, J. J.; Buuck, M.; DeMann, A.; Mitchell, N.; Shull, W.

2018-02-01

We report radiative transition probabilities for 5029 emission lines of neutral cerium within the wavelength range 417-1110 nm. Transition probabilities for only 4% of these lines have been previously measured. These results are obtained from a Boltzmann analysis of two high resolution Fourier transform emission spectra used in previous studies of cerium, obtained from the digital archives of the National Solar Observatory at Kitt Peak. The set of transition probabilities used for the Boltzmann analysis are those published by Lawler et al (2010 J. Phys. B: At. Mol. Opt. Phys. 43 085701). Comparisons of branching ratios and transition probabilities for lines common to the two spectra provide important self-consistency checks and test for the presence of self-absorption effects. Estimated 1σ uncertainties for our transition probability results range from 10% to 18%.

Neural network system and methods for analysis of organic materials and structures using spectral data

DOEpatents

Meyer, B.J.; Sellers, J.P.; Thomsen, J.U.

1993-06-08

Apparatus and processes are described for recognizing and identifying materials. Characteristic spectra are obtained for the materials via spectroscopy techniques including nuclear magnetic resonance spectroscopy, infrared absorption analysis, x-ray analysis, mass spectroscopy and gas chromatography. Desired portions of the spectra may be selected and then placed in proper form and format for presentation to a number of input layer neurons in an offline neural network. The network is first trained according to a predetermined training process; it may then be employed to identify particular materials. Such apparatus and processes are particularly useful for recognizing and identifying organic compounds such as complex carbohydrates, whose spectra conventionally require a high level of training and many hours of hard work to identify, and are frequently indistinguishable from one another by human interpretation.

Ultraviolet reflectance properties of asteroids

NASA Astrophysics Data System (ADS)

Butterworth, P. S.; Meadows, A. J.

1985-05-01

An analysis of the UV spectra of 28 asteroids obtained with the Internal Ultraviolet Explorer (IUE) satellite is presented. The spectra lie within the range 2100-3200 A. The results are examined in terms of both asteroid classification and of current ideas concerning the surface mineralogy of asteroids. For all the asteroids examined, UV reflectivity declines approximately linearly toward shorter wavelengths. In general, the same taxonomic groups are seen in the UV as in the visible and IR, although there is some evidence for asteroids with anomalous UV properties and for UV subclasses within the S class. No mineral absorption features are reported of strength similar to the strongest features in the visible and IR regions, but a number of shallow absorptions do occur and may provide valuable information on the surface composition of many asteroids.

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.

Realistic absorption coefficient of ultrathin films

NASA Astrophysics Data System (ADS)

Cesaria, M.; Caricato, A. P.; Martino, M.

2012-10-01

Both a theoretical algorithm and an experimental procedure are discussed of a new route to determine the absorption/scattering properties of thin films deposited on transparent substrates. Notably, the non-measurable contribution of the film-substrate interface is inherently accounted for. While the experimental procedure exploits only measurable spectra combined according to a very simple algorithm, the theoretical derivation does not require numerical handling of the acquired spectra or any assumption on the film homogeneity and substrate thickness. The film absorption response is estimated by subtracting the measured absorption spectrum of the bare substrate from that of the film on the substrate structure but in a non-straightforward way. In fact, an assumption about the absorption profile of the overall structure is introduced and a corrective factor accounting for the relative film-to-substrate thickness. The method is tested on films of a well known material (ITO) as a function of the film structural quality and influence of the film-substrate interface, both deliberately changed by thickness tuning and doping. Results are found fully consistent with information obtained by standard optical analysis and band gap values reported in the literature. Additionally, comparison with a conventional method demonstrates that our route is generally more accurate even if particularly suited for very thin films.

Effect of interferogram smearing on atmospheric limb sounding by Fourier transform spectroscopy

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

Park, J.H.

1982-04-15

A method is presented for analyzing an absorption spectrum obtained from the interferogram measured by an interferometer operated in the solar occultation mode. In this mode the complete interferogram is smeared with various components of individual interferograms generated by rays passing through different tangent altitudes. It is shown that the effective tangent altitude of the spectrum is the altitude at which the center fringe of the interferogram is recorded and that the other components of the interferogram only define the instrument line shape. The interferogram smearing effectively creates strong sidelobes on absorption lines so that a strong apodization on themore » interferogram is recommended for the solar occultation experiment. These concepts applied to retrieve pressure and temperature simultaneously from stratospheric absorption spectra in the CO/sub 2/ 4.3-..mu..m band obtained by a balloon-borne interferometer in 1976 over Palestine, Tex. Included in the analysis of the CO/sub 2/ 4.3-..mu..m band are the continuum absorptions by the pressure-induced N/sub 2/ fundamental band and by far wings of the CO/sub 2/ v/sub 3/ band. The CO/sub 2/ absorption line is corrected by a sub-Lorentzian function. Excellent agreement is found between the observed and simulated spectra.« less

Multi-decade Measurements of the Long-Term Trends of Atmospheric Species by High-Spectral-Resolution Infrared Solar Absorption Spectroscopy

NASA Technical Reports Server (NTRS)

Rinsland, Curtis P.; Chiou, Linda; Goldman, Aaron; Hannigan, James W.

2010-01-01

Solar absorption spectra were recorded for the first time in 5 years with the McMath Fourier transform spectrometer at the US National solar Observatory on Kitt Peak in southern Arizona, USA (31.91 N latitude, 111.61 W longitude, 2.09 km altitude). The solar absorption spectra cover 750-1300 and 1850-5000 cm(sup -1) and were recorded on 20 days during March-June 2009. The measurements mark the continuation of a long-term record of atmospheric chemical composition measurements that have been used to quantify seasonal cycles and long-term trends of both tropospheric and stratospheric species from observations that began i 1977. Fits to the measured spectra have been performed, and they indicate the spectra obtained since return to operational status are nearly free of channeling and the instrument line shape function is well reproduced taking into account the measurement parameters. We report updated time series measurements of total columns for six atmospheric species and their analysis for seasonal cycles and long-term trends. An sn example, the time series fit shows a decrease in the annual increase rate i Montreal-Protocol-regulated chlorofluorocarbon CCL2F2 from 1.51 plus or minus 0.38% yr(sup -1) at the beginning of the time span to -1.54 plus or minus 1.28 yr(sup -1) at the end of the time span, 1 sigma, and hence provides evidence for the impact of those regulations on the trend.

Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

ERIC Educational Resources Information Center

Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

2007-01-01

The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

Multispectrum analysis of air-broadened spectra in the ν3 Q branch of 12CH4

NASA Astrophysics Data System (ADS)

Devi, V. Malathy; Benner, D. Chris; Gamache, Robert R.; Tran, H.; Smith, Mary Ann H.; Sams, Robert L.

2018-02-01

We report experimental measurements of spectral line shape parameters (air-broadened width, shift, and line mixing coefficients) for several transitions in the ν3 Q branch of methane in the 3000-3023 cm-1 region. 13 high-resolution, room temperature laboratory spectra of pure methane and air-broadened methane recorded with two different Fourier transform spectrometers are fitted. 12 of these spectra were acquired at 0.01 cm-1 resolution with the McMath-Pierce FTS at the National Solar Observatory on Kitt Peak, and one higher-resolution (∼0.0011 cm-1) low pressure methane spectrum was obtained with the Bruker IFS-120HR FTS at the Pacific Northwest National Laboratory, in Richland, Washington. All the spectra were obtained using high purity natural samples of CH4 and lean mixtures of the same natural CH4 in dry air. For the 12 spectra recorded at Kitt Peak, three different absorption cells (L = 5, 25 and 150 cm) were used while the methane spectrum at PNNL was obtained using a 19.95 cm long absorption cell. For the analysis, an interactive multispectrum nonlinear least squares fitting software was employed where all the 13 spectra were fitted simultaneously. An accurate and self-consistent set of line parameters were determined by constraining a few of those for severely blended transitions. Line mixing was measured for 14 transition pairs for the CH4-air collision system. A constant speed dependence parameter, consistent with measured speed dependence values obtained in other methane bands, was applied to all the transitions included in the fitted region. The present measurements are compared to values reported in the literature.

Multispectrum analysis of air-broadened spectra in the ν 3 Q branch of 12CH4

DOE PAGES

Devi, V. Malathy; Benner, D. Chris; Gamache, Robert R.; ...

2017-12-06

In this paper, we report experimental measurements of spectral line shape parameters (air-broadened width, shift, and line mixing coefficients) for several transitions in the ν 3 Q branch of methane in the 3000–3023 cm -1 region. 13 high-resolution, room temperature laboratory spectra of pure methane and air-broadened methane recorded with two different Fourier transform spectrometers are fitted. 12 of these spectra were acquired at 0.01 cm -1 resolution with the McMath-Pierce FTS at the National Solar Observatory on Kitt Peak, and one higher-resolution (~0.0011 cm-1) low pressure methane spectrum was obtained with the Bruker IFS-120HR FTS at the Pacific Northwestmore » National Laboratory, in Richland, Washington. All the spectra were obtained using high purity natural samples of CH 4 and lean mixtures of the same natural CH 4 in dry air. For the 12 spectra recorded at Kitt Peak, three different absorption cells (L= 5, 25 and 150 cm) were used while the methane spectrum at PNNL was obtained using a 19.95 cm long absorption cell. For the analysis, an interactive multispectrum nonlinear least squares fitting software was employed where all the 13 spectra were fitted simultaneously. An accurate and self-consistent set of line parameters were determined by constraining a few of those for severely blended transitions. Line mixing was measured for fourteen transition pairs for the CH 4-air collision system. Lastly, a constant speed dependence parameter, consistent with measured speed dependence values obtained in other methane bands, was applied to all the transitions included in the fitted region. The present measurements are compared to values reported in the literature.« less

Subaru Telescope limits on cosmological variations in the fine-structure constant

NASA Astrophysics Data System (ADS)

Murphy, Michael T.; Cooksey, Kathy L.

2017-11-01

Previous, large samples of quasar absorption spectra have indicated some evidence for relative variations in the fine-structure constant (Δα/α) across the sky. However, they were likely affected by long-range distortions of the wavelength calibration, so it is important to establish a statistical sample of more reliable results from multiple telescopes. Here we triple the sample of Δα/α measurements from the Subaru Telescope which have been `supercalibrated' to correct for long-range distortions. A blinded analysis of the metallic ions in six intervening absorption systems in two Subaru quasar spectra provides no evidence for α variation, with a weighted mean of Δα/α = 3.0 ± 2.8stat ± 2.0sys parts per million (1σ statistical and systematic uncertainties). The main remaining systematic effects are uncertainties in the long-range distortion corrections, absorption profile models, and errors from redispersing multiple quasar exposures on to a common wavelength grid. The results also assume that terrestrial isotopic abundances prevail in the absorbers; assuming only the dominant terrestrial isotope is present significantly lowers Δα/α, though it is still consistent with zero. Given the location of the two quasars on the sky, our results do not support the evidence for spatial α variation, especially when combined with the 21 other recent measurements which were corrected for, or resistant to, long-range distortions. Our spectra and absorption profile fits are publicly available.

Molar absorptivities of 2,4-D, cymoxanil, fenpropidin, isoproturon and pyrimethanil in aqueous solution in the near-UV.

PubMed

Feigenbrugel, Valérie; Le Calvé, Stéphane; Mirabel, Philippe

2006-01-01

The absorption spectra of five pesticides, namely 2,4-dichloro-phenoxy acetic acid (2,4-D), cymoxanil, fenpropidin, isoproturon and pyrimethanil, have been measured in aqueous solution using a set-up consisting of two parallel absorption cells coupled to a CCD detector. The absolute values of their molar absorptivity coefficients epsilon were determined in the wavelength-range 240-344 nm with a deuterium-lamp at room temperature (298+/-2 K). Using the Beer-Lambert law, values of epsilon were also determined at 253.7 nm with a Hg-Lamp: epsilon = 145+/-14 for 2,4-D, epsilon = 7940+/-920 for cymoxanil, epsilon = 196+/-14 for fenpropidin, epsilon = 7330+/-880 for isoproturon, epsilon = 13200+/-1400 for pyrimethanil (in units of M(-1) cm(-1)). The quoted errors correspond to 2 sigma obtained from the least square fit analysis and the estimated systematic error of 5% due to the uncertainties in aqueous concentrations. For all the studied compounds, the absorbances measured were lower than 2.3 and did not exhibit any deviation from the Beer-Lambert's law. Our experimental data are discussed and compared to UV spectra of similar molecules when such data were available in the literature. Based on their UV spectra and the calculated fractions of these pesticides in the aqueous phase, their direct photolysis under sunlight environment could occur, except may be for fenpropidin, either in water surfaces or in aqueous droplets contained in the atmospheric clouds.

Molar absorptivities of 2,4-D, cymoxanil, fenpropidin, isoproturon and pyrimethanil in aqueous solution in the near-UV

NASA Astrophysics Data System (ADS)

Feigenbrugel, Valérie; Le Calvé, Stéphane; Mirabel, Philippe

2006-01-01

The absorption spectra of five pesticides, namely 2,4-dichloro-phenoxy acetic acid (2,4-D), cymoxanil, fenpropidin, isoproturon and pyrimethanil, have been measured in aqueous solution using a set-up consisting of two parallel absorption cells coupled to a CCD detector. The absolute values of their molar absorptivity coefficients ɛ were determined in the wavelength-range 240-344 nm with a deuterium-lamp at room temperature (298 ± 2 K). Using the Beer-Lambert law, values of ɛ were also determined at 253.7 nm with a Hg-Lamp: ɛ = 145 ± 14 for 2,4-D, ɛ = 7940 ± 920 for cymoxanil, ɛ = 196 ± 14 for fenpropidin, ɛ = 7330 ± 880 for isoproturon, ɛ = 13200 ± 1400 for pyrimethanil (in units of M-1 cm-1). The quoted errors correspond to 2σ obtained from the least square fit analysis and the estimated systematic error of 5% due to the uncertainties in aqueous concentrations. For all the studied compounds, the absorbances measured were lower than 2.3 and did not exhibit any deviation from the Beer-Lambert's law. Our experimental data are discussed and compared to UV spectra of similar molecules when such data were available in the literature. Based on their UV spectra and the calculated fractions of these pesticides in the aqueous phase, their direct photolysis under sunlight environment could occur, except may be for fenpropidin, either in water surfaces or in aqueous droplets contained in the atmospheric clouds.

Statistical Analysis of Hubble /WFC3 Transit Spectroscopy of Extrasolar Planets

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

Fu, Guangwei; Deming, Drake; Knutson, Heather

2017-10-01

Transmission spectroscopy provides a window to study exoplanetary atmospheres, but that window is fogged by clouds and hazes. Clouds and haze introduce a degeneracy between the strength of gaseous absorption features and planetary physical parameters such as abundances. One way to break that degeneracy is via statistical studies. We collect all published HST /WFC3 transit spectra for 1.1–1.65 μ m water vapor absorption and perform a statistical study on potential correlations between the water absorption feature and planetary parameters. We fit the observed spectra with a template calculated for each planet using the Exo-transmit code. We express the magnitude ofmore » the water absorption in scale heights, thereby removing the known dependence on temperature, surface gravity, and mean molecular weight. We find that the absorption in scale heights has a positive baseline correlation with planetary equilibrium temperature; our hypothesis is that decreasing cloud condensation with increasing temperature is responsible for this baseline slope. However, the observed sample is also intrinsically degenerate in the sense that equilibrium temperature correlates with planetary mass. We compile the distribution of absorption in scale heights, and we find that this distribution is closer to log-normal than Gaussian. However, we also find that the distribution of equilibrium temperatures for the observed planets is similarly log-normal. This indicates that the absorption values are affected by observational bias, whereby observers have not yet targeted a sufficient sample of the hottest planets.« less

Statistical Analysis of Hubble/WFC3 Transit Spectroscopy of Extrasolar Planets

NASA Astrophysics Data System (ADS)

Fu, Guangwei; Deming, Drake; Knutson, Heather; Madhusudhan, Nikku; Mandell, Avi; Fraine, Jonathan

2018-01-01

Transmission spectroscopy provides a window to study exoplanetary atmospheres, but that window is fogged by clouds and hazes. Clouds and haze introduce a degeneracy between the strength of gaseous absorption features and planetary physical parameters such as abundances. One way to break that degeneracy is via statistical studies. We collect all published HST/WFC3 transit spectra for 1.1-1.65 micron water vapor absorption, and perform a statistical study on potential correlations between the water absorption feature and planetary parameters. We fit the observed spectra with a template calculated for each planet using the Exo-Transmit code. We express the magnitude of the water absorption in scale heights, thereby removing the known dependence on temperature, surface gravity, and mean molecular weight. We find that the absorption in scale heights has a positive baseline correlation with planetary equilibrium temperature; our hypothesis is that decreasing cloud condensation with increasing temperature is responsible for this baseline slope. However, the observed sample is also intrinsically degenerate in the sense that equilibrium temperature correlates with planetary mass. We compile the distribution of absorption in scale heights, and we find that this distribution is closer to log-normal than Gaussian. However, we also find that the distribution of equilibrium temperatures for the observed planets is similarly log-normal. This indicates that the absorption values are affected by observational bias, whereby observers have not yet targeted a sufficient sample of the hottest planets.

Statistical Analysis of Hubble/WFC3 Transit Spectroscopy of Extrasolar Planets

NASA Astrophysics Data System (ADS)

Fu, Guangwei; Deming, Drake; Knutson, Heather; Madhusudhan, Nikku; Mandell, Avi; Fraine, Jonathan

2017-10-01

Transmission spectroscopy provides a window to study exoplanetary atmospheres, but that window is fogged by clouds and hazes. Clouds and haze introduce a degeneracy between the strength of gaseous absorption features and planetary physical parameters such as abundances. One way to break that degeneracy is via statistical studies. We collect all published HST/WFC3 transit spectra for 1.1-1.65 μm water vapor absorption and perform a statistical study on potential correlations between the water absorption feature and planetary parameters. We fit the observed spectra with a template calculated for each planet using the Exo-transmit code. We express the magnitude of the water absorption in scale heights, thereby removing the known dependence on temperature, surface gravity, and mean molecular weight. We find that the absorption in scale heights has a positive baseline correlation with planetary equilibrium temperature; our hypothesis is that decreasing cloud condensation with increasing temperature is responsible for this baseline slope. However, the observed sample is also intrinsically degenerate in the sense that equilibrium temperature correlates with planetary mass. We compile the distribution of absorption in scale heights, and we find that this distribution is closer to log-normal than Gaussian. However, we also find that the distribution of equilibrium temperatures for the observed planets is similarly log-normal. This indicates that the absorption values are affected by observational bias, whereby observers have not yet targeted a sufficient sample of the hottest planets.

A Fast Smoothing Algorithm for Post-Processing of Surface Reflectance Spectra Retrieved from Airborne Imaging Spectrometer Data

PubMed Central

Gao, Bo-Cai; Liu, Ming

2013-01-01

Surface reflectance spectra retrieved from remotely sensed hyperspectral imaging data using radiative transfer models often contain residual atmospheric absorption and scattering effects. The reflectance spectra may also contain minor artifacts due to errors in radiometric and spectral calibrations. We have developed a fast smoothing technique for post-processing of retrieved surface reflectance spectra. In the present spectral smoothing technique, model-derived reflectance spectra are first fit using moving filters derived with a cubic spline smoothing algorithm. A common gain curve, which contains minor artifacts in the model-derived reflectance spectra, is then derived. This gain curve is finally applied to all of the reflectance spectra in a scene to obtain the spectrally smoothed surface reflectance spectra. Results from analysis of hyperspectral imaging data collected with the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data are given. Comparisons between the smoothed spectra and those derived with the empirical line method are also presented. PMID:24129022

Spectral line shapes of collision-induced light scattering (CILS) and collision-induced absorption (CIA) using isotropic intermolecular potential for H2-Ar

NASA Astrophysics Data System (ADS)

El-Kader, M. S. A.; Godet, J.-L.; El-Sadek, A. A.; Maroulis, G.

2017-10-01

Quantum mechanical line shapes of collision-induced light scattering at room temperature (295 K) and collision-induced absorption at T = 195 K are computed for gaseous mixtures of molecular hydrogen and argon using theoretical values for pair-polarisability trace and anisotropy and induced dipole moments as input. Comparison with other theoretical spectra of isotropic and anisotropic light scattering and measured spectra of absorption shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Ab initio models of the trace and anisotropy polarisability which reproduce the recent spectra of scattering are given. Empirical model of the dipole moment which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and/or experimental line shapes of both absorption and scattering is obtained when the potential model which is constructed from the transport and thermo-physical properties is used.

[The change in optical spectra from solid and liquid solution of copper phthalocyanines derivatives].

PubMed

Zheng, Xiao-pan; He, Zhi-qun; Zhang, Chun-xiu; Xu, Zheng; Wang, Yong-sheng

2006-06-01

In the present work, the change in electronic absorption spectra from three copper phthalocyanines (CuPc, tb-CuPc, oo-CuPc) in different environments was investigated. The mechanism of red shift Q-band absorption from the three species in an organic solvent before and after protonation was discussed. This was used to compare with those dispersed in solid films. The relation between the molecular interactions and the spectra change was studied. In a combination of POM, DSC and XRD techniques, the structure and morphology of the thin films were characterised. It was found that the molecules in the doped matrices of PC were associated or aggregated. This association and hence the corresponding change in absorption spectra cannot be altered by the modification of dopant concentration.

First Principles Optical Absorption Spectra of Organic Molecules Adsorbed on Titania Nanoparticles

NASA Astrophysics Data System (ADS)

Baishya, Kopinjol; Ogut, Serdar; Mete, Ersen; Gulseren, Oguz; Ellialtioglu, Sinasi

2012-02-01

We present results from first principles computations on passivated rutile TiO2 nanoparticles in both free-standing and dye-sensitized configurations to investigate the size dependence of their optical absorption spectra. The computations are performed using time-dependent density functional theory (TDDFT) as well as GW-Bethe-Salpeter-Equation (GWBSE) methods and compared with each other. We interpret the first principles spectra for free-standing TiO2 nanoparticles within the framework of the classical Mie-Gans theory using the bulk dielectric function of TiO2. We investigate the effects of the titania support on the absorption spectra of a particular set of perylene-diimide (PDI) derived dye molecules, namely brominated PDI (Br2C24H8N2O4) and its glycine and aspartine derivatives.

Vibronic spectra of Cu(2+) in ZnTe

NASA Technical Reports Server (NTRS)

Volz, M. P.; Su, C.-H.; Lehoczky, S. L.; Szofran, F. R.

1992-01-01

Infrared-absorption spectra of substitutional Cu(2+) ions in ZnTe have been measured at 4.6 K. Several distinct absorption peaks are observed between 800 and 2000/cm. Absorption peaks at 1002 and 1069/cm are identified as zero-phonon lines arising from 2T2-2E transitions. Between 1069 and 2000/cm, several sets of sharp absorption lines are seen to recur regularly at an interval of 210/cm, corresponding to the LO phonon energy. Within each set distinct vibronic sidebands that cannot be identified with critical-point energies of TA, LA, TO or LO phonon modes are observed. A dynamic Jahn-Teller effect, involving coupling between a single-phonon mode and the electronic states of the 2E level, is proposed to account for the observed spectra.

Substituent and solvent effects on the UV/Vis absorption spectra of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones

NASA Astrophysics Data System (ADS)

Ušćumlić, Gordana S.; Mijin, Dusanˇ Z. ˇ; Valentić, Nataša V.; Vajs, Vlatka V.; Sušić, Biljana M.

2004-10-01

Absorption spectra of ten 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones have been recorded in fifteen solvents in the range 200-600 nm. The substituents at the phenyl nucleus are as follows: OH, OCH 3, CH 3, C 2H 5, H, Cl, Br, I, COOH and NO 2. The effects of substituents on the absorption spectra of investigated compounds are interpreted by correlation of absorption frequencies with simple Hammett equation. The effects of solvent polarity and solvent/solute hydrogen bonding interactions are analyzed by means of linear solvation energy relationships concept proposed by Kamlet and Taft. The azo-hydrazone tuatomeric equilibration is found to depend upon substituents as well as on solvents.

Atomic kinetics of a neon photoionized plasma experiment at Z

NASA Astrophysics Data System (ADS)

Mayes, Daniel C.; Mancini, Roberto; Bailey, James E.; Loisel, Guillaume; Rochau, Gregory; ZAPP Collaboration

2018-06-01

We discuss an experimental effort to study the atomic kinetics in astrophysically relevant photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at a variable distance from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 30 Torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma at the peak of the x-ray drive from about 5 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of time-integrated and/or time-gated configurations is used to collect absorption spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal densities and charge state distributions, which can be compared with simulation results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas.

The classification of the patients with pulmonary diseases using breath air samples spectral analysis

NASA Astrophysics Data System (ADS)

Kistenev, Yury V.; Borisov, Alexey V.; Kuzmin, Dmitry A.; Bulanova, Anna A.

2016-08-01

Technique of exhaled breath sampling is discussed. The procedure of wavelength auto-calibration is proposed and tested. Comparison of the experimental data with the model absorption spectra of 5% CO2 is conducted. The classification results of three study groups obtained by using support vector machine and principal component analysis methods are presented.

Calculation of density functional theory (DFT) vibrational parameters of nucleotides for use in theoretical optical calculations: Herein applied to circular dichroism (CD) and absorption of polynucleotides

NASA Astrophysics Data System (ADS)

Ferber, Steven Dwight

2005-11-01

The Vibrational Circular Dichroism (VCD) of Nucleic Acids is a sensitive function of their conformation. DeVoe's classically derived polarizability theory allows the calculation of polymer absorption and circular dichroism spectra in any frequency range. Following the approach of Tinoco and Cech as modified by Moore and Self, calculations were done in the infrared (IR) region with theoretically derived monomer input parameters. Presented herein are calculated absorption and CD spectra for nucleic acid oligomers and polymers. These calculations improve upon earlier attempts, which utilized frequencies, intensities and normal modes from empirical analysis of the nitrogenous base of the monomers. These more complete input polarizability parameters include all contributions to specific vibrational normal modes for the entire nucleotide structure. They are derived from density functional theory (DFT) vibrational analysis on quasi-nucleotide monomers using the GAUSSIAN '98/'03 program. The normal modes are "integrated" for the first time into single virtual (DeVoe) oscillators by incorporating "fixed partial charges" in the manner of Schellman. The results include the complete set of monomer normal modes. All of these modes may be analyzed, in a manner similar to those demonstrated here (for the 1500-1800 cm-1 region). A model is utilized for the polymer/oligomer monomers which maintains the actual electrostatic charge on the adjacent protonated phosphoryl groups (hydrogen phosphate, a mono-anion). This deters the optimization from "collapsing" into a hydrogen-bonded "ball" and thereby maintains the extended (polymer-like) conformation. As well, the precise C2 "endo" conformation of the sugar ring is maintained in the DNA monomers. The analogous C3 "endo" conformation is also maintained for the RNA monomers, which are constrained by massive "anchors" at the phosphates. The complete IR absorbance spectra (0-4,000 cm-1) are calculated directly in Gaussian. Calculated VCD and Absorbance Spectra for the eight standard Ribonucleic and Deoxy-ribonucleic acid homo-polymers in the nitrogenous base absorbing region 1550-1750 cm-1 are presented. These spectra match measured spectra at least as well as spectra calculated from empirical parameters. These results demonstrate that the purely theoretical calculation, an example given herein, should serve to provide more transferable, universal parameters for the polarizability treatment of the optical properties of oligomers and polymers.

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.

Hyperspectral analysis of the ultramafic complex and adjacent lithologies at Mordor, NT, Australia

USGS Publications Warehouse

Rowan, L.C.; Simpson, C.J.; Mars, J.C.

2004-01-01

The Mordor Complex consists of a series of potassic ultramafic rocks which were intruded into Proterozoic felsic gneisses and amphibolite and are overlain by quartzite and unconsolidated deposits. In situ and laboratory 0.4 to 2.5 ??m reflectance spectra show Al-OH absorption features caused by absorption in muscovite, kaolinite, and illite/smectite in syenite, granitic gneiss, quartzite and unconsolidated sedimentary deposits, and Fe,Mg-OH features due to phlogopite, biotite, epidote, and hornblende in the mafic and ultramafic rocks. Ferrous-iron absorption positioned near 1.05 ??m is most intense in peridotite reflectance spectra. Ferric-iron absorption is intense in most of the felsic lithologies. HyMap data were recorded in 126 narrow bands from 0.43 to 2.5 ??m along a 7-km-wide swath with approximately 6-m spatial resolution. Correction of the data to spectral reflectance was accomplished by reference to in situ measurements of an extensive, alluvial plain. Spectral classes for matched filter processing were selected by using the pixel purity index procedure and analysis of in situ and laboratory spectra. Considering the spatial distribution of the resulting 14 classes, some classes were combined, which produced eight classes characterized by Al-OH absorption features, and three Fe,Mg-OH absorption-feature classes. Comparison of the distribution of these 11 spectral classes to a generalized lithologic map of the study area shows that the spectral distinction among the eight Al-OH classes is related to variations in primary lithology, weathering products, and vegetation density. Quartzite is represented in three classes, syenite corresponds to a single scattered class, quartz-muscovite-biotite schist defines a single very coherent class, and unconsolidated sediments are portrayed in four classes. The three mafic-ultramafic classes are distinguished on the basis of generally intense Fe,Mg-OH and ferrous-iron absorption features. A single class represents the main Mordor ultramafic mass. Epidote-bearing rocks define another class, which corresponds to biotite gneiss and, in the southern part of the area, to fracture zones. The third class, which exhibits Al-OH, as well as Fe,Mg-OH features, represents hornblende gneiss and other mafic gneisses. These results indicate the importance of analyzing the VNIR and SWIR spectral shape and albedo, as well as analyzing specific spectral features, for mapping lithologic units in this weathered terrain. ?? 2004 Elsevier Inc. All rights reserved.

Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.

2004-01-01

We study the linear intersubband absorption spectra of a 15 nm InAs quantum well using the intersubband semiconductor Bloch equations with a three-subband model and a constant dephasing rate. We demonstrate the evolution of intersubband absorption spectral line shape as a function of temperature and electron density. Through a detailed examination of various contributions, such as the phase space filling effects, the Coulomb many-body effects and the non-parabolicity effect, we illuminate the underlying physics that shapes the spectra. Keywords: Intersubband transition, linear absorption, semiconductor heterostructure, InAs quantum well

Femtosecond transient absorption, Raman, and electrochemistry studies of tetrasulfonated copper phthalocyanine in water solutions.

PubMed

Abramczyk, H; Brozek-Płuska, B; Kurczewski, K; Kurczewska, M; Szymczyk, I; Krzyczmonik, P; Błaszczyk, T; Scholl, H; Czajkowski, W

2006-07-20

Ultrafast time-resolved electronic spectra of the primary events induced in the copper tetrasulfonated phthalocyanine Cu(tsPc)4-) in aqueous solution has been measured by femtosecond pump-probe transient absorption spectroscopy. The primary events initiated by the absorption of a photon occurring within the femtosecond time scale are discussed on the basis of the electron transfer mechanism between the adjacent phthalocyanine rings proposed recently in our laboratory. The femtosecond transient absorption results are compared with the low temperature emission spectra obtained with Raman spectroscopy and the voltammetric curves.

The Magellan Evolution of Galaxies Spectroscopic and Ultraviolet Reference Atlas (MegaSaura). II. Stacked Spectra

NASA Astrophysics Data System (ADS)

Rigby, J. R.; Bayliss, M. B.; Chisholm, J.; Bordoloi, R.; Sharon, K.; Gladders, M. D.; Johnson, T.; Paterno-Mahler, R.; Wuyts, E.; Dahle, H.; Acharyya, A.

2018-01-01

We stack the rest-frame ultraviolet spectra of N = 14 highly magnified gravitationally lensed galaxies at redshifts 1.6< z< 3.6. The resulting new composite spans 900< {λ }{rest}< 3000 Å, with a peak signal-to-noise ratio (S/N) of 103 per spectral resolution element (∼100 km s‑1). It is the highest S/N, highest spectral resolution composite spectrum of z ∼ 2–3 galaxies yet published. The composite reveals numerous weak nebular emission lines and stellar photospheric absorption lines that can serve as new physical diagnostics, particularly at high redshift with the James Webb Space Telescope (JWST). We report equivalent widths to aid in proposing for and interpreting JWST spectra. We examine the velocity profiles of strong absorption features in the composite, and in a matched composite of z∼ 0 COS/HST galaxy spectra. We find remarkable similarity in the velocity profiles at z∼ 0 and z∼ 2, suggesting that similar physical processes control the outflows across cosmic time. While the maximum outflow velocity depends strongly on ionization potential, the absorption-weighted mean velocity does not. As such, the bulk of the high-ionization absorption traces the low-ionization gas, with an additional blueshifted absorption tail extending to at least ‑2000 km s‑1. We interpret this tail as arising from the stellar wind and photospheres of massive stars. Starburst99 models are able to replicate this high-velocity absorption tail. However, these theoretical models poorly reproduce several of the photospheric absorption features, indicating that improvements are needed to match observational constraints on the massive stellar content of star-forming galaxies at z∼ 2. We publicly release our composite spectra.

Optical and physical properties of stratospheric aerosols from balloon measurements in the visible and near-infrared domains. I. Analysis of aerosol extinction spectra from the AMON and SALOMON balloonborne spectrometers

NASA Astrophysics Data System (ADS)

Berthet, Gwenaël; Renard, Jean-Baptiste; Brogniez, Colette; Robert, Claude; Chartier, Michel; Pirre, Michel

2002-12-01

Aerosol extinction coefficients have been derived in the 375-700-nm spectral domain from measurements in the stratosphere since 1992, at night, at mid- and high latitudes from 15 to 40 km, by two balloonborne spectrometers, Absorption par les Minoritaires Ozone et NOx (AMON) and Spectroscopie d'Absorption Lunaire pour l'Observation des Minoritaires Ozone et NOx (SALOMON). Log-normal size distributions associated with the Mie-computed extinction spectra that best fit the measurements permit calculation of integrated properties of the distributions. Although measured extinction spectra that correspond to background aerosols can be reproduced by the Mie scattering model by use of monomodal log-normal size distributions, each flight reveals some large discrepancies between measurement and theory at several altitudes. The agreement between measured and Mie-calculated extinction spectra is significantly improved by use of bimodal log-normal distributions. Nevertheless, neither monomodal nor bimodal distributions permit correct reproduction of some of the measured extinction shapes, especially for the 26 February 1997 AMON flight, which exhibited spectral behavior attributed to particles from a polar stratospheric cloud event.

A Statistical Study of the Southern Fermi Bubble in UV Absorption Spectra

NASA Astrophysics Data System (ADS)

Karim, Md. Tanveer; Fox, Andrew; Jenkins, Edward; Bordoloi, Rongmon; Wakker, Bart; Savage, Blair D.; Lockman, Felix; Crawford, Steve; Bland-Hawthorn, Joss; Jorgenson, Regina A.

2018-01-01

The Fermi Bubbles are two giant lobes of plasma situated at the center of the Milky Way, extending 55° above and below the Galactic Midplane. Although the Bubbles have been widely studied in multiple wavelengths, few studies have been done in UV absorption. Here we present a statistical study of the Southern Fermi Bubble using 17 QSO sightlines — 6 inside the Bubble, 11 outside — using UV absorption spectra from the Hubble Space Telescope Cosmic Origins Spectrograph (HST/COS). We searched for high-velocity clouds (HVCs) in 11 metal lines from ions of Aluminium, Carbon and Silicon. We detected HVCs in 83% of the sightlines inside the Bubble and 64% outside the Bubble, showing an enhancement in the covering fraction of HVCs in the Southern Bubble region. We also observed a decrease in vLSR of the HVCs as a function of the galactic latitude, consistent with a scenario where the identified HVCs trace the Galactic nuclear outflow, as sightlines closer to the central engine are expected to show a higher velocity. Combined with previous studies, our analysis indicates that the Southern Fermi Bubble is a dynamic environment giving rise to complex absorption features.

Uranus' post-equinox north polar brightening characterized with 2013 and 2016 IRTF SpeX observation

NASA Astrophysics Data System (ADS)

Fry, Patrick M.; Sromovsky, Lawrence A.

2017-10-01

Since its 2007 equinox, the atmosphere of Uranus, as seen in the near infrared (~800-1600 nm) has exhibited dramatic changes. Its southern polar cap, prominent prior to equinox, has faded and a similar polar cap has begun developing in the north. Karkoschka and Tomasko (2009, Icarus 202:287) demonstrated that in 2002 the south polar region, brighter than lower latitude regions when viewed at wavelengths of intermediate methane absorption, was depleted in methane compared to darker regions. Tice et al. (2013, Icarus 223:684) and Sromovsky et al. (2014, Icarus 238:137) concluded that the northern polar regions were similarly depleted. The north polar region (45N-90N) has continued to brighten; modeling of 2015 HST STIS observations (Fry et al. 2016, AAS DPS #48 421.03) suggested that the latitudinal methane distribution has remained essentially unchanged since equinox, but brightening from 2012 to 2015 was due to changes in aerosol scattering. We acquired 0.8-2.5 μm SpeX spectra in 2013 (central meridian) and 2016 (pole-aligned spectra at 0, 0.4, 0.8, and 1.2 arcsec. distant from the CM) under similar seeing conditions (0.4-0.5 arcsec.). The SpeX wavelength range gives us an additional wavelength region where H2 absorption competes with or exceeds CH4 absorption, and a wider wavelength range to characterize aerosol particle properties, compared to STIS. The multiple spectra in 2016 allow us to compare specific latitudes to 2013 at the same view angles (and to use center-to-limb constraints in modeling 2016 spectra). We will present observations, reduction procedures, comparative (2013 vs 2016) modeling of latitudinal methane abundance and vertical aerosol profiles, and compare to 2012/2015 STIS analysis. Preliminary analysis shows that lower latitudes (~30N) have not changed since 2013, but higher latitudes (~70N) have undergone continued significant brightening at pseudo-continuum wavelengths dominated by both H2 (1080 nm, up ~50%) and CH4 (1290 nm, also up ~50%) absorption , indicating a change in scattering properties.This work is supported by NASA Solar System Observations grant NNA16AH99G.

DOAS-based total column ozone retrieval from Phaethon system

NASA Astrophysics Data System (ADS)

Gkertsi, F.; Bais, A. F.; Kouremeti, N.; Drosoglou, Th; Fountoulakis, I.; Fragkos, K.

2018-05-01

This study introduces the measurement of the total ozone column using Differential Optical Absorption Spectroscopy (DOAS) analysis of direct-sun spectra recorded by the Phaethon system. This methodology is based on the analysis of spectra relative to a reference spectrum that has been recorded by the same instrument. The slant column density of ozone associated with the reference spectrum is derived by Langley extrapolation. Total ozone data derived by Phaethon over two years in Thessaloniki are compared with those of a collocated, well-maintained and calibrated, Brewer spectrophotometer. When the retrieval of total ozone is based on the absorption cross sections of (Paur and Bass, 1984) at 228 K, Phaethon shows an average overestimation of 1.85 ± 1.86%. Taking into account the effect of the day-to-day variability of stratospheric temperature on total ozone derived by both systems, the bias is reduced to 0.94 ± 1.26%. The sensitivity of the total ozone retrieval to changes in temperature is larger for Phaethon than for Brewer.

Balloon-borne and aircraft infrared measurements of ethane (C2H6) in the upper troposphere and lower stratosphere

NASA Technical Reports Server (NTRS)

Goldman, A.; Murcray, F. J.; Murcray, D. G.; Rinsland, C. P.; Coffey, M. T.; Mankin, W. G.

1984-01-01

Quantitative infrared measurements of ethane (C2H6) in the upper troposphere and lower stratosphere are reported. The results have been obtained from the analysis of absorption features of the nu9 band at 12.2 microns, which have been identified in high-resolution balloon-borne and aircraft solar absorption spectra. The balloon-borne spectral data were recorded at sunset with the 0.02/cm resolution University of Denver interferometer system, from a float altitude of 33.5 km near Alamogordo, New Mexico, on March 23, 1981. The aircraft spectra were recorded at sunset in July 1978 with a 0.06/cm resolution interferometer aboard a jet aircraft at 12 km altitude, near 35 deg N, 96 deg W. The balloon analysis indicates the C2H6 mixing ratio decreased from 3.5 ppbv near 8.8 km to 0.91 ppbv near 12.1 km. The results are consistent with the column value obtained from the aircraft data.

Spectra of normal and nutrient-deficient maize leaves

NASA Technical Reports Server (NTRS)

Al-Abbas, A. H.; Barr, R.; Hall, J. D.; Crane, F. L.; Baumgardner, M. F.

1973-01-01

Reflectance, transmittance and absorptance spectra of normal and six types of nutrient-deficient (N, P, K, S, Mg, and Ca) maize (Zea mays L.) leaves were analyzed at 30 selected wavelengths from 500 to 2600 nm. The analysis of variance showed significant differences in reflectance, transmittance and absorptance in the visible wavelengths among leaf numbers 3, 4, and 5, among the seven treatments, and among the interactions of leaf number and treatments. In the infrared wavelengths only treatments produced significant differences. The chlorophyll content of leaves was reduced in all nutrient-deficient treatments. Percent moisture was increased in S-, Mg-, and N-deficiencies. Polynomial regression analysis of leaf thickness and leaf moisture content showed that these two variables were significantly and directly related. Leaves from the P- and Ca-deficient plants absorbed less energy in the near infrared than the normal plants; S-, Mg-, K-, and N-deficient leaves absorbed more than the normal. Both S- and N-deficient leaves had higher temperatues than normal maize leaves.

Unveiling the X-ray/UV properties of disk winds in active galactic nuclei using broad and mini-broad absorption line quasars

NASA Astrophysics Data System (ADS)

Giustini, M.

2016-05-01

We present the results of the uniform analysis of 46 XMM-Newton observations of six BAL and seven mini-BAL QSOs belonging to the Palomar-Green Quasar catalogue. Moderate-quality X-ray spectroscopy was performed with the EPIC-pn, and allowed to characterise the general source spectral shape to be complex, significantly deviating from a power law emission. A simple power law analysis in different energy bands strongly suggests absorption to be more significant than reflection in shaping the spectra. If allowing for the absorbing gas to be either partially covering the continuum emission source or to be ionised, large column densities of the order of 1022-1024 cm-2 are inferred. When the statistics was high enough, virtually every source was found to vary in spectral shape on various time scales, from years to hours. All in all these observational results are compatible with radiation driven accretion disk winds shaping the spectra of these intriguing cosmic sources.

Upper limits on the 21 cm power spectrum at z = 5.9 from quasar absorption line spectroscopy

NASA Astrophysics Data System (ADS)

Pober, Jonathan C.; Greig, Bradley; Mesinger, Andrei

2016-11-01

We present upper limits on the 21 cm power spectrum at z = 5.9 calculated from the model-independent limit on the neutral fraction of the intergalactic medium of x_{H I} < 0.06 + 0.05 (1σ ) derived from dark pixel statistics of quasar absorption spectra. Using 21CMMC, a Markov chain Monte Carlo Epoch of Reionization analysis code, we explore the probability distribution of 21 cm power spectra consistent with this constraint on the neutral fraction. We present 99 per cent confidence upper limits of Δ2(k) < 10-20 mK2 over a range of k from 0.5 to 2.0 h Mpc-1, with the exact limit dependent on the sampled k mode. This limit can be used as a null test for 21 cm experiments: a detection of power at z = 5.9 in excess of this value is highly suggestive of residual foreground contamination or other systematic errors affecting the analysis.

Cassini/VIMS observations of the moon

USGS Publications Warehouse

Belluci, G.; Brown, R.H.; Formisano, V.; Baines, K.H.; Bibring, J.-P.; Buratti, B.J.; Capaccioni, F.; Cerroni, P.; Clark, R.N.; Coradini, A.; Cruikshank, D.P.; Drossart, P.; Jaumann, R.; Langevin, Y.; Matson, D.L.; McCord, T.B.; Mennella, V.; Miller, E.; Nelson, R.M.; Nicholson, P.D.; Sicardy, B.; Sotin, Christophe

2002-01-01

In this paper, we present preliminary scientific results obtained from the analysis of VIMS (Visible and Infrared Mapping Spectrometer) lunar images and spectra. These data were obtained during the Cassini Earth flyby in August 1999. Spectral ratios have been produced in order to derive lunar mineralogical maps. Some spectra observed at the north-east lunar limb, show few unusual absorption features located at 0.357, 0.430 and 0.452 ??m, the origin of which is presently unknown. ?? 2002 COSPAR. Published by Elsevier Science Ltd. All rights reserved.

Analysis of Absorption Spectra of Polycyclic Aromatic Hydrocarbons in Gaseous- and Particle- Phase Emissions from Peat Fuel Combustion Under Controlled Conditions

NASA Astrophysics Data System (ADS)

Connolly, J. I.; Samburova, V.; Moosmüller, H.; Khlystov, A.

2015-12-01

Biomass and fossil fuel burning processes emit important organic pollutants called polycyclic aromatic hydrocarbons (PAHs) into the atmosphere. Smoldering combustion of peat is one of the largest contributors (up to 70%) of carbonaceous species and, therefore, it may be one of the main sources of these PAHs. PAHs can be detrimental to health, they are known to be potent mutagens and suspected carcinogens. They may also contribute to solar light absorption as the particles absorb in the blue and near ultraviolet (UV) region of the solar spectrum ("brown carbon" species). There is very little knowledge and large ambiguity regarding the contribution of PAHs to optical properties of organic carbon (OC) emitted from smoldering biomass combustion. This study focuses on quantifying and analyzing PAHs emitted from peat smoldering combustion to gain more knowledge on their optical properties. Five peat fuels collected in different regions of the world (Russia, USA) were burned under controlled conditions (e.g., relative humidity, combustion efficiency, fuel-moisture content) at the Desert Research Institute Biomass Burning facility (Reno, NV, USA). Combustion aerosols collected on TIGF filters followed by XAD resin cartridges were extracted and analyzed for gas-phase (semi-volatile) and particle-phase PAHs. Filter and XAD samples were extracted separately with dichloromethane followed by acetone using Accelerated Solvent Extractor (ACE 300, Dionex). To determine absorption properties, absorption spectra of extracts and standard PAHs were recorded between 190 and 900 nm with a UV/VIS spectrophotometer (PerkinElmer, Lambda 650). This poster will discuss the potential contribution of PAHs to brown carbon emitted from peat combustion and give a brief comparison with absorption spectra from biomass burning aerosols.

A New Analysis of the Spectra Obtained by the Venera Missions in the Venusian Atmosphere. I. The Analysis of the Data Received from the Venera-11 Probe at Altitudes Below 37 km in the 0.44 0.66 µm Wavelength Range

NASA Astrophysics Data System (ADS)

Maiorov, B. S.; Ignat'ev, N. I.; Moroz, V. I.; Zasova, L. V.; Moshkin, B. E.; Khatuntsev, I. V.; Ekonomov, A. P.

2005-07-01

The processes of the solar radiation extinction in deep layers of the Venus atmosphere in a wavelength range from 0.44 to 0.66 µm have been considered. The spectra of the solar radiation scattered in the atmosphere of Venus at various altitudes above the planetary surface measured by the Venera-11 entry probe in December 1978 are used as observational data. The problem of the data analysis is solved by selecting an atmospheric model; the discrete-ordinate method is applied in calculations. For the altitude interval from 2 10 km to 36 km, the altitude and spectral dependencies of the volume coefficient of true absorption have been obtained. At altitudes of 3 19 km, the spectral dependence is close to the wavelength dependence of the absorption cross section of S3 molecules, whence it follows that the mixing ratio of this sulfur allotrope increases with altitude from 0.03 to 0.1 ppbv.

Photoabsorption study of Bacillus megaterium, DNA and Related Biological Materials in the Phosphorus K-edge Region

NASA Technical Reports Server (NTRS)

Frigo, Sean P.; McNulty,Ian; Richmond, Robert C.; Ehret, Charles F.

2003-01-01

We have measured the x-ray transmission spectra of several biologically related samples in the phosphorus K-edge absorption region. These include red phosphorus, hydrated sodium phosphate (Na3PO4 12 H2O), deoxyribonucleic acid (DNA), adenosinetriphosphate (ATP), diolylphosphatidyl choline (DOPC), and Bacillus megaterium spores. Red phosphorus essentially displays an edge-jump. All other spectra are similar in form and energy position, where each is dominated by a narrower, more intense first peak and a broader but less intense second peak. The corresponding K-edge absorption thresholds are shifted towards higher energy relative to that for red phosphorus, as expected for increasing degrees of phosphorus oxidation. The B.meguterium spectrum has aspects common to both the phosphate and DNA spectra and is therefore interpreted as a composite of spectra arising from DNA/RNA and phosphates within the spore. The B. megaterium spore spectrum provides needed information for resonant radiation damage studies in the phosphorus K-edge absorption region by identifying candidate photoexcitations. In addition, the absorption spectra will be useful in macromolecular crystallography studies employing anomalous dispersion effects at the phosphorus K-edge.

Photoabsorption Study of Bacillus megaterium, DNA and Related Biological Materials in the Phosphorus K-edge Region

NASA Technical Reports Server (NTRS)

Frigo, Sean P.; McNulty, Ian; Richmond, Robert C.; Ehret, Charles F.

2002-01-01

We have measured the x-ray transmission spectra of several biologically related samples in the phosphorus K-edge absorption region. These include elemental red phosphorus, hydrated sodium phosphate (Na3PO4.12H2O), deoxyribonucleic acid (DNA), adenosinetriphosphate (ATP), diolylphosphatidyl choline (DOPC), and Bacillus megaterium spores. Elemental red phosphorus essentially displays an edge-jump. All other spectra are similar in form and energy position. Each spectrum for these substances is dominated by a narrower, more intense first peak and a broader but less intense second peak. The corresponding K-edge absorption thresholds are shifted towards higher energy relative to that for elemental red phosphorus, as expected for increasing degrees of phosphorus oxidation. The B. megaterium spectrum has aspects common to both the phosphate and DNA spectra and is therefore interpreted as a composite of spectra arising from DNA/RNA and phosphates within the spore. The B. megaterium spore spectrum provides needed information for resonant radiation damage studies in the phosphorus K-edge absorption region by identifying candidate photoexcitations. In addition,the absorption spectra will be useful in macromolecular crystallography studies employing anomalous dispersion effects at the phosphorus K-edge.

Measurements of high-pressure CO2 absorption near 2.0 μm and implications on tunable diode laser sensor design

NASA Astrophysics Data System (ADS)

Rieker, G. B.; Jeffries, J. B.; Hanson, R. K.

2009-01-01

A tunable diode laser (TDL) is used to measure the absorption spectra of the R46 through R54 transitions of the 20012 ←00001 band of CO2 near 2.0 μm (5000 cm-1) at room temperature and pressures to 10 atm (densities to 9.2 amagat). Spectra are recorded using direct absorption spectroscopy and wavelength modulation spectroscopy with second-harmonic detection (WMS-2f) in a mixture containing 11% CO2 in air. The direct absorption spectra are influenced by non-Lorentzian effects including finite-duration collisions which perturb far-wing absorption, and an empirical χ-function correction to the Voigt line shape is shown to greatly reduce error in the spectral model. WMS-2f spectra are shown to be at least a factor of four less-influenced by non-Lorentzian effects in this region, making this approach more resistant to errors in the far-wing line shape model and allowing a comparison between the spectral parameters of HITRAN and a new database which includes pressure-induced shift coefficients. The implications of these measurements on practical, high-pressure CO2 sensor design are discussed.

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).

Isothermal crystallization of poly(3-hydroxybutyrate) studied by terahertz two-dimensional correlation spectroscopy

NASA Astrophysics Data System (ADS)

Hoshina, Hiromichi; Ishii, Shinya; Morisawa, Yusuke; Sato, Harumi; Noda, Isao; Ozaki, Yukihiro; Otani, Chiko

2012-01-01

The isothermal crystallization of poly(3-hydroxybutylate) (PHB) was studied by monitoring the temporal evolution of terahertz absorption spectra in conjunction with spectral analysis using two-dimensional correlation spectroscopy. Correlation between the absorption peaks and the sequential order of the changes in spectral intensity extracted from synchronous and asynchronous plots indicated that crystallization of PHB at 90 °C is a two step process, in which C-H...O=C hydrogen bonds are initially formed before well-defined crystal structures are established.

Theoretical model for optical properties of porphyrin

NASA Astrophysics Data System (ADS)

Phan, Anh D.; Nga, Do T.; Phan, The-Long; Thanh, Le T. M.; Anh, Chu T.; Bernad, Sophie; Viet, N. A.

2014-12-01

We propose a simple model to interpret the optical absorption spectra of porphyrin in different solvents. Our model successfully explains the decrease in the intensity of optical absorption at maxima of increased wavelengths. We also prove the dependence of the intensity and peak positions in the absorption spectra on the environment. The nature of the Soret band is supposed to derive from π plasmon. Our theoretical calculations are consistent with previous experimental studies.

Atmospheric solar absorption measurements in the 9 to 11 mu m region using a diode laser heterodyne spectrometer

NASA Technical Reports Server (NTRS)

Harward, C. N.; Hoell, J. M., Jr.

1980-01-01

A tunable diode laser heterodyne radiometer was developed for ground-based measurements of atmospheric solar absorption spectra in the 8 to 12 microns spectral range. The performance and operating characteristics of this Tunable Infrared Heterodyne Radiometer (TIHR) are discussed along with atmospheric solar absorption spectra of HNO3, O3, CO2, and H2O in the 9 to 11 microns spectral region.

Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation.

PubMed

Ikeda, Atsushi; Hennig, Christoph; Rossberg, André; Tsushima, Satoru; Scheinost, Andreas C; Bernhard, Gert

2008-02-15

A multitechnique approach using extended X-ray absorption fine structure (EXAFS) spectroscopy based on iterative transformation factor analysis (ITFA), UV-visible absorption spectroscopy, and density functional theory (DFT) calculations has been performed in order to investigate the speciation of uranium(VI) nitrate species in acetonitrile and to identify the complex structure of individual species in the system. UV-visible spectral titration suggests that there are four different species in the system, that is, pure solvated species, mono-, di-, and trinitrate species. The pure EXAFS spectra of these individual species are extracted by ITFA from the measured spectral mixtures on the basis of the speciation distribution profile calculated from the UV-visible data. Data analysis of the extracted EXAFS spectra, with the help of DFT calculations, reveals the most probable complex structures of the individual species. The pure solvated species corresponds to a uranyl hydrate complex with an equatorial coordination number (CNeq) of 5, [UO2(H2O)5]2+. Nitrate ions tend to coordinate to the uranyl(VI) ion in a bidentate fashion rather than a unidentate one in acetonitrile for all the nitrate species. The mononitrate species forms the complex of [UO2(H2O)3NO3]+ with a CNeq value of 5, while the di- and trinitrate species have a CNeq value of 6, corresponding to [UO2(H2O)2(NO3)2]0 (D2h) and [UO2(NO3)3]- (D3h), respectively.

[The UV-Vis spectra and substituent effect of organoimido derivatives of polyoxometalates].

PubMed

Li, Qiang; Wei, Yong-ge; Wang, Yuan; Guo, Hong-you

2005-06-01

In the presence of a carbodiimine, i.e. DCC, a series of organoimido derivatives of polyoxometalates have been synthesized via the reaction of [alpha-Mo8O26]4- with aromatic amines and its hydrochloride salt. Elemental analysis, IR, 1H-NMR and UV-Vis spectra were used to characterize those hybrids, in particular their UV-Vis spectra have been studied. The results show that typical metal-ligand charge transfer (MLCT) transitions occur in the organic-inorganic hybrid molecules. There is a good linear relationship between the shift of UV-Vis absorptions (delta lamda max) and conjugation effect of the p-substituted group (sigmaR).

Density functional theory studies on molecular structure and vibrational spectra of NLO crystal L-phenylalanine phenylalanium nitrate for THz application

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Hubert Joe, I.; Rastogi, V. K.

2011-12-01

Molecular structure, FT-IR and Raman spectra of L-phenylalanine phenylalanium nitrate have been investigated using density functional theory calculation. The polarizability and hyperpolarizability value of the crystal is also calculated. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Simultaneous activation of ring C sbnd C stretching modes shows the non-centrosymmetric symmetry. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.05 to 1.3 THz. Theoretically predicted β value exhibits the high nonlinear optical activity.

Thermal infrared spectroscopy and modeling of experimentally shocked plagioclase feldspars

USGS Publications Warehouse

Johnson, J. R.; Horz, F.; Staid, M.I.

2003-01-01

Thermal infrared emission and reflectance spectra (250-1400 cm-1; ???7???40 ??m) of experimentally shocked albite- and anorthite-rich rocks (17-56 GPa) demonstrate that plagioclase feldspars exhibit characteristic degradations in spectral features with increasing pressure. New measurements of albite (Ab98) presented here display major spectral absorptions between 1000-1250 cm-1 (8-10 ??m) (due to Si-O antisymmetric stretch motions of the silica tetrahedra) and weaker absorptions between 350-700 cm-1 (14-29 ??m) (due to Si-O-Si octahedral bending vibrations). Many of these features persist to higher pressures compared to similar features in measurements of shocked anorthite, consistent with previous thermal infrared absorption studies of shocked feldspars. A transparency feature at 855 cm-1 (11.7 ??m) observed in powdered albite spectra also degrades with increasing pressure, similar to the 830 cm-1 (12.0 ??m) transparency feature in spectra of powders of shocked anorthite. Linear deconvolution models demonstrate that combinations of common mineral and glass spectra can replicate the spectra of shocked anorthite relatively well until shock pressures of 20-25 GPa, above which model errors increase substantially, coincident with the onset of diaplectic glass formation. Albite deconvolutions exhibit higher errors overall but do not change significantly with pressure, likely because certain clay minerals selected by the model exhibit absorption features similar to those in highly shocked albite. The implication for deconvolution of thermal infrared spectra of planetary surfaces (or laboratory spectra of samples) is that the use of highly shocked anorthite spectra in end-member libraries could be helpful in identifying highly shocked calcic plagioclase feldspars.

Titan solar occultation observations reveal transit spectra of a hazy world.

PubMed

Robinson, Tyler D; Maltagliati, Luca; Marley, Mark S; Fortney, Jonathan J

2014-06-24

High-altitude clouds and hazes are integral to understanding exoplanet observations, and are proposed to explain observed featureless transit spectra. However, it is difficult to make inferences from these data because of the need to disentangle effects of gas absorption from haze extinction. Here, we turn to the quintessential hazy world, Titan, to clarify how high-altitude hazes influence transit spectra. We use solar occultation observations of Titan's atmosphere from the Visual and Infrared Mapping Spectrometer aboard National Aeronautics and Space Administration's (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88-5 μm at a resolution of 12-18 nm, with uncertainties typically smaller than 1%. Our approach exploits symmetry between occultations and transits, producing transit radius spectra that inherently include the effects of haze multiple scattering, refraction, and gas absorption. We use a simple model of haze extinction to explore how Titan's haze affects its transit spectrum. Our spectra show strong methane-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1-10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA's James Webb Space Telescope.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μ m REGION: ROLE OF PERIPHERY

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

Maltseva, Elena; Petrignani, Annemieke; Buma, Wybren Jan

2016-11-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3 μ m absorption band. For this purpose, we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950–3150 cm{sup −1} range. The experimental spectra are compared with standard harmonic calculations and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3 μmore » m region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive data set of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3 μ m band, and on features such as the two-component emission character of this band and the 3 μ m emission plateau.« less

A Simple Demonstration of Absorption Spectra Using Tungsten Holiday Lights

ERIC Educational Resources Information Center

Birriel, Jennifer J.

2009-01-01

In a previous paper submitted to the Demonstrations section (Birriel 2008, "Astronomy Education Review," 7, 147), I discussed using commercially available incandescent light bulbs for the purpose of demonstrating absorption spectra in the classroom or laboratory. This demonstration solved a long-standing problem that many of astronomy instructors…

Iron oxide bands in the visible and near-infrared reflectance spectra of primitive asteroids

NASA Technical Reports Server (NTRS)

Jarvis, Kandy S.; Vilas, Faith; Gaffey, Michael J.

1993-01-01

High resolution reflectance spectra of primitive asteroids (C, P, and D class and associated subclasses) have commonly revealed an absorption feature centered at 0.7 microns attributed to an Fe(2+)-Fe(3+) charge transfer transition in iron oxides and/or oxidized iron in phyllosilicates. A smaller feature identified at 0.43 microns has been attributed to an Fe(3+) spin-forbidden transition in iron oxides. In the spectra of the two main-belt primitive asteroids 368 Haidea (D) and 877 Walkure (F), weak absorption features which were centered near the location of 0.60-0.65 microns and 0.80-0.90 microns prompted a search for features at these wavelengths and an attempt to identify their origin(s). The CCD reflectance spectra obtained between 1982-1992 were reviewed for similar absorption features located near these wavelengths. The spectra of asteroids in which these absorption features have been identified are shown. These spectra are plotted in order of increasing heliocentric distance. No division of the asteroids by class has been attempted here (although the absence of these features in the anhydrous S-class asteroids, many of which have presumably undergone full heating and differentiation should be noted). For this study, each spectrum was treated as a continuum with discrete absorption features superimposed on it. For each object, a linear least squares fit to the data points defined a simple linear continuum. The linear continuum was then divided into each spectrum, thus removing the sloped continuum and permitting the intercomparison of residual spectral features.

PIR-fiber spectroscopy with FTIR and TDL spectrometers in the middle infared range of spectra

NASA Astrophysics Data System (ADS)

Artjushenko, Vjacheslav G.; Afanasyeva, Natalia I.; Bruch, Reinhard F.; Daniellian, G.; Stepanov, Eugene V.

2000-07-01

Development of Polycrystalline Infrared (PIR-) fibers extruded from solid solutions of AgCl/AgBr has opened a new horizon of molecular spectroscopy applications in 4 - 18 micron range of spectra. PIR-fiber cables and probes could be coupled with a variety of Fourier Transform Infrared spectrometer and Tunable Diode Lasers (TDL), including pig tailing of Mercury Cadmium Tellurium (MCT) detectors. Using these techniques no sample preparation is necessary for PIR- fiber probes to measure reflection and absorption spectra, in situ, in vivo, in real time and even multiplexed. Such PIR-fiber probes have been used for evanescent absorption spectroscopy of malignant tissue and skin surface diagnostics in-vivo, glucose detection in blood as well as crude oil composition analysis, for organic pollution and nuclear waste monitoring. A review of various PIR-fiber applications in medicine, industry and environment control is presented. The synergy of PIR-fibers flexibility with a super high resolution of TDL spectrometers with (Delta) v equals 10-4 cm-1, provides the unique tool for gas analysis, specifically when PIR-fibers are coupled as pigtails with MCT-detectors, and Pb-salt lasers. Design of multichannel PIR-fiber tailed TDL spectrometer could be used as a portable device for multispectral gas analysis at 1 ppb level of detectivity for various applications in medicine and biotechnology.

Model-independent Exoplanet Transit Spectroscopy

NASA Astrophysics Data System (ADS)

Aronson, Erik; Piskunov, Nikolai

2018-05-01

We propose a new data analysis method for obtaining transmission spectra of exoplanet atmospheres and brightness variation across the stellar disk from transit observations. The new method is capable of recovering exoplanet atmosphere absorption spectra and stellar specific intensities without relying on theoretical models of stars and planets. We simultaneously fit both stellar specific intensity and planetary radius directly to transit light curves. This allows stellar models to be removed from the data analysis. Furthermore, we use a data quality weighted filtering technique to achieve an optimal trade-off between spectral resolution and reconstruction fidelity homogenizing the signal-to-noise ratio across the wavelength range. Such an approach is more efficient than conventional data binning onto a low-resolution wavelength grid. We demonstrate that our analysis is capable of reproducing results achieved by using an explicit quadratic limb-darkening equation and that the filtering technique helps eliminate spurious spectral features in regions with strong telluric absorption. The method is applied to the VLT FORS2 observations of the exoplanets GJ 1214 b and WASP-49 b, and our results are in agreement with previous studies. Comparisons between obtained stellar specific intensity and numerical models indicates that the method is capable of accurately reconstructing the specific intensity. The proposed method enables more robust characterization of exoplanetary atmospheres by separating derivation of planetary transmission and stellar specific intensity spectra (that is model-independent) from chemical and physical interpretation.

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.

PubMed

Law, Yu Kay; Hassanali, Ali A

2015-11-05

In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT). Molecular dynamics simulations of the hydrated DNA base are peformed using an empirical force field, Born-Oppenheimer ab initio molecular dynamics (AIMD), and finally path-integral AIMD to understand the role of the underlying electronic potential, solvation, and nuclear quantum vibrations on the absorption spectra. It is shown that the conformational distributions, including hydrogen bonding interactions, are perturbed by the inclusion of nuclear quantum effects, leading to significant changes in the total charge and dipole fluctuations of the DNA base. The calculated absorption spectra using the different sampling protocols shows that the inclusion of nuclear quantum effects causes a significant broadening and red shift of the spectra bringing it into closer agreement with experiments.

First light with Trident: multi-platform synthetic quasar spectra

NASA Astrophysics Data System (ADS)

Silvia, Devin W.; Hummels, Cameron B.; Smith, Britton

2017-01-01

Observational efforts to better understand the nature of the intergalactic and circumgalactic media have relied heavily on the information encoded in the absorption line systems of quasar spectra. Numerical simulations of large-scale structure and galaxy evolution are well-suited to explore the properties of those same media owing to the relative ease with which one can access physical quantities from complex, three-dimensional data. However, a difficulty arises when one tries to make direct “apple-to-apples” comparisons between observed spectra and simulated data. In an effort to provide a common language capable of linking theory and observation, we announce the release of Trident. Trident is a publicly available software tool that enables the creation of realistic synthetic absorption spectra from virtually all widely-used hydrodynamics simulation codes. Through user-controlled levels of spectral realism, direct comparisons between simulated and observed data become not only possible, but greatly simplified. We present the methods for extracting artificial quasar sightlines and generating spectra as well as early-stage applications of those spectra to intergalactic and circumgalactic absorption line studies.

Detection of absorption lines in the spectra of X-ray bursts from X1608-52

NASA Astrophysics Data System (ADS)

Nakamura, Norio; Inoue, Hajime; Tanaka, Yasuo

X-ray bursts from X 1608-52 were observed with the gas scintillation proportional counters on the Tenma satellite. Absorption features were detected in the spectra of three bursts among 17 bursts observed. These absorption features are consistent with a common absorption line at 4.1 keV. The energy and the properties of the absorption lines of the X 1608-52 bursts are very similar to those observed from the X 1636-53 bursts by Waki et al. (1984). Near equality of the absorption-line energies for X 1636-53 and X 1608-52 would imply that mass and radius of the neutron stars in these two systems are very similar to each other.

High resolution absolute absorption cross sections of the B ̃(1)A'-X ̃(1)A' transition of the CH2OO biradical.

PubMed

Foreman, Elizabeth S; Kapnas, Kara M; Jou, YiTien; Kalinowski, Jarosław; Feng, David; Gerber, R Benny; Murray, Craig

2015-12-28

Carbonyl oxides, or Criegee intermediates, are formed from the gas phase ozonolysis of alkenes and play a pivotal role in night-time and urban area atmospheric chemistry. Significant discrepancies exist among measurements of the strong B ̃(1)A'-X ̃(1)A' electronic transition of the simplest Criegee intermediate, CH2OO in the visible/near-UV. We report room temperature spectra of the B ̃(1)A'-X ̃(1)A' electronic absorption band of CH2OO acquired at higher resolution using both single-pass broadband absorption and cavity ring-down spectroscopy. The new absorption spectra confirm the vibrational structure on the red edge of the band that is absent from ionization depletion measurements. The absolute absorption cross sections over the 362-470 nm range are in good agreement with those reported by Ting et al. Broadband absorption spectra recorded over the temperature range of 276-357 K were identical within their mutual uncertainties, confirming that the vibrational structure is not due to hot bands.

Absorption spectra and light penetration depth of normal and pathologically altered human skin

NASA Astrophysics Data System (ADS)

Barun, V. V.; Ivanov, A. P.; Volotovskaya, A. V.; Ulashchik, V. S.

2007-05-01

A three-layered skin model (stratum corneum, epidermis, and dermis) and engineering formulas for radiative transfer theory are used to study absorption spectra and light penetration depths of normal and pathologically altered skin. The formulas include small-angle and asymptotic approximations and a layer-addition method. These characteristics are calculated for wavelengths used for low-intensity laser therapy. We examined several pathologies such as vitiligo, edema, erythematosus lupus, and subcutaneous wound, for which the bulk concentrations of melanin and blood vessels or tissue structure (for subcutaneous wound) change compared with normal skin. The penetration depth spectrum is very similar to the inverted blood absorption spectrum. In other words, the depth is minimal at blood absorption maxima. The calculated absorption spectra enable the power and irradiation wavelength providing the required light effect to be selected. Relationships between the penetration depth and the diffuse reflectance coefficient of skin (unambiguously expressed through the absorption coefficient) are analyzed at different wavelengths. This makes it possible to find relationships between the light fields inside and outside the tissue.

[Extracting THz absorption coefficient spectrum based on accurate determination of sample thickness].

PubMed

Li, Zhi; Zhang, Zhao-hui; Zhao, Xiao-yan; Su, Hai-xia; Yan, Fang

2012-04-01

Extracting absorption spectrum in THz band is one of the important aspects in THz applications. Sample's absorption coefficient has a complex nonlinear relationship with its thickness. However, as it is not convenient to measure the thickness directly, absorption spectrum is usually determined incorrectly. Based on the method proposed by Duvillaret which was used to precisely determine the thickness of LiNbO3, the approach to measuring the absorption coefficient spectra of glutamine and histidine in frequency range from 0.3 to 2.6 THz(1 THz = 10(12) Hz) was improved in this paper. In order to validate the correctness of this absorption spectrum, we designed a series of experiments to compare the linearity of absorption coefficient belonging to one kind amino acid in different concentrations. The results indicate that as agreed by Lambert-Beer's Law, absorption coefficient spectrum of amino acid from the improved algorithm performs better linearity with its concentration than that from the common algorithm, which can be the basis of quantitative analysis in further researches.

Collision-Induced Infrared Absorption by Hydrogen-Helium gas mixtures at Thousands of Kelvin

NASA Astrophysics Data System (ADS)

Abel, Martin; Frommhold, Lothar; Li, Xiaoping; Hunt, Katharine L. C.

2010-10-01

The interaction-induced absorption by collisional pairs of H2 molecules is an important opacity source in the atmospheres of the outer planets and cool stars ^[1]. The emission spectra of cool white dwarf stars differ significantly in the infrared from the expected blackbody spectra of their cores, which is largely due to absorption by collisional H2--H2, H2--He, and H2--H complexes in the stellar atmospheres. Using quantum-chemical methods we compute the atmospheric absorption from hundreds to thousands of kelvin ^[2]. Laboratory measurements of interaction-induced absorption spectra by H2 pairs exist only at room temperature and below. We show that our results reproduce these measurements closely ^[2], so that our computational data permit reliable modeling of stellar atmosphere opacities even for the higher temperatures ^[2]. [1] L. Frommhold, Collision-Induced Absorption in Gases, Cambridge University Press, Cambridge, New York, 1993 and 2006 [2] Xiaoping Li, Katharine L. C. Hunt, Fei Wang, Martin Abel, and Lothar Frommhold, ``Collision-Induced Infrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin'', International Journal of Spectroscopy, vol. 2010, Article ID 371201, 11 pages, 2010. doi: 10.1155/2010/371201

Studies of Time-Resolved Fluorescence Spectroscopy and Resolved Absorption Spectra of Nucleic Acid Components.

NASA Astrophysics Data System (ADS)

Fu, Yingxian

1993-01-01

There is considerable uncertainty about dynamic aspects of the photophysics of the adenylyl chromophore, stemming from the discordant values reported for the room temperature fluorescence lifetimes (tau_1 = 5 ps, tau_2 = 330 ps for 9MeAde; tau_1 = 290 ps, tau_2 = 4.17 ns for ATP). Spectra reported in conjunction with these lifetimes create difficulties in assignment of emission. To clarify this situation I have investigated the fluorescence decay times and time -resolved emission spectra of adenylyl compounds under a variety of conditions (concentration, pH, solvent) using sub-ns laser excitation at 265 nm together with gated fast sampling (100 ps) detection and signal averaging. Multi -component decays and spectra are observed in aqueous solution. Major slow components (tau = 4.4 +/- 0.2 ns) with emission maxima at 380 nm are found for all components at pH 1.1 and for ATP at pH 4.4. At pH 7 a fast component (<100 ps) predominates. There is no marked evidence for a concentration dependence, the oscillator strengths are 10^ {-3}-10^{-5} and transitions must be classified as weakly forbidden. Single component emission is observed in acetonitrile and ethanol. The UV absorption spectra of biomolecules d(CG) and polyd(GC)cdotpolyd(GC) exhibit the different hypochromic effects due to different interactions between guanosine(G) and cytidine(C) in stacked form. The present work has been carried out to explain this quantitatively. To approach this problem the absorption spectra of G and C have been resolved into gaussian components using the PeakFit program. The absorption spectra (220-310 nm) of d(CG) and polyd(GC)cdotpolyd(GC) have been fitted with gaussian components of G and C (in the order of increasing energy, G1 and G2, and C1, C2 and C3, respectively), and the contribution to both spectra from individual gaussians is estimated in terms of oscillator strengths. The fitting results suggest that the small hypochromism in absorption spectrum of d(CG) may be attributed to the interactions between G1 and C1; the large hypochromism in absorption spectrum of polyd(GC)cdotpolyd(GC) probably originates from the interactions between G1, C1, C2 and C3. The present work has also resolved a series of absorption spectra of cytidyl chromophore in different pH aqueous solution and various solvents. Time-resolved emission spectra of GMP, dCMP and m^5 -dCMP in different pH aqueous solutions have been determined. The results show that pH affects the lifetimes and spectral characteristics of GMP significantly, but does not affect dCMP and m^5-dCMP.

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.

Infrared fluorescence from PAHs in the laboratory

NASA Technical Reports Server (NTRS)

Cherchneff, Isabelle; Barker, John R.

1989-01-01

Several celestial objects, including UV rich regions of planetary and reflection nebulae, stars, H II regions, and extragalactic sources, are characterized by the unidentified infrared emission bands (UIR bands). A few years ago, it was proposed that polycyclic aromatic hydrocarbon species (PAHs) are responsible for most of the UIR bands. This hypothesis is based on a spectrum analysis of the observed features. Comparisons of observed IR spectra with lab absorption spectra of PAHs support the PAH hypothesis. An example spectrum is represented, where the Orion Bar 3.3 micron spectrum is compared with the absorption frequencies of the PAHs Chrysene, Pyrene, and Coronene. The laser excited 3.3 micron emission spectrum is presented from a gas phase PAH (azulen). The infrared fluorescence theory (IRF) is briefly explained, followed by a description of the experimental apparatus, a report of the results, and discussion.

Pyroxene Spectroscopy: Effects of Major Element Composition on Near, Mid and Far-Infrared Spectra

NASA Technical Reports Server (NTRS)

Klima, R. L.; Pieters, C. M.; Dyar, M. D.

2005-01-01

Pyroxene is one of the most common minerals in both evolved and undifferentiated solid bodies of the solar system. Various compositions of pyroxene have been directly studied in meteorites and lunar samples and remotely observed by telescopic and orbital measurements of the moon, Mars, Mercury, and several classes of asteroids. Laboratory studies of pyroxene spectra have shown that absorption features diagnostic of pyroxene in both the near and mid infrared are composition dependent. The challenge for remote analyses has been to reduce the level of ambiguity to allow a quantitative assessment of mineral chemistry. This study focuses on the analysis of a comprehensive set of synthetic Ca-Fe-Mg pyroxenes from the visible through far-IR (0.3-50 m) to address the fundamental constraints of crystal structure on absorption.

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

PubMed

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

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

Gotoh, Hideki, E-mail: gotoh.hideki@lab.ntt.co.jp; Sanada, Haruki; Yamaguchi, Hiroshi

2014-10-15

Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL) method in a coherently coupled exciton-biexciton system in a single quantum dot (QD). PL and photoluminescence excitation spectroscopy (PLE) are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicatemore » that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.« less

Photoluminescence and gain/absorption spectra of a driven-dissipative electron-hole-photon condensate

NASA Astrophysics Data System (ADS)

Hanai, Ryo; Littlewood, Peter B.; Ohashi, Yoji

2018-06-01

We investigate theoretically nonequilibrium effects on photoluminescence and gain/absorption spectra of a driven-dissipative exciton-polariton condensate, by employing the combined Hartree-Fock-Bogoliubov theory with the generalized random phase approximation extended to the Keldysh formalism. Our calculated photoluminescence spectra is in semiquantitative agreement with experiments, where features such as a blue shift of the emission from the condensate, the appearance of the dispersionless feature of a diffusive Goldstone mode, and the suppression of the dispersive profile of the mode are obtained. We show that the nonequilibrium nature of the exciton-polariton condensate strongly suppresses the visibility of the Bogoliubov dispersion in the negative energy branch (ghost branch) in photoluminescence spectra. We also show that the trace of this branch can be captured as a hole burning effect in gain/absorption spectra. Our results indicate that the nonequilibrium nature of the exciton-polariton condensate strongly reduces quantum depletion, while a scattering channel to the ghost branch is still present.

High-resolution reflectance spectra of Mars in the 2.3-μm region: evidence for the mineral scapolite

USGS Publications Warehouse

Clark, Roger N.; Swayze, Gregg A.; Singer, Robert B.; Pollack, James B.

1990-01-01

patially resolved reflectance spectra of Mars in the 2.2- to 2.4-μm spectral region were obtained in August 1988 using the NASA 3-m Infrared Telescope Facility. The spectra show weak absorption features due to Martian atmospheric carbon monoxide and a surface mineral. Both CO and the mineral absorptions are composed of overlapping narrow features, but in many locations, such as Hellas, Chryse, Eden, and Moab, the mineral absorptions are quite strong, at least 3 times stronger than at the most absorbing wavelengths of CO near 2.33 μm. Therefore CO complicates the analysis of the surface mineral but does not always overwhelm its signature. Model removal of the Martian atmospheric CO has been performed, and the remaining absorption bands are identified as scapolite. Relatively strong absorptions that match bands in the spectrum of scapolite and have little or no CO absorption interference are seen near 2.41, 2.39, and 2.29 μm. Absorption also occurs at the scapolite bands at 2.36 and 2.33 μm, but the analysis is complicated by uncertainty in the atmospheric CO removal at these wavelengths. Weaker scapolite bands are seen at 2.44 and 2.23 μm where there is virtually no atmospheric interference. The scapolite bands observed on Mars are due to HCO3− and HSO4− ions in the scapolite structure. The bicarbonate and bisulfate contents appear to vary with location: the scapolite in Hellas is more bisulfate-rich relative to that in the Chryse/Moab/Eden area. Other locations contain little (Arabia, Syrtis Major, Hellespontica, and Isidis) or no scapolite (e.g., Margaritifer, Ausonia, and Erythraeum). The calculated abundances are unconstrained because the amounts of HCO3− and HSO4− in the Martian scapolites as well as their grain sizes are not known. If the scapolites contain about 3 wt % of each, near the maximum possible, the scapolite abundances probably range from about 5 wt % scapolite at Eden and Hellas; 3–5% at Chryse, Moab, and Oxia Palus; 2–3% at Arabia, Syrtis Major, and Isidis; to less than 2% at Hellespontica, Syrtis Minor, and Margaritifer, assuming a relatively large grain size of 50–100 μm. If the characteristic grain sizes are smaller or the HCO3− and HSO4− contents are lower, the scapolite abundances required to match the observed band depths would be higher. The mineral bands are apparent in many of the Mars spectra measured, so it appears to be widely but not uniformly distributed. The newly observed fine structure also varies greatly in both depth and spectral detail with location on Mars. Thus there appears to be regional variations in composition. The mineral phases appear to reflect local or regional geology and are not primarily contained in the homogeneous, globally redistributed aeolian dust. Higher spectral resolution Martian spectra in the 2.3-μm region as well as at 3.9 μm are needed to confirm the scapolite identification and to constrain its abundance.

Absorption coefficients of solid NH3 from 50 to 7000 per cm

NASA Technical Reports Server (NTRS)

Sill, G.; Fink, U.; Ferraro, J. R.

1980-01-01

Thin-film spectra of solid NH3 at a resolution of 1 per cm were used to determine its absorption coefficient over the range 50-7000 per cm. The thin films were formed inside a liquid N2 cooled dewar using a variety of substrates and dewar windows. The spectra were recorded with two Fourier spectrometers, one covering the range from 1 to 4 microns and the other from 2.6 to 200 microns. The thickness of the films was measured with a laser interference technique. The absorption coefficients were determined by application of Lambert's law and by a fitting procedure to the observed spectra using thin-film theory. Good agreement was found with the absorption coefficients recently determined by other investigators over a more restricted wavelength range. A metastable phase was observed near a temperature of 90 K and its absorption coefficient is reported. No other major spectral changes with temperature were noted for the range 88-120 K.

Impact of pentacene film thickness on the photoresponse spectra: Determination of the photocarrier generation mechanism

NASA Astrophysics Data System (ADS)

Gorgolis, S.; Giannopoulou, A.; Anastassopoulos, D.; Kounavis, P.

2012-07-01

Photocurrent response, optical absorption, and x-ray diffraction (XRD) measurements in pentacene films grown on glass substrates are performed in order to obtain an insight into the mobile photocarriers generation mechanism. For film thickness of the order of 50 nm and lower, the photocurrent response spectra are found to follow the optical absorption spectra demonstrating the so-called symbatic response. Upon increasing the film thickness, the photoresponse demonstrates a transition to the so-called antibatic response, which is characterized by a maximum and minimum photocurrent for photon energies of minimum and maximum optical absorption, respectively. The experimental results are not in accordance with the model of important surface recombination rate. By taking into account the XRD patterns, the experimental photoresponse spectra can be reproduced by model simulations assuming efficient exciton dissociation at a narrow layer of the order of 20 nm near the pentacene-substrate interface. The simulated spectra are found sensitive to the film thickness, the absolute optical absorption coefficient, and the diffusion exciton length. By comparing the experimental with the simulated spectra, it is deduced that the excitons, which are created by optical excitation in the spectral region of 1.7-2.2 eV, diffuse with a diffusion length of the order of 10-80 nm to the pentacene-substrate interface where efficiently dissociate into mobile charge carriers.

Infrared absorption spectra of molecular crystals: Possible evidence for small-polaron formation?

NASA Astrophysics Data System (ADS)

Pržulj, Željko; Čevizović, Dalibor; Zeković, Slobodan; Ivić, Zoran

2008-09-01

The temperature dependence of the position of the so-called anomalous band peaked at 1650cm in the IR-absorption spectrum of crystalline acetanilide (ACN) is theoretically investigated within the small-polaron theory. Its pronounced shift towards the position of the normal band is predicted with the rise of temperature. Interpretation of the IR-absorption spectra in terms of small-polaron model has been critically assessed on the basis of these results.

Measurement of Absorption Coefficient of Paraformaldehyde and Metaldehyde with Terahertz Spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, J.; Xia, T.; Chen, Q.; Sun, Q.; Deng, Y.; Wang, C.

2018-03-01

The characteristic absorption spectra of paraformaldehyde and metaldehyde in the terahertz frequency region are obtained by terahertz time-domain spectroscopy (THz-TDS). In order to reduce the absorption of terahertz (THz) wave by water vapor in the air and the background noise, the measurement system was filled with dry air and the measurements were conducted at the temperature of 24°C. Meanwhile, the humidity was controlled within 10% RH. The THz frequency domain spectra of samples and their references from 0 to 2.5 THz were analyzed via Fourier transform. The refractive index and absorption coefficients of the two aldehydes were calculated by the model formulas. From 0.1 to 2.5 THz, there appear two weak absorption peaks at 1.20 and 1.66 THz in the absorption spectra of paraformaldehyde. Only one distinct absorption peak emerges at 1.83 THz for metaldehyde. There are significant differences between the terahertz absorption coefficients of paraformaldehyde and metaldehyde, which can be used as "fingerprints" to identify these substances. Furthermore, the relationship between the average absorption coefficients and mass concentrations was investigated and the average absorption coefficient-mass concentration diagrams of paraformaldehyde and metaldehyde were shown. For paraformaldehyde, there is a linear relationship between the average absorption coefficient and the natural logarithm of mass concentration. For metaldehyde, there exists a simpler linear relationship between the average absorption coefficient and the mass concentration. Because of the characteristics of THz absorption of paraformaldehyde and metaldehyde, the THz-TDS can be applied to the qualitative and quantitative detection of the two aldehydes to reduce the unpredictable hazards due to these substances.

A Search for Volatiles and Spectral Variation on the Surfaces of Trojan Asteroids

NASA Astrophysics Data System (ADS)

Emery, Joshua P.; Ness, R. G.; Lucas, M. P.

2013-10-01

Trojan asteroids comprise a substantial population of primitive bodies confined to Jupiter’s stable Lagrange regions. Because they likely became trapped in these orbits at the end of the initial phase of planetary formation and subsequent migration, the compositions of Trojans provide unique perspectives on chemical and dynamical processes that shaped the Solar System. Ices and organics are of particular interest for understanding Trojan histories. Published near-infrared (0.7 to 4.0 μm) spectra of Trojans show no absorption bands due to H2O or organics. However, if the Trojan asteroids formed at or beyond their present heliocentric distance of 5.2 AU and never spent significant amounts of time closer to the Sun, they should contain H2O ice. Low densities of two Trojan multiple asteroid systems (Patroclus and Hektor) are consistent with the presence of ice. Similarly, cosmochemical and surface irradiation arguments have been used to explain the red spectral slope of Trojans as due to the presence of complex organic molecules. We present near infrared spectra of four Trojan asteroids (3451 Mentor, 3317 Paris, 627 Hektor, and 911 Agamemnon). All objects were observed at the NASA InfraRed Telescope Facility using the SpeX medium resolution spectrograph. Spectra of Mentor and Paris cover the wavelength range 0.7 to 4.0 μm. These observations were designed primarily to look for H2O and organic absorptions in the 3 - 4 μm region. We see no evidence for any absorptions in the spectra of Mentor or Paris. Spectra of Hektor and Agamemnon cover the wavelength range 0.7 to 2.5 μm and span significant fractions of their respective rotation periods. No rotational variability is evident in the spectrum of Hektor. The spectra of Agamemnon may exhibit a very small amount of variability in spectral slope, but analysis is ongoing. We will discuss the implications of these results in terms of Trojan surface compositions.

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents

PubMed Central

Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng

2018-01-01

Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o-cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o-cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o-cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260–280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o-cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o-cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively. PMID:29657794

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

PubMed

Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

2018-03-01

Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

FSFE: Fake Spectra Flux Extractor

NASA Astrophysics Data System (ADS)

Bird, Simeon

2017-10-01

The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

The manifestation of optical centers in UV-Vis absorption and luminescence spectra of white blood human cells

NASA Astrophysics Data System (ADS)

Terent'yeva, Yu G.; Yashchuk, V. M.; Zaika, L. A.; Snitserova, O. M.; Losytsky, M. Yu

2016-12-01

A white blood human cells spectral investigation is presented. The aim of this series of experiments was to obtain and analyze the absorption and luminescence (fluorescence and phosphorescence) spectra at room temperature and at 78 K of newly isolated white blood human cells and their organelles. As a result the optical centers and possible biochemical components that form the studied spectra where identified. Also the differences between the spectra of abnormal cells (B-cell chronic lymphocytic leukemia BCLL) and normal ones were studied for the whole cells and individual organelles.

Study of the absorption spectra of Fricke Xylenol Orange gel dosimeters

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

Gambarini, Grazia; Artuso, Emanuele; Liosi, Giulia Maria

2015-07-01

A systematic study of the absorption spectra of Fricke Xylenol Orange gel dosimeters has been performed, in the wavelength range from 300 nm to 700 nm. The spectrum of Xylenol Orange (without ferrous sulphate solution) has been achieved, in order to subtract its contribution from the absorption spectra of the irradiated Fricke Xylenol Orange gel dosimeters. The absorbance due to ferric ions chelated by Xylenol Orange has been studied for various irradiation doses. Two absorbance peaks are visible, mainly at low doses: the first peak increases with the dose more slowly than the second one. This effect can explain themore » apparent threshold dose that was frequently evidenced. (authors)« less

Z-scan measurements using femtosecond continuum generation

NASA Astrophysics Data System (ADS)

de Boni, Leonardo; Andrade, Acácio A.; Misoguti, Lino; Mendonça, Cléber R.; Zilio, Sérgio Carlos

2004-08-01

We present a single beam Z-scan technique using an intense, broadband, white-light continuum (WLC) beam for the direct measurement of nonlinear absorption spectra. In order to demonstrate the validity of our technique, we compared the results of tetraaniline and Sudan 3 solutions obtained with WLC and conventional single wavelength light sources. Both approaches lead to the same nonlinear spectrum, indicating that the association of the Z-scan technique and the WLC source results in an useful method for the measurement of nonlinear spectra of both absorbing (saturable absorption or reverse saturable absorption) and transparent (two-photon absorption) samples.

Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

PubMed

Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

2017-08-01

Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.

Transmission near-infrared (NIR) and photon time-of-flight (PTOF) spectroscopy in a comparative analysis of pharmaceuticals.

PubMed

Kamran, Faisal; Abildgaard, Otto H A; Sparén, Anders; Svensson, Olof; Johansson, Jonas; Andersson-Engels, Stefan; Andersen, Peter E; Khoptyar, Dmitry

2015-03-01

We present a comprehensive study of the application of photon time-of-flight spectroscopy (PTOFS) in the wavelength range 1050-1350 nm as a spectroscopic technique for the evaluation of the chemical composition and structural properties of pharmaceutical tablets. PTOFS is compared to transmission near-infrared spectroscopy (NIRS). In contrast to transmission NIRS, PTOFS is capable of directly and independently determining the absorption and reduced scattering coefficients of the medium. Chemometric models were built on the evaluated absorption spectra for predicting tablet drug concentration. Results are compared to corresponding predictions built on transmission NIRS measurements. The predictive ability of PTOFS and transmission NIRS is comparable when models are based on uniformly distributed tablet sets. For non-uniform distribution of tablets based on particle sizes, the prediction ability of PTOFS is better than that of transmission NIRS. Analysis of reduced scattering spectra shows that PTOFS is able to characterize tablet microstructure and manufacturing process parameters. In contrast to the chemometric pseudo-variables provided by transmission NIRS, PTOFS provides physically meaningful quantities such as scattering strength and slope of particle size. The ability of PTOFS to quantify the reduced scattering spectra, together with its robustness in predicting drug content, makes it suitable for such evaluations in the pharmaceutical industry.

Stabilizing subnanometer Ag(0) nanoclusters by thiolate and diphosphine ligands and their crystal structures

NASA Astrophysics Data System (ADS)

Yang, Huayan; Wang, Yu; Zheng, Nanfeng

2013-03-01

The combined use of thiolate and diphosphine as surface ligands helps to stabilize subnanometer Ag(0) nanoclusters, resulting in the successful crystallization of two Ag(0)-containing nanoclusters (Ag16 and Ag32) for X-ray single crystal analysis. Both clusters have core-shell structures with Ag86+ and Ag2212+ as their cores, which are not simply either fragments of face-centered cubic metals or their five-fold twinned counterparts. The clusters display UV-Vis absorption spectra consisting of molecule-like optical transitions.The combined use of thiolate and diphosphine as surface ligands helps to stabilize subnanometer Ag(0) nanoclusters, resulting in the successful crystallization of two Ag(0)-containing nanoclusters (Ag16 and Ag32) for X-ray single crystal analysis. Both clusters have core-shell structures with Ag86+ and Ag2212+ as their cores, which are not simply either fragments of face-centered cubic metals or their five-fold twinned counterparts. The clusters display UV-Vis absorption spectra consisting of molecule-like optical transitions. Electronic supplementary information (ESI) available: Experimental details, more pictures of the structure and XPS spectra of the clusters. CCDC 916463 and 916464. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nr34328f

Multi-Photon Absorption Spectra: A Comparison Between Transmittance Change and Fluorescence Methods

DTIC Science & Technology

2015-05-21

AFRL-OSR-VA-TR-2015-0134 multi-photon absorption spectra Cleber Mendonca INSTITUTO DE FISICA DE SAO CARLOS Final Report 05/21/2015 DISTRIBUTION A...5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Instituto de Fisica de Sao Carlos - Universidade de Sao Paulo Av

Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

NASA Astrophysics Data System (ADS)

Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

2017-09-01

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (I) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (II) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (III) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (IV) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (VI) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane.

PubMed

Chandran, Satheesh; Varma, Ravi

2016-01-15

1, 4-Dioxane (DX) is a commonly found ether in industrially polluted atmosphere. The near infrared absorption spectra of this compound has been recorded in the region 5900-8230 cm(-1) with a resolution of 0.08 cm(-1) using a novel Fourier transform incoherent broadband cavity-enhanced absorption spectrometer (FT-IBBCEAS). All recorded spectra were found to contain regions that are only weakly perturbed. The possible combinations of fundamental modes and their overtone bands corresponding to selected regions in the measured spectra are tabulated. Two interesting spectral regions were identified as 5900-6400 cm(-1) and 8100-8230 cm(-1). No significant spectral interference due to presence of water vapor was observed suggesting the suitability of these spectral signatures for spectroscopic in situ detection of DX. The technique employed here is much more sensitive than standard Fourier transform spectrometer measurements on account of long effective path length achieved. Hence significant enhancement of weaker absorption lines above the noise level was observed as demonstrated by comparison with an available measurement from database. Copyright © 2015 Elsevier B.V. All rights reserved.

The far-ultraviolet spectra and geometric albedos of Jupiter and Saturn

NASA Technical Reports Server (NTRS)

Clarke, J. T.; Moos, H. W.; Feldman, P. D.

1982-01-01

Spectra and geometric albedoes in the range 1200 to 1940 A are compiled for Jupiter and Saturn on the basis of IUE observations. The spectra of both planets are dominated by H Lyman-alpha emission line at 1216 A, although absorption bands of C2H2 are apparent at longer wavelengths, particularly in the spectrum of Saturn, and the C I line at 1657 A is also observed. Geometric albedoes show emission features corresponding to the weak H2 Lyman and Werner bands around 1230-1280 A, auroral Lyman band emission, C I emission, and C2H2 absorption from 1600 to 1900 A. A model of atmospheric absorption in homogeneously mixed atmospheres of H2 and trace molecular absorbers is then presented and fit to the Jupiter albedo, resulting in a predicted atmosphere containing C2H2 and an unidentified molecular or particulate absorber. Finally, north-south maps of Jupiter continuum emission show limb darkening, and a comparison of equatorial and polar spectra indicates a polar increase in C2H2 absorption and weaker polar H2 emissions than previously reported.

M3 spectral analysis of lunar swirls and the link between optical maturation and surface hydroxyl formation at magnetic anomalies

USGS Publications Warehouse

Kramer, G.Y.; Besse, S.; Dhingra, D.; Nettles, J.; Klima, R.; Garrick-Bethell, I.; Clark, Roger N.; Combe, J.-P.; Head, J. W.; Taylor, L.A.; Pieters, C.M.; Boardman, J.; McCord, T.B.

2011-01-01

We examined the lunar swirls using data from the Moon Mineralogy Mapper (M3). The improved spectral and spatial resolution of M3 over previous spectral imaging data facilitates distinction of subtle spectral differences, and provides new information about the nature of these enigmatic features. We characterized spectral features of the swirls, interswirl regions (dark lanes), and surrounding terrain for each of three focus regions: Reiner Gamma, Gerasimovich, and Mare Ingenii. We used Principle Component Analysis to identify spectrally distinct surfaces at each focus region, and characterize the spectral features that distinguish them. We compared spectra from small, recent impact craters with the mature soils into which they penetrated to examine differences in maturation trends on- and off-swirl. Fresh, on-swirl crater spectra are higher albedo, exhibit a wider range in albedos and have well-preserved mafic absorption features compared with fresh off-swirl craters. Albedoand mafic absorptions are still evident in undisturbed, on-swirl surface soils, suggesting the maturation process is retarded. The spectral continuum is more concave compared with off-swirl spectra; a result of the limited spectral reddening being mostly constrained to wavelengths less than ∼1500 nm. Off-swirl spectra show very little reddening or change in continuum shape across the entire M3 spectral range. Off-swirl spectra are dark, have attenuated absorption features, and the narrow range in off-swirl albedos suggests off-swirl regions mature rapidly. Spectral parameter maps depicting the relative OH surface abundance for each of our three swirl focus regions were created using the depth of the hydroxyl absorption feature at 2.82 μm. For each of the studied regions, the 2.82 μm absorption feature is significantly weaker on-swirl than off-swirl, indicating the swirls are depleted in OH relative to their surroundings. The spectral characteristics of the swirls and adjacent terrains from all three focus regions support the hypothesis that the magnetic anomalies deflect solar wind ions away from the swirls and onto off-swirl surfaces. Nanophase iron (npFe0) is largely responsible for the spectral characteristics we attribute to space weathering and maturation, and is created by vaporization/deposition by micrometeorite impacts and sputtering/reduction by solar wind ions. On the swirls, the decreased proton flux slows the spectral effects of space weathering (relative to nonswirl regions) by limiting the npFe0 production mechanism almost exclusively to micrometeoroid impact vaporization/deposition. Immediately adjacent to the swirls, maturation is accelerated by the increased flux of protons deflected from the swirls.

Self- and Air-Broadened Line Shape Parameters of (12)CH(4) : 4500-4620 cm(-1)

NASA Astrophysics Data System (ADS)

Devi, V. Malathy; Benner, D. Chris; Sung, K.; Brown, L. R.; Crawford, T. J.; Smith, M. A. H.; Mantz, A. W.; Predoi-Cross, A.

2014-06-01

Accurate knowledge of spectral line shape parameters is important for infrared transmission and radiance calculations in the terrestrial atmosphere. We report the self and air-broadened Lorentz widths, shifts and line mixing coefficients along with their temperature dependencies for methane absorption lines in the 2.2 µm spectral region. For this, we obtained a series of high-resolution, high S/N spectra of 99.99% 12C-enriched samples of pure methane and its dilute mixtures in dry air at cold temperatures down to 150 K using the Bruker IFS 125HR Fourier transform spectrometer at JPL. The coolable absorption cell had an optical path of 20.38 cm and was specially built to reside inside the sample compartment of the Bruker FTS1. The 13 spectra used in the analysis consisted of seven pure 12CH4 spectra at pressures from 4.5 to 169 Torr and six air-broadened spectra with total sample pressures of 113-300 Torr and methane volume mixing ratios between 4 and 9.7%. These 13 spectra were fit simultaneously using the multispectrum least-squares fitting technique2. The results will be compared to existing values reported in the literature3. as part of the GNU EPrints system , and is freely redistributable under the GPL .

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

PubMed

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

2015-01-25

Ligupurpuroside A is one of the major glycoside in Ku-Din-Cha, a type of Chinese functional tea. In order to better understand its digestion and metabolism in humans, the interaction between Ligupurpuroside A and pepsin has been investigated by fluorescence spectra, UV-vis absorption spectra and synchronous fluorescence spectra along with molecular docking method. The fluorescence experiments indicate that Ligupurpuroside A can effectively quench the intrinsic fluorescence of pepsin through a combined quenching way at the low concentration of Ligupurpuroside A, and a static quenching procedure at the high concentration. The binding constant, binding sites of Ligupurpuroside A with pepsin have been calculated. The thermodynamic analysis suggests that non-covalent reactions, including electrostatic force, hydrophobic interaction and hydrogen bond are the main forces stabilizing the complex. According to the Förster's non-radiation energy transfer theory, the binding distance between pepsin and Ligupurpuroside A was calculated to be 3.15 nm, which implies that energy transfer occurs between pepsin and Ligupurpuroside A. Conformation change of pepsin was observed from UV-vis absorption spectra and synchronous fluorescence spectra under experimental conditions. In addition, all these experimental results have been validated by the protein-ligand docking studies which show that Ligupurpuroside A is located in the cleft between the domains of pepsin. Copyright © 2014 Elsevier B.V. All rights reserved.

Absorption and emission spectra of Li atoms trapped in rare gas matrices

NASA Astrophysics Data System (ADS)

Wright, J. J.; Balling, L. C.

1980-10-01

Pulsed-dye-laser excitation has been used to investigate the optical absorption and emission spectra of Li atoms trapped in Ar, Kr, and Xe matrices at 10 °K. Attempts to stabilize Li atoms in a Ne matrix at 2 °K were unsuccessful. Results for all three rare gases were qualitatively the same. White light absorption scans showed a single absorption with three peaks centered near the free-atom 2s→2p transition wavelength. The intensity of fluorescence produced by dye-laser excitation within this absorption band was measured as a function of emission wavelength. Excitation of the longest- and shortest-wavelength absorption peaks produced identical emission profiles, but no distinct fluorescence signal was detected when the laser was tuned to the central absorption peaks, indicating that the apparent absorption triplet is actually the superposition of a singlet and a doublet absorption originating from two different trapping sites. No additional absorption bands were detected.

Dust around Mira variables: An analysis of IRAS LRS spectra

NASA Technical Reports Server (NTRS)

Slijkhuis, S.

1989-01-01

The spatial extent and spectral appearance of the thin dust shell around Mira variables is determined largely by the dust absorptivity, Q(sub abs)(lambda), and the dust condensation temperature T(sub cond). Both Q(sub abs)(lambda) and T(sub cond) are extracted from IRAS low-resolution spectra (LRS) spectra. In order to do this, the assumption that the ratio of total power in the 10 micron feature to that in the 20 micron feature should be equal to that measured in other amorphous silicates (e.g., synthesized amorphous Mg2SiO4). It was found that T(sub cond) decreases with decreasing strength of the 10 micron feature, from T(sub cond) = 1000 K to 500 K (estimated error 20 percent). A value for the near-infrared dust absorptivity could not be determined. Although this parameter strongly affects the condensation radius, it hardly affects the shape of the LRS spectrum (as long as the optically thin approximation is valid), because it scales the spatial distribution of the dust. Information on the magnitude of the near-infrared dust absorptivity may be deduced from the unique carbon star BM Gem. This star has a LRS spectrum with silicate features indication an inner dust shell temperature of at least 1000 K. However, on the basis of observations in the 1920s-30s one may infer an inner dust shell radius of at least 6x10(exp 12)m. To have this high temperature at such a large distance, the near-infrared absorptivity of the dust must be high.

Gas-phase infrared spectroscopy for determination of double bond configuration of monounsaturated compounds.

PubMed

Attygalle, A B; Svatos, A; Wilcox, C; Voerman, S

1994-05-15

Gas-phase Fourier-transform infrared spectra allow unambiguous determination of the configuration of the double bonds of long-chain unsaturated compounds bearing RCH=CHR' type bonds. Although the infrared absorption at 970-967 cm-1 has been used previously for the identification of trans bonds, the absorption at 3028-3011 cm-1 is conventionally considered to be incapable of distinguishing cis and trans isomers. In this paper, we present a large number of gas-phase spectra of monounsaturated long-chain acetates which demonstrate that an absorption, highly characteristic for the cis configuration, occurs at 3013-3011 cm-1, while trans compounds fail to show any bands in this region. However, if a double bond is present at the C-2 or C-3 carbon atoms, this cis=CH stretch absorption shows a hypsochromic shift to 3029-3028 and 3018-3017 cm-1, respectively. Similarly, if a cis double bond is present at the penultimate carbon atom, this band appears at 3022-3021 cm-1. All the spectra of trans alkenyl acetates showed the expected C-H wag absorption at 968-964 cm-1. In addition, the spectra of (E)-2-alkenyl acetates show a unique three-peak "finger-print" pattern which allows the identification of the position and configuration of this bond. Furthermore, by synthesizing and obtaining spectra of appropriate deuteriated compounds, we have proved that the 3013-3011 cm-1 band is representative of the C-H stretching vibration of cis compounds of RCH=CHR' type.

Constraining physical parameters of ultra-fast outflows in PDS 456 with Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Hagino, K.; Odaka, H.; Done, C.; Gandhi, P.; Takahashi, T.

2014-07-01

Deep absorption lines with extremely high velocity of ˜0.3c observed in PDS 456 spectra strongly indicate the existence of ultra-fast outflows (UFOs). However, the launching and acceleration mechanisms of UFOs are still uncertain. One possible way to solve this is to constrain physical parameters as a function of distance from the source. In order to study the spatial dependence of parameters, it is essential to adopt 3-dimensional Monte Carlo simulations that treat radiation transfer in arbitrary geometry. We have developed a new simulation code of X-ray radiation reprocessed in AGN outflow. Our code implements radiative transfer in 3-dimensional biconical disk wind geometry, based on Monte Carlo simulation framework called MONACO (Watanabe et al. 2006, Odaka et al. 2011). Our simulations reproduce FeXXV and FeXXVI absorption features seen in the spectra. Also, broad Fe emission lines, which reflects the geometry and viewing angle, is successfully reproduced. By comparing the simulated spectra with Suzaku data, we obtained constraints on physical parameters. We discuss launching and acceleration mechanisms of UFOs in PDS 456 based on our analysis.

Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods.

PubMed

Praveen, Pogula Lakshmi; Ojha, Durga Prasad

2012-04-01

Structure of nematogenic p-n-Alkoxy cinnamic acids (nOCAC) with various alkyl chain carbon atoms (n = 2, 4, 6, 8) has been optimized using density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. Using the optimized geometry, electronic structure of the molecules has been evaluated using the semiempirical methods and DFT calculations. Molecular charge distribution and phase stability of these systems have been analyzed based on Mulliken and Löwdin population analysis. The electronic absorption spectra of nOCAC molecules have been simulated by employing DFT method, semiempirical CNDO/S and INDO/S parameterizations. Two types of calculations have been performed for model systems containing single and double molecules of nOCAC. UV-Visible spectra have been calculated for all single molecules. The UV stability of the molecules has been discussed in light of the electronic transition oscillator strength (f). The dimer complexes of higher homologues (n = 6, 8) have also been reported to enable the comparison between single and double molecules.

The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites.

PubMed

Khalilian, M Hossein; Mirzaei, Saber; Taherpour, Avat Arman

2016-11-01

The electronic features of anti-tumor agent, temozolomide, and its degradation products (MTIC and metabolite AIC) have been traced by means of UV absorption spectroscopy in vacuo and aqueous media. For comparison, electronic spectra of related structures and drugs (e.g., dacarbazine) were also investigated. These investigations were carried out using time-dependent density functional theory (TD-DFT) method while the conductor like screening model (COSMO) were applied for the inclusion of solvent effects in electronic spectra. From functional benchmarking, two methods; B3LYP and O3LYP were selected among several other methods with 6-311+G(2d,p) basis set aiming to get the best results in accord with the experimental values. An assessment of the obtained spectra has shown that O3LYP functional gives a mean absolute error (MAE) from experimental absorption peaks of 4.3 nm compared to the 7.2 nm MAE value at B3LYP level in aqueous media. Furthermore, since the structural and tautomeric conformers affect the electronic spectra, conformational preferences have been analyzed in temozolomide, dacarbazine, and their related structures. Temozolomide structure possesses two rotamers that differ in the orientation of carboxamide moiety with a small energy difference (energy difference of 1.39 kcal mol -1 in vacuo and 0.35 kcal mol -1 in aqueous media at B3LYP/6-311++G(2df,3pd). The more stable and meta-stable TMZ rotamer have shown their absorption maxima at 329-334 nm, respectively, at O3LYP level in aqueous media. Applying statistical calculation according to Boltzmann population formula at 25 °C and computed weighed mean estimates the λ max of temozolomide at 331 nm, which is in notable agreement with the experimental value (330 nm). Moreover, molecular orbital composition analysis has been conducted in order to interpret these findings. Graphical Abstract Temozolomide and dacarbazine.

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

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Resolving the Large Scale Spectral Variability of the Luminous Seyfert 1 Galaxy 1H 0419-577

NASA Technical Reports Server (NTRS)

Pounds, K. A.; Reeves, J. N.; Page, K. L.; OBrien, P. T.

2004-01-01

An XMM-Newton observation of the luminous Seyfert 1 galaxy 1H 0419-577 in September 2002, when the source was in an extreme low-flux state, found a very hard X-ray spectrum at 1-10 keV with a strong soft excess below approximately 1 keV. Comparison with an earlier XMM-Newton observation when 1H 0419-577 was X-ray bright indicated the dominant spectral variability was due to a steep power law or cool Comptonized thermal emission. Four further XMM-Newton observations, with 1H 0419-577 in intermediate flux states, now support that conclusion, while we also find the variable emission component in intermediate state difference spectra to be strongly modified by absorption in low ionisation matter. The variable soft excess is seen to be an artefact of absorption of the underlying continuum while the core soft emission is attributed to recombination in an extended region of more highly ionised gas. This new analysis underlines the importance of fully accounting for absorption in characterizing AGN X-ray spectra.

Characterization of Sb-doped Bi(2)UO(6) solid solutions by X-ray diffraction and X-ray absorption spectroscopy.

PubMed

Misra, N L; Yadav, A K; Dhara, Sangita; Mishra, S K; Phatak, Rohan; Poswal, A K; Jha, S N; Sinha, A K; Bhattacharyya, D

2013-01-01

The preparation and characterization of Sb-doped Bi(2)UO(6) solid solutions, in a limited composition range, is reported for the first time. The solid solutions were prepared by solid-state reactions of Bi(2)O(3), Sb(2)O(3) and U(3)O(8) in the required stoichiometry. The reaction products were characterized by X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) measurements at the Bi and U L(3) edges. The XRD patterns indicate the precipitation of additional phases in the samples when Sb doping exceeds 4 at%. The chemical shifts of the Bi absorption edges in the samples, determined from the XANES spectra, show a systematic variation only up to 4 at% of Sb doping and support the results of XRD measurements. These observations are further supported by the local structure parameters obtained by analysis of the EXAFS spectra. The local structure of U is found to remain unchanged upon Sb doping indicating that Sb(+3) ions replace Bi(+3) during the doping of Bi(2)UO(6) by Sb.

Understanding the features in the ultrafast transient absorption spectra of CdSe quantum dots

NASA Astrophysics Data System (ADS)

Zhang, Cheng; Do, Thanh Nhut; Ong, Xuanwei; Chan, Yinthai; Tan, Howe-Siang

2016-12-01

We describe a model to explain the features of the ultrafast transient absorption (TA) spectra of CdSe core type quantum dots (QDs). The measured TA spectrum consists of contributions by the ground state bleach (GSB), stimulated emission (SE) and excited state absorption (ESA) processes associated with the three lowest energy transition of the QDs. We model the shapes of the GSB, SE and ESA spectral components after fits to the linear absorption. The spectral positions of the ESA components take into account the biexcitonic binding energy. In order to obtain the correct weightage of the GSB, SE and ESA components to the TA spectrum, we enumerate the set of coherence transfer pathways associated with these processes. From our fits of the experimental TA spectra of 65 Å diameter QDs, biexcitonic binding energies for the three lowest energy transitions are obtained.

Titan solar occultation observations reveal transit spectra of a hazy world

PubMed Central

Robinson, Tyler D.; Maltagliati, Luca; Marley, Mark S.; Fortney, Jonathan J.

2014-01-01

High-altitude clouds and hazes are integral to understanding exoplanet observations, and are proposed to explain observed featureless transit spectra. However, it is difficult to make inferences from these data because of the need to disentangle effects of gas absorption from haze extinction. Here, we turn to the quintessential hazy world, Titan, to clarify how high-altitude hazes influence transit spectra. We use solar occultation observations of Titan’s atmosphere from the Visual and Infrared Mapping Spectrometer aboard National Aeronautics and Space Administration’s (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88–5 μm at a resolution of 12–18 nm, with uncertainties typically smaller than 1%. Our approach exploits symmetry between occultations and transits, producing transit radius spectra that inherently include the effects of haze multiple scattering, refraction, and gas absorption. We use a simple model of haze extinction to explore how Titan’s haze affects its transit spectrum. Our spectra show strong methane-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1–10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA’s James Webb Space Telescope. PMID:24876272

Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase

NASA Astrophysics Data System (ADS)

Yuan, Xiang-Ai; Wen, Jin; Zheng, Dong; Ma, Jing

2018-04-01

This Review highlights the structure/property relationship underlying the morphology modulation through various factors towards the exploration of light-absorbing materials for efficient utilisation of solar power. Theoretical study using a combination of molecular dynamics imulations and the time-dependent density functional theory demonstrated that the planarity plays an important role in tuning spectral properties of oligomer aggregates. The aggregation-induced blue-shift in absorption spectra of oligothiophenes and the red-shift for oligofluorenols were rationalised in a unified way from the reduced (and increased) content of planar conformations in molecular aggregates. The planarity versus non-planarity of oligomers can be modulated by introduction of alkyl side chain or steric bulky substituents. The substitution with various groups in the ortho-position of azobenzene leads to the distorted backbone, breaking symmetry, and hence the red-shift in spectra, expanding the application in biological systems with visible light absorption. The donor-acceptor substituent groups in conjugated oligomers can increase the degree of planarity, electron delocalisation and polarisation, and charge separation, giving rise to the red-shift in spectra and enhancement in polarisability and charge mobility for device applications. The solvent dependent and pH-sensitive properties and intramolecular hydrogen bonds also caused the shift of absorption spectra with the appearance of planar conformers.

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.

Flash photolysis and pulse radiolysis studies on collagen Type I in acetic acid solution.

PubMed

Sionkowska, Alina

2006-07-03

An investigation of the photochemical properties of collagen Type I in acetic acid solution was carried out using nanosecond laser irradiation. The transient spectra of collagen solution excited at 266 nm show two bands. One of them with maximum at 295 nm and the second one with maximum at 400 nm. The peak at 400 nm is assigned to tyrosyl radicals. The first peak of the transient absorption spectra at 295 nm is probably due to photoionisation producing collagen radical cation. The transient for collagen solution in acetic acid at 640 nm was not observed. It is evidence that there is no hydrated electron in the irradiated collagen solution. The reactions of hydrated electrons and (*)OH radicals with collagen have been studied by pulse radiolysis. In the absorption spectra of products resulting from the reaction of collagen with e(aq)(-) no characteristic maximum absorption in UV and visible light region has been observed. In the absorption spectra of products resulting from the reaction of the hydroxyl radicals with collagen two bands have been observed. The first one at 320 nm and the second one at 405 nm. Reaction of (*)OH radicals with tyrosine residues in collagen chains gives rise to Tyr phenoxyl radicals (absorption at 400 nm).

Measurements of near-IR water vapor absorption at high pressure and temperature

NASA Astrophysics Data System (ADS)

Rieker, G. B.; Liu, X.; Li, H.; Jeffries, J. B.; Hanson, R. K.

2007-03-01

Tunable diode lasers (TDLs) are used to measure high resolution (0.1 cm-1), near-infrared (NIR) water vapor absorption spectra at 700 K and pressures up to 30 atm within a high-pressure and -temperature optical cell in a high-uniformity tube furnace. Both direct absorption and wavelength modulation with second harmonic detection (WMS-2f) spectra are obtained for 6 cm-1 regions near 7204 cm-1 and 7435 cm-1. Direct absorption measurements at 700 K and 10 atm are compared with simulations using spectral parameters from HITRAN and a hybrid database combining HITRAN with measured spectral constants for transitions in the two target spectral regions. The hybrid database reduces RMS error between the simulation and the measurements by 45% for the 7204 cm-1 region and 28% for the 7435 cm-1 region. At pressures above 10 atm, the breakdown of the impact approximation inherent to the Lorentzian line shape model becomes apparent in the direct absorption spectra, and measured results are in agreement with model results and trends at elevated temperatures reported in the literature. The wavelength-modulation spectra are shown to be less affected by the breakdown of the impact approximation and measurements agree well with the hybrid database predictions to higher pressures (30 atm).

An experimental study of the electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles and their electrosynthesized polymers.

PubMed

Diaw, A K D; Gningue-Sall, D; Yassar, A; Brochon, J-C; Henry, E; Aaron, J-J

2015-01-25

Electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles (N-PhPys), including HOPhPy, MeOPhPy, ThPhPy, PhDPy, DPhDPy, PyPhThThPhPy, and their available, electrosynthesized polymers were investigated. Electronic absorption spectra, fluorescence excitation and emission spectra, fluorescence quantum yields (ΦF) and lifetimes (τF), and other photophysical parameters of these N-PhPy derivatives and their polymers were measured in DMF, DMSO diluted solutions and/or solid state at room temperature. The electronic absorption spectra of N-PhPy derivatives and their polymers included one to several bands, located in the 270-395 nm region, according to the p-phenyl substituent electron-donating effect and conjugated heteroaromatic system length. The fluorescence excitation spectra were characterized by one broad main peak, with, in most cases, one (or more) poorly resolved shoulder (s), appearing in the 270-405 nm region, and their emission spectra were generally constituted of several bands located in the 330-480 nm region. No significant shift of the absorption, fluorescence excitation and emission spectra wavelengths was found upon going from the monomers to the corresponding polymers. ΦF values were high, varying between 0.11 and 0.63, according to the nature of substituents(s) and to the conjugated system extension. Fluorescence decays were mono-exponential for the monomers and poly-exponential for PyPhThThPhPy and for polymers. τF values were relatively short (0.35-5.17 ns), and markedly decreased with the electron-donor character of the phenyl group p-substituent and the conjugated system extension. Copyright © 2014 Elsevier B.V. All rights reserved.

Measurements of spectral parameters of water-vapour transitions near 1388 and 1345 nm for accurate simulation of high-pressure absorption spectra

NASA Astrophysics Data System (ADS)

Liu, Xiang; Jeffries, Jay B.; Hanson, Ronald K.

2007-05-01

Quantitative near-infrared absorption spectroscopy of water-vapour overtone and combination bands at high pressures is complicated by pressure broadening and shifting of individual lines and the blending of neighbouring transitions. An experimental and computational methodology is developed to determine accurate high-pressure absorption spectra. This case study investigates two water-vapour transitions, one near 1388 nm (7203.9 cm-1) and the other near 1345 nm (7435.6 cm-1), for potential two-line absorption measurements of temperature in the range of 400-1050 K with a pressure varying from 5-25 atm. The required quantitative spectroscopy data (line strength, collisional broadening, and pressure-induced frequency shift) of the target transitions and their neighbours (a total of four H2O vapour transitions near 1388 nm and six transitions near 1345 nm) are measured in neat H2O vapour, H2O-air and H2O-CO2 mixtures as a function of temperature (296-1000 K) at low pressures (<800 Torr). Precise values of the line strength S(T), pressure-broadening coefficients γair(T) and \\gamma _{CO_2 } (T), and pressure-shift coefficients δair(T) and \\delta _{CO_2 } (T) for the ten transitions were inferred from the measured spectra and compared with data from HITRAN 2004. A hybrid spectroscopic database was constructed by modifying HITRAN 2004 to incorporate these values for simulation of water-vapour-absorption spectra at high pressures. Simulations using this hybrid database are in good agreement with high pressure experiments and demonstrate that data collected at modest pressures can be used to simulate high-pressure absorption spectra.

Assessing pearl quality using reflectance UV-Vis spectroscopy: does the same donor produce consistent pearl quality?

PubMed

Mamangkey, Noldy Gustaf F; Agatonovic, Snezana; Southgate, Paul C

2010-09-20

Two groups of commercial quality ("acceptable") pearls produced using two donors, and a group of "acceptable" pearls from other donors were analyzed using reflectance UV-Vis spectrophotometry. Three pearls with different colors produced by the same donor showed different absorption spectra. Cream and gold colored pearls showed a wide absorption from 320 to about 460 nm, while there was just slight reflectance around 400 nm by the white pearl with a pink overtone. Cream and gold pearls reached a reflectance peak at 560 to 590 nm, while the white pearl with pink overtone showed slightly wider absorption in this region. Both cream and gold pearls showed an absorption peak after the reflectance peak, at about 700 nm for the cream pearl and 750 nm for the gold pearl. Two other pearls produced by the same donor (white with cream overtone and cream with various overtones) showed similar spectra, which differed in their intensity. One of these pearls had very high lustre and its spectrum showed a much higher percentage reflectance than the second pearl with inferior lustre. This result may indicate that reflectance is a useful quantitative indicator of pearl lustre. The spectra of two white pearls resulting from different donors with the same color nacre (silver) showed a reflectance at 260 nm, followed by absorption at 280 nm and another reflectance peak at 340 nm. After this peak the spectra for these pearls remained flat until a slight absorption peak around 700 nm. Throughout the visible region, all white pearls used in this study showed similar reflectance spectra although there were differences in reflectance intensity. Unlike the spectral results from white pearls, the results from yellow and gold pearls varied according to color saturation of the pearl. The results of this study show that similarities between absorption and reflectance spectra of cultured pearls resulting from the same saibo donor are negligible and could not be detected with UV-Vis spectrophotometry. Nevertheless, this technique could have a role to play in developing less subjective methods of assessing pearl quality and in further studies of the relationships between pearl quality and that of the donor and recipient oysters.

Broadband and wide angle near-unity absorption in graphene-insulator-metal thin film stacks

NASA Astrophysics Data System (ADS)

Zhang, H. J.; Zheng, G. G.; Chen, Y. Y.; Xu, L. H.

2018-05-01

Broadband unity absorption in graphene-insulator-metal (GIM) structures is demonstrated in the visible (VIS) and near-infrared (NIR) spectra. The spectral characteristics possess broadband absorption peaks, by simply choosing a stack of GIM, while no nanofabrication steps and patterning are required, and thus can be easily fabricated to cover a large area. The electromagnetic (EM) waves can be entirely trapped and the absorption can be greatly enhanced are verified with the finite-difference time-domain (FDTD) and rigorous coupled wave analysis (RCWA) methods. The position and the number of the absorption peak can be totally controlled by adjusting the thickness of the insulator layer. The proposed absorber maintains high absorption (above 90%) for both transverse electric (TE) and transverse magnetic (TM) polarizations, and for angles of incidence up to 80°. This work opens up a promising approach to realize perfect absorption (PA) with ultra-thin film, which could implicate many potential applications in optical detection and optoelectronic devices.

AKARI observations of brown dwarfs. IV. Effect of elemental abundances on near-infrared spectra between 1.0 and 5.0 μm

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

Sorahana, S.; Yamamura, I.

2014-09-20

The detection of the CO{sub 2} absorption band at 4.2 μm in brown dwarf spectra by AKARI has made it possible to discuss CO{sub 2} molecular abundance in brown dwarf atmospheres. In our previous studies, we found an excess in the 4.2 μm CO{sub 2} absorption band of three brown dwarf spectra, and suggested that these deviations were caused by high C and O elemental abundances in their atmospheres. To validate this hypothesis, we have constructed a set of models of brown dwarf atmospheres with various elemental abundance patterns, and we investigate the variations of the molecular composition and themore » thermal structure, and how they affect the near-infrared spectra between 1.0 and 5.0 μm. The 4.2 μm CO{sub 2} absorption band in some late-L and T dwarfs taken by AKARI is stronger or weaker than predicted by corresponding models with solar abundance. By comparing the CO{sub 2} band in the model spectra to the observed near-infrared spectra, we confirm possible elemental abundance variations among brown dwarfs. We find that the band strength is especially sensitive to O abundance, but C is also needed to reproduce the entire near-infrared spectra. This result indicates that both the C and O abundances should increase and decrease simultaneously for brown dwarfs. We find that a weaker CO{sub 2} absorption band in a spectrum can also be explained by a model with lower 'C and O' abundances.« less

UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

NASA Astrophysics Data System (ADS)

Salma, Bejaoui; Salama, Farid

2018-06-01

Laboratory absorption spectra of Polycyclic Aromatic Hydrocarbons (PAHs) and PAH derivatives measured under astrophysical relevant conditions are crucial to test the PAHs-DIBs hypothesis as well as the PAH model for the IR emission bands. Our dedicated experimental setup on the COsmic SImulation Chamber (COSmIC) provides an excellent platform to study neutral and ionized PAHs under the low temperature and pressure conditions that are representative of interstellar environments [1]. In this work, we study the effect of the substitution of CH bond(s) by a nitrogen atom(s) on the electronic spectra of phenanthrene. The electronic transitions associated with the lower excited states of neutral phenanthrene (C14H10) and phenanthridine (C13H9N) are measured in gas phase in the 315-345 nm region. Molecules are seeded in a supersonic expansion of argon gas and the absorption spectra are measured using the Cavity Ring Down Spectroscopy (CRDS) technique. Additional measurements of the absorption spectra of phenanthrene, phenantridine and 1,10-phenanthroline (C12H8N2) isolated in 10 K argon matrices are also performed. The comparison between the CRDS spectra with the absorption of the matrix-isolated molecules highlight the matrix-induced perturbations in band position, profiles and broadening and illustrates the need of gas phase measurements for more accurate comparisons with astronomical spectra.[1] Salama, F., Galazutdinov, G., Krelowski, et al. ApJ 728, 154[FS1] (2011).[2] A. Tielens, ApJ 526 Pt 1265–273 (2008),Acknowledgements: This research is supported by the APRA Program of NASA SMD

Thermodynamics study of the dimerization equilibria of rhodamine B and 6G in different ionic strengths by photometric titration and chemometrics method

NASA Astrophysics Data System (ADS)

Ghasemi, Jahanbakhsh; Niazi, Ali; Kubista, Mikael

2005-11-01

The dimerization constants of rhodamine B and 6G have been determined by studying the dependence of their absorption spectra on the temperature in the range 20-80 °C at different total concentrations of rhodamine B (5.89 × 10 -6 to 2.36 × 10 -4 M) and rhodamine 6G (2.34 × 10 -5 to 5.89 × 10 -4 M) and in different concentrations of LiCl, NaCl and KCl salts as supporting electrolytes. The monomer-dimer equilibrium of rhodamine B and 6G have been determined by chemometrics refinement of the absorption spectra obtained by thermometric titrations performed at different ionic strengths. The quantitative analysis of the data of undefined mixtures, was carried out by simultaneous resolution of the overlapping spectral bands in the whole set of absorption spectra. The dimerization constants are varied by changing the ionic strength and the degree of dimerization are decreased by increasing of the ionic strength of the medium. The enthalpy and entropy of the dimerization reactions were determined from the dependence of the equilibrium constants on the temperature (van't Hoff equation). From the thermodynamic results the TΔ S°-Δ H° plot was sketched. It shows a fairly good positive correlation which indicates the enthalpy-entropy compensation in the dimerization reactions (compensation effect).

Thermodynamics study of the dimerization equilibria of rhodamine B and 6G in different ionic strengths by photometric titration and chemometrics method.

PubMed

Ghasemi, Jahanbakhsh; Niazi, Ali; Kubista, Mikael

2005-11-01

The dimerization constants of rhodamine B and 6G have been determined by studying the dependence of their absorption spectra on the temperature in the range 20-80 degrees C at different total concentrations of rhodamine B (5.89 x 10(-6) to 2.36 x 10(-4)M) and rhodamine 6G (2.34 x 10(-5) to 5.89 x 10(-4)M) and in different concentrations of LiCl, NaCl and KCl salts as supporting electrolytes. The monomer-dimer equilibrium of rhodamine B and 6G have been determined by chemometrics refinement of the absorption spectra obtained by thermometric titrations performed at different ionic strengths. The quantitative analysis of the data of undefined mixtures, was carried out by simultaneous resolution of the overlapping spectral bands in the whole set of absorption spectra. The dimerization constants are varied by changing the ionic strength and the degree of dimerization are decreased by increasing of the ionic strength of the medium. The enthalpy and entropy of the dimerization reactions were determined from the dependence of the equilibrium constants on the temperature (van't Hoff equation). From the thermodynamic results the TDeltaS degrees -DeltaH degrees plot was sketched. It shows a fairly good positive correlation which indicates the enthalpy-entropy compensation in the dimerization reactions (compensation effect).

Atomic kinetics of a neon photoionized plasma experiment at Z

NASA Astrophysics Data System (ADS)

Mayes, D. C.; Mancini, R. C.; Schoenfeld, R. P.; Bailey, J. E.; Loisel, G. P.; Rochau, G. A.; ZAPP Collaboration

2017-10-01

We discuss an experimental effort to study the atomic kinetics in neon photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at various distances from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 120 Torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma from about 5 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of collecting both time-integrated and time-gated data is used to collect absorption spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal-densities and charge state distributions, which can be compared with results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas. This work was sponsored in part by DOE Office of Science Grant DE-SC0014451, and the Z Facility Fundamental Science Program of SNL.

Comparison of visible and near-infrared reflectance spectra of CM2 carbonaceous chondrites and primitive asteroids

NASA Technical Reports Server (NTRS)

Vilas, F.; Hiroi, T.; Zolensky, M. E.

1993-01-01

Spectra of primitive asteroids (defined as C, P, and D classes and associated subclasses) were compared to the limited number of spectra of CM2 carbonaceous chondrites. An absorption feature located at 0.7 microns attributed to an Fe(+2) - Fe(+3) charge transfer absorption in iron oxides in phyllosilicates is apparent in some of the CM2 carbonaceous chondrite spectra and many of the asteroid spectra. Sawyer found a correlation between the area of the 0.7 micron feature and the mean semimajor axis of the asteroids. Spectra of a larger sample of carbonaceous chondrites, including 7 CM2 chondrites, covering a spectral interval of 0.30-2.5 microns were recently obtained using the Relab instrument at Brown University. These spectra were compared with spectrophotometric asteroid observations in a separate abstract. Those spectra of CM2 chondrites were isolated into the UV, visible and near-infrared spectral regions in order to compare them with high-quality narrowband reflectance spectra.

Spectral reflectance properties (0.4-2.5 μm) of secondary Fe-oxide, Fe-hydroxide, and Fe-sulphate-hydrate minerals associated with sulphide-bearing mine wastes

USGS Publications Warehouse

Crowley, J.K.; Williams, D.E.; Hammarstrom, J.M.; Piatak, N.; Chou, I.-Ming; Mars, J.C.

2003-01-01

Diffuse reflectance spectra of 15 mineral species commonly associated with sulphide-bearing mine wastes show diagnostic absorption bands related to electronic processes involving ferric and/or ferrous iron, and to vibrational processes involving water and hydroxyl. Many of these absorption bands are relatively broad and overlapping; however, spectral analysis methods, including continuum removal and derivative analysis, permit most of the minerals to be distinguished. Key spectral differences between the minerals are illustrated in a series of plots showing major absorption band centres and other spectral feature positions. Because secondary iron minerals are sensitive indicators of pH, Eh, relative humidity, and other environmental conditions, spectral mapping of mineral distributions promises to have important application to mine waste remediation studies.

Orbit-dependent spectral trends for the near-Earth asteroid population

NASA Astrophysics Data System (ADS)

Fevig, Ronald Adrey

Results of visible to near-infrared spectrophotometric observations of 55 near- Earth asteroids (NEAs) are reported. The observing techniques, instrumentation, and method of data analysis are described. A new asteroid classification method that directly compares these NEA spectra with spectral features of meteorites is presented. Two major siliceous groups (having discernible "1-mm" absorptions) result from this method, OC-likes which match the spectra of ordinary chondrites and S-types. The dataset shows a preponderance of spectra consistent with ordinary chondrites (23 NEAs), as well as S-types (19), 2 with spectra consistent with black ordinary chondrites, 2 R-types, and 9 that show no 1-mm absorption. The spectral characteristics of the siliceous S-type and OC-like asteroids blend together, providing evidence that S-type asteroids are simply ordinary chondrites whose surface has been modified by weathering. This helps resolve the long standing question of the lack of main belt asteroids having spectra matching ordinary chondrite meteorites. Main belt asteroids have on average much older surfaces while NEAs that exhibit OC-like spectra have younger surfaces. It was found that fresh objects having spectra consistent with ordinary chondrites (1) occupy mostly highly eccentric Apollo orbits which encounter a strong collisional environment in the asteroid main-belt, (2) may have been recently injected into high eccentricity orbits, or (3) have suffered tidal disruption. S-type NEAs reside primarily in orbits that do not cross the asteroid main-belt. This orbit dependent trend is verified by using the larger NEA dataset of Binzel et al. (2004a). Nine NEAs from this survey exhibiting no 1-mm absorption can be associated with extinct comets, iron meteorites or enstatite meteorites. It is shown that most of these NEAs must be extinct comets, implying a considerably larger fraction of comets among the NEA population than previously thought. A correlation of these objects with low inclination orbits is found. This study finds that the NEA population is divided roughly as follows: ~40 % fresh ordinary chondrites, ~35% S-types, ~20% extinct comet candidates, and ~5% in minor classes. This work may guide NEA mitigation planning should such an emergency arise.

X-Ray Absorption Near Edge Structure And Extended X-Ray Absorption Fine Structure Analysis of Standards And Biological Samples Containing Mixed Oxidation States of Chromium(III) And Chromium(VI)

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

Parsons, J.G.; Dokken, K.; Peralta-Videa, J.R.

For the first time a method has been developed for the extended X-ray absorption fine structure (EXAFS) data analyses of biological samples containing multiple oxidation states of chromium. In this study, the first shell coordination and interatomic distances based on the data analysis of known standards of potassium chromate (Cr(VI)) and chromium nitrate hexahydrate (Cr(III)) were investigated. The standards examined were mixtures of the following molar ratios of Cr(VI):Cr(III), 0:1, 0.25:0.75, 0.5:0.5, 0.75:0.25, and 1:0. It was determined from the calibration data that the fitting error associated with linear combination X-ray absorption near edge structure (LC-XANES) fittings was approximately {+-}10%more » of the total fitting. The peak height of the Cr(VI) pre-edge feature after normalization of the X-ray absorption (XAS) spectra was used to prepare a calibration curve. The EXAFS fittings of the standards were also investigated and fittings to lechuguilla biomass samples laden with different ratios of Cr(III) and Cr(VI) were performed as well. An excellent agreement between the XANES data and the data presented in the EXAFS spectra was observed. The EXFAS data also presented mean coordination numbers directly related to the ratios of the different chromium oxidation states in the sample. The chromium oxygen interactions had two different bond lengths at approximately 1.68 and 1.98 {angstrom} for the Cr(VI) and Cr(III) in the sample, respectively.« less

Classification and identification of Rhodobryum roseum Limpr. and its adulterants based on fourier-transform infrared spectroscopy (FTIR) and chemometrics.

PubMed

Cao, Zhen; Wang, Zhenjie; Shang, Zhonglin; Zhao, Jiancheng

2017-01-01

Fourier-transform infrared spectroscopy (FTIR) with the attenuated total reflectance technique was used to identify Rhodobryum roseum from its four adulterants. The FTIR spectra of six samples in the range from 4000 cm-1 to 600 cm-1 were obtained. The second-derivative transformation test was used to identify the small and nearby absorption peaks. A cluster analysis was performed to classify the spectra in a dendrogram based on the spectral similarity. Principal component analysis (PCA) was used to classify the species of six moss samples. A cluster analysis with PCA was used to identify different genera. However, some species of the same genus exhibited highly similar chemical components and FTIR spectra. Fourier self-deconvolution and discrete wavelet transform (DWT) were used to enhance the differences among the species with similar chemical components and FTIR spectra. Three scales were selected as the feature-extracting space in the DWT domain. The results show that FTIR spectroscopy with chemometrics is suitable for identifying Rhodobryum roseum and its adulterants.

The role of metals and dithiolate ligands on structural, electronic and optical properties of [M(bipyridine)(dithiolate)] complexes: A theoretical study

NASA Astrophysics Data System (ADS)

Samiee, Sepideh; Taghvaeian, Samira

2018-06-01

A series of [M(diimine)(dithiolate)] complexes of general formula [M(bpy)(dithiolate)] {bpy = 2,2‧-bipyridine;dithiolate = 1,2-benzenedithiolate (bdt2-), 3,4-toluenedithiolate (tdt2-) and 4-cyanobenzene-1,2-dithiolate (cbdt2-); M = Ni(II), Pd(II) and Pt(II)} have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The geometries, stabilities, electronic structures, optical absorption spectra in different phases as well as thermodynamic parameters are explored. The changes of metal ion center and dithiolate ligands on some molecular properties are also discussed. These calculated results are in good agreement with the experimental data. The bonding analyses show that the Msbnd S bond is covalent so that always polarized towards sulfur atom, whereas the Msbnd N bond exhibits a considerable amount of electrostatic interaction. Detailed NBO analysis indicates that these complexes can be easily oxidized than reduced, and acts as the reducing agent. The HOMO-LUMO energy gaps of all complexes under study are founded about 2 eV and the strong absorption from 400 to 700 nm which match with the solar spectra very well. Besides, the simulated absorption spectra are in accordance with the trends of energy gaps. Comparison of the absorption spectra in dichloromethane solution with those in gas phase show that the solvatochromic effect. The order of magnitude for light harvesting efficiencies (LHE) of all complexes is Pt > Pd > Ni and cbdt2- > bdt2- > tdt2-. Our results confirm the effect and role of metals and dithiolate ligands on enhancing the optical properties of these complexes. Thus, the result of this work can serve as a rational tool for the design and synthesis of diimine-dithiolate complexes and broadens the scope for further investigations into potential dyes for use in the field of dye-sensitized solar cells (DSSC).

The Swift Burst Alert Telescope Detected Seyfert 1 Galaxies: X-Ray Broadband Properties and Warm Absorbers

NASA Technical Reports Server (NTRS)

Winter, Lisa M.; Veilleux, Sylvain; McKernan, Barry; Kallman, T.

2012-01-01

We present results from an analysis of the broadband, 0.3-195 keV, X-ray spectra of 48 Seyfert 1-1.5 sources detected in the very hard X-rays with the Swift Burst Alert Telescope (BAT). This sample is selected in an all-sky survey conducted in the 14-195 keV band. Therefore, our sources are largely unbiased toward both obscuration and host galaxy properties. Our detailed and uniform model fits to Suzaku/BAT and XMM-Newton/BAT spectra include the neutral absorption, direct power-law, reflected emission, soft excess, warm absorption, and narrow Fe I K[alpha] emission properties for the entire sample. We significantly detect O VII and O VIII edges in 52% of our sample. The strength of these detections is strongly correlated with the neutral column density measured in the spectrum. Among the strongest detections, X-ray grating and UV observations, where available, indicate outflowing material. The ionized column densities of sources with O VII and O VIII detections are clustered in a narrow range with Nwarm [approx] 1021 cm-2, while sources without strong detections have column densities of ionized gas an order of magnitude lower. Therefore, we note that sources without strong detections likely have warm ionized outflows present but at low column densities that are not easily probed with current X-ray observations. Sources with strong complex absorption have a strong soft excess, which may or may not be due to difficulties in modeling the complex spectra of these sources. Still, the detection of a flat [Gamma] [approx] 1 and a strong soft excess may allow us to infer the presence of strong absorption in low signal-to-noise active galactic nucleus spectra. Additionally, we include a useful correction from the Swift BAT luminosity to bolometric luminosity, based on a comparison of our spectral fitting results with published spectral energy distribution fits from 33 of our sources.

Thin films with disordered nanohole patterns for solar radiation absorbers

NASA Astrophysics Data System (ADS)

Fang, Xing; Lou, Minhan; Bao, Hua; Zhao, C. Y.

2015-06-01

The radiation absorption in thin films with three disordered nanohole patterns, i.e., random position, non-uniform radius, and amorphous pattern, are numerically investigated by finite-difference time-domain (FDTD) simulations. Disorder can alter the absorption spectra and has an impact on the broadband absorption performance. Compared to random position and non-uniform radius nanoholes, amorphous pattern can induce a much better integrated absorption. The power density spectra indicate that amorphous pattern nanoholes reduce the symmetry and provide more resonance modes that are desired for the broadband absorption. The application condition for amorphous pattern nanoholes shows that they are much more appropriate in absorption enhancement for weak absorption materials. Amorphous silicon thin films with disordered nanohole patterns are applied in solar radiation absorbers. Four configurations of thin films with different nanohole patterns show that interference between layers in absorbers will change the absorption performance. Therefore, it is necessary to optimize the whole radiation absorbers although single thin film with amorphous pattern nanohole has reached optimal absorption.

Study of XAFS of some Fe compounds and determination of first shell radial distance

NASA Astrophysics Data System (ADS)

Parsai, Neetu; Mishra, Ashutosh

2017-05-01

X-ray absorption fine structure (XAFS) of some Fe compounds have been studied using the latest XAFS analysis software Demeter with Strawberry Perl. The processed XAFS data of the Fe compounds have been taken from available model compound library. The XAFS data have been processed to plot the µ(E) verses E spectra. These spectra have been converted into K-space, R-space and q-space. R-space spectra have been used to obtain first shell radial distance in Fe compounds. Structural parameters like first shell radial distance is useful in determination of bond length in Fe compounds. Hence the study play important role in biological applications.

Unveiling the Diffuse, Neutral Interstellar Medium: Absorption Spectroscopy of Galactic Hydrogen

NASA Astrophysics Data System (ADS)

Murray, Claire Elizabeth

The formation of stars and evolution of galaxies depends on the cycle of interstellar matter between supernova-expelled plasma and molecule-rich gas. At the center of this cycle is multiphase neutral hydrogen (HI), whose physical conditions provide key ingredients to theoretical models. However, constraints for HI properties require measurements of gas emission and absorption which have been severely limited by previous observational capabilities. In this thesis, I present the largest survey of Galactic HI absorption ever undertaken with the Karl G. Jansky Very Large Array (VLA). The survey, 21 cm Spectral Line Observations of Neutral Gas with the VLA (21-SPONGE), is a statistical study of HI in all phases using direct absorption measurements. Leveraging novel calibration techniques, I demonstrate the capability of the VLA to detect a significant sample of 21 cm absorption lines from warm, diffuse HI. To maximize observational sensitivity, I stack the 21-SPONGE spectra and detect a pervasive signature of the warm neutral medium in absorption. The inferred excitation (or spin) temperature is consistent with existing estimates, yet higher than predictions from theoretical models of collisional HI excitation. This suggests that radiative feedback via resonant scattering of Lyalpha photons, known as the Wouthuysen-Field effect, is influential with important implications for cosmological 21 cm observations. Next, I compare 21-SPONGE with synthetic HI spectra from 3D numerical simulations using a new, objective decomposition and radiative transfer tool. I quantify the recovery of HI structures and their properties by Gaussian-fitted 21 cm spectral lines for the first time. I find that 21 cm absorption line shapes are sensitive to simulated physics, and demonstrate that my analysis method is a powerful tool for diagnosing neutral ISM conditions. Finally, I compare properties inferred from synthetic spectra with "true" simulation results to construct a bias correction function for estimating HI properties. I apply this correction to the mass distribution of HI as a function of temperature from 21-SPONGE, and find a significant fraction of thermally unstable gas. This confirms that non-steady radiative and dynamical processes, such as turbulence and supernovae, have a strong influence on the thermodynamic state of the ISM.

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

Langridge, Justin M.; Shillings, Alexander J. L.; Jones, Roderic L.

A broadband absorption spectrometer has been developed for highly sensitive and target-selective in situ trace gas measurements. The instrument employs two distinct modes of operation: (i) broadband cavity enhanced absorption spectroscopy (BBCEAS) is used to quantify the concentration of gases in sample mixtures from their characteristic absorption features, and (ii) periodic measurements of the cavity mirrors' reflectivity are made using step-scan phase shift cavity ringdown spectroscopy (PSCRDS). The latter PSCRDS method provides a stand-alone alternative to the more usual method of determining mirror reflectivities by measuring BBCEAS absorption spectra for calibration samples of known composition. Moreover, the instrument's two modesmore » of operation use light from the same light emitting diode transmitted through the cavity in the same optical alignment, hence minimizing the potential for systematic errors between mirror reflectivity determinations and concentration measurements. The ability of the instrument to quantify absorber concentrations is tested in instrument intercomparison exercises for NO{sub 2} (versus a laser broadband cavity ringdown spectrometer) and for H{sub 2}O (versus a commercial hygrometer). A method is also proposed for calculating effective absorption cross sections for fitting the differential structure in BBCEAS spectra due to strong, narrow absorption lines that are under-resolved and hence exhibit non-Beer-Lambert law behavior at the resolution of the BBCEAS measurements. This approach is tested on BBCEAS spectra of water vapor's 4v+{delta} absorption bands around 650 nm. The most immediate analytical application of the present instrument is in quantifying the concentration of reactive trace gases in the ambient atmosphere. The instrument's detection limits for NO{sub 3} as a function of integration time are considered in detail using an Allan variance analysis. Experiments under laboratory conditions produce a 1{sigma} detection limit of 0.25 pptv for a 10 s acquisition time, which improves with further signal averaging to 0.09 pptv in 400 s. Finally, an example of the instrument's performance under field work conditions is presented, in this case of measurements of the sum of NO{sub 3}+N{sub 2}O{sub 5} concentrations in the marine boundary layer acquired during the Reactive Halogens in the Marine Boundary Layer field campaign.« less

Characterization of emission properties of Er3+ ions in TeO2-CdF2-WO3 glasses.

PubMed

Bilir, G; Mustafaoglu, N; Ozen, G; DiBartolo, B

2011-12-01

TeO(2)-CdF(2)-WO(3) glasses with various compositions and Er(3+) concentrations were prepared by conventional melting method. Their optical properties were studied by measuring the absorption, luminescence spectra and the decay patterns at room temperature. From the optical absorption spectra the Judd-Ofelt parameters (Ω(t)), transition probabilities, branching ratios of various transitions, and radiative lifetimes were calculated. The absorption and emission cross-section spectra of the (4)I(15/2) to (4)I(13/2) transition of erbium were determined. Emission quantum efficiencies and the average critical distance R(0) which provides a measure for the strength of cross relaxation were determined. Copyright © 2011 Elsevier B.V. All rights reserved.

Optimizing soft X-ray NEXAFS spectroscopy in the laboratory

NASA Astrophysics Data System (ADS)

Mantouvalou, I.; Jonas, A.; Witte, K.; Jung, R.; Stiel, H.; Kanngießer, B.

2017-05-01

Near edge X-ray absorption fine structure (NEXAFS) spectroscopy in the soft X-ray range is feasible in the laboratory using laser-produced plasma sources. We present a study using seven different target materials for optimized data analysis. The emission spectra of the materials with atomic numbers ranging from Z = 6 to Z = 79 show distinct differences, rendering the adapted selection of a suitable target material for specialized experiments feasible. For NEXAFS spectroscopy a 112.5 nm thick polyimide film is investigated as a reference exemplifying the superiority of quasi-continuum like emission spectra.

Identification of crystalline structures in jet-cooled acetylene large clusters studied by two-dimensional correlation infrared spectroscopy

NASA Astrophysics Data System (ADS)

Matsumoto, Yoshiteru; Yoshiura, Ryuto; Honma, Kenji

2017-07-01

We investigated the crystalline structures of jet-cooled acetylene (C2H2) large clusters by laser spectroscopy and chemometrics. The CH stretching vibrations of the C2H2 large clusters were observed by infrared (IR) cavity ringdown spectroscopy. The IR spectra of C2H2 clusters were measured under the conditions of various concentrations of C2H2/He mixture gas for supersonic jets. Upon increasing the gas concentration from 1% to 10%, we observed a rapid intensity enhancement for a band in the IR spectra. The strong dependence of the intensity on the gas concentration indicates that the band was assigned to CH stretching vibrations of the large clusters. An analysis of the IR spectra by two-dimensional correlation spectroscopy revealed that the IR absorption due to the C2H2 large cluster is decomposed into two CH stretching vibrations. The vibrational frequencies of the two bands are almost equivalent to the IR absorption of the pure- and poly-crystalline orthorhombic structures in the aerosol particles. The characteristic temperature behavior of the IR spectra implies the existence of the other large cluster, which is discussed in terms of the phase transition of a bulk crystal.

Spectral Classification of Heavily Reddened Stars by CO Absorption Strength

NASA Astrophysics Data System (ADS)

Garling, Christopher; Bary, Jeffrey S.; Huard, Tracy L.

2017-01-01

The nature of dust grains in dense molecular clouds can be explored by obtaining spectra of giant stars located behind the clouds and examining the wavelength-dependent attentuation of their light. This approach requires the intrinsic spectra of the background stars to be known, which can be achieved by determining their spectral types. In the K-band spectra of cool giant stars, several temperature-sensitive CO absorption bands serve as good spectral type indicators. Taking advantage of the SpeX Infrared Telescope Facility Spectral Library, near-infrared spectra collected with TripleSpec and the 3.5-meter ARC Telescope at Apache Point Observatory, and a previously constructed CO spectral index, we make precise spectral determinations of 20 giant stars located behind two dense cloud cores: CB188 and L429C. With spectral types in hand, we then utilize Markov Chain Monte Carlo techniques to constrain extinctions along these lines of sight. The spectral typing method will be described and assessed as well as its success at finding a couple of incorrectly spectral typed stars in the SpeX Library. Funding for this program was provided by a NSF REU grant to the Keck Northeast Astronomy Consortium and a grant from the NASA Astrophysics Data Analysis Program.

Light absorption coefficients by phytoplankton pigments, suspended particles and colored dissolved organic matter in the Crimea coastal water (the Black sea) in June 2016

NASA Astrophysics Data System (ADS)

Moiseeva, N.; Churilova, T.; Efimova, T.; Krivenko, O.; Latushkin, A.

2017-11-01

Variability of the bio-optical properties of the Crimean coastal waters in June 2016 has been analyzed. The type of vertical distribution chlorophyll a concentration and phytoplankton light absorption coefficients and spectra shape differed between shallow and deeper water. In the deeper water seasonal stratification divided euphotic zone into layers with different environmental conditions. In the deeper part of the euphotic zone (below the thermocline) phytoplankton absorption spectra had local maximum at 550 nm, which was likely to be associated with high abundance of cyanobacteria (Synechococcus sps.) in the phytoplankton community. The concentration of chlorophyll a specific light absorption coefficient of phytoplankton decreased with depth (especially pronounced in the blue domain of the spectrum). In the shallow water the vertical distributions of all absorption properties were relatively homogeneous due to vertical water mixing. In the shallow water non-algal particles light absorption coefficient and its contribution to total particulate absorption were higher than those in the deeper water. The non-algal particles (NAP) and colored dissolved organic matter (CDOM) light absorption spectra were well described by an exponential function with a slope averaging 0.010 nm-1 (SD = 0.001 nm-1) and 0.022 nm-1 (SD = 0.0060 nm-1), correspondingly. The CDOM absorption at 440 nm and slope coefficient varied significantly across the investigated area, which was possibly associated with the terrestrial influences. The assessment of the contribution of phytoplankton, NAP and CDOM to total light absorption showed that CDOM dominated in the absorption at 440 nm.

System Concept for Remote Measurement of Asteroid Molecular Composition

NASA Astrophysics Data System (ADS)

Hughes, G. B.; Lubin, P. M.; Zhang, Q.; Brashears, T.; Cohen, A. N.; Madajian, J.

2016-12-01

We propose a method for probing the molecular composition of cold solar system targets (asteroids, comets, planets, moons) from a distant vantage, such as from a spacecraft orbiting the object. A directed energy beam is focused on the target. With sufficient flux, the spot temperature rises rapidly, and evaporation of surface materials occurs. The melted spot creates a high-temperature blackbody source, and ejected material creates a plume of surface materials in front of the spot. Molecular and atomic absorption of the blackbody radiation occurs within the ejected plume. Bulk composition of the surface material is investigated by using a spectrometer to view the heated spot through the ejected material. Our proposed method differs from technologies such as Laser-Induced Breakdown Spectroscopy (LIBS), which atomizes and ionizes materials in the target; scattered ions emit characteristic radiation, and the LIBS detector performs atomic composition analysis by observing emission spectra. Standoff distance for LIBS is limited by the strength of characteristic emission, and distances greater than 10 m are problematic. Our proposed method detects atomic and molecular absorption spectra in the plume; standoff distance is limited by the size of heated spot, and the plume opacity; distances on the order of tens of kilometers are immediately feasible. Simulations have been developed for laser heating of a rocky target, with concomitant evaporation. Evaporation rates lead to determination of plume density and opacity. Absorption profiles for selected materials are estimated from plume properties. Initial simulations of absorption profiles with laser heating show great promise for molecular composition analysis from tens of kilometers distance. This paper explores the feasibility a hypothetical mission that seeks to perform surface molecular composition analysis of a near-earth asteroid while the craft orbits the asteroid. Such a system has compelling potential benefit for solar system exploration.

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, 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.

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.

Multivariate Analysis of Solar Spectral Irradiance Measurements

NASA Technical Reports Server (NTRS)

Pilewskie, P.; Rabbette, M.

2001-01-01

Principal component analysis is used to characterize approximately 7000 downwelling solar irradiance spectra retrieved at the Southern Great Plains site during an Atmospheric Radiation Measurement (ARM) shortwave intensive operating period. This analysis technique has proven to be very effective in reducing a large set of variables into a much smaller set of independent variables while retaining the information content. It is used to determine the minimum number of parameters necessary to characterize atmospheric spectral irradiance or the dimensionality of atmospheric variability. It was found that well over 99% of the spectral information was contained in the first six mutually orthogonal linear combinations of the observed variables (flux at various wavelengths). Rotation of the principal components was effective in separating various components by their independent physical influences. The majority of the variability in the downwelling solar irradiance (380-1000 nm) was explained by the following fundamental atmospheric parameters (in order of their importance): cloud scattering, water vapor absorption, molecular scattering, and ozone absorption. In contrast to what has been proposed as a resolution to a clear-sky absorption anomaly, no unexpected gaseous absorption signature was found in any of the significant components.

Analysis and application of Fourier transform spectroscopy in atmospheric remote sensing

NASA Technical Reports Server (NTRS)

Park, J. H.

1984-01-01

An analysis method for Fourier transform spectroscopy is summarized with applications to various types of distortion in atmospheric absorption spectra. This analysis method includes the fast Fourier transform method for simulating the interferometric spectrum and the nonlinear least-squares method for retrieving the information from a measured spectrum. It is shown that spectral distortions can be simulated quite well and that the correct information can be retrieved from a distorted spectrum by this analysis technique.

Non-destructive inspections of illicit drugs in envelope using terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Li, Ning; Shen, Jingling; Lu, Meihong; Jia, Yan; Sun, Jinhai; Liang, Laishun; Shi, Yanning; Xu, Xiaoyu; Zhang, Cunlin

2006-09-01

The absorption spectra of two illicit drugs, methylenedioxyamphetarnine (MDA) and methamphetamine (MA), within and without two conventional envelopes are studied using terahertz time-domain spectroscopy technique. The characteristic absorption spectra of MDA and MA are obtained in the range of 0.2 THz to 2.5 THz. MDA has an obvious absorption peak at 1.41 THz while MA has obvious absorption peaks at 1.23 THz, 1.67 THz, 1.84 THz and 2.43 THz. We find that the absorption peaks of MDA and MA within the envelopes are almost the same as those without the envelopes respectively although the two envelopes have some different absorption in THz waveband. This result indicates that the type of illicit drugs in envelopes can be determined by identifying their characteristic absorption peaks, and THz time-domain spectroscopy is one of the most powerful candidates for illicit drugs inspection.

Absorption spectroscopy and multi-angle scattering measurements in the visible spectral range for the geographic classification of Italian exravirgin olive oils

NASA Astrophysics Data System (ADS)

Mignani, Anna G.; Ciaccheri, Leonardo; Cimato, Antonio; Sani, Graziano; Smith, Peter R.

2004-03-01

Absorption spectroscopy and multi-angle scattering measurements in the visible spectral range are innovately used to analyze samples of extra virgin olive oils coming from selected areas of Tuscany, a famous Italian region for the production of extra virgin olive oil. The measured spectra are processed by means of the Principal Component Analysis method, so as to create a 3D map capable of clustering the Tuscan oils within the wider area of Italian extra virgin olive oils.

Optical spectroscopy of interplanetary dust collected in the earth's stratosphere

NASA Technical Reports Server (NTRS)

Fraundorf, P.; Patel, R. I.; Shirck, J.; Walker, R. M.; Freeman, J. J.

1980-01-01

Optical absorption spectra of interplanetary dust particles 2-30 microns in size collected in the atmosphere at an altitude of 20 km by inertial impactors mounted on NASA U-2 aircraft are reported. Fourier transform absorption spectroscopy of crushed samples of the particles reveals a broad feature in the region 1300-800 kaysers which has also been found in meteorite and cometary dust spectra, and a weak iron crystal field absorption band at approximately 9800 kaysers, as is observed in meteorites. Work is currently in progress to separate the various components of the interplanetary dust particles in order to evaluate separately their contributions to the absorption.

Ultraviolet absorption of common spacecraft contaminants. [to control effects of contaminants on optical systems

NASA Technical Reports Server (NTRS)

Colony, J. A.

1979-01-01

Organic contamination of ultraviolet optical systems is discussed. Degradation of signal by reflection, scattering, interference, and absorption is shown. The first three processes depend on the physical state of the contaminant while absorption depends on its chemical structure. The latter phenomenon is isolated from the others by dissolving contaminants in cyclohexane and determining absorption spectra from 2100A to 3600A. A variety of materials representing the types of contaminants responsible for most spaceflight hardware problems is scanned and the spectra is presented. The effect of thickness is demonstrated for the most common contaminant, di(2 ethyl hexyl)phthalate, by scanning successive dilutions.

One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactions

NASA Astrophysics Data System (ADS)

Chen, Fasheng; Zhao, Xinyi; Liang, WanZhen

2018-04-01

Both the vibrationally resolved and statistically averaged one-photon absorption (OPA) and two-photon absorption (TPA) spectra of the anionic form of chromophore (AC) in its micro-environment of yellow fluorescent protein (YFP) Citrine have been calculated. The result comparison has been made with those of the AC model compounds in vacuo and methanol solution, which allows us to allocate the individual contribution of the intramolecular electron-vibrational coupling, the electrostatic π-stacking interaction between Tyr203 and AC, and the interaction between AC and its micro-environment to the spectra. The results reveal that the non-Condon vibronic coupling effect is responsible for the blue shift of TPA absorption maximum compared with its OPA counterpart corresponding to S0 → S1, and that the π-stacking interaction between Tyr203 and AC alters the relative intensities of TPA maxima, which further enhances the higher-energy vibronic peaks and weakens the lowest-energy peak. The statically averaged OPA and TPA spectra calculated by quantum mechanics/molecular mechanics (QM/MM) methods based on Born-Oppenheimer molecular dynamics simulation largely deviate the experimental spectral lineshapes, which further verifies the significant contribution of non-Condon vibronic coupling effect on the spectra. The interaction of individual amino acid residue or water close to AC+Tyr203 has different effects on the spectra, which may increase/decrease the excitation energy depending on its position and electronic property.

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

PubMed Central

2017-01-01

The solvatochromic effects of six different solvents on the UV absorption spectrum of 2-thiocytosine have been studied by a combination of experimental and theoretical techniques. The steady-state absorption spectra show significant shifts of the absorption bands, where in more polar solvents the first absorption maximum shifts to higher transition energies and the second maximum to lower energies. The observed solvatochromic shifts have been rationalized using three popular solvatochromic scales and with high-level multireference quantum chemistry calculations including implicit and explicit solvent effects. It has been found that the dipole moments of the excited states account for some general shifts in the excitation energies, whereas the explicit solvent interactions explain the differences in the spectra recorded in the different solvents. PMID:28452483

Absorption of Dy3+ and Nd3+ ions in Ba R 2F8 single crystals

NASA Astrophysics Data System (ADS)

Apollonov, V. V.; Pushkar', A. A.; Uvarova, T. V.; Chernov, S. P.

2008-09-01

The Dy3+ absorption and excitation spectra of BaY2F8 and BaYb2F8 single crystals are investigated in the ultraviolet, vacuum ultraviolet, and visible ranges at a temperature of 300 K. These crystals exhibit intense broad absorption bands due to the spin-allowed 4 f-5 d transitions in the range (56-78) × 10-3 cm-1 and less intense absorption bands that correspond to the spin-forbidden transitions in the range (50-56) × 10-3 cm-1. The Nd3+ absorption spectra of BaY2F8 single crystals are studied in the range (34-82) × 10-3 cm-1 at 300 K for different crystal orientations.

Ultraviolet absorption spectra of shock-heated carbon dioxide and water between 900 and 3050 K

NASA Astrophysics Data System (ADS)

Schulz, C.; Koch, J. D.; Davidson, D. F.; Jeffries, J. B.; Hanson, R. K.

2002-03-01

Spectrally resolved UV absorption cross-sections between 190 and 320 nm were measured in shock-heated CO 2 between 880 and 3050 K and H 2O between 1230 and 2860 K. Absorption spectra were acquired with 10 μs time resolution using a unique kinetic spectrograph, thereby enabling comparisons with time-dependent chemical kinetic modeling of post-shock thermal decomposition and chemical reactions. Although room temperature CO 2 is transparent (σ<10 -22 cm2) at wavelengths longer than 200 nm, hot CO 2 has significant absorption (σ>10 -20 cm2) extending to wavelengths longer than 300 nm. The temperature dependence of CO 2 absorption strongly suggests sharply increased transition probabilities from excited vibrational levels.

XAS Studies of Se Speciation in Selenite-Fed Rats

PubMed Central

Weekley, Claire M.; Aitken, Jade B.; Witting, Paul K.; Harris, Hugh H.

2014-01-01

The biological activity of selenium is dependent on its chemical form. Therefore, knowledge of Se chemistry in vivo is required for efficacious use of selenium compounds in disease prevention and treatment. Using X-ray absorption spectroscopy, Se speciation in the kidney, liver, heart, spleen, testis and red blood cells of rats fed control (~0.3 ppm Se) or selenite-supplemented (1 ppm or 5 ppm Se) diets for 3 or 6 weeks, was investigated. X-ray absorption spectroscopy revealed the presence of Se–Se and Se–C species in the kidney and liver, and Se–S species in the kidney, but not the liver. X-ray absorption near edge structure (XANES) spectra showed that there was variation in speciation in the liver and kidneys, but Se speciation was much more uniform in the remaining organs. Using principal component analysis (PCA) to interpret the Se K-edge X-ray absorption spectra, we were able to directly compare the speciation of Se in two different models of selenite metabolism – human lung cancer cells and rat tissues. The effects of Se dose, tissue type and duration of diet on selenium speciation in rat tissues were investigated, and a relationship between the duration of the diet (3 weeks versus 6 weeks) and selenium speciation was observed. PMID:25363824

[Infrared spectrum analysis of admixture decoction of herba ephedrae with semen armeniacae amarum].

PubMed

Lin, Wen-Shuo; Chen, Rong; Guo, Shao-zhong; Lin, Ju-qiang; Feng, Shang-yuan; Li, Yong-zeng; Huang, Zu-fang; Cai, Yu-hui

2008-12-01

The infrared spectra of decoction of herba ephedra and semen armeniacae amarum and the mixed decoction of herba ephedra + semen armeniacae amarum were tested. The change in the the mixed decoction was discussed to study the relationship between herba ephedra and semen armeniacae amarum after decoction. The results showed that some absorption peaks of herba ephedra and semen armeniacae amarum were retained in the mixed decoction of herba ephedra + semen armeniacae amarum, such as 1402 and 1076 cm(-1), but some absorption peaks that never appear in the two ingredient spectra increased such as 1394 and 682 cm(-1). New absorption peaks were generated in the mixed decoction of herba ephedra + semen armeniacae amarum, such as 688 and 1187 cm(-1). It can be showed that there were differences in the chemistry environment of the various chemical groups in the three decoctions introduced above, with the variation in absorption peak position, and the biochemical structure of the material changed, possibly with some new chemical compositions created. Medical ingredients in the mixed decoction of herba ephedra + semen armeniacae amarum were not simply the addition of herba ephedra and semen armeniacae amarum based on studies of infrared spectrum of decoction, and the new notion of prescription spectroscopy was proposed.

Measurements of gas parameters in plasma-assisted supersonic combustion processes using diode laser spectroscopy

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

Bolshov, Mikhail A; Kuritsyn, Yu A; Liger, V V

2009-09-30

We report a procedure for temperature and water vapour concentration measurements in an unsteady-state combustion zone using diode laser absorption spectroscopy. The procedure involves measurements of the absorption spectrum of water molecules around 1.39 {mu}m. It has been used to determine hydrogen combustion parameters in M = 2 gas flows in the test section of a supersonic wind tunnel. The relatively high intensities of the absorption lines used have enabled direct absorption measurements. We describe a differential technique for measurements of transient absorption spectra, the procedure we used for primary data processing and approaches for determining the gas temperature andmore » H{sub 2}O concentration in the probed zone. The measured absorption spectra are fitted with spectra simulated using parameters from spectroscopic databases. The combustion-time-averaged ({approx}50 ms) gas temperature and water vapour partial pressure in the hot wake region are determined to be 1050 K and 21 Torr, respectively. The large signal-to-noise ratio in our measurements allowed us to assess the temporal behaviour of these parameters. The accuracy in our temperature measurements in the probed zone is {approx}40 K. (laser applications and other topics in quantum electronics)« less

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Measurements of gas parameters in plasma-assisted supersonic combustion processes using diode laser spectroscopy

NASA Astrophysics Data System (ADS)

Bolshov, Mikhail A.; Kuritsyn, Yu A.; Liger, V. V.; Mironenko, V. R.; Leonov, S. B.; Yarantsev, D. A.

2009-09-01

We report a procedure for temperature and water vapour concentration measurements in an unsteady-state combustion zone using diode laser absorption spectroscopy. The procedure involves measurements of the absorption spectrum of water molecules around 1.39 μm. It has been used to determine hydrogen combustion parameters in M = 2 gas flows in the test section of a supersonic wind tunnel. The relatively high intensities of the absorption lines used have enabled direct absorption measurements. We describe a differential technique for measurements of transient absorption spectra, the procedure we used for primary data processing and approaches for determining the gas temperature and H2O concentration in the probed zone. The measured absorption spectra are fitted with spectra simulated using parameters from spectroscopic databases. The combustion-time-averaged (~50 ms) gas temperature and water vapour partial pressure in the hot wake region are determined to be 1050 K and 21 Torr, respectively. The large signal-to-noise ratio in our measurements allowed us to assess the temporal behaviour of these parameters. The accuracy in our temperature measurements in the probed zone is ~40 K.

40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

Code of Federal Regulations, 2013 CFR

2013-07-01

... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

Code of Federal Regulations, 2012 CFR

2012-07-01

... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

Code of Federal Regulations, 2014 CFR

2014-07-01

... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

Detection and identification of illicit drugs using terahertz imaging

NASA Astrophysics Data System (ADS)

Lu, Meihong; Shen, Jingling; Li, Ning; Zhang, Yan; Zhang, Cunlin; Liang, Laishun; Xu, Xiaoyu

2006-11-01

We demonstrated an advanced terahertz imaging technique for detection and identification of illicit drugs by introducing the component spatial pattern analysis. As an explanation, the characteristic fingerprint spectra and refractive index of ketamine were first measured with terahertz time-domain spectroscopy both in the air and nitrogen. The results obtained in the ambient air indicated that some absorption peaks are not obvious or probably not dependable. It is necessary and important to present a more practical technique for the detection. The spatial distributions of several illicit drugs [3,4-methylenedioxymethamphetamine, methylenedioxyamphetamine, heroin, acetylcodeine, morphine, and ketamine], widely consumed in the world, were obtained from terahertz images using absorption spectra previously measured in the range from 0.2to2.6THz in the ambient air. The different kinds of pure illicit drugs hidden in mail envelopes were inspected and identified. It could be an effective method in the field of safety inspection.

Temporal Variability of Interstellar Na I Absorption toward the Monoceros Loop

NASA Astrophysics Data System (ADS)

Dirks, Cody; Meyer, David M.

2016-03-01

We report the first evidence of temporal variability in the interstellar Na I absorption toward HD 47240, which lies behind the Monoceros Loop supernova remnant (SNR). Analysis of multi-epoch Kitt Peak coudé feed spectra from this sight line taken over an eight-year period reveals significant variation in both the observed column density and the central velocities of the high-velocity gas components in these spectra. Given the ˜1.3 mas yr-1 proper motion of HD 47240 and an SNR distance of 1.6 kpc, this variation would imply ˜10 au fluctuations within the SNR shell. Similar variations have been previously reported in the Vela SNR, suggesting a connection between the expanding SNR gas and the observed variations. We speculate on the potential nature of the observed variations toward HD 47240 in the context of the expanding remnant gas interacting with the ambient interstellar medium.

Molecules in celestial objects. III - Study of CO in interstellar diffuse clouds

NASA Technical Reports Server (NTRS)

Tarafdar, S. P.; Krishna Swamy, K. S.

1982-01-01

The absorption lines corresponding to the A-X transition of CO have been looked for in the IUE spectra of 14 stars with varying values of the colour excess, E(B-V) and found to be present in the spectra of nine stars with E(B-V) at least 0.28. The column density of CO has been determined towards these nine stars and its upper limit towards the rest of the stars. The curve of growth analysis has been found to show that the contribution to CO absorption is possibly from a single interstellar cloud for stars with E(B-V) less than 0.4 and from more than one cloud for stars with E(B-V) greater than 0.4. The observed column density of CO as a function of E(B-V) has been found to be in good agreement with that expected from the theory of ion-molecular chemistry.

Laser induced fluorescence in algae: A new technique for remote detection

NASA Technical Reports Server (NTRS)

Friedman, E. J.; Hickman, G. D.

1972-01-01

Measurements of the absorption and fluorescence spectra were obtained for four various types of marine and fresh water algae using a pulsed N2/Ne dye laser as the source of excitation. The absorption maxima for the algae ranged from 420 to 675 nm, while their fluorescent spectra ranged from 580 to 685 nm. It appears feasible that various algal species can be identified by detection of their fluorescent signatures using a tunable laser as the excitation source. However, if one is concerned only with detection of chlorophyll a, the optimum excitation is approximately 600 + 50 nm while detection is at 685 nm. An analysis of both calculations and laboratory results indicates that it should be feasible to measure chlorophyll a in concentrations as low as 1.0 mg/m3 using a 100 kW peak pulsed laser from an altitude of 500 meters.

Measurements of air-broadened and nitrogen-broadened Lorentz width coefficients and pressure shift coefficients in the nu4 and nu2 bands of C-12H4

NASA Technical Reports Server (NTRS)

Rinsland, Curtis P.; Smith, Mary Ann H.; Devi, V. Malathy; Benner, D. Chris

1988-01-01

Air-broadened and N2-broadened halfwidth and pressure shift coefficients of 294 transitions in the nu4 and nu2 bands of C-12H4 have been measured from laboratory absorption spectra recorded at room temperature with the Fourier transform spectrometer in the McMath solar telescope facility of the National Solar Observatory. Total pressures of up to 551 Torr were employed with absorption paths of 5-150 cm, CH4 volume mixing ratios of 2.6 percent or less, and resolutions of 0.005 and 0.01/cm. A nonlinear least-squares spectral fitting technique has been utilized in the analysis of the twenty-five measured spectra. Lines up to J double-prime = 18 in the nu4 band and J double-prime = 15 in the nu2 band have been analyzed.

Laser absorption spectroscopy for measurement of He metastable atoms of a microhollow cathode plasma

NASA Astrophysics Data System (ADS)

Ueno, Keisuke; Kamebuchi, Kenta; Kakutani, Jiro; Matsuoka, Leo; Namba, Shinichi; Fujii, Keisuke; Shikama, Taiichi; Hasuo, Masahiro

2018-01-01

We generated a 0.3-mm-diameter DC, hollow-cathode helium discharge in a gas pressure range of 10-80 kPa. In discharge plasmas, we measured position-dependent laser absorption spectra for helium 23S1-23P0 transition with a spatial resolution of 55 µm. From the results of the analysis of the measured spectra using Voigt functions and including both the Doppler and collision broadening, we produced two-dimensional maps of the metastable 23S1 atomic densities and gas temperatures of the plasmas. We found that, at all pressures, the gas temperatures were approximately uniform in space with values in the range of 400-1500 K and the 23S1 atomic densities were ˜1019 m-3. We also found that the two-dimensional density distribution profiles became ring-shaped at high gas pressures, which is qualitatively consistent with the two-dimensional fluid simulation results.

Excitonic Transitions and Off-resonant Optical Limiting in CdS Quantum Dots Stabilized in a Synthetic Glue Matrix

PubMed Central

2007-01-01

Stable films containing CdS quantum dots of mean size 3.4 nm embedded in a solid host matrix are prepared using a room temperature chemical route of synthesis. CdS/synthetic glue nanocomposites are characterized using high resolution transmission electron microscopy, infrared spectroscopy, differential scanning calorimetry and thermogravimetric analysis. Significant blue shift from the bulk absorption edge is observed in optical absorption as well as photoacoustic spectra indicating strong quantum confinement. The exciton transitions are better resolved in photoacoustic spectroscopy compared to optical absorption spectroscopy. We assign the first four bands observed in photoacoustic spectroscopy to 1se–1sh, 1pe–1ph, 1de–1dhand 2pe–2phtransitions using a non interacting particle model. Nonlinear absorption studies are done using z-scan technique with nanosecond pulses in the off resonant regime. The origin of optical limiting is predominantly two photon absorption mechanism.

Long - High Resolution Spectrum of Methane. Towards Titan's Atmosphere

NASA Astrophysics Data System (ADS)

Daumont, Ludovic; Tyuterev, Vladimir; Regalia, Laurence; Thomas, Xavier; von der Heyden, Pierre; Nikitin, Rei; Brown, Linda

2011-06-01

The precise knowledge of the methane absorption in the study of planetary systems, and especially of Titan (Saturn's largest satellite whose atmosphere is mainly composed of nitrogen and methane at temperatures ranging between 70 K and 200 K), is of great importance because it gives access to the determination of the physical properties of these objects. The full interpretation of the Titan data returned by the ground-based and space observations has been hindered by the lack of precise knowledge of the methane absorption which dominates Titan's near infrared spectra. We investigate the methane spectra in the closest conditions to existing Titan's spectra. We used the 50 m long cell from Reims university in front of the Home-made Fourier Transform Spectrometer to study the 12CH_4 spectra with 1603 m absorption path length, 1, 7 and 34 hPa pressures and at room temperature. The spectra was recorded in the all range from 3800 to 8100 Cm-1. The up-to-date measurements and assignments- mainly in the so called methane transparancy windows- will be presented and discussed.

[Study on the effect of solar spectra on the retrieval of atmospheric CO2 concentration using high resolution absorption spectra].

PubMed

Hu, Zhen-Hua; Huang, Teng; Wang, Ying-Ping; Ding, Lei; Zheng, Hai-Yang; Fang, Li

2011-06-01

Taking solar source as radiation in the near-infrared high-resolution absorption spectrum is widely used in remote sensing of atmospheric parameters. The present paper will take retrieval of the concentration of CO2 for example, and study the effect of solar spectra resolution. Retrieving concentrations of CO2 by using high resolution absorption spectra, a method which uses the program provided by AER to calculate the solar spectra at the top of atmosphere as radiation and combine with the HRATS (high resolution atmospheric transmission simulation) to simulate retrieving concentration of CO2. Numerical simulation shows that the accuracy of solar spectrum is important to retrieval, especially in the hyper-resolution spectral retrieavl, and the error of retrieval concentration has poor linear relation with the resolution of observation, but there is a tendency that the decrease in the resolution requires low resolution of solar spectrum. In order to retrieve the concentration of CO2 of atmosphere, the authors' should take full advantage of high-resolution solar spectrum at the top of atmosphere.

Novel spectrophotometric methods for simultaneous determination of Amlodipine, Valsartan and Hydrochlorothiazide in their ternary mixture

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Hegazy, Maha A.; Mowaka, Shereen; Mohamed, Ekram Hany

2015-04-01

This work represents a comparative study of two smart spectrophotometric techniques namely; successive resolution and progressive resolution for the simultaneous determination of ternary mixtures of Amlodipine (AML), Hydrochlorothiazide (HCT) and Valsartan (VAL) without prior separation steps. These techniques consist of several consecutive steps utilizing zero and/or ratio and/or derivative spectra. By applying successive spectrum subtraction coupled with constant multiplication method, the proposed drugs were obtained in their zero order absorption spectra and determined at their maxima 237.6 nm, 270.5 nm and 250 nm for AML, HCT and VAL, respectively; while by applying successive derivative subtraction they were obtained in their first derivative spectra and determined at P230.8-246, P261.4-278.2, P233.7-246.8 for AML, HCT and VAL respectively. While in the progressive resolution, the concentrations of the components were determined progressively from the same zero order absorption spectrum using absorbance subtraction coupled with absorptivity factor methods or from the same ratio spectrum using only one divisor via amplitude modulation method can be used for the determination of ternary mixtures using only one divisor where the concentrations of the components are determined progressively. The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. Moreover comparative study between spectrum addition technique as a novel enrichment technique and a well established one namely spiking technique was adopted for the analysis of pharmaceutical formulations containing low concentration of AML. The methods were validated as per ICH guidelines where accuracy, precision and specificity were found to be within their acceptable limits. The results obtained from the proposed methods were statistically compared with the reported one where no significant difference was observed.

A Hubble Space Telescope Survey of Intrinsic Absorption in Nearby AGN

NASA Astrophysics Data System (ADS)

Dashtamirova, Dzhuliya; Dunn, Jay P.; Crenshaw, D. Michael

2017-01-01

We present a survey of the intrinsic UV absorption lines in active galactic nuclei (AGN). We limit our study to the ultraviolet spectra of type 1 AGN with a redshift of z < 0.15 as a continuation of the Dunn et al. (2007, 2008) and Crenshaw et al. (1999) studies of smaller samples. We identify approximately 90 AGN fit our redshift specifications in the Mikulski Archive for Space Telescopes (MAST) database with Cosmic Origin Spectrograph (COS) observations. We download and co-add all of the COS spectra. We find that about 80 of these are type 1 AGN. We normalize the COS spectra and identify all of the intrinsic Lyman-alpha, N V, Si IV, and C IV intrinsic absorption features. From these data, we determine the fraction of type 1 AGN with intrinsic absorption in this redshift range and find the global covering factors of the absorbers. We also identify low ionization species as well as excited state lines. A number of objects have multiple epoch COS and/or Space Telescope Imaging Spectrograph (STIS) observations, which we use to investigate the absorption variability.

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.

Numerical indicators of absorption spectra of green leaf extract obtained from plants of different life forms.

PubMed

Koldaev, Vladimir M; Manyakhin, Artem Yu

2018-06-05

The study was carried out using 58 species of terrestrial plants of different life forms at the start of their fruiting stage. Photoreceptive systems of the leaves were assessed by means of unconventional numerical indicators of absorption spectra, relative photoabsorption coefficient, photosynthetic pigments' integral absorption intensity and relative absorption intensity coefficient. As the study showed, the leaves of all trees and light-demanding grasses favoring open spaces, which were subjected to the study were featured by the lowest values of numerical indicators of absorption spectra (NIAS). Shade-demanding grasses, which grow beneath the canopy, by contrast, were featured by the highest NIAS values. These values of the shrub leaves were in between those of light-demanding plants and shade-demanding ones. The results obtained are consistent with modern visions concerning the biochemistry and the physiology of plants' photoreceptive system. It is appropriate to apply the NIAS, which were used in this study and reflect a leaf's photoreceptive properties, as spectrophotometric criteria for monitoring and environmental management of natural plant resources and agricultural plants. Copyright © 2018 Elsevier B.V. All rights reserved.

Leaf absorbance and photosynthesis

NASA Technical Reports Server (NTRS)

Schurer, Kees

1994-01-01

The absorption spectrum of a leaf is often thought to contain some clues to the photosynthetic action spectrum of chlorophyll. Of course, absorption of photons is needed for photosynthesis, but the reverse, photosynthesis when there is absorption, is not necessarily true. As a check on the existence of absorption limits we measured spectra for a few different leaves. Two techniques for measuring absorption have been used, viz. the separate determination of the diffuse reflectance and the diffuse transmittance with the leaf at a port of an integrating sphere and the direct determination of the non-absorbed fraction with the leaf in the sphere. In a cross-check both methods yielded the same results for the absorption spectrum. The spectrum of a Fuchsia leaf, covering the short-wave region from 350 to 2500 nm, shows a high absorption in UV, blue and red, the well known dip in the green and a steep fall-off at 700 nm. Absorption drops to virtually zero in the near infrared, with subsequent absorptions, corresponding to the water absorption bands. In more detailed spectra, taken at 5 nm intervals with a 5 nm bandwidth, differences in chlorophyll content show in the different depths of the dip around 550 nm and in a small shift of the absorption edge at 700 nm. Spectra for Geranium (Pelargonium zonale) and Hibiscus (with a higher chlorophyll content) show that the upper limit for photosynthesis can not be much above 700 nm. No evidence, however, is to be seen of a lower limit for photosynthesis and, in fact, some experiments down to 300 nm still did not show a decrease of the absorption although it is well recognized that no photosynthesis results with 300 nm wavelengths.

Molecfit: A general tool for telluric absorption correction. II. Quantitative evaluation on ESO-VLT/X-Shooterspectra

NASA Astrophysics Data System (ADS)

Kausch, W.; Noll, S.; Smette, A.; Kimeswenger, S.; Barden, M.; Szyszka, C.; Jones, A. M.; Sana, H.; Horst, H.; Kerber, F.

2015-04-01

Context. Absorption by molecules in the Earth's atmosphere strongly affects ground-based astronomical observations. The resulting absorption line strength and shape depend on the highly variable physical state of the atmosphere, i.e. pressure, temperature, and mixing ratio of the different molecules involved. Usually, supplementary observations of so-called telluric standard stars (TSS) are needed to correct for this effect, which is expensive in terms of telescope time. We have developed the software package molecfit to provide synthetic transmission spectra based on parameters obtained by fitting narrow ranges of the observed spectra of scientific objects. These spectra are calculated by means of the radiative transfer code LBLRTM and an atmospheric model. In this way, the telluric absorption correction for suitable objects can be performed without any additional calibration observations of TSS. Aims: We evaluate the quality of the telluric absorption correction using molecfit with a set of archival ESO-VLT/X-Shooter visible and near-infrared spectra. Methods: Thanks to the wavelength coverage from the U to the K band, X-Shooter is well suited to investigate the quality of the telluric absorption correction with respect to the observing conditions, the instrumental set-up, input parameters of the code, the signal-to-noise of the input spectrum, and the atmospheric profiles. These investigations are based on two figures of merit, Ioff and Ires, that describe the systematic offsets and the remaining small-scale residuals of the corrections. We also compare the quality of the telluric absorption correction achieved with molecfit to the classical method based on a telluric standard star. Results: The evaluation of the telluric correction with molecfit shows a convincing removal of atmospheric absorption features. The comparison with the classical method reveals that molecfit performs better because it is not prone to the bad continuum reconstruction, noise, and intrinsic spectral features introduced by the telluric standard star. Conclusions: Fitted synthetic transmission spectra are an excellent alternative to the correction based on telluric standard stars. Moreover, molecfit offers wide flexibility for adaption to various instruments and observing sites. http://www.eso.org/sci/software/pipelines/skytools/

Collecting Quality Infrared Spectra from Microscopic Samples of Suspicious Powders in a Sealed Cell.

PubMed

Kammrath, Brooke W; Leary, Pauline E; Reffner, John A

2017-03-01

The infrared (IR) microspectroscopical analysis of samples within a sealed-cell containing barium fluoride is a critical need when identifying toxic agents or suspicious powders of unidentified composition. The dispersive nature of barium fluoride is well understood and experimental conditions can be easily adjusted during reflection-absorption measurements to account for differences in focus between the visible and IR regions of the spectrum. In most instances, the ability to collect a viable spectrum is possible when using the sealed cell regardless of whether visible or IR focus is optimized. However, when IR focus is optimized, it is possible to collect useful data from even smaller samples. This is important when a minimal sample is available for analysis or the desire to minimize risk of sample exposure is important. While the use of barium fluoride introduces dispersion effects that are unavoidable, it is possible to adjust instrument settings when collecting IR spectra in the reflection-absorption mode to compensate for dispersion and minimize impact on the quality of the sample spectrum.

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.

Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

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

Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph;more » (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.« less

Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

PubMed

Linares, Mathieu; Stafström, Sven; Rinkevicius, Zilvinas; Ågren, Hans; Norman, Patrick

2011-05-12

A presentation of the complex polarization propagator in the restricted open-shell self-consistent field approximation is given. It rests on a formulation of a resonant-convergent, first-order polarization propagator approach that makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted X-ray spectra relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects. The method is applied to the calculation of the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. Comparison is made between the spectra of the radicals and those of the corresponding cations and anions to assess the effect of the increase of electron charge in the frontier orbital. The method offers the possibility for unique assignment of symmetry-independent atoms. The overall excellent spectral agreement motivates the application of the method as a routine precise tool for analyzing X-ray absorption of large systems of technological interest.

Characterization of Artifacts Introduced by the Empirical Volcano-Scan Atmospheric Correction Commonly Applied to CRISM and OMEGA Near-Infrared Spectra

NASA Technical Reports Server (NTRS)

Wiseman, S.M.; Arvidson, R.E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.;

Characterization of artifacts introduced by the empirical volcano-scan atmospheric correction commonly applied to CRISM and OMEGA near-infrared spectra

NASA Astrophysics Data System (ADS)

Wiseman, S. M.; Arvidson, R. E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.; McGuire, P. C.

2016-05-01

The empirical 'volcano-scan' atmospheric correction is widely applied to martian near infrared CRISM and OMEGA spectra between ∼1000 and ∼2600 nm to remove prominent atmospheric gas absorptions with minimal computational investment. This correction method employs division by a scaled empirically-derived atmospheric transmission spectrum that is generated from observations of the martian surface in which different path lengths through the atmosphere were measured and transmission calculated using the Beer-Lambert Law. Identifying and characterizing both artifacts and residual atmospheric features left by the volcano-scan correction is important for robust interpretation of CRISM and OMEGA volcano-scan corrected spectra. In order to identify and determine the cause of spectral artifacts introduced by the volcano-scan correction, we simulated this correction using a multiple scattering radiative transfer algorithm (DISORT). Simulated transmission spectra that are similar to actual CRISM- and OMEGA-derived transmission spectra were generated from modeled Olympus Mons base and summit spectra. Results from the simulations were used to investigate the validity of assumptions inherent in the volcano-scan correction and to identify artifacts introduced by this method of atmospheric correction. We found that the most prominent artifact, a bowl-shaped feature centered near 2000 nm, is caused by the inaccurate assumption that absorption coefficients of CO2 in the martian atmosphere are independent of column density. In addition, spectral albedo and slope are modified by atmospheric aerosols. Residual atmospheric contributions that are caused by variable amounts of dust aerosols, ice aerosols, and water vapor are characterized by the analysis of CRISM volcano-scan corrected spectra from the same location acquired at different times under variable atmospheric conditions.

Effect of X-ray irradiation on the optical absorption of СdSe1-xTex nanocrystals embedded in borosilicate glass

NASA Astrophysics Data System (ADS)

Prymak, M. V.; Azhniuk, Yu. M.; Solomon, A. M.; Krasilinets, V. M.; Lopushansky, V. V.; Bodnar, I. V.; Gomonnai, A. V.; Zahn, D. R. T.

2012-07-01

The effect of X-ray irradiation on the optical absorption spectra of CdSe1-xTex nanocrystals embedded in a borosilicate matrix is studied. The observed blue shift of the absorption edge and bleaching of the confinement-related features in the spectra are related to X-ray induced negative ionization of the nanocrystals with charge transfer across the nanocrystal/matrix interface. The radiation-induced changes are observed to recover after longer post-irradiation storage at room temperature.

Measurements of trace constituents from atmospheric infrared emission and absorption spectra, a feasibility study

NASA Technical Reports Server (NTRS)

Goldman, A.; Williams, W. J.; Murcray, D. G.

1974-01-01

The feasibility of detecting eight trace constituents (CH4, HCl, HF, HNO3, NH3, NO, NO2 and SO2) against the rest of the atmospheric background at various altitudes from infrared emission and absorption atmospheric spectra was studied. Line-by-line calculations and observational data were used to establish features that can be observed in the atmospheric spectrum due to each trace constituent. Model calculations were made for experimental conditions which approximately represent state of the art emission and absorption spectrometers.

Modulation of intersubband light absorption and interband photoluminescence in double GaAs/AlGaAs quantum wells under strong lateral electric fields

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

Balagula, R. M., E-mail: rmbal@spbstu.ru; Vinnichenko, M. Ya., E-mail: mvin@spbstu.ru; Makhov, I. S.

The effect of a lateral electric field on the mid-infrared absorption and interband photoluminescence spectra in double tunnel-coupled GaAs/AlGaAs quantum wells is studied. The results obtained are explained by the redistribution of hot electrons between quantum wells and changes in the space charge in the structure. The hot carrier temperature is determined by analyzing the intersubband light absorption and interband photoluminescence modulation spectra under strong lateral electric fields.

Optimal extraction of quasar Lyman limit absorption systems from the IUE archive

NASA Technical Reports Server (NTRS)

Tytler, David

1992-01-01

The IUE archive contains a wealth of information on Lyman limit absorption systems (LLS) in quasar spectra. QSO spectra from the IUE data base were optimally extracted, coadded, and analyzed to yield a homogeneous samples of LLS at low red shifts. This sample comprise 36 LLS, twice the number previously analyzed low z samples. These systems are ideal for the determination of the origin, redshift evolution, ionization, velocity dispersions and the metal abundances of absorption systems. Two of them are also excellent targets for the primordial Deuterium to Hydrogen ratio.

Total absorption spectroscopy of fission fragments relevant for reactor antineutrino spectra

DOE PAGES

Fallot, M.; Porta, A.; Meur, L. Le; ...

2017-09-13

Here, the accurate determination of reactor antineutrino spectra remains a very active research topic for which new methods of study have emerged in recent years. Indeed, following the long-recognized reactor anomaly (measured antineutrino deficit in short baseline reactor experiments when compared with spectral predictions), the three international reactor neutrino experiments Double Chooz, Daya Bay and Reno have recently demonstrated the existence of spectral distortions in their measurements with respect to the same predictions. These spectral predictions were obtained through the conversion of integral beta-energy spectra obtained at the ILL research reactor. Several studies have shown that the underlying nuclear physicsmore » required for the conversion of these spectra into antineutrino spectra is not totally understood. An alternative to such converted spectra is a complementary approach that consists of determining the antineutrino spectrum by means of the measurement and processing of nuclear data. The beta properties of some key fission products suffer from the pandemonium effect which can be circumvented by the use of the Total Absorption Gamma-ray Spectroscopy technique (TAGS). The two main contributors to the Pressurized Water Reactor antineutrino spectrum in the region where the spectral distortion has been observed are 92Rb and 142Cs, which have been measured at the radioactive beam facility of the University of Jyvaskyla in two TAGS experiments. We present the results of the analysis of the TAGS measurements of the β-decay properties of 92Rb along with preliminary results on 142Cs and report on the measurements already performed.« less

Total absorption spectroscopy of fission fragments relevant for reactor antineutrino spectra

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

Fallot, M.; Porta, A.; Meur, L. Le

Here, the accurate determination of reactor antineutrino spectra remains a very active research topic for which new methods of study have emerged in recent years. Indeed, following the long-recognized reactor anomaly (measured antineutrino deficit in short baseline reactor experiments when compared with spectral predictions), the three international reactor neutrino experiments Double Chooz, Daya Bay and Reno have recently demonstrated the existence of spectral distortions in their measurements with respect to the same predictions. These spectral predictions were obtained through the conversion of integral beta-energy spectra obtained at the ILL research reactor. Several studies have shown that the underlying nuclear physicsmore » required for the conversion of these spectra into antineutrino spectra is not totally understood. An alternative to such converted spectra is a complementary approach that consists of determining the antineutrino spectrum by means of the measurement and processing of nuclear data. The beta properties of some key fission products suffer from the pandemonium effect which can be circumvented by the use of the Total Absorption Gamma-ray Spectroscopy technique (TAGS). The two main contributors to the Pressurized Water Reactor antineutrino spectrum in the region where the spectral distortion has been observed are 92Rb and 142Cs, which have been measured at the radioactive beam facility of the University of Jyvaskyla in two TAGS experiments. We present the results of the analysis of the TAGS measurements of the β-decay properties of 92Rb along with preliminary results on 142Cs and report on the measurements already performed.« less

A New and Fast Method for Smoothing Spectral Imaging Data

NASA Technical Reports Server (NTRS)

Gao, Bo-Cai; Liu, Ming; Davis, Curtiss O.

1998-01-01

The Airborne Visible Infrared Imaging Spectrometer (AVIRIS) acquires spectral imaging data covering the 0.4 - 2.5 micron wavelength range in 224 10-nm-wide channels from a NASA ER-2 aircraft at 20 km. More than half of the spectral region is affected by atmospheric gaseous absorption. Over the past decade, several techniques have been used to remove atmospheric effects from AVIRIS data for the derivation of surface reflectance spectra. An operational atmosphere removal algorithm (ATREM), which is based on theoretical modeling of atmospheric absorption and scattering effects, has been developed and updated for deriving surface reflectance spectra from AVIRIS data. Due to small errors in assumed wavelengths and errors in line parameters compiled on the HITRAN database, small spikes (particularly near the centers of the 0.94- and 1.14-micron water vapor bands) are present in this spectrum. Similar small spikes are systematically present in entire ATREM output cubes. These spikes have distracted geologists who are interested in studying surface mineral features. A method based on the "global" fitting of spectra with low order polynomials or other functions for removing these weak spikes has recently been developed by Boardman (this volume). In this paper, we describe another technique, which fits spectra "locally" based on cubic spline smoothing, for quick post processing of ATREM apparent reflectance spectra derived from AVIRIS data. Results from our analysis of AVIRIS data acquired over Cuprite mining district in Nevada in June of 1995 are given. Comparisons between our smoothed spectra and those derived with the empirical line method are presented.

Innovative spectrophotometric methods for simultaneous estimation of the novel two-drug combination: Sacubitril/Valsartan through two manipulation approaches and a comparative statistical study

NASA Astrophysics Data System (ADS)

Eissa, Maya S.; Abou Al Alamein, Amal M.

2018-03-01

Different innovative spectrophotometric methods were introduced for the first time for simultaneous quantification of sacubitril/valsartan in their binary mixture and in their combined dosage form without prior separation through two manipulation approaches. These approaches were developed and based either on two wavelength selection in zero-order absorption spectra namely; dual wavelength method (DWL) at 226 nm and 275 nm for valsartan, induced dual wavelength method (IDW) at 226 nm and 254 nm for sacubitril and advanced absorbance subtraction (AAS) based on their iso-absorptive point at 246 nm (λiso) and 261 nm (sacubitril shows equal absorbance values at the two selected wavelengths) or on ratio spectra using their normalized spectra namely; ratio difference spectrophotometric method (RD) at 225 nm and 264 nm for both of them in their ratio spectra, first derivative of ratio spectra (DR1) at 232 nm for valsartan and 239 nm for sacubitril and mean centering of ratio spectra (MCR) at 260 nm for both of them. Both sacubitril and valsartan showed linearity upon application of these methods in the range of 2.5-25.0 μg/mL. The developed spectrophotmetric methods were successfully applied to the analysis of their combined tablet dosage form ENTRESTO™. The adopted spectrophotometric methods were also validated according to ICH guidelines. The results obtained from the proposed methods were statistically compared to a reported HPLC method using Student t-test, F-test and a comparative study was also developed with one-way ANOVA, showing no statistical difference in accordance to precision and accuracy.

Visible Spectroscopic Observation Of Asteroid 162173 (1999ju3) With The Gemini-s Telescope

NASA Astrophysics Data System (ADS)

Sugita, Seiji; Kuroda, D.; Kameda, S.; Hasegawa, S.; Kamata, S.; Abe, M.; Ishiguro, M.; Takato, N.; Yoshikawa, M.

2012-10-01

Asteroid 162173 (1999JU3; hereafter JU3) is the target of the Hayabusa-2 mission. Its visible reflectance spectra have been observed a few times [1,2], and obtained spectra exhibit a wide variety of spectral patterns ranging from a spectra with absorption in the UV region (May 1999) to a flat spectrum with a faint broad absorption centered around 0.6 microns (September 2007) and that with UV absorption and strong broad absorption centered around 0.7 micron (July 2007). The apparent large spectral variation may be due to variegation on the asteroid surface. Such variegation would make a large influence on remote sensing strategy for Hayabusa-2 before its sampling operations. In order to better constraint the spectral properties of JU3, we conducted visible spectroscopic observations at the GEMINI-South observatory 8.1-m telescope with the GMOS instrument. We could obtain three different sets of data in June and July 2012. Although the JU3 rotation phases of two of the observation are close to each other, the other is about 120 degrees away from the two. Our preliminary analyses indicate that these three spectra are slightly reddish but generally flat across the observed wavelength range (0.47 - 0.89 microns). The observed flat spectra are most similar to the spectrum obtained in September 2007, which probably has the highest signal-to-noise ratio among the previous three spectra. This result suggests that material with a flat spectrum probably covers a dominant proportion of the JU3 surface and that the other two types of previously obtained spectra may not cover a very large fraction of the JU3 surface. [1] Binzel, R. P. et al. (2001) Icarus, 151, 139-149; [2] Vilas, F. (2008) AJ, 135, 1101-1105.

Electronic Absorption and MCD Spectra for Pd(AuPPh(3))(8)(2+), Pt(AuPPh(3))(8)(2+), and Related Platinum-Centered Gold Cluster Complexes.

PubMed

Adrowski, Michael J.; Mason, W. Roy

1997-03-26

Electronic absorption and 7.0 T magnetic circular dichroism (MCD) spectra in the UV-vis region, 1.6 to approximately 4.0 &mgr;m(-)(1) (1 &mgr;m(-)(1) = 10(4) cm(-)(1)) are reported for [Pd(AuPPh(3))(8)](NO(3))(2) and [Pt(AuPPh(3))(8)](NO(3))(2) in acetonitrile solutions at room temperature. The MCD spectra are better resolved than the absorption spectra and consist of both A and B terms. The spectra are interpreted in terms of D(4)(d)() skeletal geometry and MO's that are approximated by 5s and 6s orbitals for Pd and Pt/Au atoms, respectively. The lowest energy excited configurations and states are attributed to intraframework (IF) Au(8)(2+) transitions. Evidence is also presented for Pt 5d --> Au 6s transitions in the MCD spectra for Pt(AuPPh(3))(8)(2+). Acetonitrile solution absorption and MCD spectra for the related Pt-centered cluster complexes [Pt(CO)(AuPPh(3))(8)](NO(3))(2), [Pt(AuP(p-tolyl)(3))(8)](NO(3))(2), [Pt(CuCl)(AuPPh(3))(8)](NO(3))(2), [Pt(AgNO(3))(AuPPh(3))(8)](NO(3))(2), [Pt(Hg)(2)(AuPPh(3))(8)](NO(3))(2), [Pt(HgCl)(2)(AuPPh(3))(8)](BF(4))(2), and [Pt(HgNO(3))(2)(AuPPh(3))(8)](BF(4))(2) are also reported and interpreted within the context of the model developed for the M(AuPPh(3))(8)(2+) complexes.

Decomposition of the fluorescence spectra of two FAD molecules in electron-transferring flavoprotein from Megasphaera elsdenii.

PubMed

Sato, Kyosuke; Nishina, Yasuzo; Shiga, Kiyoshi

2013-07-01

Electron-transferring flavoprotein (ETF) from Megasphaera elsdenii contains two FAD molecules, FAD-1 and FAD-2. FAD-2 shows an unusual absorption spectrum with a 400-nm peak. In contrast, ETFs from other sources such as pig contain one FAD and one AMP with the FAD showing a typical flavin absorption spectrum with 380- and 440-nm peaks. It is presumed that FAD-2 is the counterpart of the FAD in other ETFs. In this study, the FAD-1 and FAD-2 fluorescence spectra were determined by titration of FAD-1-bound ETF with FAD using excitation-emission matrix (EEM) fluorescence spectroscopy. The EEM data were globally analysed, and the FAD fluorescence spectra were calculated from the principal components using their respective absorption spectra. The FAD-2 fluorescence spectrum was different from that of pig ETF, which is more intense and blue-shifted. AMP-free pig ETF in acidic solution, which has a comparable absorption spectrum to FAD-2, also had a similar fluorescence spectrum. This result suggests that FAD-2 in M. elsdenii ETF and the FAD in acidic AMP-free pig ETF share a common microenvironment. A review of published ETF fluorescence spectra led to the speculation that the majority of ETF molecules in solution are in the conformation depicted by the crystal structure.

THERMAL ABSORPTION AS THE CAUSE OF GIGAHERTZ-PEAKED SPECTRA IN PULSARS AND MAGNETARS

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

Lewandowski, Wojciech; Rożko, Karolina; Kijak, Jarosław

2015-07-20

We present a model that explains the observed deviation of the spectra of some pulsars and magnetars from the power-law spectra that are seen in the bulk of the pulsar population. Our model is based on the assumption that the observed variety of pulsar spectra can be naturally explained by the thermal free–free absorption that takes place in the surroundings of the pulsars. In this context, the variety of the pulsar spectra can be explained according to the shape, density, and temperature of the absorbing media and the optical path of the line of sight across it. We have putmore » specific emphasis on the case of the radio magnetar SGR J1745–2900 (also known as the Sgr A* magnetar), modeling the rapid variations of the pulsar spectrum after the outburst of 2013 April as due to the free–free absorption of the radio emission in the electron material ejected during the magnetar outburst. The ejecta expands with time and consequently the absorption rate decreases and the shape of the spectrum changes in such a way that the peak frequency shifts toward the lower radio frequencies. In the hypothesis of an absorbing medium, we also discuss the similarity between the spectral behavior of the binary pulsar B1259–63 and the spectral peculiarities of isolated pulsars.« less

Tunable absorption resonances in the ultraviolet for InP nanowire arrays.

PubMed

Aghaeipour, Mahtab; Anttu, Nicklas; Nylund, Gustav; Samuelson, Lars; Lehmann, Sebastian; Pistol, Mats-Erik

2014-11-17

The ability to tune the photon absorptance spectrum is an attracting way of tailoring the response of devices like photodetectors and solar cells. Here, we measure the reflectance spectra of InP substrates patterned with arrays of vertically standing InP nanowires. Using the reflectance spectra, we calculate and analyze the corresponding absorptance spectra of the nanowires. We show that we can tune absorption resonances for the nanowire arrays into the ultraviolet by decreasing the diameter of the nanowires. When we compare our measurements with electromagnetic modeling, we generally find good agreement. Interestingly, the remaining differences between modeled and measured spectra are attributed to a crystal-phase dependence in the refractive index of InP. Specifically, we find indication of significant differences in the refractive index between the modeled zinc-blende InP nanowires and the measured wurtzite InP nanowires in the ultraviolet. We believe that such crystal-phase dependent differences in the refractive index affect the possibility to excite optical resonances in the large wavelength range of 345 < λ < 390 nm. To support this claim, we investigated how resonances in nanostructures can be shifted in wavelength by geometrical tuning. We find that dispersion in the refractive index can dominate over geometrical tuning and stop the possibility for such shifting. Our results open the door for using crystal-phase engineering to optimize the absorption in InP nanowire-based solar cells and photodetectors.

Determining CDOM Absorption Spectra in Diverse Coastal Environments Using a Multiple Pathlength, Liquid Core Waveguide System. Measuring the Absorption of CDOM in the Field Using a Multiple Pathlength Liquid Waveguide System

NASA Technical Reports Server (NTRS)

Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

2000-01-01

We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, a(sub CDOM), and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values (r > 0.99) and showed a linear response across all four pathlengths. Values of a(sub CDOM) measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of a(sub CDOM) for MPLCW measurements was 0.002 - 231.5/m. At low CDOM concentrations (a(sub 370) < 0.1/m) spectrophotometric a(sub CDOM) were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples. The maximum deviation in replicate MPLCW spectra was less than 0.001 absorbance units. The portability, sampling, and optical characteristics of a MPLCW system provide significant enhancements for routine CDOM absorption measurements in a broad range of natural waters.

Picosecond absorption spectroscopy of self-trapped excitons and transient Ce states in LaBr3 and LaBr3:Ce

NASA Astrophysics Data System (ADS)

Li, Peiyun; Gridin, Sergii; Ucer, K. Burak; Williams, Richard T.; Menge, Peter R.

2018-04-01

Picosecond time-resolved optical absorption spectra induced by two-photon interband excitation of LaBr3 are reported. The spectra are similar in general characteristics to self-trapped exciton (STE) absorption previously measured in alkali halides and alkaline-earth halides. A broad ultraviolet absorption band results from excitation of the self-trapped hole within the STE. A series of infrared and red-visible bands results from excitation of the bound outer electron within the STE similar to bands found in alkali halides corresponding to different degrees of "off-center" relaxation. Induced absorption in cerium-doped LaBr3 after band-gap excitation of the host exhibits similar STE spectra, except it decays faster on the tens-of-picoseconds scale in proportion to the Ce concentration. This is attributed to dipole-dipole energy transfer from STE to Ce3 + dopant ions. The absorption spectra were also measured after direct excitation of the Ce3 + ions with sufficient intensity to drive two- and three-photon resonantly enhanced excitation. In this case, the spectrum attributed to STEs created adjacent to Ce3 + ions decays in 1 ps suggesting dipole-dipole transfer from the nearest-neighbor separation. A transient absorption band at 2.1 eV growing with Ce concentration is found and attributed to a charge-transfer excitation of the Ce3 +* excited state responsible for scintillation in LaBr3:Ce crystals. This study concludes that the energy transport from host to activator responsible for the scintillation of LaBr3:Ce proceeds by STE creation and dipole-dipole transfer more than by sequential trapping of holes and electrons on Ce3 + ions.

Optical band gap studies on lithium aluminum silicate glasses doped with Cr3+ ions

NASA Astrophysics Data System (ADS)

El-Diasty, Fouad; Abdel Wahab, Fathy A.; Abdel-Baki, Manal

2006-11-01

Lithium aluminum silicate glass system (LAS) implanted with chromium ions is prepared. The reflectance and transmittance measurements are used to determine the dispersion of absorption coefficient. The optical data are explained in terms of the different oxidation states adopted by the chromium ions into the glass network. It is found that the oxidation state of the chromium depends on its concentration. Across a wide spectral range, 0.2-1.6μm, analysis of the fundamental absorption edge provides values for the average energy band gaps for allowed direct and indirect transitions. The optical absorption coefficient just below the absorption edge varies exponentially with photon energy indicating the presence of Urbach's tail. Such tail is decreased with the increase of the chromium dopant. From the analysis of the optical absorption data, the absorption peak at ground state exciton energy, the absorption at band gap, and the free exciton binding energy are determined. The extinction coefficient data are used to determine the Fermi energy level of the studied glasses. The metallization criterion is obtained and discussed exploring the nature of the glasses. The measured IR spectra of the different glasses are used to throw some light on the optical properties of the present glasses correlating them with their structure and composition.

Optical Absorption Spectra of Nuclear Filters Modified by Deposition of Silver Nano- and Microparticles

NASA Astrophysics Data System (ADS)

Smolyanskii, A. S.; Kozlova, N. V.; Zheltova, A. V.; Aksyutina, A. S.; Shvedov, A. S.; Lakeev, S. G.

2015-07-01

Light scattering and interference patterns are studied in the optical absorption spectra of nuclear filters based on polyethylene terephthalate fi lms modifi ed by dry aerosol deposition of silver nano- and microparticles. Surface plasmon polaritons and localized plasmons formed by the passage of light through porous silver films are found to have an effect on the diffraction and interference modes. The thickness of silver nano- and microparticle coatings on the surface of the nuclear fi lters was determined from the shift in the interference patterns in the optical absorption spectra of the modified nuclear filters relative to the original nuclear filters. A correlation was found between the estimated coating thickness and the average surface roughness of the nuclear filters modified by layers of silver nano- and microparticles.

FIRST ULTRAVIOLET REFLECTANCE SPECTRA OF PLUTO AND CHARON BY THE HUBBLE SPACE TELESCOPE COSMIC ORIGINS SPECTROGRAPH: DETECTION OF ABSORPTION FEATURES AND EVIDENCE FOR TEMPORAL CHANGE

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

Stern, S. A.; Spencer, J. R.; Shinn, A.

We have observed the mid-UV spectra of both Pluto and its large satellite, Charon, at two rotational epochs using the Hubble Space Telescope (HST) Cosmic Origins Spectrograph (COS) in 2010. These are the first HST/COS measurements of Pluto and Charon. Here we describe the observations and our reduction of them, and present the albedo spectra, average mid-UV albedos, and albedo slopes we derive from these data. These data reveal evidence for a strong absorption feature in the mid-UV spectrum of Pluto; evidence for temporal change in Pluto's spectrum since the 1990s is reported, and indirect evidence for a near-UV spectralmore » absorption on Charon is also reported.« less

Infrared absorption spectra of metal carbides, nitrides and sulfides

NASA Technical Reports Server (NTRS)

Kammori, O.; Sato, K.; Kurosawa, F.

1981-01-01

The infrared absorption spectra of 12 kinds of metal carbides, 11 kinds of nitrides, and 7 kinds of sulfides, a total of 30 materials, were measured and the application of the infrared spectra of these materials to analytical chemistry was discussed. The measurements were done in the frequency (wave length) range of (1400 to 400/cm (7 to 25 mu). The carbides Al4C3, B4C, the nitrides AlN, BN, Si3N4, WB, and the sulfides Al2S3, FeS2, MnS, NiS and PbS were noted to have specific absorptions in the measured region. The sensitivity of Boron nitride was especially good and could be detected at 2 to 3 micrograms in 300 mg of potassium bromide.

[Seasonal changes of optical absorption properties of river and lake in East Liaohe River basin, Northeast China].

PubMed

Song, Yan Yan; Su, Dong Hui; Shao, Tian Tian

2017-06-18

The absorption characteristics of optically active constituents (OACs) in water column are important optical properties and basic parameters of establishing the inverse analysis model. Comparative analyses about seasonal variability of the optical absorption characteristics (phytoplankton, non-algal particles and chromophoric dissolved organic matter absorption characteristics) and water quality status of East Liaohe River basin were conducted based on the water samples in Erlong-hu Reservoir collected in June, September and October of 2011 and samples in East Liaohe River in October of 2012. The results demonstrated that the eutrophication status of Erlonghu Reservoir was lower in June, eutrophic in September and moderately eutrophic in October. Some of the sampling points of the East Liaohe River belonged to the middle trophic level and the other part belonged to the eutrophic level. The absorption coefficient of each component of water increased with increasing nutrient level. Besides, the absorption spectra of total suspended particulate of Erlonghu Reservoir in June and October were similar to that of non-algal particles, and chromophoric dissolved organic matter (CDOM) contributed most to the total absorption of water. The absorption spectra of total suspended particulate matter in September were similar to that of phytoplankton and phytoplankton was the dominant contributor to the total absorption. For samples of Erlonghu Reservoir in June and September, a ph (440) and total phosphorus (TP) were correlated closely with each other. Significant correlation between a ph (440) and dissolved organic carbon (DOC) of Erlonghu Reservoir in June was observed, while a d (440) was only correlated with Chla. There were positive correlations between a ph (675) and Chla, Carlson index (TLI) in Erlonghu Reservoir (September) and East Liaohe River. Obvious differences of water optical properties were found between river and lake located in the East Liaohe River basin as follows: There were two types of phytoplankton spectra curves of East Liaohe River and the contribution rates of different components varied greatly from sites to sites; Phytoplankton dominated spectral absorption in waters with high nutrition level (Erlonghu Reservoir in September and the East Liaohe River) while CDOM and the particles were both the main components for Erlonghu Reservoir in June and October; CDOM was composed of large-size molecules in waters of Erlonghu Reservoir in June and in the East Liaohe River in October and mainly of small-size molecules in Erlonghu Reservoir in September and October.

Synthesis and investigation of various properties of a novel series of nonlinear optical (NLO) chromophores bearing dicyanovinyl (DCV) moiety

NASA Astrophysics Data System (ADS)

Seferoğlu, Nurgul; Bayrak, Yasmina; Yalçın, Ergin; Seferoğlu, Zeynel

2017-12-01

A series of new nonlinear optic (NLO) chromophores containing a dimethine (vinyl) as π-bridge and electron acceptor dicyanomethine and different electron-donating groups and heterocyclic rings were synthesized. The structures of synthesized dyes were characterized by Fourier Transform Infrared (FTIR), proton and carbon nuclear magnetic resonance (1H/13C NMR) and mass spectrometry. Their electronic absorption spectra were evaluated in MeOH, THF and DCM. The absorption maxima exhibited little bathochromic shifts for each dye with the increasing dielectric constants of the solvents. The synthesized dyes can absorb in the range of 354-506 nm. The analysis of the electronic spectra showed that the dyes having electron-donating groups or heterocyclic rings showed significant changes relative to the model dye which has no substituent on the phenyl ring. In addition, the absorption maxima moved to the longest wavelength for dye containing N,N-dibutylamino substituent. Experimental absorption wavelengths for the compounds were found to be in good agreement with those predicted using the Time-Dependent Density Functional Theory (TD-DFT) [B3LYP/6-311 + g(d,p)]. Furthermore, the second order NLO responses of the dyes were calculated using density functional theory (DFT) calculations. The study reveals that the synthesized chromophores have large first hyperpolarizability (β) values, hence they may have potential applications in the development of NLO materials. For determination of the thermal behaviors of the compounds, thermogravimetric analysis (TGA) were done. The result showed that all the chromophores exhibited good thermal stabilities with the decomposition temperatures (Td) greater than 260 °C.

Spectroscopy of PAHs with carbon side chains

NASA Astrophysics Data System (ADS)

Rouille, G.; Steglich, M.; Carpentier, Y.; Huisken, F.; Henning, T.

2011-05-01

The presence of polycyclic aromatic hydrocarbons (PAHs) in space has been inferred ever since sp ecific infrared emission bands were interpreted as their collective fingerprint. In parallel, it has been admitted that the famous diffuse interstellar bands (DIBs), which are absorption features observed in the visible wavelength range, are bands belonging to the electronic spectra of free-flying interstellar molecules yet to be identified. As neutral PAHs of medium and large sizes exhibit absorption bands in the range where the DIBs are found, these molecules, which also fulfill other criteria, have been proposed as potential carriers. Studies of small PAHs in solutions have shown that adding an ethynyl side chain (--CCH) to their structure causes their electronic transitions to shift toward longer wavelengths. This fact, added to the observations of interstellar polyynyl radicals, motivated our current research project on PAHs carrying polyynyl side chains. In a first stage, we are measuring the electronic spectra of small PAHs and of their ethynyl and butadiynyl (--CCCCH) derivatives at cryogenic temperatures in rare gas matrices. Then, measurements will be carried out in supersonic jets, providing us with spectra obtained under conditions relevant to the study of free-flying interstellar molecules. The results of IR absorption measurements will be included in our set of new data. As a complement to our laboratory study on the substituted PAHs, quantum chemical calculations are carried out to interprete and simulate their IR and vibronic spectra. We use the density functional theory approach and its time-dependent extension for calculating the electronic ground states and the electronically excited states, respectively. Through the analysis of the new data, it will be determined whether PAHs carrying polyynyl side chains can play a role in interstellar phenomena. The latest results of this on-going project will be presented.

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.

A Comparison of Analytical and Data Preprocessing Methods for Spectral Fingerprinting

PubMed Central

LUTHRIA, DEVANAND L.; MUKHOPADHYAY, SUDARSAN; LIN, LONG-ZE; HARNLY, JAMES M.

2013-01-01

Spectral fingerprinting, as a method of discriminating between plant cultivars and growing treatments for a common set of broccoli samples, was compared for six analytical instruments. Spectra were acquired for finely powdered solid samples using Fourier transform infrared (FT-IR) and Fourier transform near-infrared (NIR) spectrometry. Spectra were also acquired for unfractionated aqueous methanol extracts of the powders using molecular absorption in the ultraviolet (UV) and visible (VIS) regions and mass spectrometry with negative (MS−) and positive (MS+) ionization. The spectra were analyzed using nested one-way analysis of variance (ANOVA) and principal component analysis (PCA) to statistically evaluate the quality of discrimination. All six methods showed statistically significant differences between the cultivars and treatments. The significance of the statistical tests was improved by the judicious selection of spectral regions (IR and NIR), masses (MS+ and MS−), and derivatives (IR, NIR, UV, and VIS). PMID:21352644