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Sample records for infrared spectra index

  1. Infrared refractive index dispersion of PMMA spheres from synchrotron extinction spectra

    CERN Document Server

    Blümel, R; Lukacs, R; Kohler, A

    2016-01-01

    We performed high-resolution Fourier-transform infrared (FTIR) spectroscopy of a polymethyl methacrylate (PMMA) sphere of unknown size in the Mie scattering region. Apart from a slow, oscillatory structure (wiggles), which is due to an interference effect, the measured FTIR extinction spectrum exhibits a ripple structure, which is due to electromagnetic resonances. We fully characterize the underlying electromagnetic mode structure of the spectrum by assigning two mode numbers to each of the ripples in the measured spectrum. We show that analyzing the ripple structure in the spectrum in the wavenumber region from about $3000\\,$cm$^{-1}$ to $8000\\,$cm$^{-1}$ allows us to both determine the unknown radius of the sphere and the PMMA index of refraction, which shows a strong frequency dependence in this near-infrared spectral region. While in this paper we focus on examining a PMMA sphere as an example, our method of determining the refractive index and its dispersion from synchrotron infrared extinction spectra ...

  2. Infrared Spectra, Index of Refraction, and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

    Science.gov (United States)

    Moore, Marla; Ferrante, Robert; Moore, William; Hudson, Reggie

    2010-01-01

    Spectra and optical constants of nitrite ices known or suspected to be in Titan's atmosphere are presented from 2.5 to 200 microns (4000 to 50 per cm ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied include: HCN, hydrogen cyanide; C2N2, cyanogen; CH3CN, acetonitrile; C 2H5CN, propionitrile; and HC3N, cyanoacetylene. For each of these molecules we report new measurements of the index of refraction, n, determined in both the amorphous- and crystallinephase at 670 nm. Spectra were measured and optical constants were calculated for each nitrite at a variety of temperatures including 20, 35, 50, 75, 95, and 110 K, in the amorphous- and crystalline-phase. This laboratory effort uses a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference is used to measure film thickness during condensation onto a transparent cold window attached to the tail section of a closed-cycle helium cryostat. Optical constants, real (n) and imaginary (k) refractive indices, are determined using Kramers-Kronig (K-K) analysis. Our calculation reproduces the complete spectrum, including all interference effects. Index of refraction measurements are made in a separate dedicated FTIR spectrometer where interference deposit fringes are measured using two 670 nm lasers at different angles to the ice substrate. A survey of these new measurements will be presented along with a discussion of their validation, errors, and application to Titan data.

  3. Refractive Index and Fourier Transform Infrared Spectra of Virgin Coconut Oil and Virgin Olive Oil

    Directory of Open Access Journals (Sweden)

    W. M.M. Yunus

    2009-01-01

    Full Text Available This study presents the refractive index and FTIR spectra of virgin coconut oil and virgin olive oil that have been measured in the wavelength range from 491.0-667.8 nm. The measurement of refractive index was carried out using a minimum deviation method while the IR transmission ranging from 600-4000 cm-1 was measured using FTIR spectrometer respectively. The measurements were done at room temperature and the dispersion equations for the studied samples were verified and the Cauchy constants were obtained by fitting the experimental data to the Cauchy formula. For both, refractive index and Cauchy constants, the value obtained are higher in virgin olive oil as compared to virgin coconut oil. A similar result for FTIR absorption spectrum was also observed where the five important peaks explaining the stretching absorption due to aldehyde (C = O and esters (C-O, bending absorption (methylene (CH2 and methyl (CH3 groups and double bond absorptions (C = O were strong in virgin olive oil.

  4. Synthetic infrared spectra.

    Science.gov (United States)

    Sinclair, M B; Butler, M A; Kravitz, S H; Zubrzycki, W J; Ricco, A J

    1997-07-01

    We have designed, microfabricated, and characterized a diffractive optical element that reproduces the infrared spectrum of HF from 3600 to 4300 cm(-1) . The reflection-mode diffractive optic consists of 4096 lines, each 4.5mum wide, at 16 discrete depths relative to the substrate from 0 to 1.2 mum and was fabricated upon a silicon wafer by anisotropic reactive ion-beam etching in a four-mask-level process. We envisage the use of diffractive optical elements of this type as the basis for a new class of miniaturized, remote chemical sensor systems based on correlation spectroscopy.

  5. Infrared Spectra of Polycyclic Aromatic Hydrocarbons (PAHs)

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Bakes, E. L. O.

    2000-01-01

    We have computed the synthetic infrared spectra of some polycyclic aromatic hydrocarbons containing up to 54 carbon atoms. The species studied include ovalene, circumcoronene, dicoronylene, and hexabenzocoronene. We report spectra for anions, neutrals, cations, and multiply charged cations.

  6. Rotational structure in molecular infrared spectra

    CERN Document Server

    di Lauro, Carlo

    2013-01-01

    Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in ma

  7. Infrared spectra of mineral species

    CERN Document Server

    Chukanov, Nikita V

    2014-01-01

    This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

  8. Oxidation of carbynes: signatures in infrared spectra

    NARCIS (Netherlands)

    Cinquanta, Eugenio; Manini, Nicola; Ravagnan, Luca; Caramella, Lucia; Onida, Giovanni; Milani, Paolo; Rudolf, Petra

    2014-01-01

    We report and solidly interpret the infrared spectrum of both pristine and oxidized carbynes embedded in a pure-carbon matrix. The spectra probe separately the effects of oxidation on sp- and on sp 2-hybridized carbon, and provide information on the stability of the different structures in an

  9. Infrared spectra of silica polymorphs

    Science.gov (United States)

    Koike, C.; Noguchi, R.; Chihara, H.; Suto, H.; Ohtaka, O.; Imai, Y.; Matsumoto, T.; Tsuchiyama, A.

    The existence of silica within several debris disks has been suggested. We investigate the annealing conditions of α-cristobalite, and further prepare various types of silica, including α-cristobalite, α-quartz, coesite, stishovite, and fused quartz, which are natural, synthetic or commercial samples. We compare the results to previous studies and find that α-cristobalite synthesized at higher temperature than annealed silica. The interesting result of features similar to those of forsterite should be highlighted, where αcristobalite and coesite showed similar peaks at 16, 33, and 69 μm as forsterite. The 69 μm band for αcristobalite is especially very broad and strong, and shifts largely to a shorter wavelengths under cooling to low temperatures. The band for coesite, however, is very sharp, and shifts only a small amount to longer wavelengths under cooling to low temperatures. The peak positions of 16 and 69-μm band due to α-cristobalite can become index for temperature of silica dust. We discuss the possibility of silica detection around debris disks.

  10. Mid-infrared spectra of comet nuclei

    CERN Document Server

    Kelley, Michael S P; Gehrz, Robert D; Reach, William T; Harker, David E

    2016-01-01

    Jovian Trojan D-type asteroids have mid-infrared emissivity features strikingly similar to comet comae, suggesting that they have the same compositions and that the surfaces of the Trojans are highly porous. However, a direct comparison between a comet and asteroid surface has not been possible due to the paucity of spectra of comet nuclei at mid-infrared wavelengths. We present 5-35 {\\mu}m thermal emission spectra of comets 10P/Tempel 2, and 49P/Arend-Rigaux observed with the Infrared Spectrograph on the Spitzer Space Telescope. Our analysis suggests the spectra are dominated by the comet nucleus. We fit each spectrum with the near-Earth asteroid thermal model (NEATM) and find sizes in agreement with previous values. However, the NEATM beaming parameters of the nuclei, 0.74 to 0.83, are systematically lower than the Jupiter-family comet population mean of 1.03+/-0.11, derived from 16- and 22-{\\mu}m photometry. When the spectra are normalized by the NEATM model, a weak 10-{\\mu}m silicate plateau is evident, w...

  11. Mid-infrared spectra of comet nuclei

    Science.gov (United States)

    Kelley, Michael S. P.; Woodward, Charles E.; Gehrz, Robert D.; Reach, William T.; Harker, David E.

    2017-03-01

    Comet nuclei and D-type asteroids have several similarities at optical and near-IR wavelengths, including near-featureless red reflectance spectra, and low albedos. Mineral identifications based on these characteristics are fraught with degeneracies, although some general trends can be identified. In contrast, spectral emissivity features in the mid-infrared provide important compositional information that might not otherwise be achievable. Jovian Trojan D-type asteroids have emissivity features strikingly similar to comet comae, suggesting that they have the same compositions and that the surfaces of the Trojans are highly porous. However, a direct comparison between a comet and asteroid surface has not been possible due to the paucity of spectra of comet nuclei at mid-infrared wavelengths. We present 5-35 μm thermal emission spectra of comets 10P/Tempel 2, and 49P/Arend-Rigaux observed with the Infrared Spectrograph on the Spitzer Space Telescope. Our analysis reveals no evidence for a coma or tail at the time of observation, suggesting the spectra are dominated by the comet nucleus. We fit each spectrum with the near-Earth asteroid thermal model (NEATM) and find sizes in agreement with previous values. However, the NEATM beaming parameters of the nuclei, 0.74-0.83, are systematically lower than the Jupiter-family comet population mean of 1.03 ± 0.11, derived from 16- and 22-μm photometry. We suggest this may be either an artifact of the spectral reduction, or the consequence of an emissivity low near 16 μm. When the spectra are normalized by the NEATM model, a weak 10-μm silicate plateau is evident, with a shape similar to those seen in mid-infrared spectra of D-type asteroids. A silicate plateau is also evident in previously published Spitzer spectra of the nucleus of comet 9P/Tempel 1. We compare, in detail, these comet nucleus emission features to those seen in spectra of the Jovian Trojan D-types (624) Hektor, (911) Agamemnon, and (1172) Aneas, as well

  12. Infrared spectra of FHF - in alkali halides

    Science.gov (United States)

    Chunnilall, C. J.; Sherman, W. F.

    1982-03-01

    The bifluoride ion, FHF -, has been substitutionally isolated within single crystal samples of several different alkali halides. Infrared spectra of these crystals have been studied for sample temperatures down to 8K when half-bandwidths of less than 1 cm -1 have been observed. (Note that at room temperature ν 3 is observed to have a half-bandwidth of about 40 cm -1). The frequency shifts and half-bandwidth changes caused by cooling are considered together with the frequency shifts caused by pressures up to 10 k bar. The low temperature spectra clearly indicate that FHF - is a linear symmetrical ion when substitutionally isolated within alkali halides of either the NaCl or CsCl structure.

  13. RADLite: Raytracer for infrared line spectra

    Science.gov (United States)

    Pontoppidan, Klaus; Dullemond, Kees

    2013-08-01

    RADLite is a raytracer that is optimized for producing infrared line spectra and images from axisymmetric density structures, originally developed to function on top of the dust radiative transfer code RADMC. RADLite can consistently deal with a wide range of velocity gradients, such as those typical for the inner regions of protoplanetary disks. The code is intended as a back-end for chemical and excitation codes, and can rapidly produce spectra of thousands of lines for grids of models for comparison with observations. It includes functionality for simulating telescopic images for optical/IR/midIR/farIR telescopes. It takes advantage of multi-threaded CPUs and includes an escape-probability non-LTE module.

  14. Infrared Transmission Spectra for Extrasolar Giant Planets

    CERN Document Server

    Tinetti, G; Vidal-Madjar, A; Ehrenreich, D; Etangs, A L; Yung, Y

    2006-01-01

    Among the hot Jupiters that transit their parent stars known to date, the two best candidates to be observed with transmission spectroscopy in the mid-infrared (MIR) are HD189733b and HD209458b, due to their combined characteristics of planetary density, orbital parameters and parent star distance and brightness. Here we simulate transmission spectra of these two planets during their primary eclipse in the MIR, and we present sensitivity studies of the spectra to the changes of atmospheric thermal properties, molecular abundances and C/O ratios. Our model predicts that the dominant species absorbing in the MIR on hot Jupiters are water vapor and carbon monoxide, and their relative abundances are determined by the C/O ratio. Since the temperature profile plays a secondary role in the transmission spectra of hot Jupiters compared to molecular abundances, future primary eclipse observations in the MIR of those objects might give an insight on EGP atmospheric chemistry. We find here that the absorption features c...

  15. Oxidation of carbynes: Signatures in infrared spectra

    Energy Technology Data Exchange (ETDEWEB)

    Cinquanta, E., E-mail: eugenio.cinquanta@mdm.imm.cnr.it, E-mail: p.rudolf@rug.nl [CIMAINA, University of Milan, Via Celoria 16, 20133 Milano (Italy); Department of Materials Science, University of Milan Bicocca, Via Cozzi 53, 20125 Milano (Italy); Manini, N.; Caramella, L.; Onida, G. [European Theoretical Spectroscopy Facility (ETSF), Via Celoria 16, 20133 Milano (Italy); Physics Department, University of Milan, Via Celoria 16, 20133 Milano (Italy); Ravagnan, L.; Milani, P. [CIMAINA, University of Milan, Via Celoria 16, 20133 Milano (Italy); Physics Department, University of Milan, Via Celoria 16, 20133 Milano (Italy); Rudolf, P., E-mail: eugenio.cinquanta@mdm.imm.cnr.it, E-mail: p.rudolf@rug.nl [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen (Netherlands)

    2014-06-28

    We report and solidly interpret the infrared spectrum of both pristine and oxidized carbynes embedded in a pure-carbon matrix. The spectra probe separately the effects of oxidation on sp- and on sp{sup 2}-hybridized carbon, and provide information on the stability of the different structures in an oxidizing atmosphere. The final products are mostly short end-oxidized carbynes anchored with a double bond to sp{sup 2} fragments, plus an oxidized sp{sup 2} amorphous matrix. Our results have important implications for the realization of carbyne-based nano-electronics devices and highlight the active participation of carbynes in astrochemical reactions where they act as carbon source for the promotion of more complex organic species.

  16. Polarized Matrix Infrared Spectra of Cyclopentadienone

    Science.gov (United States)

    Ormond, Thomas K.; Scheer, Adam M.; Ellison, G. Barney; Nimlos, Mark R.; Daily, John W.; Stanton, John F.

    2012-06-01

    We are developing a resistively-heated SiC μtubular reactor with a 100 μsec residence time to study the thermal cracking of biomass monomers. The decomposition products are identified by two independent techniques: 118.2 nm VUV photoionization mass spectrometry (PIMS) and matrix infrared spectroscopy. Many lignins thermally crack to produce cyclopentadienone (m/z 80) and its derivatives. Subsequent decomposition of these cyclopentadienones results in formation of substituted acetylenes which are known precursors to polycyclic aromatic hydrocarbons and soot. Due to its anitaromatic character, cyclopentadienone is highly reactive and presents an interesting spectroscopic system. Pyrolysis of {o}-phenylene sulfite (m/z 156) is a convenient precursor for cyclopentadienone. In this work we report the polarized matrix infrared absorption spectra of cyclopentadienone and d_4-cyclopentadienone. The PIMS results corroborate the thermal decomposition steps of phenylene sulfite. {Ab initio} coupled-cluster anharmonic force field calculations are used to guide the vibrational assignments. A. M. Scheer, C. Murkarakate, D. J. Robichaud, M. R. Nimlos, and G. B. Ellison J. Phys. Chem. A 115, 13381 (2011)

  17. Handbook of proton-NMR spectra and data index

    CERN Document Server

    Asahi Research Center Co, Ltd

    2013-01-01

    Handbook of Proton-NMR Spectra and Data: Index to Volumes 1-10 compiles four types of indexes used in charting the proton-NMR spectral database -Chemical Name Index, Molecular Formula Index, Substructure Index, and Chemical Shift Index. The Chemical Name Index compiles all chemical names in alphabetical order, followed by a spectrum number. When the desired organic compound cannot be found in the Chemical Name Index or its nomenclature is unclear, it becomes necessary to look for a compound by means of its molecular formula, hence the Molecular Formula Index. A unique notation system for repre

  18. Feature point descriptors: infrared and visible spectra

    National Research Council Canada - National Science Library

    Ricaurte, Pablo; Chilán, Carmen; Aguilera-Carrasco, Cristhian A; Vintimilla, Boris X; Sappa, Angel D

    2014-01-01

    This manuscript evaluates the behavior of classical feature point descriptors when they are used in images from long-wave infrared spectral band and compare them with the results obtained in the visible spectrum...

  19. The Infrared Spectra and Absorption Intensities of Amorphous Ices

    Science.gov (United States)

    Gerakines, Perry A.; Hudson, Reggie L.; Loeffler, Mark

    2016-06-01

    Our research group is carrying out new IR measurements of icy solids relevant to the outer solar system and to the interstellar medium, with an emphasis on amorphous and crystalline ices below ~ 120 K. Our goal is to update and add to the relatively meager literature on this subject and to provide electronic versions of state-of-the-art data, since the abundances of such molecules cannot be deduced without accurate reference spectra and IR band strengths. In the past year, we have focused on three of the simplest and most abundant components of interstellar and solar-system ices: methane (CH4), carbon dioxide (CO2), and methanol (CH3OH). Infrared spectra from ˜ 4500 to 500 cm-1 have been measured for each of these molecules in μm-thick films at temperatures from 10 to 120 K. All known amorphous and crystalline phases have been reproduced and, for some, presented for the first time. We also report measurements of the index of refraction at 670 nm and the mass densities for each ice phase. Comparisons are made to earlier work where possible. Electronic versions of our new results are available at http://science.gsfc.nasa.gov/691/cosmicice/ constants.html.

  20. Refractive Index of Humid Air in the Infrared: Model Fits

    CERN Document Server

    Mathar, R J

    2006-01-01

    The theory of summation of electromagnetic line transitions is used to tabulate the Taylor expansion of the refractive index of humid air over the basic independent parameters (temperature, pressure, humidity, wavelength) in five separate infrared regions from the H to the Q band at a fixed percentage of Carbon Dioxide. These are least-squares fits to raw, highly resolved spectra for a set of temperatures from 10 to 25 C, a set of pressures from 500 to 1023 hPa, and a set of relative humidities from 5 to 60%. These choices reflect the prospective application to characterize ambient air at mountain altitudes of astronomical telescopes.

  1. Low-Resolution Near-infrared Stellar Spectra Observed by the Cosmic Infrared Background Experiment (CIBER)

    Science.gov (United States)

    Kim, Min Gyu; Lee, Hyung Mok; Arai, Toshiaki; Bock, James; Cooray, Asantha; Jeong, Woong-Seob; Kim, Seong Jin; Korngut, Phillip; Lanz, Alicia; Lee, Dae Hee; Lee, Myung Gyoon; Matsumoto, Toshio; Matsuura, Shuji; Nam, Uk Won; Onishi, Yosuke; Shirahata, Mai; Smidt, Joseph; Tsumura, Kohji; Yamamura, Issei; Zemcov, Michael

    2017-02-01

    We present near-infrared (0.8–1.8 μm) spectra of 105 bright ({m}J < 10) stars observed with the low-resolution spectrometer on the rocket-borne Cosmic Infrared Background Experiment. As our observations are performed above the Earth's atmosphere, our spectra are free from telluric contamination, which makes them a unique resource for near-infrared spectral calibration. Two-Micron All-Sky Survey photometry information is used to identify cross-matched stars after reduction and extraction of the spectra. We identify the spectral types of the observed stars by comparing them with spectral templates from the Infrared Telescope Facility library. All the observed spectra are consistent with late F to M stellar spectral types, and we identify various infrared absorption lines.

  2. Infrared spectra of lunar soils. [using a Michelson interferometer

    Science.gov (United States)

    Aronson, J. R.; Emslie, A. G.; Smith, E. M.

    1979-01-01

    Measured data obtained by Michelson interferometer spectrometer were stored in a computer file and smoothed by being passed forward and backward through a digital four-pole low pass filter. Infrared spectra of the 10 lunar samples are presented in the format of brightness temperature versus frequency. The mol % of feldspar, pyroxene, olivine, ilmenite and ferromagnetic silicate in each sample is presented in tables. The reflectance spectra of ilmenite and enstatite are shown in graphs.

  3. Near Infrared Spectra of the Orion Bar

    CERN Document Server

    Marconi, A; Natta, A; Walmsley, C M; Spazio, D A S; Firenze, U; Arcetri, O A

    1997-01-01

    We have used the LONGSP spectrometer on the 1.5-m TIRGO telescope to obtain long slit spectra in the J, H, and K wavelength bands towards two positions along the Orion bar. These data have been supplemented with images made using the ARNICA camera mounted on TIRGO as well as with an ESO NTT observation carried out by Dr A. Moorwood. We detect a variety of transitions of hydrogen, helium, OI, FeII, FeIII, and H_2 . From our molecular hydrogen data, we conclude that densities are moderate (3-6 10^4 cm^-3) in the layer responsible for the molecular hydrogen emission and give no evidence for the presence of dense neutral clumps. We also find that the molecular hydrogen bar is likely to be tilted by ~10 degrees relative to the line of sight. We discuss the relative merits of several models of the structure of the bar and conclude that it may be split into two structures separated by 0.2-0.3 parsec along the line of sight. It also seems likely to us that in both structures, density increases along a line perpendicu...

  4. Infrared Spectra of Anionic Cobalt-Carbon Dioxide Clusters

    Science.gov (United States)

    Knurr, Benjamin; Weber, J. Mathias

    2014-06-01

    We present infrared photodissociation spectra of Co(CO_2)_n^- ions (n = 3 - 11) in the wavenumber region 1000 - 2400 cm-1, interpreted with the aid of density functional theory calculations. The spectra show signatures of several structural motifs for the interaction of a Co atom and CO_2 ligands. The spectra are dominated by a core ion showing bidentate interaction of two CO_2 ligands forming C-Co and O-Co bonds. The prevalence of triplet vs singlet states and the charge distribution in the Co(CO_2)_2^- core ion will also be discussed.

  5. A Simulation Program for Dynamic Infrared (IR) Spectra

    Science.gov (United States)

    Zoerb, Matthew C.; Harris, Charles B.

    2013-01-01

    A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

  6. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    Energy Technology Data Exchange (ETDEWEB)

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P M.; Kleimeyer, J; Rowland, Brad; Gardner, Patrick J.

    2003-04-21

    Quantitative high resolution (0.1 cm -1) infrared spectra have been acquired for a number of pressure broadened (101.3 KPa N2), vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, nitrogen mustard (HN3), sulfur mustard (HD) and Lewisite (L).

  7. Analytic calculations of anharmonic infrared and Raman vibrational spectra.

    Science.gov (United States)

    Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth

    2016-02-07

    Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic corrections to the Raman intensities, this involves the calculation of fifth-order energy derivatives-that is, the third-order geometric derivatives of the frequency-dependent polarizability. The approach is applicable to both Hartree-Fock and Kohn-Sham density functional theory. Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands that are observed in the experimental spectra. For the major features of the spectra, the inclusion of anharmonicities in the calculation of the vibrational frequencies is more important than anharmonic effects in the calculated infrared and Raman intensities. Using methanimine as a trial system, we demonstrate that the analytic approach avoids errors in the calculated spectra that may arise if numerical differentiation schemes are used.

  8. A spectrograph for studying pulsed infrared laser spectra

    Energy Technology Data Exchange (ETDEWEB)

    Gorlin, G.B.; Filippov, V.N.; Komissarova, I.I.; Ostrobskii, U.I.; Ostrovskaya, G.V.; Paritskii, L.G.; Shevova, E.N.

    1982-01-01

    A spectrograph used to record the pulsed infrared spectra in a wavelength range which exceeds the sensitivity limits of standard photographic materials is described. The spectrograph is built using a standard scheme with mirror optics (f = 60 centimeters) and a diffraction grating 50 lines per millimeter. The recording process involves exposing the photomaterial to a pulsed emission source which is synchronized with a reference infrared emission source created using a purple relief photomaterial. The recording sensitivity is 10exp-2 joules per square centimeter. An interlaced pulsed CO2 laser emission spectrum is derived using the spectrograph.

  9. Near Infrared Spectra of SAGE LMC AGB Stars

    Science.gov (United States)

    Blum, Robert D.; Volk, K.; Srinivasan, S.

    2011-01-01

    We present K-band spectra of a sample of Spitzer SAGE LMC sources obtained on the 4-m SOAR telescope in Chile. The near infrared spectral classifications are compared to classifications from Spitzer IRS spectra of the same sources and to the original SAGE IRAC and MIPS photometric classifications. The SOAR Telescope is a joint project of: Conselho Nacional de Pesquisas Cientficas e Tecnolgicas CNPq-Brazil, The University of North Carolina at Chapel Hill, Michigan State University, and NOAO (which is run by the Association of Universities for Research in Astronomy on behalf of the National Science Foundation).

  10. Infrared spectra of zinc doped lead borate glasses

    Indian Academy of Sciences (India)

    S G Motke; S P Yawale; S S Yawale

    2002-02-01

    The infrared spectra of zinc-doped lead borate glasses (10–30 mol% ZnO) were measured over a continuous spectral range (400–4000 cm–1) in an attempt to study their structure systematically. No boroxol ring formation was observed in the structure of these glasses. The formation of Zn in tetrahedral coordination was not observed. The conversion of three-fold to four-fold coordinated boron took place.

  11. Infrared absorption spectra of human malignant tumor tissues

    Science.gov (United States)

    Skornyakov, I. V.; Tolstorozhev, G. B.; Butra, V. A.

    2008-05-01

    We used infrared spectroscopy methods to study the molecular structure of tissues from human organs removed during surgery. The IR spectra of the surgical material from breast, thyroid, and lung are compared with data from histological examination. We show that in malignant neoplasms, a change occurs in the hydrogen bonds of protein macromolecules found in the tissue of the studied organs. We identify the spectral signs of malignant pathology.

  12. Infrared spectra of protonated uracil, thymine and cytosine.

    Science.gov (United States)

    Salpin, Jean-Yves; Guillaumont, Sébastien; Tortajada, Jeanine; MacAleese, Luke; Lemaire, Joël; Maitre, Philippe

    2007-10-22

    The gas-phase structures of protonated uracil, thymine, and cytosine are probed by using mid-infrared multiple-photon dissociation (IRMPD) spectroscopy performed at the Free Electron Laser facility of the Centre Laser Infrarouge d'Orsay (CLIO), France. Experimental infrared (IR) spectra are recorded for ions that were generated by electrospray ionization, isolated, and then irradiated in a quadrupole ion trap; the results are compared to the calculated infrared absorption spectra of the different low-lying isomers (computed at the B3LYP/6-31++G(d,p) level). For each protonated base, the global energy minimum corresponds to an enolic tautomer, whose infrared absorption spectrum matched very well with the experimental IRMPD spectrum, with the exception of a very weak IRMPD signal observed at about 1800 cm(-1) in the case of the three protonated bases. This signal is likely to be the signature of the second-energy-lying oxo tautomer. We thus conclude that within our experimental conditions, two tautomeric ions are formed which coexist in the quadrupole ion trap.

  13. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    Energy Technology Data Exchange (ETDEWEB)

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P. M.; Kleimeyer, J.; Rowland, Brad

    2003-08-01

    Quantitative, moderately high resolution (0.1 cm-1) infrared spectra have been acquired for a number of nitrogen broadened (1 atm N2) vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, Nitrogen Mustard (HN3), Sulfur Mustard (HD), and Lewisite (L). The spectra are acquired using a heated, flow-through White Cell1 of 5.6 meter optical path length. Each reported spectrum represents a statistical fit to Beer’s law, which allows for a rigorous calculation of uncertainty in the absorption coefficients. As part of an ongoing collaboration with the National Institute of Standards and Technology (NIST), cross-laboratory validation is a critical aspect of this work. In order to identify possible errors in the Dugway flow-through system, quantitative spectra of isopropyl alcohol from both NIST and Pacific Northwest National Laboratory (PNNL) are compared to similar data taken at Dugway proving Grounds (DPG).

  14. [Pretreatment method of near-infrared diffuse reflection spectra used for sugar content prediction of pears].

    Science.gov (United States)

    Wang, Wei-Ming; Dong, Da-Ming; Zheng, Wen-Gang; Zhao, Xian-De; Jiao, Lei-Zi; Wang, Ming-Fei

    2013-02-01

    The content of sugar is an important quality index for pears. However, the traditional sugar measurement methods are time-consuming and destructive. In the present study, the authors measured the sugar content of pears using visible and near infrared diffuse reflection spectroscopy. The pretreatment methods of multiplicative scatter correction (MSC), baseline correction, standard normal variate (SNV) transformation, and moving average algorithms were used on the original absorbance spectrum. Results indicate that the absorbance spectra after pretreatment are better than the original absorbance spectra for prediction. Partial least squares (PLS) regression was also used on the original absorbance spectrum and the absorbance spectrum after moving average and baseline correction. It follows that the forecast accuracy of the absorbance spectra after moving average is higher than that of the original absorbance spectra. The models gave good predictions of the sugar content of pears, with corresponding r values of 0.990 8, and standard errors of predictions of 0.019 0.

  15. Recommendations for the presentation of infrared absorption spectra in data collections condensed phases

    CERN Document Server

    Becker, E D

    2013-01-01

    Recommendations for the Presentation of Infrared Absorption Spectra in Data Collections-A. Condensed Phases presents the recommendations related to the infrared spectra of condensed phase materials that are proposed for permanent retention in data collections. These recommendations are based on two reports published by the Coblentz Society. This book emphasizes the three levels of quality evaluation for infrared spectra as designated by the Coblentz Society, including critically defined physical data, research quality analytical spectra, and approved analytical spectra. This text discusses the

  16. Infrared reflectance spectra: Effects of particle size, provenance and preparation

    Energy Technology Data Exchange (ETDEWEB)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.; Blake, Thomas A.; Forland, Brenda M.; Szecsody, James E.; Johnson, Timothy J.

    2014-09-22

    We have recently developed methods for making more accurate infrared total and diffuse directional - hemispherical reflectance measurements using an integrating sphere. We have found that reflectance spectra of solids, especially powders, are influenced by a number of factors including the sample preparation method, the particle size and morphology, as well as the sample origin. On a quantitative basis we have investigated some of these parameters and the effects they have on reflectance spectra, particularly in the longwave infrared. In the IR the spectral features may be observed as either maxima or minima: In general, upward-going peaks in the reflectance spectrum result from strong surface scattering, i.e. rays that are reflected from the surface without bulk penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. The light signals reflected from solids usually encompass all such effects, but with strong dependencies on particle size and preparation. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to observe the effects on the spectral features: Bulk materials were ground with a mortar and pestle and sieved to separate the samples into various size fractions between 5 and 500 microns. The median particle size is demonstrated to have large effects on the reflectance spectra. For certain minerals we also observe significant spectral change depending on the geologic origin of the sample. All three such effects (particle size, preparation and provenance) result in substantial change in the reflectance spectra for solid materials; successful identification algorithms will require sufficient flexibility to account for these parameters.

  17. Standardization of near infrared spectra measured on multi-instrument.

    Science.gov (United States)

    Liu, Yan; Cai, Wensheng; Shao, Xueguang

    2014-07-11

    Calibration model transfer is essential for practical applications of near infrared (NIR) spectroscopy because the measurements of the spectra may be performed on different instruments and the difference between the instruments must be corrected. An approach for calibration transfer based on alternating trilinear decomposition (ATLD) algorithm is proposed in this work. From the three-way spectral matrix measured on different instruments, the relative intensity of concentration, spectrum and instrument is obtained using trilinear decomposition. Because the relative intensity of instrument is a reflection of the spectral difference between instruments, the spectra measured on different instruments can be standardized by a correction of the coefficients in the relative intensity. Two NIR datasets of corn and tobacco leaf samples measured with three instruments are used to test the performance of the method. The results show that, for both the datasets, the spectra measured on one instrument can be correctly predicted using the partial least squares (PLS) models built with the spectra measured on the other instruments.

  18. The Influence of Particle Size on Infrared Reflectance Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Blake, Thomas A.; Johnson, Timothy J.; Richardson, Robert L.

    2014-06-13

    Reflectance spectra of solids are influenced by the absorption coefficient as well as the particle size and morphology. In the infrared, spectral features may be observed as either maxima or minima: in general, the upward-going peaks in the reflectance spectrum result from surface scattering, which are rays that have reflected from the surface without penetration, whereas downward-going peaks result from either absorption or volume scattering, i.e. rays that have penetrated into the sample or refracted into the sample interior and are not reflected. The light signal reflected from solids usually encompasses all these effects which include dependencies on particle size, morphology and sample density. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to understand the effects on the spectral features as a function of the mean grain size of the sample. The bulk materials were ground with a mortar and pestle and then sieved to separate the samples into various size fractions: 0-45, 45-90, 90-180, 180-250, 250-500, and >500 microns. The directional-hemispherical spectra were recorded using a Fourier transform infrared spectrometer equipped with an integrating sphere to measure the reflectance for all of the particle-size fractions. We have studied both organic and inorganic materials, but this paper focuses on inorganic salts, NaNO3 in particular. Our studies clearly show that particle size has an enormous influence on the measured reflectance spectra for bulk materials and that successful identification requires sufficient representative reflectance data so as to include the particle size(s) of interest. Origins of the effects are discussed.

  19. Action and Index Spectra and Periodic Orbits in Hamiltonian Dynamics

    CERN Document Server

    Ginzburg, Viktor L

    2008-01-01

    The main theme of this paper is the connection between the existence of infinitely many periodic orbits for a Hamiltonian system and the behavior of its action or index spectrum under iterations. We use the action and index spectra to show that any Hamiltonian diffeomorphism of a closed, rational manifold with zero first Chern class has infinitely many periodic orbits and that, for a general rational manifold, the number of geometrically distinct periodic orbits is bounded from below by the ratio of the minimal Chern number and half of the dimension. These generalizations of the Conley conjecture follow from another result proved here asserting that a Hamiltonian diffeomorphism with a symplectically degenerate maximum on a closed rational manifold has infinitely many periodic orbits. We also show that for a broad class of manifolds and/or Hamiltonian diffeomorphisms the minimal action--index gap remains bounded for some infinite sequence of iterations and, as a consequence, whenever a Hamiltonian diffeomorphi...

  20. Genetic and environmental variation in bovine milk infrared spectra.

    Science.gov (United States)

    Wang, Qiuyu; Hulzebosch, Alex; Bovenhuis, Henk

    2016-08-01

    Fourier transform infrared (FTIR) spectroscopy is widely used to determine milk composition. In this study, 1,060 milk infrared wavenumbers ranging from 925 to 5,008cm(-1) of 1,748 Holstein Friesian cows on 371 herds in the Netherlands were available. The extent to which infrared wavenumbers are affected by genetic and environmental factors was investigated. Inter-herd heritabilities of 1,060 infrared wavenumbers ranged from 0 to 0.63, indicating that the genetic background of infrared wavenumbers differs considerably. The majority of the wavenumbers have moderate to high inter-herd heritabilities ranging from 0.20 to 0.60. The diacylglycerol O-acyltransferase 1 (DGAT1), stearoyl-CoA desaturase (SCD1), κ-casein (CSN3), and β-lactoglobulin (LGB) polymorphisms are known to have a large effect on milk composition, and therefore we studied the effects of these polymorphisms on infrared wavenumbers. The DGAT1 polymorphism had highly significant effects on many wavenumbers. In contrast, the SCD1 polymorphism did not significantly affect any of the wavenumbers. The SCD1 is known to have a strong effect on the content of C10:1, C12:1, C14:1, and C16:1 fatty acids. Therefore, these results suggest that FTIR spectra contain little direct information on these monounsaturated fatty acids. The CSN3 and LGB polymorphisms had significant effects on a few wavenumbers. Differences between herds explained 10 to 25% of the total variance for most wavenumbers. This suggests that the wavenumbers of milk FTIR spectra are indicative for differences in feeding and management between herds. The wavenumbers between 1,619 and 1,674cm(-1) and between 3,073 and 3,667cm(-1) are strongly influenced by water absorption and usually excluded when setting up prediction equations. However, we found that some of the wavenumbers in the water absorption region are affected by the DGAT1 polymorphism and lactation stage. This suggests that these wavenumbers contain useful information regarding milk

  1. The First Mid-Infrared Spectra of Cool White Dwarfs

    CERN Document Server

    Kilic, Mukremin; Mullally, Fergal; Reach, William T; von Hippel, Ted

    2007-01-01

    We present the first mid-infrared spectra of two cool white dwarfs obtained with the Spitzer Space Telescope. We also present 3.5-8 micron photometry for 19 cool white dwarfs with 5000K < Teff < 9000K. We perform a detailed model atmosphere analysis of these white dwarfs by fitting their UBVRIJHK and Spitzer photometry with state-of-the-art model atmospheres, and demonstrate that the optical and infrared spectral energy distributions of cool white dwarfs are well reproduced by our grid of models. Our mid-IR photometry and 7.5-14.5 micron spectrum of WD0018-267 are consistent with a Teff = 5720K, pure hydrogen white dwarf model atmosphere. On the other hand, LHS 1126 remains peculiar with significant mid-IR flux deficits in all IRAC bands and a featureless spectrum in the 5.2-7.5 micron range. Even though this deficit is attributed to collision induced absorption (CIA) due to molecular hydrogen, the shape of the deficit cannot be explained with current CIA opacity calculations. The infrared portion of th...

  2. Measuring the response of canopy emissivity spectra to leaf area index variation using thermal hyperspectral data

    Science.gov (United States)

    Neinavaz, Elnaz; Darvishzadeh, Roshanak; Skidmore, Andrew K.; Groen, Thomas A.

    2016-12-01

    One of the plant biophysical factors affecting the canopy spectral reflectance of plants in the optical domain to receive research attention in recent decades is leaf area index (LAI). Although it is expected that the value of LAI affects the emission of radiation, it not known how. To our knowledge, the effect of LAI on plant canopy emissivity spectra has not yet been investigated in the thermal infrared region (TIR 8-14 μm). The overall aim of this study was to demonstrate the effect of LAI on canopy emissivity spectra of different species at the nadir position. The 279 spectral wavebands in the TIR domain were measured under controlled laboratory condition using a MIDAC spectrometer for four plant species. The corresponding LAI of each measurement was destructively calculated. We found a positive correlation between canopy emissivity spectra at various LAI values, indicating that emissivity increases concomitantly with LAI value. The canopy emissivity spectra of the four species were found to be statistically different at various wavebands even when the LAI values of the species were similar. It seems that other biophysical or biochemical factors also contribute to canopy emissivity spectra: this merits further investigation. We not only quantify the role of LAI on canopy emissivity spectra for the first time, but also demonstrate the potential of using hyperspectral thermal data to estimate LAI of plant species.

  3. Far-infrared spectra of the tryptamine A conformer by IR-UV ion gain spectroscopy

    NARCIS (Netherlands)

    Schmitt, M.; Spiering, F.; Zhaunerchyk, V.; Jongma, R.T.; Jaeqx, S.; Rijs, A.M.; van der Zande, W.J.

    2016-01-01

    We present far infrared spectra of the conformer A of tryptamine in the 200 to 500 cm-1 wavenumber range along with resonant photoionization spectra of the far-infrared excited conformer A of tryptamine. We show that single-far-infrared photon excited tryptamine has highly structured resonance enhan

  4. The Mid-Infrared Spectra of Normal Galaxies

    CERN Document Server

    Helou, G; Werner, M W; Malhotra, S; Silbermann, N A

    2000-01-01

    The mid-infrared spectra (2.5 to 5 and 5.7 to 11.6 mu) obtained by ISO-PHOT reveal the interstellar medium emission from galaxies powered by star formation to be strongly dominated by the aromatic features at 6.2, 7.7, 8.6 and 11.3 mu. Additional emission appears in-between the features, and an underlying continuum is clearly evident at 3-5 mu. This continuum would contribute about a third of the luminosity in the 3 to 13 mu range. The features together carry 5 to 30% of the 40-to-120 mu `FIR' luminosity. The relative fluxes in individual features depend very weakly on galaxy parameters such as the far-infrared colors, direct evidence that the emitting particles are not in thermal equilibrium. The dip at 10 mu is unlikely to result from silicate absorption, since its shape is invariant among galaxies. The continuum component has a f_nu its extrapolation to longer wavelengths falls well below the spectrum in the 6 to 12 mu range. This continuum component is almost certainly of non-stellar origin, and is probab...

  5. Infrared spectra of protonated polycyclic aromatic hydrocarbon molecules: Azulene

    Science.gov (United States)

    Zhao, Dawei; Langer, Judith; Oomens, Jos; Dopfer, Otto

    2009-11-01

    The infrared (IR) spectrum of protonated azulene (AzuH+, C10H9+) has been measured in the fingerprint range (600-1800 cm-1) by means of IR multiple photon dissociation (IRMPD) spectroscopy in a Fourier transform ion cyclotron resonance mass spectrometer equipped with an electrospray ionization source using a free electron laser. The potential energy surface of AzuH+ has been characterized at the B3LYP/6-311G∗∗ level in order to determine the global and local minima and the corresponding transition states for interconversion. The energies of the local and global minima, the dissociation energies for the lowest-energy fragmentation pathways, and the proton affinity have been evaluated at the CBS-QB3 level. Comparison with calculated linear IR absorption spectra supports the assignment of the IRMPD spectrum to C4-protonated AzuH+, the most stable of the six distinguishable C-protonated AzuH+ isomers. Comparison between Azu and C4-AzuH+ reveals the effects of protonation on the geometry, vibrational properties, and the charge distribution of these fundamental aromatic molecules. Calculations at the MP2 level indicate that this technique is not suitable to predict reliable IR spectra for this type of carbocations even for relatively large basis sets. The IRMPD spectrum of protonated azulene is compared to that of isomeric protonated naphthalene and to an astronomical spectrum of the unidentified IR emission bands.

  6. Characterizing the infrared spectra of small, neutral, fully dehydrogenated PAHs

    CERN Document Server

    Mackie, C J; Bauschlicher, C W; Cami, J

    2014-01-01

    We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database of fully optimized geometries for PAHs that is complete for eight or fewer fused benzene rings, thus containing 1550 PAHs and 805 fully dehydrogenated aromatics. A large fraction of the species in our database have clearly non-planar or curved geometries. For each species, we determined the frequencies and intensities of their normal modes using density functional theory calculations. Whereas most PAH spectra are fairly similar, the spectra of fully dehydrogenated aromatics are much more diverse. Nevertheless, these fully dehydrogenated species show characteristic emission features at 5.2$\\mu$m, 5.5$\\mu$m and 10.6$\\mu$m; at longer wavelengths, there is a forest of emission features in the 16--30$\\mu$m range that appears as a structured continuum, but with a clear peak cent...

  7. Infrared Spectra and Optical Constants of Elusive Amorphous Methane

    Science.gov (United States)

    Gerakines, Perry A.; Hudson, Reggie L.

    2015-01-01

    New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp -1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp -1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

  8. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    CERN Document Server

    Hudson, R L; Moore, M H

    2015-01-01

    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C$_2$H$_6$) and ethylene (C$_2$H$_4$) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C$_2$H$_2$), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  9. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Moore, M. H.

    2014-01-01

    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C2H6) and ethylene (C2H4) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C2H2), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  10. Infrared Spectra and Band Strengths of Amorphous and Crystalline N2O

    Science.gov (United States)

    Hudson, R. L.; Loeffler, M. J.; Gerakines, P. A.

    2017-01-01

    Infrared transmission spectra from 4000 to 400 cm (exp -1), and associated band strengths and absorption coefficients, are presented for the first time for both amorphous and crystalline N2O. Changes in the spectra as a function of ice thickness and ice temperature are shown. New measurements of density, refractive index, and specific refraction are reported for amorphous and crystalline N2O. Comparisons are made to published results, and the most-likely reason for some recent disagreements in the literature is discussed. As with CO2, its isoelectronic congener, the formation of amorphous N2O is found to require greater care than the formation of amorphous solids from more-polar molecules.

  11. Data fusion of near-infrared and mid-infrared spectra for identification of rhubarb

    Science.gov (United States)

    Sun, Wenjuan; Zhang, Xin; Zhang, Zhuoyong; Zhu, Ruohua

    2017-01-01

    Rhubarb has different medicinal efficacy to official rhubarb and may affect the clinical medication safety. In order to guarantee the quality of rhubarb, we established a method to distinguish unofficial rhubarbs. 52 official and unofficial rhubarb samples were analyzed using near-infrared (NIR) spectroscopy and mid-infrared (MIR) spectroscopy for classification. The feature vectors, which were selected by wavelet compression (WC) and interval partial least squares (iPLS) from NIR, MIR spectra, were fused together for identifying rhubarb samples. Partial least squares-discriminant analysis (PLS-DA), soft independent modeling of class analogies (SIMCA), support vector machine (SVM) and artificial neural network (ANN) were compared for classifying rhubarb. The use of data fusion strategies improved the classification model and allowed correct classification of all the samples.

  12. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

    Science.gov (United States)

    Wang, Lihua

    2012-01-01

    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  13. Ratio-model for the simulation of infrared spectra of pollution gases in complicated background

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A ratio-model for the computer simulation of infrared spectra of pollution gases in complicated background is proposed. The characteristic spectrum of the hazardous pollution gas is simulated with background spectra which are measured by passive Fourier transform infrared spectrometer. The simulated results agree well with the experimental results.

  14. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

    Science.gov (United States)

    Wang, Lihua

    2012-01-01

    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  15. Heavy Ozone Enrichments from ATMOS Infrared Solar Spectra

    Science.gov (United States)

    Irion, F. W.; Gunson, M. R.; Rinsland, C. P.; Yung, Y. L.; Abrams, M. C.; Chang, A. Y.; Goldman, A.

    1996-01-01

    Vertical enrichment profiles of stratospheric O-16O-16O-18 and O-16O-18O-16 (hereafter referred to as (668)O3 and (686)O3 respectively) have been derived from space-based solar occultation spectra recorded at 0.01 cm(exp-1) resolution by the ATMOS (Atmospheric Trace MOlecule Spectroscopy) Fourier transform infrared (FTIR) spectrometer. The observations, made during the Spacelab 3 and ATLAS-1, -2, and -3 shuttle missions, cover polar, mid-latitude and tropical regions between 26 to 2.6 mb inclusive (approximately 25 to 41 km). Average enrichments, weighted by molecular (48)O3 density, of (15 +/- 6)% were found for (668)O3 and (10 +/- 7)% for (686)O3. Defining the mixing ratio of (50)O3 as the sum of those for (668)O3 and (686)O3, an enrichment of (13 plus or minus 5)% was found for (50)O3 (1 sigma standard deviation). No latitudinal or vertical gradients were found outside this standard deviation. From a series of ground-based measurements by the ATMOS instrument at Table Mountain, California (34.4 deg N), an average total column (668)O3 enrichment of (17 +/- 4)% (1 sigma standard deviation) was determined, with no significant seasonal variation discernable. Possible biases in the spectral intensities that affect the determination of absolute enrichments are discussed.

  16. Laboratory-based grain-shape models for simulating dust infrared spectra

    NARCIS (Netherlands)

    Mutschke, H.; Min, M.; Tamanai, A.

    2009-01-01

    Context. Analysis of thermal dust emission spectra for dust mineralogy and physical grain properties depends on comparison spectra, which are either laboratory-measured infrared extinction spectra or calculated extinction cross sections based on certain grain models. Often, the agreement between the

  17. Prediction of long and short residue properties of crude oils from their infrared and near-infrared spectra

    NARCIS (Netherlands)

    de Peinder, P.; Petrauskas, D.D.; Singelenberg, F.; Salvatori, F.; Visser, T.; Soulimani, F.; Weckhuysen, B.M.

    2008-01-01

    Research has been carried out to determine the feasibility of chemometric modeling of infrared (IR) and near-infrared (NIR) spectra of crude oils to predict the long residue (LR) and short residue (SR) properties of these samples. A novel method is described to predict short residue properties at di

  18. Genetic and environmental variation in bovine milk infrared spectra

    NARCIS (Netherlands)

    Wang, Qiuyu; Hulzebosch, Alex; Bovenhuis, Henk

    2016-01-01

    Fourier transform infrared (FTIR) spectroscopy is widely used to determine milk composition. In this study, 1,060 milk infrared wavenumbers ranging from 925 to 5,008 cm-1 of 1,748 Holstein Friesian cows on 371 herds in the Netherlands were available. The extent to which infrared wavenu

  19. Regolith grain sizes of Saturn's rings inferred from Cassini-CIRS far-infrared spectra

    CERN Document Server

    Morishima, Ryuji; Spilker, Linda

    2012-01-01

    We analyze far-infrared (10-650 cm$^{-1}$) emissivity spectra of Saturn's main rings obtained by the Cassini Composite Infrared Spectrometer (CIRS). In modeling of the spectra, the single scattering albedos of regolith grains are calculated using the Mie theory, diffraction is removed with the delta-Eddington approximation, and the hemispherical emissivities of macroscopic free-floating ring particles are calculated using the Hapke's isotropic scattering model. Only pure crystalline water ice is considered and the size distribution of regolith grains is estimated. We find that good fits are obtained if the size distribution is broad ranging from 1 $\\mu$m to 1-10 cm with a power law index of $ \\sim 3$. This means that the largest regolith grains are comparable to the smallest free-floating particles in size and that the power law indices for both free-floating particles and regolith grains are similar to each other. The apparent relative abundance of small grains increases with decreasing solar phase angle (or...

  20. A Survey and Analysis of Spitzer Infrared Spectrograph Spectra of T Tauri Stars in Taurus

    CERN Document Server

    Furlan, E; Calvet, N; D'Alessio, P; Franco-Hernandez, R; Forrest, W J; Watson, D M; Uchida, K I; Sargent, B; Green, J D; Keller, L D; Herter, T L

    2006-01-01

    We present mid-infrared spectra of T Tauri stars in the Taurus star-forming region obtained with the Spitzer Infrared Spectrograph (IRS). For the first time, the 5-36 micron spectra of a large sample of T Tauri stars belonging to the same star-forming region is studied, revealing details of the mid-infrared excess due to dust in circumstellar disks. We analyze common features and differences in the mid-IR spectra based on disk structure, dust grain properties, and the presence of companions. Our analysis encompasses spectral energy distributions from the optical to the far-infrared, a morphological sequence based on the IRS spectra, and spectral indices in IRS wave bands representative of continuum emission. By comparing the observed spectra to a grid of accretion disk models, we infer some basic disk properties for our sample of T Tauri stars, and find additional evidence for dust settling.

  1. Infrared complex refractive index measurements and simulated reflection mode infrared absorption spectroscopy of shock-compressed polymer thin films.

    Science.gov (United States)

    Moore, D S; McGrane, S D; Funk, D J

    2004-05-01

    Thin film interference effects complicate the interpretation of reflection-mode infrared absorption spectra obtained in shock-compressed thin film materials and must be carefully accounted for in any analysis attempting to unravel shock-induced energy transfer or reactivity. We have calculated such effects for spectrally simple model systems and also, to the extent possible, for real systems such as polymethylmethacrylate (PMMA) and nitrocellulose (NC). We have utilized angle-dependent infrared (IR) reflectometry to obtain the ambient spectral complex index for PMMA and NC for use in the calculations and to interpret experiments. A number of counter-intuitive spectral effects are observed versus film thickness and during uniaxial shock compression: absorption band shifts, changes of shape, and changes in both absolute and relative peak intensities. The film thickness effects can be predicted by thin film interference alone, while additional assumptions are required to predict the effects due to shock compression. Since it is very difficult to obtain the complex index in the shock state, we made very simple assumptions regarding the change in vibrational spectra upon shock load-ing. We illustrate general thin film interference effects that could be expected and compare them to experimental results for the antisymmetric NO2 stretch mode of NC.

  2. Infra-red reflectance and emissivity spectra of nanodiamonds

    OpenAIRE

    MATURILLI, A.; A. A Shiryaev; Kulakova, I I; Helbert, J.

    2012-01-01

    Reflectance and emissivity spectra of nanodiamonds powder were measured in a dedicated setup at temperatures up to 873 K. The spectra are characterised by presence of sharp bands due to surface-bound functional groups. Thermal desorption of oxygen-containing groups lead to corresponding spectral changes. The maximal emissivity of nanodiamond powder reaches 0.985.

  3. Breast cancer spatial heterogeneity in near-infrared spectra and the prediction of neoadjuvant chemotherapy response

    Science.gov (United States)

    Santoro, Ylenia; Leproux, Anaïs; Cerussi, Albert; Tromberg, Bruce; Gratton, Enrico

    2011-09-01

    We describe an algorithm to calculate an index that characterizes spatial differences in broadband near-infrared [(NIR), 650-1000 nm] absorption spectra of tumor-containing breast tissue. Patient-specific tumor spatial heterogeneities are visualized through a heterogeneity spectrum function (HS). HS is a biomarker that can be attributed to different molecular distributions within the tumor. To classify lesion heterogeneities, we built a heterogeneity index (HI) derived from the HS by weighing the HS in specific NIR absorption bands. It is shown that neoadjuvant chemotherapy (NAC) response is potentially related to the tumor heterogeneity. Therefore, we correlate the heterogeneity index obtained prior to treatment with the final response to NAC. From a pilot study of 15 cancer patients treated with NAC, pathological complete responders (pCR) were separated from non-pCR according to their HI (-44 +/- 12 and 43 +/- 17, p = 3 × 10-8, respectively). We conclude that the HS function is a biomarker that can be used to visualize spatial heterogeneities in lesions, and the baseline HI prior to therapy correlates with chemotherapy pathological response.

  4. Spitzer mid-infrared spectra of cool-core galaxy clusters

    NARCIS (Netherlands)

    G.E. de Messières; R.W. O'Connell; B.R. McNamara; M. Donahue; P.E.J. Nulsen; G.M. Voit; M.W. Wise; B. Smith; J. Higdon; S. Higdon; N. Bastian

    2009-01-01

    We have obtained mid-infrared spectra of nine cool-core galaxy clusters with the Infrared Spectrograph aboard the Spitzer Space Telescope. X-ray, ultraviolet and optical observations have demonstrated that each of these clusters hosts a cooling flow which seems to be fueling vigorous star formation

  5. METHOD OF INFRARED SPECTRA REGISTRATION OF ACTIVATED CARBONS IN POTASSIUM BROMIDE PELLETS

    Directory of Open Access Journals (Sweden)

    Diana Shepel

    2015-06-01

    Full Text Available This communication is devoted to the elaboration of a new optimal technique of infrared spectra registration of activated carbons in potassium bromide pellets. Authors investigated the dependence of the intensity of the least overlapping infrared bands of activated carbons on the conditions of preparation, recording of the spectrum, and the degree of homogenization with KBr.

  6. Evaluation of electron-electron interactions in coupled quantum dots by using far-infrared spectra

    Institute of Scientific and Technical Information of China (English)

    Dong Qing-Rui

    2008-01-01

    We have studied the far-infrared spectra of two-electron vertically coupled quantum dots in an axial magnetic field by exact diagonalization. The calculated results show an obvious difference in role between the interactions for spin S = 1 and for spin S = 0. The results support the possibility to evaluate the interactions by far-infrared spectroscopy in vertically coupled quantum dots.

  7. Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1999-01-01

    It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

  8. Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1999-01-01

    It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

  9. Calculation of two-dimensional infrared spectra of ultrafast chemical exchange with numerical Langevin simulations

    NARCIS (Netherlands)

    Jansen, Thomas la Cour; Knoester, Jasper

    2007-01-01

    We combine numerical Langevin simulations with numerical integration of the Schrodinger equation to calculate two-dimensional infrared spectra of ultrafast chemical exchange. This provides a tool to model and interpret such spectra of molecules undergoing chemical processes, such as isomerization an

  10. Infrared spectra of hydrogen-bonded salicylic acid and its derivatives : Salicylic acid and acetylsalicylic acid

    Science.gov (United States)

    Wójcik, Marek J.

    1981-11-01

    Infrared spectra of hydrogen-bonded salicylic acid, O-deutero-salicylic acid and acetylsalicylic acid crystals have been studied experimentally and theoretically. Interpretation of these spectra was based on the Witkowski-Maréchal model. Semi-quantitative agreement between experimental and theoretical spectra can be achieved with the simplest form of this model, with values of interaction parameters transferable for equivalent intermolecular hydrogen bonds.

  11. Infrared electroabsorption spectra in amorphous silicon solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Lyou, J.H.; Schiff, E.A.; Hegedus, S.S.; Guha, S.; Yang, J.

    1999-07-01

    The authors report measurements of the infrared spectrum detected by modulating the reverse-bias voltage across amorphous silicon pin solar cells and Schottky barrier diodes. They find a band with a peak energy of 0.8 eV. The existence of this band has not, to their knowledge, been reported previously. The strength of the infrared band depends linearly upon applied bias, as opposed to the quadratic dependence for interband electroabsorption in amorphous silicon. The band's peak energy agrees fairly well with the known optical transition energies for dangling bond defects, but the linear dependence on bias and the magnitude of the signal are surprising if interpreted using an analogy to interband electroabsorption. A model based on absorption by defects near the n/i interface of the diodes accounts well for the infrared spectrum.

  12. Fourier transform infrared spectra applications to chemical systems

    CERN Document Server

    Ferraro, John R

    1978-01-01

    Fourier Transform Infrared Spectroscopy: Applications to Chemical Systems presents the chemical applications of the Fourier transform interferometry (FT-IR).The book contains discussions on the applications of FT-IR in the fields of chromatography FT-IR, polymers and biological macromolecules, emission spectroscopy, matrix isolation, high-pressure interferometry, and far infrared interferometry. The final chapter is devoted to the presentation of the use of FT-IR in solving national technical problems such as air pollution, space exploration, and energy related subjects.Researc

  13. Spitzer Mid-Infrared Spectra of Cool-Core Galaxy Clusters

    CERN Document Server

    de Messières, G E; McNamara, B R; Donahue, M; Nulsen, P E J; Voit, G M; Wise, M W

    2009-01-01

    We have obtained mid-infrared spectra of nine cool-core galaxy clusters with the Infrared Spectrograph aboard the Spitzer Space Telescope. X-ray, ultraviolet and optical observations have demonstrated that each of these clusters hosts a cooling flow which seems to be fueling vigorous star formation in the brightest cluster galaxy. Our goal is to use the advantages of the mid-infrared band to improve estimates of star formation. Our spectra are characterized by diverse morphologies ranging from classic starbursts to flat spectra with surprisingly weak dust features. Although most of our sample are known from optical/UV data to be active star-formers, they lack the expected strong mid-infrared continuum. Star formation may be proceeding in unusually dust-deficient circumgalactic environments such as the interface between the cooling flow and the relativistic jets from the active galactic nucleus.

  14. Spectra-selective PbS quantum dot infrared photodetectors

    Science.gov (United States)

    Qiao, Keke; Deng, Hui; Yang, Xiaokun; Dong, Dongdong; Li, Min; Hu, Long; Liu, Huan; Song, Haisheng; Tang, Jiang

    2016-03-01

    Traditional photoconductive photodetectors (PDs) commonly respond to higher energy photons compared with the bandgaps of PD active materials. Different from the wide detection spectra of traditional PDs, the present reported PbS quantum dot (QD) PDs can detect the spectra-selective light source. Spectra-selective PDs (ss-PDs) of perovskite/QDs and QD/QDs were respectively implemented by integrating two functional layers. The top layer (facing the light) was utilized to filter the non-target spectra and the bottom layer was used for detection. The response spectrum wavelength and the range of ss-PDs can be conveniently tailored by tuning the QD size. The obtained selectivity factor and normalized detectivity ratio from target and non-target illumination can reach at least 10. A narrow detection range with a full width at half maximum (FWHM) ~100 nm was applied by typical QD/QD based ss-PDs. The prototype ss-PDs were successfully applied in identifying an unknown light source. The convenient tuning and identification capabilities of the present QD based ss-PDs may provide a versatile route to obtain highly spectrum-selective PDs in order to meet the demands for special fields.

  15. Source brightness fluctuation correction of solar absorption Fourier Transform mid infrared spectra

    Directory of Open Access Journals (Sweden)

    T. Ridder

    2011-01-01

    Full Text Available Solar absorption Fourier Transform infrared spectrometry is considered a precise and accurate method for the observation of trace gases in the atmosphere. The precision and accuracy of such measurements are dependent on the stability of the light source. Fluctuations in the source brightness reduce the precision and accuracy of the trace gas concentrations, but cannot always be avoided. Thus, a strong effort is made within the community to reduce the impact of source brightness fluctuations by applying a correction on the spectra following the measurements. So far, it could be shown that the precision and accuracy of CO2 total column concentrations could be improved by applying a source brightness fluctuation correction to spectra in the near infrared spectral region.

    The analysis of trace gas concentrations obtained from spectra in the mid infrared spectral region is fundamental. However, spectra below 2000 cm−1 are generally considered uncorrectable, if they are measured with a MCT detector. Such measurements introduce an unknown offset to MCT interferograms, which prevents a source brightness fluctuation correction.

    Here, we show a method of source brightness fluctuation correction, which can be applied on spectra in the whole infrared spectral region including spectra measured with a MCT detector. We present a solution to remove the unknown offset in MCT interferograms allowing MCT spectra for an application of source brightness fluctuation correction. This gives an improvement in the quality of MCT spectra and we demonstrate an improvement in the retrieval of O3 profiles and total column concentrations.

    For a comparison with previous studies, we apply our source brightness fluctuation correction method on spectra in the near infrared spectral region and show an improvement in the retrieval of CO2 total column concentrations.

  16. Breast Cancer Spatial Heterogeneity in Near-Infrared Spectra and the Prediction of Neoadjuvant Chemotherapy Response

    Science.gov (United States)

    Santoro, Ylenia

    Breast cancer accounts for more than 20% of all female cancers. Many of these patients receive neoadjuvant chemotherapy (NAC) to reduce the size of the tumor before surgery and to anticipate the efficacy of treatments for after the procedure. Breast cancer is a heterogeneous disease that comes in several clinical and histological forms. The prediction of the efficacy of chemotherapy would potentially select good candidates who would respond while excluding poor candidates who would not benefit from treatment. In this work we investigate the possibility of noninvasively predicting chemotherapy response prior to treatment based on optical biomarkers obtained from tumor spatial heterogeneities of spectral features measured using Diffuse Optical Spectroscopy. We describe an algorithm to calculate an index that characterizes spatial differences in broadband near-infrared absorption spectra of tumor-containing breast tissue. Patient-specific tumor spatial heterogeneities are visualized through a Heterogeneity Spectrum (HS). HS is a biomarker that can be attributed to different molecular distributions within the tumor. To classify lesion heterogeneities, we built a Heterogeneity Index (HI) from the HS by weighing specific absorption bands. It has been shown that NAC response is potentially related to tumor heterogeneity. Therefore, we correlate the HI obtained prior to treatment with the final response to NAC. In this thesis we also present a novel digital parallel frequency domain system for tissue imaging. The systems employs a supercontinuum laser with high brightness, and a photomultiplier with a large detection area, both allowing a deep penetration with extremely low power on the sample. The digital parallel acquisition is performed through the use of the Flimbox and it decreases the time required for standard serial systems that need to scan through all modulation frequencies. The all-digital acquisition removes analog noise, avoids the analog mixer and it does not

  17. On the nitrogen-induced far-infrared absorption spectra

    Science.gov (United States)

    Dore, P.; Filabozzi, A.

    1987-01-01

    The rototranslational absorption spectrum of gaseous N2 is analyzed, considering quadrupolar and hexadecapolar induction mechanisms. The available experimental data are accounted for by using a line-shape analysis in which empirical profiles describe the single-line translational profiles. Thus, a simple procedure is derived that allows the prediction of the N2 spectrum at any temperature. On the basis of the results obtained for the pure gas, a procedure to compute the far-infrared spectrum of the N2-Ar gaseous mixture is also proposed. The good agreement between computed and experimental N2-Ar data indicates that it is possible to predict the far-infrared absorption induced by N2 on the isotropic polarizability of any interacting partner.

  18. Infrared-ultraviolet spectra of active galactic nuclei

    Science.gov (United States)

    Malkan, M. A.; These corrected SEDs are shown.

    1987-01-01

    Data from IRAS and IUE were combined with ground based optical and infrared spectrophotometry to derive emission line free spectral energy distributions (SEDs) for 29 active galactic nuclei (AGNs) between 0.1 and 100 microns. The IRAS data were scaled down to account for extended emission. These correction factors, determined by comparing small aperture ground based 10.6 micron data with large aperture IRAS 12 micron fluxes, were usually less than 25%. These corrected SEDs are shown.

  19. Correcting attenuated total reflection-fourier transform infrared spectra for water vapor and carbon dioxide

    DEFF Research Database (Denmark)

    Bruun, Susanne Wrang; Kohler, Achim; Adt, Isabelle

    2006-01-01

    Fourier transform infrared (FT-IR) spectroscopy is a valuable technique for characterization of biological samples, providing a detailed fingerprint of the major chemical constituents. However, water vapor and CO(2) in the beam path often cause interferences in the spectra, which can hamper...... an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C...

  20. Irradiation effect on infrared spectra of LiF:OH crystals: Theoretical modeling

    Science.gov (United States)

    Inerbaev, Talgat; Dauletbekova, Alma; Abdrakhmetova, Ainash

    2017-09-01

    First-principles simulations of LiF:OH crystal infrared absorption spectra were performed using density functional calculations with periodic boundary conditions to explain the yet unclear nature of experimentally observed irradiation-induced absorption bands in infrared spectra in frequency range 1900-2200 and 1000-1300 cm-1. To model the irradiation effect, various defect structures were explored. Simulations demonstrated that a new type of defect should be taken into consideration to explain the infrared spectra features. Specific new defect is formed by one fluorine atom displaced from the lattice site into the interstitial position due to irradiation. At the same time, hydrogen atom, produced by of hydroxyl group radiolysis decay, occupies position between fluorine atoms in anionic (Fa) and interstitial (Fi) positions forming covalently bonded negatively charged defect, referred to as F-H-F complex. Asymmetrical stretching oscillation of this defect complex is responsible for infrared absorption band near 2200 cm-1. Features in the infrared spectra observed near 1000 cm-1 originate from two types of vibrations: bending vibrations of proposed new defect complex and oscillations of hydrogen ions in the anionic positions. Defect formed by negatively charged hydrogen ion in interstitial position results infrared absorption band at 1288 cm-1. The experimentally observed decrease of the oscillation frequency near 2200 cm-1 under further irradiation is associated with increase of negative charge value on the proposed defect complex caused by F-centers creation.

  1. Fourier transform infrared spectra applications to chemical systems

    CERN Document Server

    Ferraro, John R

    1985-01-01

    The final and largest volume to complete this four-volume treatise is published in response to the intense commercial and research interest in Fourier Transform Interferometry.Presenting current information from leading experts in the field, Volume 4 introduces new information on, for example, applications of Diffuse Reflectance Spectroscopy in the Far-Infrared Region. The editors place emphasis on surface studies and address advances in Capillary Gas Chromatography - Fourier Transform Interferometry.Volume 4 especially benefits spectroscopists and physicists, as well as researchers

  2. Size-Dependence of Infrared Spectra in Niobium Carbide Nanocrystals

    Science.gov (United States)

    Shubert, V. Alvin; Lewis, Steven P.

    2012-08-01

    Niobium carbide nanocrystals of 1:1 stoichiometry have recently been observed for particle sizes ranging from Nb4C4 to Nb50C50. Infrared (IR) spectroscopic measurements show that a new band of IR vibrational modes appears with increasing particle size at Nb9C9. Using density-functional theory, we show that the vibrational modes in the new band involve structural features present only in nanocrystals with three or more atomic layers in every direction. The Nb9C9 nanocrystal is right at this structural threshold.

  3. Infrared spectra of HM Sagittae and V1016 Cygni

    Science.gov (United States)

    Puetter, R. C.; Russell, R. W.; Soifer, B. T.; Willner, S. P.

    1978-01-01

    Spectrophotometry of HM Sge from 2 to 13 microns is presented along with 2 to 4-micron spectrophotometry of V1016 Cyg. From 2.5 to 8 microns, the spectrum of HM Sge can be represented by a 950-K blackbody, and a strong silicate emission feature is seen from 8 to 13 microns. Both HM Sge and V1016 Cyg show evidence of CO absorption at 2.3 microns. It is suggested that the infrared radiation from these objects arises from a combination of emission by optically thin dust and by the reddened photosphere of a cool star.

  4. A factorization method for the classification of infrared spectra

    Directory of Open Access Journals (Sweden)

    Kammerer Bernd

    2010-11-01

    Full Text Available Abstract Background Bioinformatics data analysis often deals with additive mixtures of signals for which only class labels are known. Then, the overall goal is to estimate class related signals for data mining purposes. A convenient application is metabolic monitoring of patients using infrared spectroscopy. Within an infrared spectrum each single compound contributes quantitatively to the measurement. Results In this work, we propose a novel factorization technique for additive signal factorization that allows learning from classified samples. We define a composed loss function for this task and analytically derive a closed form equation such that training a model reduces to searching for an optimal threshold vector. Our experiments, carried out on synthetic and clinical data, show a sensitivity of up to 0.958 and specificity of up to 0.841 for a 15-class problem of disease classification. Using class and regression information in parallel, our algorithm outperforms linear SVM for training cases having many classes and few data. Conclusions The presented factorization method provides a simple and generative model and, therefore, represents a first step towards predictive factorization methods.

  5. Mid-infrared spectra of optically selected type 2 quasars

    CERN Document Server

    Zakamska, Nadia L; Strauss, Michael A; Krolik, Julian H

    2008-01-01

    Type 2 quasars are luminous Active Galactic Nuclei whose central engines are seen through large amounts of gas and dust. We present Spitzer spectra of twelve type 2 quasars selected on the basis of their optical emission line properties. Within this sample, we find a surprising diversity of spectra, from those that are featureless to those showing strong PAH emission, deep silicate absorption at 10 micron, hydrocarbon absorption, high-ionization emission lines and H_2 rotational emission lines. About half of the objects in the sample are likely Compton-thick, including the two with the deepest Si absorption. The median star-formation luminosity of the objects in our sample measured from the strength of the PAH features is 5x10^11 L_sun, much higher than for field galaxies or for any other AGN sample, but similar to other samples of type 2 quasars. This suggests an evolutionary link between obscured quasars and peak star formation activity in the host galaxy. Despite the high level of star formation, the bolom...

  6. Quantitative mid-infrared spectra of allene and propyne from room to high temperatures

    KAUST Repository

    Es-sebbar, Et-touhami

    2014-11-01

    Allene (a-C3H4; CH2CCH2) and propyne (p-C3H4; CH3C2H) have attracted much interest because of their relevance to the photochemistry in astrophysical environments as well as in combustion processes. Both allene and propyne have strong absorption in the infrared region. In the present work, infrared spectra of a-C3H4 and p-C3H4 are measured in the gas phase at temperatures ranging from 296 to 510 K. The spectra are measured over the 580-3400 cm-1 spectral region at resolutions of 0.08 and 0.25 cm-1 using Fourier Transform Infrared spectroscopy. Absolute integrated intensities of the main infrared bands are determined at room temperature and compared with values derived from literature for both molecules. Integrated band intensities are also determined as a function of temperature in various spectral regions.

  7. Structural properties of maize hybrids established by infrared spectra

    Directory of Open Access Journals (Sweden)

    Radenović Čedomir N.

    2015-01-01

    Full Text Available This paper discusses the application of the infrared (IR spectroscopy method for determination of structural properties of maize hybrid grains. The IR spectrum of maize grain has been registered in the following hybrids: ZP 341, ZP 434 and ZP 505. The existence of spectral bands varying in both number and intensity, as well as their shape, frequency and kinetics have been determined. They have been determined by valence oscillations and deformation oscillations of the following organic compounds: alkanes, alkenes, alkynes, amides, alcohols, ethers, carboxylic acids, esters and aldehydes and ketones, characteristic for biogenic compounds such as carbohydrates, proteins and lipids. In this way, possible changes in the grain structure of observed maize hybrids could be detected.

  8. Double photo-electron momentum spectra of Helium at infrared wavelength

    CERN Document Server

    Zielinski, Alejandro; Scrinzi, Armin

    2015-01-01

    Double photo-electron momentum spectra of the Helium atom are calculated \\textit{ab initio} at extreme ultra-violet and near infrared wavelengths. At short wavelengths two-photon double ionization yields, two-electron energy spectra, and triply differential cross sections agree with results from recent literature. At the near infrared wavelength of $780\\,nm$ the experimental single-to-double ionization ratio is reproduced up to intensities of $4\\times 10^{14}W/cm^2$, and two-electron energy spectra and joint angular distributions are presented. The time-dependent surface flux (tSurff) approach is extended to full 3+3 spatial dimensions and systematic error control is demonstrated. We analyze our differential spectra in terms of an experimentally accessible quantitative measure of correlation.

  9. Study on vibrational modes by group theory and infrared spectra by D FT for calcite crystal

    Institute of Scientific and Technical Information of China (English)

    Danhua Lou; Fengjiu Sun; Lijuan Li

    2007-01-01

    The factor group symmetry analysis (FSA) method and position symmetry analysis (PSA) method are used to analyze the vibrational modes of calcite (CaCO3) crystal, respectively. With the activated results of infrared and Raman spectra presented, strong points of each method are concluded. The infrared spectra are studied by using dynamics calculations based on density-functional theory (DFT) with the supercell model of calcite crystal. The frequencies of 27 normal modes are achieved, which are consistent with that by the group symmetry analysis very well, and fit with the experimental results better than the lattice dynamical methods.

  10. Vibrational Energy-Spectra and Infrared Absorption of α-Helical Protein Molecules

    Institute of Scientific and Technical Information of China (English)

    庞晓峰; 陈相容

    2002-01-01

    The quantum energy spectra, including high excited states, of vibrational amide-I or of intramolecular excitations in a-helical protein molecules, are calculated by the discrete nonlinear Schrodinger equation together with the parameters appropriate to the systems. The distribution of energy levels obtained is basically consistent with the experimental values obtained by infrared absorption and Raman scattering. Utilizing the energy spectra we explain the laser Raman spectrum from metabolically active escherichia coli and we present some further features of the infrared absorption of the protein molecules.

  11. Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid

    Institute of Scientific and Technical Information of China (English)

    Yan-lan Zhang; Hong-yan Wang; Dong-sheng Jiao; Yong-hong Hu

    2008-01-01

    Urea L-malic acid, a new second order nonlinear optical crystal, was studied using density functional theory (DFT). PBEPBE/6-31+G(d,p) method, the optimal method for comparing the results from thc sevcral DFT methods, was chosen to study the molecular structure. Infrared and ultraviolet-visible spectra were obtained and compared with experiments. The ultraviolet-visible spectrum was also analyzed by the molecular orbital population. The geometries, and the infrared and ultraviolet-visible spectra in water were studied using DFT methods in combination with the polarized continuum model to predict the perturbations by the solvent effect.

  12. Infrared Spectra and Hydrogen Bonds of Biologically Active Benzaldehydes

    Science.gov (United States)

    Tolstorozhev, G. B.; Skornyakov, I. V.; Belkov, M. V.; Shimko, A. N.; Shadyro, O. I.; Brinkevich, S. D.; Samovich, S. N.

    2013-09-01

    IR-Fourier spectra of solutions and crystals of biologically active benzaldehyde derivatives were studied. Specific features of the formation of intra- and intermolecular hydrogen bonds were analyzed. Spectral signatures that characterized participation of the hydroxyl OH group and also the OCH3 and C=O groups in the formation of intramolecular hydrogen bonds of the three different types O-H···O-H, O-H···O-CH3, and O-H···O=C were revealed. Intramolecular hydrogen bonds of the types O-H···O-H and O-H···O-CH3 were absent for benzaldehyde derivatives in the crystal phase. Only hydroxyl and carbonyl groups participated in intermolecular interactions. This resulted in the formation of linear intermolecular dimers. Seven various configurations of the linear dimers were identified in solutions and crystals.

  13. Improved Calibration of Near-Infrared Spectra by Using Ensembles of Neural Network Models

    OpenAIRE

    Ukil, A.; Bernasconi, J.; Braendle, H.; Buijs, H.; Bonenfant, S.

    2015-01-01

    IR or near-infrared (NIR) spectroscopy is a method used to identify a compound or to analyze the composition of a material. Calibration of NIR spectra refers to the use of the spectra as multivariate descriptors to predict concentrations of the constituents. To build a calibration model, state-of-the-art software predominantly uses linear regression techniques. For nonlinear calibration problems, neural network-based models have proved to be an interesting alternative. In this paper, we propo...

  14. Far-infrared emission spectra of selected gas-phase PAHs: Spectroscopic fingerprints

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, K.; Guo, B.; Colarusso, P.; Bernath, P.F. [Univ. of Waterloo, Ontario (Canada)

    1996-10-25

    The emission spectra of the gaseous polycyclic aromatic hydrocarbons (PAHs) naphthalene, chrysene, and pyrene were recorded in the far-infrared (far-IR) region. The vibrational bands that lie in the far IR are unique for each PAH molecule and allow discrimination among the three PAH molecules. The far-IR PAH spectra, therefore, may prove useful in the assignment of unidentified spectral features from astronomical objects. 23 refs., 1 fig., 1 tab.

  15. Determination of the complex refractivity of Au, Cu and Al in terahertz and far-infrared regions from reflection spectra measurements

    Science.gov (United States)

    Mou, Yuan; Wu, Zhen-sen; Gao, Yan-qing; Yang, Zhi-qiang; Yang, Qiu-jie; Zhang, Geng

    2017-01-01

    A scheme to determine the complex refractivity of gold (Au), Copper (Cu) and Aluminum (Al) from measurements of ellipsometer and spectrometer are proposed in this paper. The reflection spectra of the metals from 4 THz to 40 THz are measured with spectrometer. The determined refractivity by Kramers-Kronig (KK) algorithm coincides with the measured results from ellipsometer in far infrared region. Drude model is invited to make the wing correction on the terahertz reflection spectra, which helps to eliminate the effects of the noises from spectrometer on KK algorithm. The calculated refractive indexes from measured spectra in terahertz region are in consistent with those from corrected reflection spectra. The advantage of the scheme is to obtain terahertz dispersion properties based on limited information in infrared region.

  16. Standardization of milk mid-infrared spectra from a European dairy network.

    Science.gov (United States)

    Grelet, C; Fernández Pierna, J A; Dardenne, P; Baeten, V; Dehareng, F

    2015-04-01

    The goal of this study was to find a procedure to standardize dairy milk mid-infrared spectra from different Fourier transform mid-infrared spectrophotometers (different brands or models) inside a European dairy network to create new farm-management indicators (e.g., fertility, health, feed, environmental impact) based on milk infrared spectra. This step is necessary to create common spectral databases, allowing the building of statistical tools, to be used by all instruments of the network. The method used was piecewise direct standardization (PDS), which matches slave-instrument spectra on master-instrument spectra. To evaluate the possibility of using common equations on different instruments, the PDS method was tested on a set of milk samples measured on each machine, and an equation predicting fat content of milk is applied on all. Regressions were performed between master and slaves fat predictions, before and after PDS. Bias and root mean square error between predictions were decreased after PDS, respectively, from 0.3781 to 0.0000 and from 0.4609 to 0.0156 (g of fat/100mL of milk). The stability over time of these results was confirmed by an application of the coefficients created by PDS 1 mo later on the slave spectra. These preliminary results showed that the PDS method permits a reduction of the inherent spectral variability between instruments, allowing the merging of Fourier transform mid-infrared milk spectra from different instruments into a common database, the creation of new types of dairy farm management indicators, and the use of these common calibrations for all Fourier transform mid-infrared instruments of the European dairy network.

  17. Determination of Total Ozone over Mauna Loa Using Very High Resolution Infrared Solar Spectra

    Science.gov (United States)

    David, Shelle J.; Beaton, Sheryl A.; Anderberg, Mary H.; Murcray, Frank J.

    1993-01-01

    A very high resolution infrared Fourier transform spectrometer has been used to record solar spectra at the Mauna Loa Observatory in Hawaii. Spectra are normally taken one day a week at sunrise. These spectra have been analyzed for ozone and N2O total columns, and the ozone column compared with the value reported by tile Mauna Loa Dobson spectrophotometer. Aside from the FTIR reporting about 5% lower values than the Dobson (which may be due to a systematic difference in the treatment of tropospheric ozone), the FTIR and Dobson agree to within 2.7% (RMS) during this period.

  18. Capillary method for measuring near-infrared spectra of microlitre volume liquids

    Institute of Scientific and Technical Information of China (English)

    YUAN Bo; MURAYAMA Koichi

    2007-01-01

    The present study theoretically explored the feasibility of the capillary method for measuring near-infrared (NIR) spectra of liquid or solution samples with microlitre volume, which was proposed in our previous studies. Lambert-Beer absorbance rule was applied to establish a model for the integral absorbance of capillary, which was then implemented in numerical analyses of the effects of capillary on various spectral features and dynamic range of absorption measurement. The theoretical speculations indicated that the capillary method might be used in NIR spectroscopy, which was further supported by the empirical data collected from our experiments by comparison between capillary NIR spectra of several organic solvents and cuvette cell NIR spectra.

  19. Identifying plant species using mid-wave infrared (2.5-6µm) and thermal infrared (8-14µm) emissivity spectra

    NARCIS (Netherlands)

    Ullah, S.; Schlerf, M.; Skidmore, A.K.; Hecker, C.

    2012-01-01

    Plant species discrimination using remote sensing is generally limited by the similarity of their reflectance spectra in the visible, NIR and SWIR domains. Laboratory measured emissivity spectra in the mid infrared (MIR; 2.5µm-6µm) and the thermal infrared (TIR; 8µm-14µm) domain of different plant s

  20. Near Infrared Spectra of Large Polycyclic Aromatic Hydrocarbons.

    Science.gov (United States)

    Mattioda, A. L.; Hudgins, D. M.; Bauschlicher, C. W.; Allamandola, L. J.

    The widespread, mid-IR interstellar emission features at 3.3, 6.2, 7.7, 8.6, and 11.2 microns are generally attributed to vibrationally excited polycyclic aromatic hydrocarbons (PAHs). Since these features typcially originate from radiation-rich regions, it has been generally thought that UV photons must dominate the interstellar excitation process since PAHs have very strong UV absorption bands. However, observations have shown that lower energy photons can also pump the emission (Aitken and Roche, Uchida and Sellgren), raising questions about the PAH model. Although it has long been known that larger PAHs should absorb at longer wavelengths (e.g. Schutte et. al., Salama et al., Li and Draine) data was not available for the isolated, neutral and ionized PAHs of sizes comparable to those thought responsible for the interstellar emission features. Here the matrix-isolated near-IR (NIR) spectra (from 0.7 to 2.5 microns) are presented for the anions and cations of PAHs ranging in size from C34H16 to C50H22. These molecules are characterized by strong absorption bands in this region, bands that can account for the emission of the interstellar features from UV poor regions. These NIR PAH transitions could also contribute to the extinction curve associated with the diffuse interstellar medium. For example, band overlap, as expected from a mixture of PAHs, can contribute to the continuum. Overlapping broad bands could lead to slight undulations in the continuum reminiscent of the Very Broad Structure (VBS, e.g. Hayes et al.). Furthermore, as previously pointed out, individual PAH bands may contribute to the diffuse interstellar band (DIB) spectrum (e.g. Romanini)

  1. A New Indicator for Optimal Preprocessing and Wavelengths Selection of Near-Infrared Spectra

    NARCIS (Netherlands)

    Skibsted, E.; Boelens, H.F.M.; Westerhuis, J.A.; Witte, D.T.; Smilde, A.K.

    2004-01-01

    Preprocessing of near-infrared spectra to remove unwanted, i.e., non-related spectral variation and selection of informative wavelengths is considered to be a crucial step prior to the construction of a quantitative calibration model. The standard methodology when comparing various preprocessing

  2. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database : The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; de Armas, F. Sanchez; Saborido, G. Puerta; Hudgins, D. M.; Allamandola, L. J.

    2010-01-01

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant t

  3. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database: The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; Sánchez de Armas, F.; Puerta Saborido, G.; Hudgins, D. M.; Allamandola, L. J.

    2010-01-01

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant t

  4. A New Indicator for Optimal Preprocessing and Wavelengths Selection of Near-Infrared Spectra

    NARCIS (Netherlands)

    Skibsted, E.; Boelens, H.F.M.; Westerhuis, J.A.; Witte, D.T.; Smilde, A.K.

    2004-01-01

    Preprocessing of near-infrared spectra to remove unwanted, i.e., non-related spectral variation and selection of informative wavelengths is considered to be a crucial step prior to the construction of a quantitative calibration model. The standard methodology when comparing various preprocessing tec

  5. A New Indicator for Optimal Preprocessing and Wavelengths Selection of Near-Infrared Spectra

    NARCIS (Netherlands)

    E. Skibsted; H.F.M. Boelens; J.A. Westerhuis; D.T. Witte; A.K. Smilde

    2004-01-01

    Preprocessing of near-infrared spectra to remove unwanted, i.e., non-related spectral variation and selection of informative wavelengths is considered to be a crucial step prior to the construction of a quantitative calibration model. The standard methodology when comparing various preprocessing tec

  6. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database : The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; de Armas, F. Sanchez; Saborido, G. Puerta; Hudgins, D. M.; Allamandola, L. J.

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant

  7. Application of Embedded Zerotree Wavelet to the Compression of Infrared Spectra

    Institute of Scientific and Technical Information of China (English)

    Meng Long LI; Hua Yi QI; Fu Sheng NIE; Zhi Ning WEN; Bin KANG

    2003-01-01

    In this paper the embedded zerotree wavelet (EZW) method and Huffman coding are proposed to compress infrared (IR) spectra. We found that this technique is much better than others in terms of efficiently coding wavelet coefficients because the zerotree quantization is an effective way of exploiting the self-similarities of wavelet coefficients at various resolutions.

  8. STELLAR POPULATIONS IN MEDIUM REDSHIFT CLUSTERS .2. OPTICAL-INFRARED PHOTOMETRY AND SPECTRA

    NARCIS (Netherlands)

    PICKLES, AJ; VANDERKRUIT, PC

    1991-01-01

    We present optical and infrared photometry (BV RI, J H K) and spectra of galaxies in 6 medium redshift clusters covering the redshift range 0.19 less-than-or-equal-to z less-than-or-equal-to 0.4. The array photometry is used to note the radial distribution of the cluster galaxies with optical and in

  9. An Efficient N-3-Scaling Propagation Scheme for Simulating Two-Dimensional Infrared and Visible Spectra

    NARCIS (Netherlands)

    Liang, Chungwen; Jansen, Thomas L. C.

    2012-01-01

    In this paper, we develop and test a new approximate propagation scheme for calculating two-dimensional infrared and visible spectra. The new scheme scales one order more efficiently with the system size than the existing schemes. A Trotter type of approximation is used for the matrix exponent that

  10. Retrieval of leaf water content spanning the visible to thermal infrared spectra

    CSIR Research Space (South Africa)

    Ullah, S

    2014-05-01

    Full Text Available The objective of this study was to investigate the entire spectra (from visible to the thermal infrared; 0.390 µm -14.0 µm) to retrieve leaf water content in a consistent manner. Narrow-band spectral indices (calculated from all possible two band...

  11. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database: The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; Sánchez de Armas, F.; Puerta Saborido, G.; Hudgins, D. M.; Allamandola, L. J.

    2010-01-01

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant t

  12. [Discrimination of adulterated milk based on Euclidian distances between two-dimensional infrared correlation spectra].

    Science.gov (United States)

    Yang, Ren-jie; Yang, Yan-rong; Dong, Gui-mei; Du, Yan-hong; Shan, Hui-yong; Zhang, Wei-yu

    2014-08-01

    Based on Euclidian distances between synchronous two-dimensional infrared correlation spectra, in terms of the average Euclidian distances between unknown samples and "extreme samples", and average intra- and inter-Euclidian distances of samples in the calibration set, a new method for the discrimination of adulterated milk was proposed. Sixteen pure milk samples were collected and 16 adulterated milk samples with urea (0.01-0.3 g x L(-1)), and 16 adulterated milk samples with melamine (0.01-0.3 g x L(-1)) samples were prepared, respectively. The IR absorption spectra of all samples were measured at room temperature. The synchronous two-dimensional correlation spectra were generated from concentration-dependent spectral variation of adulterant in milk. The Euclidian distances were calculated between synchronous two-dimensional infrared correlation spectra of all samples. Then, the classification models were built respectively for adulterated milk with urea, and adiulterated milk with melamine. The "extreme samples", average intra- and inter-Euclidian distances were determined. Finally, the unknown samples in prediction set were predicted using constructed models in terms of classification rules of adulterated milk. The classification accuracy rates for pure milk and adulterated milk were 100%. The effectiveness of the proposed method was verified. The results obtained in this study revealed that synchronous two-dimensional infrared correlation spectra in combination with Euclidian distance has a feasible potential to discriminate adulterated milk and pure milk.

  13. An atlas of bright star spectra in the near infrared from Cassini-VIMS

    CERN Document Server

    Stewart, Paul N; Nicholson, Philip D; Sloan, G C; Hedman, Matthew M

    2015-01-01

    We present the Cassini Atlas Of Stellar Spectra (CAOSS), comprised of near-infrared low-resolution spectra of bright stars recovered from space-based observations by the Cassini spacecraft. The 65 stellar targets in the atlas are predominately M, K and S giants. However it also contains spectra of other bright nearby stars including carbon stars and main sequence stars from A to F. The spectra presented are free of all spectral contamination caused by the Earth's atmosphere, including the detrimental telluric molecular bands which put parts of the near-infrared spectrum out of reach of terrestrial observations. With a single instrument, a spectro-photometric dataset is recovered that spans the near-infrared from 0.8 to 5.1 microns with spectral resolution ranging from R=53.5 to R=325. Spectra have been calibrated into absolute flux units after careful characterisation of the instrumental spectral efficiency. Spectral energy distributions for most stars match closely with literature values. All final data prod...

  14. AN ATLAS OF BRIGHT STAR SPECTRA IN THE NEAR-INFRARED FROM CASSINI-VIMS

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, Paul N.; Tuthill, Peter G. [Sydney Institute for Astronomy, School of Physics, The University of Sydney, NSW 2006 (Australia); Nicholson, Philip D. [Department of Astronomy, Cornell University, Ithaca, NY 14853 (United States); Sloan, G. C. [Cornell Center for Astrophyics and Planetary Science, Cornell University, Ithaca, NY 14853 (United States); Hedman, Matthew M., E-mail: p.stewart@physics.usyd.edu.au [Department of Physics, University of Idaho, Moscow, ID 83844 (United States)

    2015-12-15

    We present the Cassini Atlas Of Stellar Spectra (CAOSS), comprised of near-infrared, low-resolution spectra of bright stars recovered from space-based observations by the Cassini spacecraft. The 65 stellar targets in the atlas are predominately M, K, and S giants. However, it also contains spectra of other bright nearby stars including carbon stars and main-sequence stars from A to F. The spectra presented are free of all spectral contamination caused by the Earth's atmosphere, including the detrimental telluric molecular bands which put parts of the near-infrared spectrum out of reach of terrestrial observations. With a single instrument, a spectro-photometric data set is recovered that spans the near-infrared from 0.8 to 5.1 μm with spectral resolution ranging from R = 53.5 to R = 325. Spectra have been calibrated into absolute flux units after careful characterization of the instrumental spectral efficiency. Spectral energy distributions for most stars match closely with literature values. All final data products have been made available online.

  15. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

    Energy Technology Data Exchange (ETDEWEB)

    Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Huang, Xinchuan [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, California 94043 (United States); Maltseva, Elena; Buma, Wybren Jan [University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Petrignani, Annemieke [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Radboud University, FELIX Laboratory, Toernooiveld 7, 6525 ED Nijmegen (Netherlands); Oomens, Jos [Radboud University, FELIX Laboratory, Toernooiveld 7, 6525 ED Nijmegen (Netherlands); Lee, Timothy J. [NASA Ames Research Center, Moffett Field, California 94035-1000 (United States)

    2015-12-14

    Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

  16. INFRARED PHOTOLUMINESCENCE SPECTRA OF PBS NANOPARTICLES PREPARED BY LANGMUIR–BLODGETT AND LASER ABLATION METHODS

    Directory of Open Access Journals (Sweden)

    Zdeněk Remes

    2014-12-01

    Full Text Available We optimized the optical setup originally designed for the photoluminescence measurements in the spectral range 400‒1100 nm. New design extends the spectral range into the near infrared region 900‒1700 nm and allows the colloidal solutions measurements in cuvettes as well as the measurements of nanoparticles deposited in the form of thin films on glass substrates. The infrared photoluminescence spectra of the PbS nanoparticles prepared by the Langmuir–Blodgett technique show the higher photoluminescence intensity and the shift to the shorter wavelengths compared to the infrared photoluminescence spectra of the PbS nanoparticles prepared by the laser ablation from PbS target. We aslo proved the high stability of PbS nanoparticles prepared in the form of thin layers.

  17. Evolution of infrared spectra and optical emission spectra in hydrogenated silicon thin films prepared by VHF-PECVD

    Science.gov (United States)

    Hou, Guo-Fu; Geng, Xin-Hua; Zhang, Xiao-Dan; Sun, Jian; Zhang, Jian-Jun; Zhao, Ying

    2011-07-01

    A series of hydrogenated silicon thin films with varying silane concentrations have been deposited by using very high frequency plasma enhanced chemical vapor deposition (VHF-PECVD) method. The deposition process and the silicon thin films are studied by using optical emission spectroscopy (OES) and Fourier transfer infrared (FTIR) spectroscopy, respectively. The results show that when the silane concentration changes from 10% to 1%, the peak frequency of the Si-H stretching mode shifts from 2000 cm-1 to 2100 cm-1, while the peak frequency of the Si—H wagging—rocking mode shifts from 650 cm-1 to 620 cm-1. At the same time the SiH/Hα intensity ratio in the plasma decreases gradually. The evolution of the infrared spectra and the optical emission spectra demonstrates a morphological phase transition from amorphous silicon (a-Si:H) to microcrystalline silicon (μc-Si:H). The structural evolution and the μc-Si:H formation have been analyzed based on the variation of Hα and SiH intensities in the plasma. The role of oxygen impurity during the plasma process and in the silicon films is also discussed in this study.

  18. Principal Component Analysis and Radiative Transfer modelling of Spitzer IRS Spectra of Ultra Luminous Infrared Galaxies

    CERN Document Server

    Hurley, Peter D; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-01-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterise the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilise the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. We further investigate the principal components (PCs) of ULIRGs derived in Wang et al.(2011). We quantitatively show that five PCs is optimal for describing the IRS spectra. These five components (PC1-PC5) and the mean spectrum provide a template basis set that reproduces spectra of all z<0.35 ULIRGs within the noise. For comparison, the spectra are also modelled with a combination of radiative transfer models of both starbursts and the dusty torus surrounding active gala...

  19. Infrared Spectra Analysis of Thermally Altered Iron Phyllosilicates and the Implications for Mars

    Science.gov (United States)

    Bryan, William

    2013-12-01

    This study looks at two iron-rich phyllosilicates, which may be present on Mars. The minerals, greenalite and hisingerite, are rich in iron-II and iron-III, respectively. Small samples (~0.40 grams) of each mineral were crushed and heated in a Lindberg Tube Oven for approximately twenty-four hours at temperatures selected to mimic lava flows and impact events. Following heating, each sample was placed in a Fourier Transform Infrared (FT-IR) spectrometer to collect the near- and mid-infrared spectra. The spectra allowed for these terrestrial analogs to be analyzed with regards to how their structure breaks down with increasing temperature. The samples' colors were also recorded and show varying degrees of oxidation following heating, which is expected in the oxygen-rich ambient atmosphere they were heated under. It is apparent from the spectra that for greenalite, heating at 765°C and higher breaks the mineral down into hematite and a high-temperature silica, such as cristobalite. Hisingerite exhibits the same behavior, but its basic spectra structure is retained in the 710°C sample. The near-infrared spectra were compared with spectra from different locations on Mars, collected by both Mars Express and the Mars Reconnaissance Orbiter. The spectra were also compared with each other to allow for analysis of how the iron-III polymorph of a mineral reacts differently from its iron-II counterpart. The multiple facets of the study aim to help understand the current state, history, and evolution of Mars, specifically if clay formation occurred deep in Mars' past or as the result of impact-induced hydrothermal activity more recently in its history.

  20. A new technique for improved detection of mesospheric ice from infrared spectra using singular value decomposition

    Science.gov (United States)

    Petelina, S. V.; Zasetsky, A.

    2012-12-01

    A new procedure for detection of condensed phases in the atmosphere from infrared remote sensing observations using singular value decomposition (SVD) of a set of altitude-dependent infrared extinction spectra is presented. Orthogonal rotation of derived pairs of singular vectors is used to transform several leading vectors in a way that makes them as similar as possible to a pair of reference vectors (measured spectra and vertical profiles). The technique is tested against the spectra of mesospheric ice recorded with high spectral resolution in the occultation mode by the infrared Fourier Transform Spectrometer on the Atmospheric Chemistry Experiment satellite. This SVD-based technique has shown to be successful in the detection of ice clouds in the upper mesosphere. It may also possess a considerable potential for solving the problem of decomposition of remote sensing observations with strongly overlapped compound spectral components that are typical for infrared observations of condensed phases (i.e. in polar stratospheric clouds).; First three right singular vectors (left panel) and first three left singular vectors (right panel) for a typical decomposed PMC-containing spectrum plotted against tangent altitude (left panel) and frequency (right panel) in the O-H stretch region

  1. [The evaluation of hydrocarbon potential generation for source rocks by near-infrared diffuse reflection spectra].

    Science.gov (United States)

    Zhang, Yu-Jia; Xu, Xiao-Xuan; Song, Ning; Wu, Zhong-Chen; Zhou, Xiang; Chen, Jin; Cao, Xue-Wei; Wang, Bin

    2011-04-01

    Near-infrared (NIR) and mid-infrared (MIR) diffuse reflection spectra were compared and evaluated for hydrocarbon potential generation of source rocks. Near-infrared diffuse reflectance often exhibits significant differences in the spectra due to the non-homogeneous distribution of the particles, so the signal-to-noise ratio of NIR is much lower than MIR It is too difficult to get accurate results by NIR without using a strong spectral preprocessing method to remove systematic noise such as base-line variation and multiplicative scatter effects. In the present paper, orthogonal signal correction (OSC) and an improved algorithm of it, i.e. direct orthogonal signal correction (DOSC), are used as different methods to preprocess both the NIR and MIR spectra of the hydrocarbon source rocks. Another algorithm, wavelet multi-scale direct orthogonal signal correction (WMDOSC), which is a combination of discrete wavelet transform (DWT) and DOSC, is also used as a preprocessing method. Then, the calibration model of hydrocarbon source rocks before and after pretreatment was established by interval partial least square (iPLS). The experimental results show that WMDOSC is more successfully applied to preprocess the NIR spectra data of the hydrocarbon source rocks than other two algorithms, and NIR performed as good as MIR in the analysis of hydrocarbon potential generation of source rocks with WMDOSC-iPLS pretreatment calibration model.

  2. POST-MAXIMUM NEAR-INFRARED SPECTRA OF SN 2014J

    DEFF Research Database (Denmark)

    Sand, D. J.; Hsiao, E. Y.; Banerjee, D. P. K.;

    2016-01-01

    We present near-infrared (NIR) spectroscopic and photometric observations of the nearby Type Ia SN 2014J. The 17 NIR spectra span epochs from +15.3 to +92.5 days after B-band maximum light, while the JHK(s) photometry include epochs from -10 to +71 days. These. data are. used to constrain...... in our post-maximum spectra, with a rough hydrogen mass limit of less than or similar to 0.1 M-circle dot, which is consistent with previous limits in SN. 2014J from late-time optical spectra of the H alpha line. Nonetheless, the growing data. set of high-quality NIR spectra holds the promise of very...

  3. Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders

    Energy Technology Data Exchange (ETDEWEB)

    Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.; Su, Yin-Fong; Blake, Thomas A.; Forland, Brenda M.

    2015-05-22

    While reflectance spectroscopy is a useful tool in identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-packed as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

  4. Neural network analyses of infrared spectra for classifying cell wall architectures.

    Science.gov (United States)

    McCann, Maureen C; Defernez, Marianne; Urbanowicz, Breeanna R; Tewari, Jagdish C; Langewisch, Tiffany; Olek, Anna; Wells, Brian; Wilson, Reginald H; Carpita, Nicholas C

    2007-03-01

    About 10% of plant genomes are devoted to cell wall biogenesis. Our goal is to establish methodologies that identify and classify cell wall phenotypes of mutants on a genome-wide scale. Toward this goal, we have used a model system, the elongating maize (Zea mays) coleoptile system, in which cell wall changes are well characterized, to develop a paradigm for classification of a comprehensive range of cell wall architectures altered during development, by environmental perturbation, or by mutation. Dynamic changes in cell walls of etiolated maize coleoptiles, sampled at one-half-d intervals of growth, were analyzed by chemical and enzymatic assays and Fourier transform infrared spectroscopy. The primary walls of grasses are composed of cellulose microfibrils, glucuronoarabinoxylans, and mixed-linkage (1 --> 3),(1 --> 4)-beta-D-glucans, together with smaller amounts of glucomannans, xyloglucans, pectins, and a network of polyphenolic substances. During coleoptile development, changes in cell wall composition included a transient appearance of the (1 --> 3),(1 --> 4)-beta-D-glucans, a gradual loss of arabinose from glucuronoarabinoxylans, and an increase in the relative proportion of cellulose. Infrared spectra reflected these dynamic changes in composition. Although infrared spectra of walls from embryonic, elongating, and senescent coleoptiles were broadly discriminated from each other by exploratory principal components analysis, neural network algorithms (both genetic and Kohonen) could correctly classify infrared spectra from cell walls harvested from individuals differing at one-half-d interval of growth. We tested the predictive capabilities of the model with a maize inbred line, Wisconsin 22, and found it to be accurate in classifying cell walls representing developmental stage. The ability of artificial neural networks to classify infrared spectra from cell walls provides a means to identify many possible classes of cell wall phenotypes. This classification

  5. Spectra Transfer Between a Fourier Transform Near-Infrared Laboratory and a Miniaturized Handheld Near-Infrared Spectrometer.

    Science.gov (United States)

    Hoffmann, Uwe; Pfeifer, Frank; Hsuing, Chang; Siesler, Heinz W

    2016-05-01

    The aim of this contribution is to demonstrate the transfer of spectra that have been measured on two different laboratory Fourier transform near-infrared (FT-NIR) spectrometers to the format of a handheld instrument by measuring only a few samples with both spectrometer types. Thus, despite the extreme differences in spectral range and resolution, spectral data sets that have been collected and quantitative as well as qualitative calibrations that have been developed thereof, respectively, over a long period on a laboratory instrument can be conveniently transferred to the handheld system. Thus, the necessity to prepare completely new calibration samples and the effort required to develop calibration models when changing hardware platforms is minimized. The enabling procedure is based on piecewise direct standardization (PDS) and will be described for the data sets of a quantitative and a qualitative application case study. For this purpose the spectra measured on the FT-NIR laboratory spectrometers were used as "master" data and transferred to the "target" format of the handheld instrument. The quantitative test study refers to transmission spectra of three-component liquid solvent mixtures whereas the qualitative application example encompasses diffuse reflection spectra of six different current polymers. To prove the performance of the transfer procedure for quantitative applications, partial least squares (PLS-1) calibrations were developed for the individual components of the solvent mixtures with spectra transferred from the master to the target instrument and the cross-validation parameters were compared with the corresponding parameters obtained for spectra measured on the master and target instruments, respectively. To test the retention of the discrimination ability of the transferred polymer spectra sets principal component analyses (PCAs) were applied exemplarily for three of the six investigated polymers and their identification was demonstrated by

  6. Evaluation of infrared spectra analyses using a likelihood ratio approach: A practical example of spray paint examination.

    Science.gov (United States)

    Muehlethaler, Cyril; Massonnet, Geneviève; Hicks, Tacha

    2016-03-01

    Depending on the forensic disciplines and on the analytical techniques used, Bayesian methods of evaluation have been applied both as a two-step approach (first comparison, then evaluation) and as a continuous approach (comparison and evaluation in one step). However in order to use the continuous approach, the measurements have to be reliably summarized as a numerical value linked to the property of interest, which occurrence can be determined (e.g., refractive index measurement of glass samples). For paint traces analyzed by Fourier transform infrared spectroscopy (FTIR) however, the statistical comparison of the spectra is generally done by a similarity measure (e.g., Pearson correlation, Euclidean distance). Although useful, these measures cannot be directly associated to frequencies of occurrence of the chemical composition (binders, extenders, pigments). The continuous approach as described above is not possible, and a two-step evaluation, 1) comparison of the spectra and 2) evaluation of the results, is therefore the common practice reported in most of the laboratories. Derived from a practical question that arose during casework, a way of integrating the similarity measure between spectra into a continuous likelihood ratio formula was explored. This article proposes the use of a likelihood ratio approach with the similarity measure of infrared spectra of spray paints based on distributions of sub-populations given by the color and composition of spray paint cans. Taking into account not only the rarity of paint composition, but also the "quality" of the analytical match provides a more balanced evaluation given source or activity level propositions. We will demonstrate also that a joint statistical-expertal methodology allows for a more transparent evaluation of the results and makes a better use of current knowledge. Copyright © 2015 The Chartered Society of Forensic Sciences. Published by Elsevier Ireland Ltd. All rights reserved.

  7. Infrared and Raman spectra of inorganic and coordination compounds theory and applications in inorganic chemistry

    CERN Document Server

    Nakamoto, Kazuo

    2008-01-01

    The Sixth Edition of this classic work comprises the most comprehensive and current guide to infrared and Raman spectra of inorganic, organometallic, bioinorganic, and coordination compounds. From fundamental theories of vibrational spectroscopy to applications in a variety of compound types, this has been extensively updated. New topics include the theoretical calculations of vibrational frequencies (DFT method), chemical synthesis by matrix co-condensation reactions, time-resolved Raman spectroscopy, and more. This volume is a core reference for chemists and medical professionals working with infrared or Raman spectroscopies and an excellent textbook for graduate courses.

  8. Gas phase infrared spectra and corresponding DFT calculations of α, ω-diphenylpolyenes

    Science.gov (United States)

    Biemann, Lars; Braun, Michaela; Kleinermanns, Karl

    2010-01-01

    We present gas phase Fourier Transform Infrared (FTIR) spectra of the homologue series of α, ω-diphenylpolyenes consisting of trans- and cis-stilbene, diphenylbutadiene (DPB) and diphenylhexatriene (DPH) obtained by a fast thermal heating technique that enables vaporization without decomposition. Infrared marker bands for the cis-isomers of the polyenes have been identified by density functional calculations at the B3LYP/TZVP level of theory. The all trans isomers of DPB and DPH do not interconvert to the cis-isomers in the gas phase at 200 °C.

  9. Infrared spectra and structures of anionic complexes of cobalt with carbon dioxide ligands.

    Science.gov (United States)

    Knurr, Benjamin J; Weber, J Mathias

    2014-06-12

    We present infrared photodissociation spectra of [Co(CO2)n](-) ions (n = 3-11) in the wavenumber region 1000-2400 cm(-1), interpreted with the aid of density functional theory calculations. The spectra are dominated by the signatures of a core ion showing bidentate interaction of two CO2 ligands with the Co atom, each forming C-Co and O-Co bonds. This structural motif is very robust and is only weakly affected by solvation with additional CO2 solvent molecules. The Co atom is in oxidation state +1, and both CO2 ligands carry a negative charge.

  10. Topological structure effect on far-infrared spectra in a GaAs/InAs nanoring

    Institute of Scientific and Technical Information of China (English)

    Gu Li-Ying; Li Yan-Fang; Chu Wei-Dong; Wei Ying-Hui

    2012-01-01

    On the basis of the growth mechanism of a GaAs/InAe nanoring,we propose a fine model which reflects the confinement details of real nanoring.Through calculations of the two-electron energy and far-infrared (FIR) spectra,we find that the ring topological structure and electron-electron interaction have great influence on the FIR spectra.The two unknown transition peaks in the experiment are determined theoretically.The theoretical results are in good agreement with the experiments.

  11. Infrared Spectra and Chemical Abundance of Methyl Propionate in Icy Astrochemical Conditions

    CERN Document Server

    Sivaraman, B; Das, A; Gopakumar, G; Majumdar, L; Chakrabarti, S K; Subramanian, K P; Sekhar, B N Raja; Hada, M

    2014-01-01

    We carried out an experiment in order to obtain the InfraRed (IR) spectra of methyl propionate (CH3CH2COOCH3) in astrochemical conditions and present the IR spectra for future identification of this molecule in the InterStellar Medium (ISM). The experimental IR spectrum is compared with the theoretical spectrum and an attempt was made to assign the observed peak positions to their corresponding molecular vibrations in condensed phase. Moreover, our calculations suggest that methyl propionate must be synthesized efficiently within the complex chemical network of the ISM and therefore be present in cold dust grains, awaiting identification.

  12. Fast forward modeling of Titan's infrared spectra to invert VIMS/Cassini hyperspectral images

    Science.gov (United States)

    Rodriguez, S.; Le Mouélic, Stéphane; Rannou, P.; Combe, J.-P.; Corre, L.L.; Tobie, G.; Barnes, J.W.; Sotin, Christophe; Brown, R.H.; Baines, K.H.; Buratti, B.J.; Clark, R.N.; Nicholson, P.D.

    2009-01-01

    The surface of Titan, the largest icy moon of Saturn, is veiled by a very thick and hazy atmosphere. The Visual and Infrared Mapping Spectrometer onboard the Cassini spacecraft, in orbit around Saturn since July 2004, conduct an intensive survey of Titan with the objective to understand the complex nature of the atmosphere and surface of the mysterious moon and the way they interact. Accurate radiative transfer modeling is necessary to analyze Titan's infrared spectra, but are often very computer resources demanding. As Cassini has gathered hitherto millions of spectra of Titan and will still observe it until at least 2010, we report here on the development of a new rapid, simple and versatile radiative transfer model specially designed to invert VIMS datacubes. ?? 2009 IEEE.

  13. Hydrogen sulfide on Io - Evidence from telescopic and laboratory infrared spectra

    Science.gov (United States)

    Nash, Douglas B.; Howell, Robert R.

    1989-01-01

    Evidence is reported for hydrogen sulfide on Io's surface. An infrared band at 3.915 (+ or - 0.015) micrometers in several ground-based spectra of Io can be accounted for by reflectance from H2S frost deposited on or cocondensed with sulfur dioxide frost. Temporal variation in the occurrence and intensity of the band suggests that condensed H2S on Io's surface is transient, implying a similar variation of H2S abundance in Io's atmosphere.

  14. Genetic parameters for methane emissions predicted from milk mid-infrared spectra in dairy cows

    OpenAIRE

    Kandel, Purna Bhadra; Vanrobays, Marie-Laure; Vanlierde, Amélie; Dehareng, Frédéric; Froidmont, Eric; Pierre DARDENNE; Lewis, E.; Buckley, F.; Deighton, MH; McParland, S.; Gengler, Nicolas; Soyeurt, Hélène

    2013-01-01

    Genetic selection of low methane (CH4) emitting animals is additive and permanent but the difficulties associated with individual CH4 measurement result in a paucity of records required to estimate genetic variability of CH4 traits. Recently, it was shown that direct quantification of CH4 emissions by mid-infrared spectroscopy (MIR) from milk. The CH4 prediction equation was developed using 452 SF6 CH4 measurements with associated milk spectra and the calibration equation wa...

  15. Infrared spectroscopy and luminescence spectra of Yb3+ doped ZrO2 nanophosphor

    Directory of Open Access Journals (Sweden)

    Raunak Kumar Tamrakar

    2015-07-01

    Full Text Available The present paper reports infrared spectroscopy and luminescence spectra of Yb3+ doped ZrO2 nanophosphor. Sample was prepared by combustion synthesis method (CSM for the variable concentration of ytterbium. The low temperature synthesis method was suitable for large scale production present method is an eco-friendly method as well as less time taking method as compared to other methods. The synthesized samples were characterized by X-ray diffraction (XRD technique; scanning electron microscopy (SEM, transmission electron microscopy (TEM and Fourier transform infrared spectroscopy (FTIR technique. The crystal size was calculated by Scherer's formula. The particle size distribution in prepared sample was determined by SEM and TEM study. The photoluminescence spectra was recorded under the 980 nm laser excitation with the variable concentration of ytterbium. Here the PL intensity increases with increasing the concentration of ytterbium. No concentration quenching were observed. The PL emission spectra shows intense emission peaks at 987, 998 and 1021 nm all in infrared regions.

  16. CRIRES-POP: A library of high resolution spectra in the near-infrared

    CERN Document Server

    Lebzelter, T; Uttenthaler, S; Ramsay, S; Hartman, H; Nieva, M -F; Przybilla, N; Smette, A; Wahlgren, G M; Wolff, B; Hussain, G A J; Kaeufl, H U; Seemann, U

    2012-01-01

    New instrumental capabilities and the wealth of astrophysical information extractable from the near-infrared wavelength region have led to a growing interest in the field of high resolution spectroscopy at 1-5 mu. We aim to provide a library of observed high-resolution and high signal-to-noise-ratio near-infrared spectra of stars of various types throughout the Hertzsprung-Russell diagram. This is needed for the exploration of spectral features in this wavelength range and for comparison of reference targets with observations and models. High quality spectra were obtained using the CRIRES near-infrared spectrograph at ESO's VLT covering the range from 0.97 to 5.3 mu at high spectral resolution. Accurate wavelength calibration and correction for of telluric lines were performed by fitting synthetic transmission spectra for the Earth's atmosphere to each spectrum individually. We describe the observational strategy and the current status and content of the library which includes 13 objects. The first examples o...

  17. Source brightness fluctuation correction of solar absorption fourier transform mid infrared spectra

    Directory of Open Access Journals (Sweden)

    T. Ridder

    2011-06-01

    Full Text Available The precision and accuracy of trace gas observations using solar absorption Fourier Transform infrared spectrometry depend on the stability of the light source. Fluctuations in the source brightness, however, cannot always be avoided. Current correction schemes, which calculate a corrected interferogram as the ratio of the raw DC interferogram and a smoothed DC interferogram, are applicable only to near infrared measurements. Spectra in the mid infrared spectral region below 2000 cm−1 are generally considered uncorrectable, if they are measured with a MCT detector. Such measurements introduce an unknown offset to MCT interferograms, which prevents the established source brightness fluctuation correction. This problem can be overcome by a determination of the offset using the modulation efficiency of the instrument. With known modulation efficiency the offset can be calculated, and the source brightness correction can be performed on the basis of offset-corrected interferograms. We present a source brightness fluctuation correction method which performs the smoothing of the raw DC interferogram in the interferogram domain by an application of a running mean instead of high-pass filtering the corresponding spectrum after Fourier transformation of the raw DC interferogram. This smoothing can be performed with the onboard software of commercial instruments. The improvement of MCT spectra and subsequent ozone profile and total column retrievals is demonstrated. Application to InSb interferograms in the near infrared spectral region proves the equivalence with the established correction scheme.

  18. Baseline Correction of Diffuse Reflection Near-Infrared Spectra Using Searching Region Standard Normal Variate (SRSNV).

    Science.gov (United States)

    Genkawa, Takuma; Shinzawa, Hideyuki; Kato, Hideaki; Ishikawa, Daitaro; Murayama, Kodai; Komiyama, Makoto; Ozaki, Yukihiro

    2015-12-01

    An alternative baseline correction method for diffuse reflection near-infrared (NIR) spectra, searching region standard normal variate (SRSNV), was proposed. Standard normal variate (SNV) is an effective pretreatment method for baseline correction of diffuse reflection NIR spectra of powder and granular samples; however, its baseline correction performance depends on the NIR region used for SNV calculation. To search for an optimal NIR region for baseline correction using SNV, SRSNV employs moving window partial least squares regression (MWPLSR), and an optimal NIR region is identified based on the root mean square error (RMSE) of cross-validation of the partial least squares regression (PLSR) models with the first latent variable (LV). The performance of SRSNV was evaluated using diffuse reflection NIR spectra of mixture samples consisting of wheat flour and granular glucose (0-100% glucose at 5% intervals). From the obtained NIR spectra of the mixture in the 10 000-4000 cm(-1) region at 4 cm intervals (1501 spectral channels), a series of spectral windows consisting of 80 spectral channels was constructed, and then SNV spectra were calculated for each spectral window. Using these SNV spectra, a series of PLSR models with the first LV for glucose concentration was built. A plot of RMSE versus the spectral window position obtained using the PLSR models revealed that the 8680–8364 cm(-1) region was optimal for baseline correction using SNV. In the SNV spectra calculated using the 8680–8364 cm(-1) region (SRSNV spectra), a remarkable relative intensity change between a band due to wheat flour at 8500 cm(-1) and that due to glucose at 8364 cm(-1) was observed owing to successful baseline correction using SNV. A PLSR model with the first LV based on the SRSNV spectra yielded a determination coefficient (R2) of 0.999 and an RMSE of 0.70%, while a PLSR model with three LVs based on SNV spectra calculated in the full spectral region gave an R2 of 0.995 and an RMSE of

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

    Science.gov (United States)

    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.

  20. Infrared absorption spectra of transition metals-doped soda lime silica glasses

    Science.gov (United States)

    Khalil, E. M. A.; ElBatal, F. H.; Hamdy, Y. M.; Zidan, H. M.; Aziz, M. S.; Abdelghany, A. M.

    2010-03-01

    Infrared (IR) absorption spectra of some prepared undoped and transition metals-doped soda-lime-silicate glasses have been studied in the region of 400-4000 cm -1. IR spectra were analyzed to determine and differentiate the various vibrational modes by applying a deconvolution method to the IR spectra. Although the first sight reveals close similarity between the different transition metal- (TM) doped samples; careful inspection indicates some minor differences depending on the type of TM ions. These observed data are correlated with similar energy of the 3d orbitals of TM atoms in the neutral state and when the atoms are ionized, the 3d orbitals becomes more stable than the 4 s orbitals.

  1. Phase thickness approach for determination of thin film refractive index dispersion from transmittance spectra

    Science.gov (United States)

    Nenkov, M. R.; Pencheva, T. G.

    2008-06-01

    A novel approach for determination of refractive index dispersion n(λ ) and thickness d of thin films of negligible absorption and weak dispersion is proposed. The calculation procedure is based on determination of the phase thickness of the film in the spectral region of measured transmittance data. All points of measured spectra are included in the calculations. Barium titanate and titanium oxide thin films are investigated and their n(λ ) and d are calculated. The approach is validated using Swanepoel's method and it is found to be applicable for relatively thinner films when measured transmittance spectra have one minimum and one maximum only.

  2. Water Vapor in Titan’s Stratosphere from Cassini CIRS Far-infrared Spectra

    Science.gov (United States)

    Cottini, Valeria; Nixon, C. A.; Jennings, D. E.; Anderson, C. M.; Gorius, N.; Bjoraker, G. L.; Coustenis, A.; Teanby, N. A.; Achterberg, R. K.; Bézard, B.; de Kok, R.; Lellouch, E.; Irwin, P. G. J.; Flasar, F. M.; Bampasidis, G.

    2012-10-01

    We will report the measurement of water vapor in Titan’s stratosphere (Cottini et al. 2012), using the Cassini Composite Infrared Spectrometer (CIRS, Flasar et al. 2004). CIRS senses water emissions in the far infrared spectral region near 50 microns, which we have modeled using a radiative transfer code (NEMESIS, Irwin et al. 2008). From the analysis of nadir spectra we have derived a mixing ratio of 0.14 ± 0.05 ppb at an altitude of 97 km, which corresponds to an integrated (from 0 to 600 km) surface normalized column abundance of 3.7±1.3 × 1014 molecules/cm2. In the latitude range 80°S to 30°N we see no evidence for latitudinal variations in these abundances within the error bars. Using limb observations, we obtained mixing ratios of 0.13 ± 0.04 ppb at an altitude of 115 km and 0.45 ± 0.15 ppb at an altitude of 230 km, confirming that the water abundance has a positive vertical gradient as predicted by previous photochemical models. We have also fitted our data using scaling factors of 0.1-0.6 to these photochemical model profiles, indicating that the models over-predict the water abundance in Titan’s lower stratosphere. Valeria Cottini is supported by the NASA Postdoctoral Program. References Cottini V. et al., 2012. Detection of water vapor in Titan’s atmosphere from Cassini/CIRS infrared spectra. Icarus, 220, 2, 855-862 Flasar, F.M., and 44 colleagues, 2004. Exploring the Saturn system in the thermal infrared: The Composite Infrared Spectrometer. Space Sci. Rev., 115, 169-297 Irwin, P.G.J., et al., 2008. The NEMESIS planetary atmosphere radiative transfer and retrieval tool. J. Quant. Spectrosc. Radiat. Trans., 109, 1136-1150.

  3. [Maize Hybrid Seed Purity Identification Based on Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectra].

    Science.gov (United States)

    Li, Tian-xin; Jia, Shi-qiang; Liu, Xu; Zhao, Sheng-yi; Ran, Hang; Yan, Yan-lu; An, Dong

    2015-12-01

    This article explore the feasibility of using Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectroscopy (908.1-1677.2 nm wavelength range) to identify maize hybrid purity, and compare the performance of NIR and NIT spectroscopy. Principle Component Analysis (PCA) and Orthogonal Linear Discriminant Analysis (OLDA) were used to reduce the dimension of spectra which have been pretreated by first derivative and vector normalization. The hybrid purity identification model of Nonghua101 and Jingyu16 were built by SVM. Models based on NIR spectra obtained correct identification rate as 100% and 90% for Nonghua101 and Jingyu16 respectively. But NIR spectra were greatly influenced by the placement of seeds, and there existed significant difference between NIR spectra of embryo and non-embryo side. Models based on NIT spectroscopy yielded correct identification rate as 98% both for Nonghua101 and Jingyu16. NIT spectra of embryo and non-embryo side were highly similar. The results indicate that it is feasible to identify maize hybrid purity based on NIR and NIT spectroscopy, and NIT spectroscopy is more suitable to analyze single seed kernel than NIR spectroscopy.

  4. Analysis of Index Gases of Coal Spontaneous Combustion Using Fourier Transform Infrared Spectrometer

    Directory of Open Access Journals (Sweden)

    Xiaojun Tang

    2014-01-01

    Full Text Available Analysis of the index gases of coal for the prevention of spontaneous combustion is of great importance for the enhancement of coal mine safety. In this work, Fourier Transform Infrared Spectrometer (FTIRS is presented to be used to analyze the index gases of coal in real time to monitor spontaneous combustion conditions. Both the instrument parameters and the analysis method are introduced at first by combining characteristics of the absorption spectra of the target analyte with the analysis requirements. Next, more than ten sets of the gas mixture containing ten components (CH4, C2H6, C3H8, iso-C4H10, n-C4H10, C2H4, C3H6, C2H2, CO, and CO2 are included and analyzed with a Spectrum Two FTIRS made by Perkin Elmer. The testing results show that the detection limit of most analytes is less than 2×10-6. All the detection limits meet the monitoring requirements of coal spontaneous combustion in China, which means that FTIRS may be an ideal instrument and the analysis method used in this paper is sufficient for spontaneous combustion gas monitoring on-line and even in situ, since FTIRS has many advantages such as fast analysis, being maintenance-free, and good safety.

  5. [Research on the inner wall condition monitoring method of ring forgings based on infrared spectra].

    Science.gov (United States)

    Fu, Xian-bin; Liu, Bin; Wei, Bin; Zhang, Yu-cun; Liu, Zhao-lun

    2015-01-01

    In order to grasp the inner wall condition of ring forgings, an inner wall condition monitoring method based on infrared spectra for ring forgings is proposed in the present paper. Firstly, using infrared spectroscopy the forgings temperature measurement system was built based on the three-level FP-cavity LCTF. The two single radiation spectra from the forgings' surface were got using the three-level FP-cavity LCTF. And the temperature measuring of the surface forgings was achieved according to the infrared double-color temperature measuring principle. The measuring accuracy can be greatly improved by this temperature measurement method. Secondly, on the basis of the Laplace heat conduction differential equation the inner wall condition monitoring model was established by the method of separating variables. The inner wall condition monitoring of ring forgings was realized via combining the temperature data and the forgings own parameter information. Finally, this method is feasible according to the simulation experiment. The inner wall condition monitoring method can provide the theoretical basis for the normal operating of the ring forgings.

  6. Blood species identification using Near-Infrared diffuse transmitted spectra and PLS-DA method

    Science.gov (United States)

    Zhang, Linna; Zhang, Shengzhao; Sun, Meixiu; Wang, Zhennan; Li, Hongxiao; Li, Yingxin; Li, Gang; Lin, Ling

    2016-05-01

    Blood species identification is of great significance for blood supervision and wildlife investigations. The current methods used to identify the blood species are destructive. Near-Infrared spectroscopy method is known for its non-invasive properties. In this research, we combined Near-Infrared diffuse transmitted spectra and Partial Least Square Discrimination Analysis (PLS-DA) to identify three blood species, including macaque, human and mouse. Blind test and external test were used to assess the PLS-DA model. The model performed 100% accuracy in its identification between three blood species. This approach does not require a specific knowledge of biochemical features for each individual class but relies on a spectroscopic statistical differentiation of the whole components. This is the first time to demonstrate Near-Infrared diffuse transmitted spectra have the ability to identify the species of origin of blood samples. The results also support a good potential of absorption and scattering spectroscopy for species identification in practical applications for real-time detection.

  7. M-type asteroids in the mid-infrared: thermal inertias and emissivity spectra

    Science.gov (United States)

    Landsman, Zoe A.; Emery, Joshua P.; Campins, Humberto

    2016-10-01

    The M-type asteroid taxon has been inferred to contain metallic asteroids. This inference comes mainly from spectral analogy to iron meteorites and from the observation of high radar albedos among M-types. There is, nevertheless, evidence for significant compositional diversity within the M-type population. Spectral signatures of both high-temperature silicates (λ~0.9 μm) and hydrated minerals (λ~3 μm) are common in this group. The nature of the M-types is, therefore, still not well understood. In order to further test the hypothesis that many M-types are metallic, we have undertaken an observational study at mid-infrared wavelengths (5.2 – 38 μm). Our aim is to characterize the silicate composition and the thermal properties of a sample of M-type asteroids. If metallic, we expect relatively high thermal inertia and an absence of silicate emissivity features. The spectra we analyze were measured with the InfraRed Spectrograph (IRS) on the Spitzer Space Telescope. We present emissivity spectra and the initial results of thermophysical modeling, including derived thermal inertias. We chose our sample because these asteroids have also been observed at complementary wavelengths, such as visible, near-infrared and radar, which places further constraints on the interpretation of our results.

  8. Does Nonlinear Modeling Play a Role in Plasmid Bioprocess Monitoring using Fourier Transform Infrared Spectra?

    Science.gov (United States)

    Lopes, Marta B; Calado, Cecília R C; Figueiredo, Mário A T; Bioucas-Dias, José M

    2016-11-16

    The monitoring of biopharmaceutical products using Fourier transform infrared (FT-IR) spectroscopy relies on calibration techniques involving the acquisition of spectra of bioprocess samples along the process. The most commonly used method for that purpose is partial least squares (PLS) regression, under the assumption that a linear model is valid. Despite being successful in the presence of small nonlinearities, linear methods may fail in the presence of strong nonlinearities. This paper studies the potential usefulness of nonlinear regression methods for predicting, from in situ near-infrared (NIR) and mid-infrared (MIR) spectra acquired in high-throughput mode, biomass and plasmid concentrations in Escherichia coli DH5-α cultures producing the plasmid model pVAX-LacZ. The linear methods PLS and ridge regression (RR) are compared with their kernel (nonlinear) versions, kPLS and kRR, as well as with the (also nonlinear) relevance vector machine (RVM) and Gaussian process regression (GPR). For the systems studied, RR provided better predictive performances compared to the remaining methods. Moreover, the results point to further investigation based on larger data sets whenever differences in predictive accuracy between a linear method and its kernelized version could not be found. The use of nonlinear methods, however, shall be judged regarding the additional computational cost required to tune their additional parameters, especially when the less computationally demanding linear methods herein studied are able to successfully monitor the variables under study.

  9. An original data treatment for infrared spectra of organic matter, application to extracted soil organic matter

    Science.gov (United States)

    Gomes Rossin, Bruna; Redon, Roland; Raynaud, Michel; Nascimento, Nadia Regina; Mounier, Stéphane

    2017-04-01

    Infrared spectra of extracted organic matter are easy and rapid to do, but generally hard to interpreted over the presence or not of certain organic functions. Indeed, the organic matter is a complex mixture of molecules often having absorption overlapping and it is also difficult to have a well calibrated or normalised spectra due to the difficulty to have a well known solid content or homogeneity for a sample (Monakhova et al. 2015, Tadini et al. 2015, Bardy et al. 2008). In this work, the IRTF (InfraRed Fourier Transform) spectra were treated by an original algorithm developed to obtain the principal components of the IRTF spectra and their contributions for each sample. This bilinear decomposition used a PCA initialisation and the principal components were estimated from vectors calculated by PCA and linearly combined to provide non-negative signals minimizing a criterion based on cross-correlation. Hence, using this decomposition, it is possible to define IRTF signal of organic matter fractions like humic acid or fulvic acid depending on their origin like surface of depth of soil profiles. The method was used on a set of sample from Upper Negro River Basin (Amazon, Brazil) (Bueno,2009), where three soils sequences from surface to two meter depth containing 10 slices each. The sequences were sampled on a podzol well drain, a hydromorphic podzol and a cryptopodzol. From the IRTF data five representative component spectra were defined for all the extracted organic matter , and using other chemical composition information, a mechanism of organic matter fate is proposed to explain the observed results. Bardy, M., E. Fritsch, S. Derenne, T. Allard, N. R. do Nascimento, and G. T. Bueno. 2008. "Micromorphology and Spectroscopic Characteristics of Organic Matter in Waterlogged Podzols of the Upper Amazon Basin." Geoderma 145 (3-4): 222-30. Bueno, G.T. Appauvrissement et podzolisation des latérites du baissin du Rio Negro et gênese dês Podzols dans le haut bassin

  10. Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of ethylmethyldichlorogermane

    Science.gov (United States)

    Klaeboe, Peter; Nielsen, Claus J.; Horn, Anne; Guirgis, Gamil A.; Wurrey, Charles J.

    2010-07-01

    Raman spectra of ethylmethyldichlorogermane (CH 3CH 2GeCl 2CH 3) as a liquid were recorded at 293 K and polarization data were obtained. Additional Raman spectra were recorded at various temperatures between 293 and 154 K, and intensity changes of certain bands with temperature were detected. The sample was also investigated as amorphous and crystalline solids on a cold finger of copper at 78 K. The infrared spectra have been studied as a vapour in the 4000-400 and 500-100 cm -1 regions and as amorphous and crystalline solids at 78 K. No Raman or infrared bands present in the liquid seemed to vanish completely upon crystallization, but considerable intensity changes were observed, indicating a partly crystallization. The compound exists a priori in two conformers, anti and gauche, and the experimental results suggest an equilibrium in which the anti conformer has 0.6 kJ mol -1 lower enthalpy than gauche in the liquid. In the partly crystalline solid, however, the results indicate gauche to be preferred in the crystal lattice. DFT/B3LYP, CBS-QB3 and G2 calculations were carried out indicating a conformational enthalpy difference Δ H( gauche- anti) between 0.8 and 1.5 kJ mol -1, somewhat higher than the experimental value. Vibrational frequencies, infrared and Raman intensities, and polarization ratios for the anti and gauche conformers were calculated. Anharmonic vibrational wavenumbers were derived in B3LYP/cc-pVTZ. In most cases these values gave a good agreement with the experimental results for the anti and gauche conformers.

  11. Background correction in near-infrared spectra of plant extracts by orthogonal signal correction

    Institute of Scientific and Technical Information of China (English)

    QU Hai-bin; OU Dan-lin; CHENG Yi-yu

    2005-01-01

    In near-infrared (NIR) analysis of plant extracts, excessive background often exists in near-infrared spectra. The detection of active constituents is difficult because of excessive background, and correction of this problem remains difficult. In this work, the orthogonal signal correction (OSC) method was used to correct excessive background. The method was also compared with several classical background correction methods, such as offset correction, multiplicative scatter correction (MSC),standard normal variate (SNV) transformation, de-trending (DT), first derivative, second derivative and wavelet methods. A simulated dataset and a real NIR spectral dataset were used to test the efficiency of different background correction methods. The results showed that OSC is the only effective method for correcting excessive background.

  12. Retrieval of Precise Radial Velocities from Near-Infrared High Resolution Spectra of Low Mass Stars

    CERN Document Server

    Gao, Peter; Gagné, Jonathan; Furlan, Elise; Bottom, Michael; Anglada-Escudé, Guillem; White, Russel; Davison, Cassy; Beichman, Charles; Brinkworth, Carolyn; Johnson, John; Ciardi, David; Wallace, James; Mennesson, Bertrand; von Braun, Kaspar; Vasisht, Gautam; Prato, Lisa; Kane, Stephen; Tanner, Angelle; Crawford, Timothy; Latham, David; Rougeot, Raphaël; Geneser, Claire; Catanzarite, Joseph

    2016-01-01

    Given that low-mass stars have intrinsically low luminosities at optical wavelengths and a propensity for stellar activity, it is advantageous for radial velocity (RV) surveys of these objects to use near-infrared (NIR) wavelengths. In this work we describe and test a novel RV extraction pipeline dedicated to retrieving RVs from low mass stars using NIR spectra taken by the CSHELL spectrograph at the NASA Infrared Telescope Facility, where a methane isotopologue gas cell is used for wavelength calibration. The pipeline minimizes the residuals between the observations and a spectral model composed of templates for the target star, the gas cell, and atmospheric telluric absorption; models of the line spread function, continuum curvature, and sinusoidal fringing; and a parameterization of the wavelength solution. The stellar template is derived iteratively from the science observations themselves without a need for separate observations dedicated to retrieving it. Despite limitations from CSHELL's narrow wavelen...

  13. THE INFRARED SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS WITH SOME OR ALL HYDROGEN ATOMS REMOVED

    Energy Technology Data Exchange (ETDEWEB)

    Bauschlicher, Charles W. Jr. [Entry Systems and Technology Division, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, CA 94035 (United States); Ricca, Alessandra, E-mail: Charles.W.Bauschlicher@nasa.gov, E-mail: Alessandra.Ricca-1@nasa.gov [Carl Sagan Center, SETI Institute, 189 Bernardo Avenue, Mountain View, CA 94043 (United States)

    2013-10-20

    The loss of one hydrogen from C{sub 96}H{sub 24} does not significantly affect the infrared spectra of the neutral, cation, or anion. Excluding a very weak C-C stretching band at 5.1 μm, the loss of two adjacent duo hydrogens does not significantly affect the spectra compared with the parent. Removing all of the hydrogen atoms significantly increases the intensity of the new C-C stretching band, and, for the cation, shifts it to a longer (5.2 μm) wavelength. Observations show a feature near 5.25 μm, which has been attributed to overtone and combination bands from polycyclic aromatic hydrocarbons (PAHs). This current work suggests that dehydrogenated PAHs might also contribute to this band, but its weakness implies that fully dehydrogenated cationic or dicationic species are very rare.

  14. Eliminating the interference pattern in near-infrared spectra used for identification of thin plastic foils.

    Science.gov (United States)

    Jeszenszky, Eva; Kocsányi, Lászlo; Richter, Péter

    2004-06-01

    A Fourier type filtering method is proposed for the pretreatment of near-infrared (NIR) spectra of thin (plastic foils before their identification by means of multivariate calibration methods. The interference of multiply reflected beams from the boundary surfaces of the foil causes a disturbing signal component in the spectrum and the identification becomes impossible. The purpose of the filtering is to eliminate the interference pattern from the spectrum. In the Fourier transformed NIR spectrum against the wavenumber there appears a discrete spectral component caused by the interference. This component can be recognized and cut off. After inverse Fourier transformation of such pretreated spectra, absorption peaks are free from interference modulation, so application of multivariate calibration methods is much more effective. With principal component analysis (PCA) on cluster plots, visual distinction between different plastics becomes possible. Correct class membership is provided by use of the Mahalanobis distance.

  15. Linear Absorption and Two-Dimensional Infrared Spectra of N-Methylacetamide in Chloroform Revisited : Polarizability and Multipole Effects

    NARCIS (Netherlands)

    Jansen, Thomas L. C.

    2014-01-01

    The effect of solvent polarizability and multipole effects on the amide I vibrational spectra of a peptide unit is investigated. Four molecular dynamics force fields of increasing complexity for the solvent are used to model both the linear absorption and two-dimensional infrared spectra. It is obse

  16. Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jian, E-mail: jianliupku@pku.edu.cn [Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); State Key Joint Laboratory of Environmental Simulation and Pollution Control, College of Environmental Sciences and Engineering, Peking University, Beijing 100871 (China); Zhang, Zhijun [Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)

    2016-01-21

    Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems.

  17. Vacuum ultraviolet and infrared spectra of condensed methyl acetate on cold astrochemical dust analogs

    Energy Technology Data Exchange (ETDEWEB)

    Sivaraman, B. [Space and Atmospheric Sciences Division, Physical Research Laboratory, Ahmedabad 380009 (India); Nair, B. G.; Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Lo, J.-I.; Cheng, B.-M. [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Kundu, S.; Davis, D.; Prabhudesai, V.; Krishnakumar, E. [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Mumbai 400005 (India); Raja Sekhar, B. N., E-mail: bhala@prl.res.in [B-4, Indus-1, BARC Spectroscopy Lab at Indus-1, Atomic and Molecular Physics Division, BARC, Mumbai and RRCAT, Indore 452013 (India)

    2013-12-01

    Following the recent report of the first identification of methyl acetate (CH{sub 3}COOCH{sub 3}) in the interstellar medium (ISM), we have carried out vacuum ultraviolet (VUV) and infrared (IR) spectroscopy studies on methyl acetate from 10 K until sublimation in an ultrahigh vacuum chamber simulating astrochemical conditions. We present the first VUV and IR spectra of methyl acetate relevant to ISM conditions. Spectral signatures clearly showed molecular reorientation to have started in the ice by annealing the amorphous ice formed at 10 K. An irreversible phase change from amorphous to crystalline methyl acetate ice was found to occur between 110 K and 120 K.

  18. Infrared spectra of rubidium and cesium diaquatetrachloro-manganates. II. External vibrations of the water molecules

    Science.gov (United States)

    Stefov, Viktor; Šoptrajanov, Bojan; Petruševski, Vladimir

    1992-03-01

    Three bands of librational origin are found in the infrared spectra of Rb 2[MnCl 4 (H 2O) 2] and of its cesium analogue. On the basis of the behaviour on partial deuteration, the band having the lowest frequency can be attributed to a mode which is essentially rocking in character. The remaining two librations are the result of the partial mixing of the twisting and wagging modes. For the HDO molecules the out-of-plane ( oop) modes are mixed to a much higher degree, giving rise to modes which are best described as oop motions of the proton (H-motion) and the deuteron (D-motion) respectively.

  19. Interpreting the near-infrared spectra of the 'golden standard' Type Ia supernova 2005cf

    CERN Document Server

    Gall, E E E; Kromer, M; Sim, S A; Benetti, S; Blanc, G; Elias-Rosa, N; Hillebrandt, W

    2012-01-01

    We present nine near-infrared (NIR) spectra of supernova (SN) 2005cf at epochs from -10 d to +42 d with respect to B-band maximum, complementing the existing excellent data sets available for this prototypical Type Ia SN at other wavelengths. The spectra show a time evolution and spectral features characteristic of normal Type Ia SNe, as illustrated by a comparison with SNe 1999ee, 2002bo and 2003du. The broad-band spectral energy distribution (SED) of SN 2005cf is studied in combined ultraviolet (UV), optical and NIR spectra at five epochs between ~ 8 d before and ~ 10 d after maximum light. We also present synthetic spectra of the hydrodynamic explosion model W7, which reproduce the key properties of SN 2005cf not only at UV-optical as previously reported, but also at NIR wavelengths. From the radiative-transfer calculations we infer that fluorescence is the driving mechanism that shapes the SED of SNe Ia. In particular, the NIR part of the spectrum is almost devoid of absorption features, and instead domin...

  20. Post-maximum near infrared spectra of SN 2014J: A search for interaction signatures

    CERN Document Server

    Sand, D J; Banerjee, D P K; Marion, G H; Diamond, T R; Joshi, V; Parrent, J T; Phillips, M M; Stritzinger, M D; Venkataraman, V

    2016-01-01

    We present near infrared (NIR) spectroscopic and photometric observations of the nearby Type Ia SN 2014J. The seventeen NIR spectra span epochs from +15.3 to +92.5 days after $B$-band maximum light, while the $JHK_s$ photometry include epochs from $-$10 to +71 days. This data is used to constrain the progenitor system of SN 2014J utilizing the Pa$\\beta$ line, following recent suggestions that this phase period and the NIR in particular are excellent for constraining the amount of swept up hydrogen-rich material associated with a non-degenerate companion star. We find no evidence for Pa$\\beta$ emission lines in our post-maximum spectra, with a rough hydrogen mass limit of $\\lesssim$0.1 $M_{\\odot}$, which is consistent with previous limits in SN 2014J from late-time optical spectra of the H$\\alpha$ line. Nonetheless, the growing dataset of high-quality NIR spectra holds the promise of very useful hydrogen constraints.

  1. Spectroscopy across the brown dwarf/planetary mass boundary - I. Near-infrared JHK spectra

    CERN Document Server

    Patience, J; De Rosa, R J; Vigan, A; Witte, S; Rice, E; Helling, Ch; Hauschildt, P

    2012-01-01

    With a uniform VLT SINFONI data set of nine targets, we have developed an empirical grid of J,H,K spectra of the atmospheres of objects estimated to have very low substellar masses of \\sim5-20 MJup and young ages of \\sim1-50 Myr. Most of the targets are companions, objects which are especially valuable for comparison with atmosphere and evolutionary models, as they present rare cases in which the age is accurately known from the primary. Based on the sample youth, all objects are expected to have low surface gravity, and this study investigates the critical early phases of the evolution of substellar objects. The spectra are compared with grids of five different theoretical atmosphere models. This analysis represents the first systematic model comparison with infrared spectra of young brown dwarfs. The fits to the full JHK spectra of each object result in a range of best fit effective temperatures of +/-150-300K whether or not the full model grid or a subset restricted to lower log(g) values is used. This eff...

  2. 500 Days of SN 2013dy: spectra and photometry from the ultraviolet to the infrared

    CERN Document Server

    Pan, Y -C; Challis, P; Clubb, K I; Filippenko, A V; Folatelli, G; Fox, O D; Graham, M L; Hillebrandt, W; Kirshner, R P; Kromer, M; Lee, W H; Pakmor, R; Patat, F; Phillips, M M; Pignata, G; Roepke, F; Seitenzahl, I; Silverman, J M; Simon, J D; Sternberg, A; Stritzinger, M D; Taubenberger, S; Vinko, J; Wheeler, J C; Zheng, W

    2015-01-01

    SN 2013dy is a relatively normal SN Ia for which we have compiled an extraordinary dataset spanning from 0.1 to ~ 500 days after explosion. We present 10 epochs of ultraviolet (UV) through near-infrared (NIR) spectra with HST/STIS, 48 epochs of optical spectra (15 of them having high resolution), and more than 500 photometric observations in the BVrRiIZYJH bands. SN 2013dy has a somewhat broad and slowly declining light curve (delta m(B) = 0.92 mag), shallow Si II 6355 absorption, and a low velocity gradient. We detect strong C II in our earliest spectra, probing unburned progenitor material in the outermost layers of the SN ejecta, but this feature fades within a few days. The UV continuum of SN 2013dy, which is strongly affected by the metal abundance of the progenitor star, indicates that SN 2013dy had a relatively high-metallicity progenitor. Examining the largest single set of high-resolution spectra for a SN Ia, we find no evidence of variable absorption from circumstellar material. Combining our UV spe...

  3. Simulated aging of lubricant oils by chemometric treatment of infrared spectra: potential antioxidant properties of sulfur structures.

    Science.gov (United States)

    Amat, Sandrine; Braham, Zeineb; Le Dréau, Yveline; Kister, Jacky; Dupuy, Nathalie

    2013-03-30

    Lubricant oils are complex mixtures of base oils and additives. The evolution of their performance over time strongly depends on its resistance to thermal oxidation. Sulfur compounds revealed interesting antioxidant properties. This study presents a method to evaluate the lubricant oil oxidation. Two samples, a synthetic and a paraffinic base oils, were tested pure and supplemented with seven different sulfur compounds. An aging cell adapted to a Fourier Transform InfraRed (FT-IR) spectrometer allows the continuous and direct analysis of the oxidative aging of base oils. Two approaches were applied to study the oxidation/anti-oxidation phenomena. The first one leads to define a new oxidative spectroscopic index based on a reduced spectral range where the modifications have been noticed (from 3050 to 2750 cm(-1)). The second method is based on chemometric treatments of whole spectra (from 4000 to 400 cm(-1)) to extract underlying information. A SIMPLe-to-use Interactive Self Modeling Analysis (SIMPLISMA) method has been used to identify more precisely the chemical species produced or degraded during the thermal treatment and to follow their evolution. Pure spectra of different species present in oil were obtained without prior information of their existence. The interest of this tool is to supply relative quantitative information reflecting evolution of the relative abundance of the different products over thermal aging. Results obtained by these two ways have been compared to estimate their concordance.

  4. Bulk isotropic negative-index material design for infrared

    DEFF Research Database (Denmark)

    Andryieuski, Andrei; Malureanu, Radu; Lavrinenko, Andrei

    Responding to the strong call for isotropic bulk negative index material we propose a Split Cube in Car-cass design. It shows negative refractive index -1.5, figure-of-merit 2 and transmittivity 30% for one layer at the telecommunication wavelength 1.6 μm. Effective parameters converge fast with ...

  5. Identification of four Sedum plant medicines by Fourier transform infrared spectra

    Directory of Open Access Journals (Sweden)

    Ran Xu

    2012-01-01

    Full Text Available Background: Sedum sarmentosum bunge (SSB., S. lineare Thunb. (SLT, S. erythrostictum migo. (SEM, and S. aizoon L. (SAL were four widely used Chinese traditional drugs or ethnic drugs, which were easy to be confused with each other. Objective: This study aimed at developing a rapid and accurate method to identify the four Sedum plant medicines with very similar appearances and close relationships. Materials and Methods: The herbal medicines employed here were SSB, SLT, SEM, and SAL collected in different places and seasons. Through comparing the infrared (IR spectra of their 70% ethanol extracts, the results showed that the IR spectra of the four plant medicines possessed not only some common characteristics but also certain notable distinctions, such as shapes, numbers, positions, intensity, and ratios of the absorbing peaks. Results: By Fourier transform infrared (FT-IR spectroscopy, the four medicines could be effectively differed, their habitats could be judged preliminarily, and the genetic relationships of the original plants of the four medicines could also be estimated to some extent. Conclusion: The application of FT-IR spectroscopy in crude medicine authentication and quality evaluation deserved to be further emphasized.

  6. Infrared and Raman spectra, adjusted r0 structural parameters, and vibrational assignment of isopropyl isocyanide

    Science.gov (United States)

    Sawant, Dattatray K.; Klaassen, Joshua J.; Panikar, Savitha S.; Durig, James R.

    2014-09-01

    Infrared spectra (3200-220 cm-1) of gaseous and Raman spectra (3200-40 cm-1) of liquid isopropyl isocyanide ((CH3)2CHNC) have been recorded. By utilizing the microwave rotational constants combined with the structural parameters predicted from MP2(full)/6-311+G(d,p) calculations, adjusted r0 parameters have been obtained for isopropyl isocyanide. The heavy atom distances in Å are: r (C1tbnd N2) = 1.176(3), r (N2sbnd C3) = 1.437(3), r (C3sbnd C4,5) = 1.525(5) and the angles in (°) are ∠C1N2C3 = 178.6(5); ∠N2C3C4,5 = 109.4(5); ∠C4C3C5 = 113.0(5). A complete vibrational assignment is proposed for isopropyl isocyanide based on infrared band contours, relative intensities, depolarization values, and group frequencies. The vibrational assignments were supported by normal coordinate calculation utilizing the force constants from ab inito MP2(full)/6-31G(d). The results are discussed and compared to those obtained for some similar molecules.

  7. Franck-Condon-like Progressions in Infrared Spectra of Biological Molecules.

    Science.gov (United States)

    Zabuga, Aleksandra V; Kamrath, Michael Z; Rizzo, Thomas R

    2015-10-22

    Infrared spectra in the NH stretch region are often used for structure determination of gas-phase biological molecules. Vibrational couplings complicate the structure determination process by giving rise to additional vibrational bands along with the expected fundamental transitions. We present an example of a strong anharmonic coupling in a biological molecule, Ac-Phe-Ala-LysH(+), which causes the appearance of long vibrational progressions in the infrared spectrum. By analyzing the spectra of the ground and the electronically excited state, we determined that the coupling occurs between the NH stretch (ωNH) and a low-frequency torsion of the phenyl ring (ωτ). We describe the vibrational progressions using a Born-Oppenheimer-like separation of the high-frequency stretch and low-frequency torsion with a quartic Taylor expansion for the potential energy surface that accounts for the equilibrium distance and frequency change of the torsional vibration upon the NH stretch excitation. We also demonstrate that small conformational changes in the peptide are sufficient to break this coupling.

  8. Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

    Science.gov (United States)

    Sahu, Nityananda; Gadre, Shridhar R.

    2016-03-01

    The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 310- and α-helix of acetyl(alanine)nNH2 (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm-1 is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine)20 and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

  9. Deriving Metallicities From the Integrated Spectra of Extragalactic Globular Clusters Using the Near-Infrared Calcium Triplet

    CERN Document Server

    Foster, Caroline; Proctor, Robert N; Strader, Jay; Brodie, Jean P; Spitler, Lee R

    2010-01-01

    The Ca triplet (CaT) feature in the near-infrared has been employed as a metallicity indicator for individual stars as well as integrated light of Galactic globular clusters (GCs) and galaxies with varying degrees of success, and sometimes puzzling results. Using the DEIMOS multi-object spectrograph on Keck we obtain a sample of 144 integrated light spectra of GCs around the brightest group galaxy NGC 1407 to test whether the CaT index can be used as a metallicity indicator for extragalactic GCs. Different sets of single stellar population models make different predictions for the behavior of the CaT as a function of metallicity. In this work, the metallicities of the GCs around NGC 1407 are obtained from CaT index values using an empirical conversion. The measured CaT/metallicity distributions show unexpected features, the most remarkable being that the brightest red and blue GCs have similar CaT values despite their large difference in mean color. Suggested explanations for this behavior in the NGC 1407 GC ...

  10. A synthetic data set of high-spectral-resolution infrared spectra for the Arctic atmosphere

    Science.gov (United States)

    Cox, Christopher J.; Rowe, Penny M.; Neshyba, Steven P.; Walden, Von P.

    2016-05-01

    Cloud microphysical and macrophysical properties are critical for understanding the role of clouds in climate. These properties are commonly retrieved from ground-based and satellite-based infrared remote sensing instruments. However, retrieval uncertainties are difficult to quantify without a standard for comparison. This is particularly true over the polar regions, where surface-based data for a cloud climatology are sparse, yet clouds represent a major source of uncertainty in weather and climate models. We describe a synthetic high-spectral-resolution infrared data set that is designed to facilitate validation and development of cloud retrieval algorithms for surface- and satellite-based remote sensing instruments. Since the data set is calculated using pre-defined cloudy atmospheres, the properties of the cloud and atmospheric state are known a priori. The atmospheric state used for the simulations is drawn from radiosonde measurements made at the North Slope of Alaska (NSA) Atmospheric Radiation Measurement (ARM) site at Barrow, Alaska (71.325° N, 156.615° W), a location that is generally representative of the western Arctic. The cloud properties for each simulation are selected from statistical distributions derived from past field measurements. Upwelling (at 60 km) and downwelling (at the surface) infrared spectra are simulated for 260 cloudy cases from 50 to 3000 cm-1 (3.3 to 200 µm) at monochromatic (line-by-line) resolution at a spacing of ˜ 0.01 cm-1 using the Line-by-line Radiative Transfer Model (LBLRTM) and the discrete-ordinate-method radiative transfer code (DISORT). These spectra are freely available for interested researchers from the NSF Arctic Data Center data repository (doi:10.5065/D61J97TT).

  11. Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations and Anions

    Science.gov (United States)

    Langhoff, Stephen R.

    1995-01-01

    Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of the neutrals and cations of thirteen polycyclic aromatic hydrocarbons (PAHs) up to the size of ovalene. Calculations are also carried out for a few PAH anions. The DFT harmonic frequencies, when uniformly scaled by the factor of 0.958 to account primarily for anharmonicity, agree with the matrix isolation fundamentals to within an average error of about 10 per centimeter. Electron correlation is found to significantly reduce the intensities of many of the cation harmonics, bringing them into much better agreement with the available experimental data. While the theoretical infrared spectra agree well with the experimental data for the neutral systems and for many of the cations, there are notable discrepancies with the experimental matrix isolation data for some PAH cations that are difficult to explain in terms of limitations in the calculations. In agreement with previous theoretical work, the present calculations show that the relative intensities for the astronomical unidentified infrared (UIR) bands agree reasonably well with those for a distribution of polycyclic aromatic hydrocarbon (PAH) cations, but not with a distribution of PAH neutrals. We also observe that the infrared spectra of highly symmetrical cations such as coronene agree much better with astronomical observations than do those of, for example, the polyacenes such as tetracene and pentacene. The total integrated intensities for the neutral species are found to increase linearly with size, while the total integrated intensities are much larger for the cations and scale more nearly quadratically with size. We conclude that emission from moderate-sized highly symmetric PAH cations such as coronene and larger could account for the UIR bands.

  12. Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons. [in interstellar medium

    Science.gov (United States)

    Bauer, S. H.; Borchardt, D. B.

    1990-01-01

    The wavelength range of a previously constructed multichannel fast recording spectrometer was extended to the mid-infrared. With the initial configuration, light intensities were recorded simultaneously with a silicon-diode array simultaneously at 20 adjacent wavelengths, each with a 20-micron time resolution. For studies in the infrared, the silicon diodes were replaced by a 20-element PbSe array of similar dimensions, cooled by a three-stage thermoelectric device. It is proposed that infrared emissions could be due to shock-heated low molecular-weight hydrocarbons. The full Swan band system appeared in time-integrated emission spectra from shock-heated C2H2; no soot was generated. At low resolution, the profiles on the high-frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no conversion) and T5(eq).

  13. Spectral principal component analysis of mid-infrared spectra of a sample of PG QSOs

    CERN Document Server

    Bian, Wei-Hao; Green, Richard; Shi, Yong; Ge, Xue; Liu, Wen-Shuai

    2015-01-01

    A spectral principal component analysis (SPCA) of a sample of 87 PG QSOs at $z < 0.5$ is presented for their mid-infrared spectra from Spitzer Space Telescope. We have derived the first five eigenspectra, which account for 85.2\\% of the mid-infrared spectral variation. It is found that the first eigenspectrum represents the mid-infrared slope, forbidden emission line strength and $9.7~\\mu m$ silicate feature, the 3rd and 4th eigenspectra represent the silicate features at $18~ \\mu m$ and $9.7~\\mu m$, respectively. With the principal components (PC) from optical PCA, we find that there is a medium strong correlation between spectral SPC1 and PC2 (accretion rate). It suggests that more nuclear contribution to the near-IR spectrum leads to the change of mid-IR slope. We find mid-IR forbidden lines are suppressed with higher accretion rate. A medium strong correlation between SPC3 and PC1 (Eddington ratio) suggests a connection between the silicate feature at $18~\\mu m$ and the Eddington ratio. For the ratio o...

  14. Quantifying the Infrared Spectra of Icy Methanol - A New Investigation for Solar System Objects

    Science.gov (United States)

    Hudson, Reggie L.; Tway, Tatiana; Gerakines, Perry

    2015-11-01

    The presence and abundances of organic molecules in extraterrestrial settings, such as on TNOs, can be determined using infrared (IR) spectroscopy, but significant challenges exist. Although reference IR spectra for organics under relevant conditions are vital for such work, for many molecules the data needed either do not exist or exist only in fragmentary form. In this presentation we describe new laboratory results for a three-element molecule, methanol (CH3OH), which has been reported to be present in planetary and interstellar ices. Near- and mid-IR spectra at various ice thicknesses and temperatures are presented, band strengths are calculated, and optical constants are derived. Results are compared to those of earlier workers, the influence of assumptions found in the literature is explored, and possible revisions to the literature are described. Although IR spectra of solid CH3OH has been reported by many low-temperature laboratory-astrochemistry groups over the past 25 - 30 years, our work appears to be the first that aims to determine the densities, refractive indices, and resulting mid-IR band strengths and optical constants of both the amorphous and crystalline phases of methanol. The majority of the laboratory work in this project was done by Tatiana Tway, who was supported by a summer internship through the DREAM2 program, which in turn is supported by a grant from NASA’s SSERVI program.

  15. Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

    Directory of Open Access Journals (Sweden)

    K. Beier

    Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

  16. Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane

    Science.gov (United States)

    Chandran, Satheesh; Varma, Ravi

    2016-01-01

    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.

  17. Kramers-Kronig analysis of infrared reflection spectra with perpendicular polarization.

    Science.gov (United States)

    Yamamoto, K; Masui, A; Ishida, H

    1994-09-20

    The application of Kramers-Kronig analysis for reflection spectra from a single interface with perpendicular (s) polarization has been studied theoretically with regard to a phase correction term. The errors in phase shift and complex refractive index obtained by the use of Kramers-Kronig analysis have been examined for such techniques as external, internal, and total internal reflection spectroscopies by the use of spectral simulation and the complex refractive index based on dispersion theory. The advantages and disadvantages of the various measurement techniques used to obtain the complex refractive index of a sample material have been compared. It is concluded that the external reflection technique can be used until the sample thickness becomes too thin to provide the edge shape necessary to avoid the detection of reflection from the back surface. The total internal reflection technique should be used only for a thin-film sample because knowledge of the refractive index at some frequency is required and bcause this technique may yield larger errors than the other techniques in the complex refractive index obtained by the use of Kramers-Kronig analysis.

  18. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  19. Post-maximum Near-infrared Spectra of SN 2014J: A Search for Interaction Signatures

    Science.gov (United States)

    Sand, D. J.; Hsiao, E. Y.; Banerjee, D. P. K.; Marion, G. H.; Diamond, T. R.; Joshi, V.; Parrent, J. T.; Phillips, M. M.; Stritzinger, M. D.; Venkataraman, V.

    2016-05-01

    We present near-infrared (NIR) spectroscopic and photometric observations of the nearby Type Ia SN 2014J. The 17 NIR spectra span epochs from +15.3 to +92.5 days after B-band maximum light, while the {{JHK}}s photometry include epochs from -10 to +71 days. These data are used to constrain the progenitor system of SN 2014J utilizing the Paβ line, following recent suggestions that this phase period and the NIR in particular are excellent for constraining the amount of swept-up hydrogen-rich material associated with a non-degenerate companion star. We find no evidence for Paβ emission lines in our post-maximum spectra, with a rough hydrogen mass limit of ≲ 0.1 M ⊙, which is consistent with previous limits in SN 2014J from late-time optical spectra of the Hα line. Nonetheless, the growing data set of high-quality NIR spectra holds the promise of very useful hydrogen constraints. Based on observations obtained at the Gemini Observatory under program GN-2014A-Q-8 (PI: Sand). Gemini is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the National Research Council (Canada), CONICYT (Chile), Ministerio de Ciencia, Tecnología e Innovación Productiva (Argentina), and Ministério da Ciência, Tecnologia e Inovação (Brazil).

  20. Application of Cryogenic Infrared Spectra of Hydrated Chlorine Salts to Remote Sensing of Mars and Europa

    Science.gov (United States)

    Hanley, J.; Dalton, J. B.; Chevrier, V.; Jamieson, C. S.

    2012-12-01

    Chlorides and perchlorates have been measured on the surface of Mars by various landed missions (Viking, MER, Phoenix), but have eluded detection via remote sensing (e.g. MRO's CRISM). This is partly due to the featureless near-infrared spectra of Earth-relevant chlorides; however at Mars' temperatures, these salts would be hydrated and have characteristic features that may allow for their detection. In the case of Europa, Galileo's NIMS has revealed the surface to be mostly ice. The non-icy spectra have been compared to various hydrated minerals from spectral libraries, indicating that the non-ice material has a heavily hydrated salt component. However, a problem still exists in the lack of relevant spectra, especially at the low temperatures of Europa. In particular, chlorides are modeled as a possible component of the interior, and if the non-ice material is of an endogenic source, hydrated chlorides might be present on the surface. Oxidation of chlorides would result in chlorates (ClO3-) and/or perchlorates (ClO4-) as well. Both chlorates and perchlorates would lower the freezing point of water significantly (down to 205 K in the case of Mg(ClO4)2), adding new constraints to the arguments for a liquid layer below the surface. Using an environmental chamber to create the relevant temperatures, we have acquired new spectra of some of these hydrated salts, specifically MgCl2, Mg(ClO3)2, NaClO4 and Mg(ClO4)2, and will compare them to CRISM and NIMS data.

  1. Interpreting the near-infrared spectra of the 'golden standard' Type Ia supernova 2005cf

    Science.gov (United States)

    Gall, E. E. E.; Taubenberger, S.; Kromer, M.; Sim, S. A.; Benetti, S.; Blanc, G.; Elias-Rosa, N.; Hillebrandt, W.

    2012-12-01

    We present nine near-infrared (NIR) spectra of supernova (SN) 2005cf at epochs from -10 to +42 d with respect to B-band maximum, complementing the existing excellent data sets available for this prototypical Type Ia SN at other wavelengths. The spectra show a time evolution and spectral features characteristic of normal Type Ia SNe, as illustrated by a comparison with SNe 1999ee, 2002bo and 2003du. The broad-band spectral energy distribution (SED) of SN 2005cf is studied in combined ultraviolet (UV), optical and NIR spectra at five epochs between ˜8 d before and ˜10 d after maximum light. We also present synthetic spectra of the hydrodynamic explosion model W7, which reproduce the key properties of SN 2005cf not only at UV-optical as previously reported, but also at NIR wavelengths. From the radiative-transfer calculations we infer that fluorescence is the driving mechanism that shapes the SED of SNe Ia. In particular, the NIR part of the spectrum is almost devoid of absorption features, and instead dominated by fluorescent emission of both iron-group material and intermediate-mass elements at pre-maximum epochs, and pure iron-group material after maximum light. A single P-Cygni feature of Mg II at early epochs and a series of relatively unblended Co II lines at late phases allow us to constrain the regions of the ejecta in which the respective elements are abundant. Based on observations collected at European Southern Observatory, Paranal. Program ID 075.D-0823(B).

  2. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2014-11-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the

  3. Genetic and environmental information in goat milk Fourier transform infrared spectra.

    Science.gov (United States)

    Dagnachew, B S; Kohler, A; Adnøy, T

    2013-06-01

    Fourier transform infrared (FTIR) spectroscopy is often used in prediction of major milk components in genetic evaluation of dairy animals. Until now genetic variability of goat milk FTIR spectra has only been known indirectly through their contribution to the major milk components. In this study, genetic and environmental components of goat milk FTIR spectra were examined directly. A data set containing 83,858 milk FTIR spectral observations belonging to 29,320 Norwegian dairy goats of 271 herds was used for the study. Principal components analysis was applied on both unprocessed and preprocessed spectral data, and new traits (latent traits) were defined because a multitrait analysis of all spectral variables for variance components could not be done. Eight and 7 latent variables, explaining approximately 99% of the total unprocessed and preprocessed spectral variation, respectively, were kept from the principal components analysis for genetic analysis. Genetic and environmental variance components were estimated for the latent traits using restricted maximum likelihood. Genetic-to-total phenotypic variance ratios (heritabilities) of the latent traits were between 0.011 and 0.285 for the unprocessed spectra and between 0.135 and 0.262 for the preprocessed spectra. The estimated variance components for the latent traits were back transformed to the spectral variables. Heritabilities of these spectral variables ranged from 0.018 to 0.408 and variance ratios of the permanent environmental effects of goats were between 0.002 and 0.184 of the phenotypic spectral variation. High-to-moderate heritabilities were observed in particular in spectral regions related to major milk components (fat, lactose, and protein): between 1,030 and 1,300 cm(-1), 1,500 and 1,600 cm(-1), 1,700 and 1,800 cm(-1), and 2,800 and 3,000 cm(-1). Our results confirmed that a substantial amount of genetic variation exists in goat milk FTIR spectra. Not all spectral variations are of genetic origin

  4. Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field.

    Science.gov (United States)

    Thaunay, Florian; Dognon, Jean-Pierre; Ohanessian, Gilles; Clavaguéra, Carine

    2015-10-21

    The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.

  5. Mid-Infrared Spectra of Dust Debris Around Main-Sequence Stars

    CERN Document Server

    Jura, M; Furlan, E; Green, J; Sargent, B; Forrest, W J; Watson, D M; Barry, J; Hall, P; Herter, T L; Houck, J R; Sloan, G C; Uchida, K; D'Alessio, P; Brandl, B R; Keller, L D; Kemper, F; Morris, P; Najita, J R; Calvet, N; Hartmann, L; Myers, P C

    2004-01-01

    We report spectra obtained with the Spitzer Space Telescope in the wavelength range between 14 microns and 35 microns of 19 nearby main-sequence stars with infrared excesses. The six stars with strong dust emission show no recognizable spectral features, suggesting that the bulk of the emitting particles have diameters larger than 10 microns. If the observed dust results from collisional grinding of larger solids, we infer minimum masses of the parent body population between 0.004 of the Earth's mass and 0.06 of the Earth's mass. We estimate grain production rates of 10 Gg/s around lambda Boo and HR 1570; selective accretion of this matter may help explain their peculiar surface abundances. There appear to be inner truncations in the dust clouds at 48 AU, 11 AU, 52 AU and 54 AU around HR 333, HR 506, HR 1082 and HR 3927, respectively.

  6. Hemoglobin concentration determination based on near infrared spatially resolved transmission spectra

    Science.gov (United States)

    Zhang, Linna; Li, Gang; Lin, Ling

    2016-10-01

    Spatially resolved diffuse reflectance spectroscopy method has been proved to be more effective than single point spectroscopy method in the experiment to predict the concentration of the Intralipid diluted solutions. However, Intralipid diluted solution is simple, cannot be the representative of turbid liquids. Blood is a natural and meaningful turbid liquid, more complicate. Hemoglobin is the major constituent of the whole blood. And hemoglobin concentration is commonly used in clinical medicine to diagnose many diseases. In this paper, near infrared spatially resolved transmission spectra (NIRSRTS) and Partial Least Square Regression (PLSR) were used to predict the hemoglobin concentration of human blood. The results showed the prediction ability for hemoglobin concentration of the proposed method is better than single point transmission spectroscopy method. This paper demonstrated the feasibility of the spatially resolved diffuse reflectance spectroscopy method for practical liquid composition analysis. This research provided a new thinking of practical turbid liquid composition analysis.

  7. Identification of olive oil sensory defects by multivariate analysis of mid infrared spectra.

    Science.gov (United States)

    Borràs, Eva; Mestres, Montserrat; Aceña, Laura; Busto, Olga; Ferré, Joan; Boqué, Ricard; Calvo, Angels

    2015-11-15

    Mid-infrared (MIR) spectra (4000-600 cm(-1)) of olive oils were analyzed using chemometric methods to identify the four main sensorial defects, musty, winey, fusty and rancid, previously evaluated by an expert sensory panel. Classification models were developed using partial least squares discriminant analysis (PLS-DA) to distinguish between extra-virgin olive oils (defect absent) and lower quality olive oils (defect present). The most important spectral ranges responsible for the discrimination were identified. PLS-DA models were able to discriminate between defective and high quality oils with predictive abilities around 87% for the musty defect and around 77% for winey, fusty and rancid defects. This methodology advances instrumental determination of results previously only achievable with a human test panel.

  8. Importance of coherence in models of mid-infrared quantum cascade laser gain spectra

    Science.gov (United States)

    Cui, Yuzhang I.; Harter, Michael P.; Dikmelik, Yamac; Hoffman, Anthony J.

    2017-09-01

    We present a three-level model based on a density matrix to examine the influence of coherence and dephasing on the gain spectrum of mid-infrared quantum cascade lasers. The model is used to examine a quantum cascade active region with multiple optical transitions. We show how coherence can explain the origin of additional peaks in the gain spectrum. We also analyze the spectra calculated using the three-level model with a rate equation formalism to demonstrate the importance of considering interface roughness and limitations of the rate equation formalism. Specifically, we present how interface roughness influences the broadening and oscillator strength that are recovered using a rate equation analysis. The results of this work are important when considering the design of active regions with multiple optical transitions and could lead to devices with improved performance.

  9. An infrared study of Be stars based on ISO SWS01 spectra

    Institute of Scientific and Technical Information of China (English)

    Pin Zhang; Zai-Qi Fu

    2009-01-01

    The Infrared Space Observatory (ISO) Short-Wavelength Spectrometer (SWS) spectra of 10 Be stars are presented. It can be seen that the Be stars show a diversity in their ISO SWS01 spectral classifications by Kraemer et al., from naked stars, stars associated with dust, stars with warm dust shells, stars with cool dust shells to very red sources. In addition, the Brc/HI(14-6) line flux ratio derived for the sample stars is compared with that of P Cyg, and it is found that the line ratio of Be stars which were investigated show not only lower values as suggested by Waters et al., but also larger values. Therefore, the line ratio cannot he used to judge whether a star is a Be star or not.

  10. Theoretical calculation of mid-infrared spectra from hypersonic non-ablative sphere

    Science.gov (United States)

    Wu, Jie; Yu, Xilong; Zhu, Xijuan; Ma, Jing; Mao, Hongxia

    2016-10-01

    Hypersonic body moving in the atmosphere will suffer high temperature reacting flows which will emit complex radiation. Theoretical calculation was taken in this paper for a hypersonic non-ablative sphere. Hypersonic flow around the sphere was simulated using 9 species chemical kinetic and two temperature thermal non-equilibrium model. Based on this simulated flow field, the LOS method is used to solve radiative transfer and line-by-line model is used to calculate the spectrum from molecular and atoms in mid-infrared. The spectra from different components have been analyzed one by one. The calculation founds out that atom N and O diatomic molecule NO and bremsstrahlung will be important radiation source in this pure air hypersonic flow field. The radiation from hypersonic flow field has been analyzed in both high pressure environment and low pressure environment.

  11. Discrimination of nylon polymers using attenuated total reflection mid-infrared spectra and multivariate statistical techniques.

    Science.gov (United States)

    Enlow, Elizabeth M; Kennedy, Jennifer L; Nieuwland, Alexander A; Hendrix, James E; Morgan, Stephen L

    2005-08-01

    Nylons are an important class of synthetic polymers, from an industrial, as well as forensic, perspective. A spectroscopic method, such as Fourier transform infrared (FT-IR) spectroscopy, is necessary to determine the nylon subclasses (e. g., nylon 6 or nylon 6,6). Library searching using absolute difference and absolute derivative difference algorithms gives inconsistent results for identifying nylon subclasses. The objective of this study was to evaluate the usefulness of peak ratio analysis and multivariate statistics for the identification of nylon subclasses using attenuated total reflection (ATR) spectral data. Many nylon subclasses could not be distinguished by the peak ratio of the N-H vibrational stretch to the sp(3) C-H(2) vibrational stretch intensities. Linear discriminant analysis, however, provided a graphical visualization of differences between nylon subclasses and was able to correctly classify a set of 270 spectra from eight different subclasses with 98.5% cross-validated accuracy.

  12. [Input layer self-construction neural network and its use in multivariant calibration of infrared spectra].

    Science.gov (United States)

    Gao, J B; Hu, X Y; Hu, D C

    2001-12-01

    In order to solve the problems of feature extraction and calibration modelling in the area of quantitatively infrared spectra analysis, an input layer self-constructive neural network (ILSC-NN) is proposed. Before the NN training process, the training data is firstly analyzed and some prior knowledge about the problem is obtained. During the training process, the number of the input neurons is determined adaptively based on the prior knowledge. Meantime, the network parameters are also determined. This algorithm of the NN model helps to increase the efficiency of calibration modelling. The test experiment of quantitative analysis using simulated spectral data showed that this modelling method could not only achieve efficient wavelength selection, but also remarkably reduce the random and non-linear noises.

  13. High-albedo C-complex outer-belt asteroids: The near-infrared spectra

    Science.gov (United States)

    Kasuga, T.; Usui, F.; Ootsubo, T.; Hasegawa, S.; Kuroda, D.; Shirahata, M.; Okamura, N.

    2014-07-01

    Primitive, outer-belt asteroids are generally of low albedo, reflecting carbonaceous compositions like those of CI and CM meteorites. However, a few outer-belt asteroids having high albedos are known, suggesting the presence of unusually reflective surface minerals or, conceivably, even exposed water ice. Here, we present near-infrared (1.1--2.5 micron) spectra of four outer-belt C-complex asteroids with albedos > 0.1. We find no absorption features characteristic of water ice (near 1.5 and 2.0 micron) in the objects. Intimate mixture models set limits to the water ice by weight Journal, Volume 146, Issue 1, article id. 1, 6 pp. (2013).

  14. Atmospheric Modelling for the Removal of Telluric Features from Infrared Planetary Spectra

    CERN Document Server

    Cotton, Daniel V; Kedziora-Chudczer, Lucyna

    2013-01-01

    The effects of telluric absorption on infrared spectra present a problem for the observer. Strong molecular absorptions from species whose concentrations vary with time can be particularly challenging to remove precisely. Yet removing these effects is key to accurately determining the composition of many astronomical objects, planetary atmospheres in particular. Here we present a method for removing telluric effects based on a modelling approach. The method relies only on observations usually made by the planetary astronomer, and so is directly comparable with current techniques. We use the modelling approach to process observations made of Jupiter, and Saturnian moon Titan and compare the results with those of the standard telluric division technique, finding the modelling approach to have distinct advantages even in conditions regarded as ideal for telluric division.

  15. Infrared Spectra and Optical Constants of Astronomical Ices: I. Amorphous and Crystalline Acetylene

    Science.gov (United States)

    Hudson, R. L.; Ferrante, R. F.; Moore, M. H.

    2013-01-01

    Here we report recent measurements on acetylene (C2H2) ices at temperatures applicable to the outer Solar System and the interstellar medium. New near- and mid-infrared data, including optical constants (n, k), absorption coefficients (alpha), and absolute band strengths (A), are presented for both amorphous and crystalline phases of C2H2 that exist below 70 K. Comparisons are made to earlier work. Electronic versions of the data are made available, as is a computer routine to use our reported n and k values to simulate the observed IR spectra. Suggestions are given for the use of the data and a comparison to a spectrum of Makemake is made.

  16. Theoretical model atmosphere spectra used for the calibration of infrared instruments

    CERN Document Server

    Decin, L

    2007-01-01

    One of the key ingredients in establishing the relation between input signal and output flux from a spectrometer is accurate determination of the spectrophotometric calibration. In the case of spectrometers onboard satellites, the accuracy of this part of the calibration pedigree is ultimately linked to the accuracy of the set of reference SEDs that the spectrophotometric calibration is built on. In this paper, we deal with the spectrophotometric calibration of infrared (IR) spectrometers onboard satellites in the 2 to 200 micron range. We aim at comparing the different reference SEDs used for the IR spectrophotometric calibration. The emphasis is on the reference SEDs of stellar standards with spectral type later than A0, with special focus on the theoretical model atmosphere spectra. Using the MARCS model atmosphere code, spectral reference SEDs were constructed for a set of IR stellar standards (A dwarfs, solar analogs, G9-M0 giants). A detailed error analysis was performed to estimate proper uncertainties...

  17. An accurate retrieval of leaf water content from mid to thermal infrared spectra using continuous wavelet analysis

    Energy Technology Data Exchange (ETDEWEB)

    Ullah, Saleem, E-mail: ullah19488@itc.nl [Faculty of Geo-Information Science and Earth Observation (ITC), University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Skidmore, Andrew K. [Faculty of Geo-Information Science and Earth Observation (ITC), University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Naeem, Mohammad [Department of Chemistry, Abdul Wali Khan University Mardan (AWKUM), KPK (Pakistan); Schlerf, Martin [Centre de Recherche Public-Gabriel Lippmann (CRPGL), L-4422 Belvaux (Luxembourg)

    2012-10-15

    Leaf water content determines plant health, vitality, photosynthetic efficiency and is an important indicator of drought assessment. The retrieval of leaf water content from the visible to shortwave infrared spectra is well known. Here for the first time, we estimated leaf water content from the mid to thermal infrared (2.5-14.0 {mu}m) spectra, based on continuous wavelet analysis. The dataset comprised 394 spectra from nine plant species, with different water contents achieved through progressive drying. To identify the spectral feature most sensitive to the variations in leaf water content, first the Directional Hemispherical Reflectance (DHR) spectra were transformed into a wavelet power scalogram, and then linear relations were established between the wavelet power scalogram and leaf water content. The six individual wavelet features identified in the mid infrared yielded high correlations with leaf water content (R{sup 2} = 0.86 maximum, 0.83 minimum), as well as low RMSE (minimum 8.56%, maximum 9.27%). The combination of four wavelet features produced the most accurate model (R{sup 2} = 0.88, RMSE = 8.00%). The models were consistent in terms of accuracy estimation for both calibration and validation datasets, indicating that leaf water content can be accurately retrieved from the mid to thermal infrared domain of the electromagnetic radiation. -- Highlights: Black-Right-Pointing-Pointer The mid and thermal infrared spectra are sensitive to variation in leaf water content. Black-Right-Pointing-Pointer Continuous wavelet analysis detected the variation caused by leaf water content. Black-Right-Pointing-Pointer The selected wavelet features are highly correlated with leaf water content. Black-Right-Pointing-Pointer Mid wave and thermal infrared spectra have the potential to estimate leaf water content.

  18. Water vapor on Titan: the stratospheric vertical profile from Cassini/CIRS infrared spectra

    Science.gov (United States)

    Cottini, V.; Jennings, D. E.; Nixon, C. A.; Anderson, C. M.; Gorius, N.; Bjoraker, G. L.; Coustenis, A.; Achterberg, R. K.; Teanby, N. A.; de Kok, R.; Irwin, P. G. J.; Bézard, B.; Lellouch, E.; Flasar, F. M.; Bampasidis, G.

    2012-04-01

    Water vapor in Titan’s middle atmosphere has previously been detected only by disk-average observations from the Infrared Space Observatory (Coustenis et al., 1998). We report here the successful detection of stratospheric water vapor using the Cassini Composite Infrared Spectrometer (CIRS, Flasar et al., 2004) following an earlier null result (de Kok et al., 2007a). CIRS senses water emissions in the far-infrared spectral region near 50 microns, which we have modeled using two independent radiative transfer and inversion codes (NEMESIS, Irwin et al 2008 and ART, Coustenis et al., 2010). From the analysis of nadir spectra we have derived a mixing ratio of (0.14 ± 0.05) ppb at 100 km, corresponding to a column abundance of approximately (3.7 ± 1.3) × 10^14 mol/cm2. Using limb observations, we obtained mixing ratios of (0.13 ± 0.04) ppb at 125 km and (0.45 ± 0.15) ppb at 225 km of altitude, confirming that the water abundance has a positive vertical gradient as predicted by photochemical models. In the latitude range (80˚S - 30˚N) we see no evidence for latitudinal variations in these abundances within the error bars. References: Coustenis, A.; Salama, A.; Lellouch, E.; Encrenaz, Th.; Bjoraker, G. L.; Samuelson, R. E.; de Graauw, Th.; Feuchtgruber, H.; Kessler, M. F., 1998. Evidence for water vapor in Titan's atmosphere from ISO/SWS data. Astronomy and Astrophysics, v.336, p.L85-L89 Coustenis, A.; Jennings, D. E.; Nixon, C. A.; Achterberg, R. K.; Lavvas, P.; Vinatier, S.; Teanby, N. A.; Bjoraker, G. L.; Carlson, R. C.; Piani, L.; Bampasidis, G.; Flasar, F. M.; Romani, P. N., 2010. Titan trace gaseous composition from CIRS at the end of the Cassini-Huygens prime mission. Icarus, Volume 207, Issue 1, p. 461-476. de Kok, R.; Irwin, P. G. J.; Teanby, N. A.; Lellouch, E.; Bézard, B.; Vinatier, S.; Nixon, C. A.; Fletcher, L.; Howett, C.; Calcutt, S. B.; Bowles, N. E.; Flasar, F. M.; Taylor, F. W. , 2007a. Oxygen compounds in Titan's stratosphere as observed by

  19. [The characteristic infrared spectra of N-(2-phenyl-(1,2,3-triazole-formyl)-N'-arylthioueas].

    Science.gov (United States)

    An, Y; Li, Y; Hu, J; Meng, L; Wang, G

    2001-04-01

    The characteristic infrared spectra of N-(2-phenyl-(1,2,3-triazole-formyl)-N'-aryl)-thioueas have been studied and the changing rules with the change of chemical structure have been discussed. Specially, the effect of the characteristic infrared of long-range radical by different substitute is discussed in detail. Results show that characteristic bands of radical which as far as five radicals away form substitute group are still affected. It is very suggestive meaning for long-range spectra research.

  20. THE REINCARNATION OF INTERSTELLAR DUST: THE IMPORTANCE OF ORGANIC REFRACTORY MATERIAL IN INFRARED SPECTRA OF COMETARY COMAE AND CIRCUMSTELLAR DISKS

    Energy Technology Data Exchange (ETDEWEB)

    Kimura, Hiroshi, E-mail: hiroshi_kimura@cps-jp.org [Graduate School of Science, Kobe University, c/o CPS (Center for Planetary Science), Chuo-ku Minatojima Minamimachi 7-1-48, Kobe 650-0047 (Japan)

    2013-09-20

    We consider the reincarnation of interstellar dust to be reborn in protoplanetary disks as aggregates consisting of submicron-sized grains with a crystalline or amorphous silicate core and an organic-rich carbonaceous mantle. We find that infrared spectra of reincarnated interstellar dust reproduce emission peaks at correct wavelengths where the peaks were observed in cometary comae, debris disks, and protoplanetary disks if the volume fraction of organic refractory meets the constraints on elemental abundances. We discuss what we can learn from the infrared spectra of reincarnated interstellar dust in cometary comae and circumstellar disks.

  1. The Reincarnation of Interstellar Dust: The Importance of Organic Refractory Material in Infrared Spectra of Cometary Comae and Circumstellar Disks

    Science.gov (United States)

    Kimura, Hiroshi

    2013-09-01

    We consider the reincarnation of interstellar dust to be reborn in protoplanetary disks as aggregates consisting of submicron-sized grains with a crystalline or amorphous silicate core and an organic-rich carbonaceous mantle. We find that infrared spectra of reincarnated interstellar dust reproduce emission peaks at correct wavelengths where the peaks were observed in cometary comae, debris disks, and protoplanetary disks if the volume fraction of organic refractory meets the constraints on elemental abundances. We discuss what we can learn from the infrared spectra of reincarnated interstellar dust in cometary comae and circumstellar disks.

  2. Water Vapor in Titan's Stratosphere from Cassini CIRS Far-Infrared Spectra

    Science.gov (United States)

    Cottini, V.; Nixon, C. A.; Jennings, D. E.; Anderson, C. M.; Gorius, N.; Bjoraker, G. L.; Coustenis, A.; Teanby, N. A.; Achterberg, R. K.; Bezard, B.; deKok, R,; Lellouch, E.; Irwin, P. G. J.; Flasar, F. M.; Bampasidis, G.

    2012-01-01

    Here we report the measurement of water vapor in Titan's stratosphere using the Cassini Composite Infrared Spectrometer (CIRS). CIRS senses water emissions in the far infrared spectral region near 50 micron, which we have modeled using two independent radiative transfer codes. From the analysis of nadir spectra we have derived a mixing ratio of 0.14 +/- 0.05 ppb at an altitude of 97 km, which corresponds to an integrated (from 0 to 600 km) surface normalized column abundance of 3.7 +/- 1.3 1014 molecules/cm2. In the latitude range 80S to 30N we see no evidence for latitudinal variations in these abundances within the error bars. Using limb observations, we obtained mixing ratios of 0.13 +/- 0.04 ppb at an altitude of 115 km and 0.45 +/- 0.15 ppb at an altitude of 230 km, confirming that the water abundance has a positive vertical gradient as predicted by photochemical models. We have also fitted our data using scaling factors of 0.1-0.6 to these photochemical model profiles, indicating that the models over-predict the water abundance in Titan's lower stratosphere.

  3. Near-infrared spectra of high-albedo outer main-belt asteroids

    Energy Technology Data Exchange (ETDEWEB)

    Kasuga, Toshihiro; Shirahata, Mai [National Institutes of Natural Science, National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo, 181-8588 (Japan); Usui, Fumihiko [Department of Astronomy, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Kuroda, Daisuke [Okayama Astrophysical Observatory, National Astronomical Observatory of Japan, 3037-5 Honjo, Kamogata-cho, Asakuchi, Okayama 719-0232 (Japan); Ootsubo, Takafumi [Department of Earth Science and Astronomy, Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo, 153-8902 (Japan); Okamura, Natsuko [Department of Complexity Science and Engineering, The University of Tokyo Kiban Bldg. 408, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561 (Japan); Hasegawa, Sunao, E-mail: toshi.kasuga@nao.ac.jp [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 252-5210 (Japan)

    2015-02-01

    Most outer main-belt asteroids have low albedos because of their carbonaceouslike bodies. However, infrared satellite surveys have revealed that some asteroids have high albedos, which may suggest the presence of unusual surface minerals for those primitive objects. We present new near-infrared (1.1–2.5 μm) spectra of four outer main-belt asteroids with albedos ≥ 0.1. The C-complex asteroids (555) Norma and (2542) Calpurnia are featureless and have (50%–60%) amorphous Mg pyroxenes that might explain the high albedos. Asteroids (701) Oriola (which is a C-complex asteroid) and (2670) Chuvashia (a D/T-type or M-type asteroid) show possible broad absorption bands (1.5–2.1 μm). The feature can be reproduced by either Mg-rich amorphous pyroxene (with 50%–60% and 80%–95% Mg, respectively) or orthopyroxene (crystalline silicate), which might be responsible for the high albedos. No absorption features of water ice (near 1.5 and 2.0 μm) are detected in the objects. We discuss the origin of high albedo components in the outer main-belt asteroids and their physical relations to comets.

  4. Evaluation of infrared emission spectra of aircraft exhaust with the FitFas software

    Directory of Open Access Journals (Sweden)

    E. Lindermeir

    Full Text Available A Fourier transform spectrometer was used to measure infrared spectra of the exhaust gas of an aircraft's jet engine. The measured spectra were modelled by use of the program FASCODE. For this simulation, the inhomogeneous gas mixture is divided into several homogenous layers which are characterized by their geometrical extents, temperatures, pressures and chemical compositions. To obtain values for the temperatures and the CO, NO, H2O and CO2 concentrations of the layers a nonlinear least-squares algorithm was implemented. The program (FITFAS not only changes the parameters to find the minimum of the squared differences between measurement and calculation; it also provides the variances and covariances of the parameters. Thus information is obtained to which parameters (besides the interesting ones must be fitted (or be accurately known. It also tells us whether or not another spectral interval is more suitable for the determination of a specific parameter.

  5. Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

    Directory of Open Access Journals (Sweden)

    Elaine Rose Maia

    2014-01-01

    Full Text Available It is not clear so far how humans can recognize odor. One of the theories regarding structure-odor relationship is vibrational theory, which claims that odors can be recognized by their modes of vibration. In this sense, this paper brings a novel comparison made between musky and nonmusky molecules, as to check the existence of correlation between their modes on the infrared spectra and odor. For this purpose, sixteen musky odorants were chosen, as well as seven other molecules that are structurally similar to them, but with no musk odor. All of them were submitted to solid theoretical methodology (using molecular mechanics/molecular dynamics and Neglect of Diatomic Differential Overlap Austin Model 1 methods to optimize geometries as to achieve density functional theory spectra information, with both Gradient Corrected Functional Perdew-Wang generalized-gradient approximation (GGA/PW91 and hybrid Becke, three-parameter, Lee-Yang-Parr (B3LYP functional. For a proper analysis over spectral data, a mathematical method was designed, generating weighted averages for theoretical frequencies and computing deviations from these averages. It was then devised that musky odorants satisfied demands of the vibrational theory, while nonmusk compounds belonging either to nitro group or to acyclic group failed to fulfill the same criteria.

  6. Ozone vertical distribution retrieval from ground-based high resolution infrared solar spectra

    Science.gov (United States)

    Pougatchev, N. S.; Connor, B. J.; Rinsland, C. P.

    1995-01-01

    A practical procedure for the retrieval of ozone vertical profiles from ground-based high resolution Fourier transform infrared solar spectra has been developed. The analysis is based on a multilayer line-by-line forward model and a semi-empirical version of the optimal estimation inversion method of Rodgers. The 1002.6-1003.2 cm(exp -1) spectral interval has been selected for the analysis on the basis of synthetic spectrum calculations. This interval contains numerous ozone lines covering a range of intensities and providing retrieval sensitivity from ground level to about 35 km. Characterization of the method and an error analysis have been performed. For a spectral resolution of 0.05-0.01 cm(exp -1) and a signal-to-noise ratio greater than or equal to 100 the retrieval is stable with a vertical resolution of approximately 5 km attainable near the surface degrading to approximately 10 km in the stratosphere. Synthetic spectra studies show that the a priori profile and weak constraints selected for the retrievals introduce no significant biases for a wide range of ozone profiles.

  7. In-situ infrared spectra of OH in rutile up to 1000 °C

    Science.gov (United States)

    Guo, Haihao

    2017-09-01

    The infrared spectra of hydrous, oriented single crystals of synthetic Al-doped and pure rutile were measured from room temperature to 1000 °C at 1 bar using a heating stage. At room temperature, the spectra show only one band at 3278 cm-1 in pure rutile, and two additional bands at 3303 and 3323 cm-1 in Al-doped rutile. The main band associated with Al at 3323 cm-1 loses intensity as temperature increases and nearly disappears already at 300 °C. This suggests that the corresponding defect only forms during cooling and, therefore, water speciation in rutile at room temperature is not representative of subduction zone or upper mantle conditions. All OH bands shift to lower wavenumbers at elevated temperatures with dν/d T = -0.0831 cm-1 K-1 for the main band at 3278 cm-1. This strong low-frequency shift is unexpected for an OH bond involved in hydrogen bonding, indicating decreasing O-O distance for the OH band. Together with the extreme broadening of the band at high temperature, it suggests some weakening of the OH bond strength and a rapid exchange of protons, consistent with rapid hydrogen diffusion in rutile.

  8. Thermal Infrared Emission Spectra of Terrestrial Exoplanets Influenced by Multi-layer Clouds

    Science.gov (United States)

    Schreier, Franz; Vasquez, Mayte; Gimeno Garcia, Sebastian; Kitzmann, Daniel

    2016-04-01

    Clouds play an important role in the radiative transfer of planetary atmospheres: they are key elements of the climate system and influence the planet's spectral appearance. Given the thousands of exoplanets discovered so far, including some dozens of Earth-sized exoplanets, the feasibility of remote sensing of exoplanet atmospheres is attracting increasing attention. Here we present a study of the thermal emission of cloud-covered Earth-like exoplanets orbiting in the habitable zone of F, G, K, and M-type stars. A line-by-line model for molecular absorption has been coupled to a discrete ordinate multiple scattering radiative transfer solver. Pressure, temperature, and molecular concentration profiles were taken from a consistent radiative-convective climate model including a parameterized cloud description (Kitzmann et al., A&A, 2010). The main focus of the current work is the impact of multi-layer clouds on emission spectra in the thermal infrared. The effects of low-level water clouds and high level ice clouds simultaneously on signatures of H2O, CO2, O3, etc will be studied for various resolutions. Furthermore, comparisons with spectra resulting from a low-resolution code will be shown.

  9. Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)

    2016-02-01

    Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of {sup 13}C, {sup 14}N and {sup 1}H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in {sup 13}C, {sup 14}N and {sup 1}H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

  10. Rotation-Vibration Spectra of Malonaldehyde Obtained with Far-Infrared Synchrotron Radiation

    Science.gov (United States)

    Tokaryk, D. W.; Ross, S. C.; Forthomme, D.; Prescott, J. E.; Yamada, K. M. T.; Ito, F.

    2011-06-01

    Malonaldehyde is an open 5-membered ring molecule which exhibits interesting quantum-mechancial effects due to tunnelling of one of its protons. This results in a 21 Cm-1 tunnelling-splitting in the ground vibrational state, which has been well-studied by microwave spectroscopy. We have taken far-infrared Fourier transform spectra of malonaldehyde at the Canadian Light Source synchrotron, and have recorded a number of rotation-vibration fundamental bands between 100-1000 Cm-1 at 0.00096 Cm-1 resolution. The data permit us to determine with high precision the changes in the tunnelling-splitting induced by vibrational excitation. We have also observed spectra at 240 and 219 Cm-1 that appear to be transitions from the two components of the ground vibrational state to a common upper state that is not mentioned in conventional vibrational analyses of malonaldehyde. We will offer suggestions as to the nature of the newly-observed state. P. Turner, S. L. Baughcum, S. L. Coy and Z. Smith, J. Am. Chem. Soc. 106 (1984) 2265-2267 T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada and K. Tanaka, J. Chem. Phys. 110 (1999) 4131-4133. A. Alparone and S. Millefiori, Chem. Phys. 290 (2003) 15-25.

  11. Ensemble preprocessing of near-infrared (NIR) spectra for multivariate calibration.

    Science.gov (United States)

    Xu, Lu; Zhou, Yan-Ping; Tang, Li-Juan; Wu, Hai-Long; Jiang, Jian-Hui; Shen, Guo-Li; Yu, Ru-Qin

    2008-06-01

    Preprocessing of raw near-infrared (NIR) spectral data is indispensable in multivariate calibration when the measured spectra are subject to significant noises, baselines and other undesirable factors. However, due to the lack of sufficient prior information and an incomplete knowledge of the raw data, NIR spectra preprocessing in multivariate calibration is still trial and error. How to select a proper method depends largely on both the nature of the data and the expertise and experience of the practitioners. This might limit the applications of multivariate calibration in many fields, where researchers are not very familiar with the characteristics of many preprocessing methods unique in chemometrics and have difficulties to select the most suitable methods. Another problem is many preprocessing methods, when used alone, might degrade the data in certain aspects or lose some useful information while improving certain qualities of the data. In order to tackle these problems, this paper proposes a new concept of data preprocessing, ensemble preprocessing method, where partial least squares (PLSs) models built on differently preprocessed data are combined by Monte Carlo cross validation (MCCV) stacked regression. Little or no prior information of the data and expertise are required. Moreover, fusion of complementary information obtained by different preprocessing methods often leads to a more stable and accurate calibration model. The investigation of two real data sets has demonstrated the advantages of the proposed method.

  12. Infrared spectra of the high- Tc TlBaCaCuO superconductors

    Science.gov (United States)

    Yanru, Ren; Hanpeng, Liu; Mingzhu, Lin; Qingyun, Tu; Lihua, Sang; Zhenjin, Lin; Xianren, Meng; Zhenxing, Liu

    1988-12-01

    The TlBaCaCuO superconductors with zero resistance at temperatures in the range of 100-123 K have been sintered by solid state reactions. Electron microscopy and X-ray diffraction studies reveal that they are multiphased, containing both Tl 2Ba 2CaCu 2O 8 and Tl 2Ba 2Ca 2Cu 3O 10 superconducting phases. Infrared spectra have been measured at room temperature for the multiphase samples. The spectra display structures at ∼590 cm -1 ( P1) and ∼530 cm -1 ( P2) which seem characteristic to Cu-O stretching modes. The difference Δ P between P1 and P1 has been found to be related to the superconducting transition temperature. Smaller Δ P corresponds to a higher Tc. The electron-like excitation of∼0.1 eV and the phonon-like structure at ∼850 cm -1 are also found to be important for high Tc.

  13. Infrared spectra of dimethylquinolines in the gas phase: experiment and theory.

    Science.gov (United States)

    Das, Prasanta; Manogaran, S; Arunan, E; Das, Puspendu K

    2010-08-19

    Infrared spectra of atmospherically important dimethylquinolines (DMQs), namely 2,4-DMQ, 2,6-DMQ, 2,7-DMQ, and 2,8-DMQ in the gas phase at 80 degrees C were recorded using a long variable path-length cell. DFT calculations were carried out to assign the bands in the experimentally observed spectra at the B3LYP/6-31G* level of theory. The spectral assignments particularly for the C-H stretching modes could not be made unambiguously using calculated anharmonic or scaled harmonic frequencies. To resolve this problem, a scaled force field method of assignment was used. Assignment of fundamental modes was confirmed by potential energy distributions (PEDs) of the normal modes derived by the scaled force fields using a modified version of the UMAT program in the QCPE package. We demonstrate that for large molecules such as the DMQs, the scaling of the force field is more effective in arriving at the correct assignment of the fundamentals for a quantitative vibrational analysis. An error analysis of the mean deviation of the calculated harmonic, anharmonic, and force field fitted frequencies from the observed frequency provides strong evidence for the correctness of the assignment.

  14. Infrared spectra of V(n)Bz(n+1) sandwich clusters: a theoretical study of size evolution.

    Science.gov (United States)

    Wang, Jinlan; Jellinek, Julius

    2005-11-17

    Results of density functional theory computations of infrared (IR) spectra of linear sandwich V(n)Bz(n+1), n = 1-6, complexes are presented. It is shown that the systematic changes in the spectra as a function of the complex size can be categorized and understood in terms of responses of the "parent" modes of the Bz molecule and the VBz complex. The analysis presented should be applicable to a broad class of linear sandwich systems.

  15. Infrared microscopy imaging applied to obtain the index finger pad's thermoregulation curves

    Science.gov (United States)

    Viafora, Laura A.; Torres, Sergio N.; Ramírez, Wagner; Gutiérrez, Pablo A.; Machuca, Guillermo; Jara, Anselmo

    2017-03-01

    In this work, mid wavelength infrared microscopy imaging videos of several index finger pads, from voluntary people, are recorded to obtain their thermoregulation curves. The proposed non-invasive technique is able to capture spatial and temporal thermal information emitted from blood vessels under-skin, and the irrigation finger pad system, making possible to capture features that a visual-spectrum microscopy cannot detect. Using an infrared laboratory prepared method several voluntary patients exposed theirs fingers to thermal stress while the infrared data is recorded. Using standard infrared imaging and signal processing techniques the thermoregulation curves are estimated. The Cold/Hot Stress experiments have shown infrared data with exponential trend curves, with different recovering slopes for each voluntary person, and sometimes with two steps increasing slope in one person thermoregulation curve response.

  16. Estimation of volcanic ash refractive index from satellite infrared sounder data

    Science.gov (United States)

    Ishimoto, H.; Masuda, K.

    2014-12-01

    The properties of volcanic ash clouds (cloud height, optical depth, and effective radius of the particles) are planned to estimate from the data of the next Japanese geostationary meteorological satellite, Himawari 8/9. The volcanic ash algorithms, such as those proposed by NOAA/NESDIS and by EUMETSAT, are based on the infrared absorption properties of the ash particles, and the refractive index of a typical volcanic rock (i.e. andesite) has been used in the forward radiative transfer calculations. Because of a variety of the absorption properties for real volcanic ash particles at infrared wavelengths (9-13 micron), a large retrieval error may occur if the refractive index of the observed ash particles was different from that assumed in the retrieval algorithm. Satellite infrared sounder provides spectral information for the volcanic ash clouds. If we can estimate the refractive index of the ash particles from the infrared sounder data, a dataset of the optical properties for similar rock type of the volcanic ash can be prepared for the ash retrieval algorithms of geostationary/polar-orbiting satellites in advance. Furthermore, the estimated refractive index can be used for a diagnostic and a correction of the ash particle model in the retrieval algorithm within a period of the volcanic activities. In this work, optimal estimation of the volcanic ash parameters was conducted through the radiative transfer calculations for the window channels of the atmospheric infrared sounder (AIRS). The estimated refractive indices are proposed for the volcanic ash particles of some eruption events.

  17. Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

    Science.gov (United States)

    Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

    2010-01-01

    An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

  18. CHARACTERIZING THE INFRARED SPECTRA OF SMALL, NEUTRAL, FULLY DEHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS

    Energy Technology Data Exchange (ETDEWEB)

    Mackie, C. J.; Peeters, E.; Cami, J. [Department of Physics and Astronomy, University of Western Ontario, London, ON N6A 3K7 (Canada); Bauschlicher, C. W. Jr., E-mail: mackie@strw.leidenuniv.nl [NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 (United States)

    2015-02-01

    We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database of fully optimized geometries for PAHs that is complete for eight or fewer fused benzene rings, thus containing 1550 PAHs and 805 fully dehydrogenated aromatics. A large fraction of the species in our database have clearly non-planar or curved geometries. For each species, we determined the frequencies and intensities of their normal modes using density functional theory calculations. Whereas most PAH spectra are fairly similar, the spectra of fully dehydrogenated aromatics are much more diverse. Nevertheless, these fully dehydrogenated species show characteristic emission features at 5.2 μm, 5.5 μm, and 10.6 μm; at longer wavelengths, there is a forest of emission features in the 16-30 μm range that appears as a structured continuum, but with a clear peak centered around 19 μm. We searched for these features in Spitzer-IRS spectra of various positions in the reflection nebula NGC 7023. We find a weak emission feature at 10.68 μm in all positions except that closest to the central star. We also find evidence for a weak 19 μm feature at all positions that is not likely due to C{sub 60}. We interpret these features as tentative evidence for the presence of a small population of fully dehydrogenated PAHs, and discuss our results in the framework of PAH photolysis and the formation of fullerenes.

  19. 2 μm mid-infrared optical spectra of Tm~(3+)-doped germanium gallate glasses

    Institute of Scientific and Technical Information of China (English)

    XIA Haiping; LIN Qiongfei; ZHANG Jianli; ZHANG Qinyuan

    2009-01-01

    Glasses with the composition of 65GeO_2-12Ga_2O_3-10BaO-8Li_2O-5La_2O_3(molar ratio) doped with 1.526 wt.%, 3.006 wt.%, 5.836 wt.%, 11.028 wt.%, and 15.678 wt.% Tm2O3, respectively, were fabricated by conventional melting method. According to the absorption spectra and the Judd-Ofelt theory, the J-O strength parameters (Ω_2,Ω_4,Ω_6) were calculated, with which the radiative transition probabilities,branching ratios and radiative lifetimes were obtained. The infrared emission spectra (with 808 nm LD excitation) at~1.47 and~1.8 μm of various concentrations of Tm3+-doped glasses were studied. The emission intensity at~1.8 μm reached to the maximum when the Tm2O3-doping concentration was near to be~3.006 wt.% (1.0 mol.%), and then decreased as doping concentration increased further. The mechanism of the fluorescence intensity change was explained with the cross-relaxation effect and the concentration quenching effect of Tm~(3+). Meanwhile, according to McCumber theory, the absorption and emission cross-sections corresponding to the ~3F_4→~3H_6 transitions of Tm~(3+) at 1.8 μm was obtained. For Tm3+-doped germanate glasses, the maximum emission cross-section reached a value higher than that re-ported for fluorozircoaluminate glasses. It is expected to be a favorable candidate host for~2.0 μm mid-inflated laser because the glass shows favorable optical spectra.

  20. 2 μm mid-infrared optical spectra of Tm3+-doped germanium gallate glasses

    Institute of Scientific and Technical Information of China (English)

    XIA; Haiping

    2009-01-01

    Glasses with the composition of 65GeO212Ga2O3-10BaO-8Li2O-5La2O3(molar ratio) doped with 1.526 wt.%, 3.006 wt.%, 5.836 wt.%, 11.028 wt.%, and 15.678 wt.% Tm2O3, respectively, were fabricated by conventional melting method. According to the absorption spectra and the Judd-Ofelt theory, the J-O strength parameters (Ω2,Ω4, Ω6) were calculated, with which the radiative transition probabilities,branching ratios and radiative lifetimes were obtained. The infrared emission spectra (with 808 nm LD excitation) at~1.47 and~1.8 μm of various concentrations of Tm3+-doped glasses were studied. The emission intensity at~1.8 μm reached to the maximum when the Tm2O3-doping concentration was near to be~3.006 wt.% (1.0 mol.%), and then decreased as doping concentration increased further. The mechanism of the fluorescence intensity change was explained with the cross-relaxation effect and the concentration quenching effect of Tm3+. Meanwhile, according to McCumber theory, the absorption and emission cross-sections corresponding to the 3F4→3H6 transitions of Tm3+ at 1.8 μm was obtained. For Tm3+-doped germanate glasses, the maximum emission cross-section reached a value higher than that re-ported for fluorozircoaluminate glasses. It is expected to be a favorable candidate host for~2.0 μm mid-inflated laser because the glass shows favorable optical spectra.

  1. Structural, Conformational and Vibrational Studies of Isocyanocyclopentane from Infrared, Raman Spectra and AB Initio Calculations

    Science.gov (United States)

    Sawant, Dattatray K.; Klaassen, Joshua J.; Durig, James R.

    2013-06-01

    The infrared and Raman spectra (3200 to 50 cm^{-1}) of the gas, liquid or solution, and solid have been recorded of isocyanocyclopentane, _{c}-C_{5}H_{9}NC. FT-microwave studies have also been carried out and 23 transitions were recorded for the envelope-axial (Ax) conformer. Variable temperature (-55 to -100°C) studies of the infrared spectra (3200 to 400 cm^{-1}) dissolved in liquid xenon have been carried out. From these data, both the Ax and envelope-equatorial (Eq) conformers have been identified and their relative stabilities obtained. The enthalpy difference has been determined to be 102 ± 10 cm^{-1} (1.21 ± 0.03 kJ mol^{-1}) with the Ax conformer the more stable form. The percentage of the Eq conformer is estimated to be 38 ± 1% at ambient temperature. The conformational stabilities have been predicted from ab initio calculations by utilizing several different basis sets up to aug-cc-pVTZ from both MP2(full) and density functional theory calculations by the B3LYP method. Vibrational assignments have been made for the observed bands for both conformers with initial predictions by MP2(full)/6-31G(d) ab initio calculations to obtain harmonic force constants, wavenumbers, infrared intensities, Raman activities and depolarization ratios for both conformers. The heavy atom distances (Å): C≡N = 1.176 ; C_{α}-N≡C= 1.432; C_{α}-C_{β},C_{β}' = 1.534; C_{β}-C_{γ}, C_{γ}' = 1.542; C_{γ}-C_{γ}' = 1.554 and angles (°:angleC_{α}-N≡C = 177.8; angleC_{β}C_{α}-N≡C = 110.4; angleC_{β}C_{α}C_{β}'= 102.9; angleC_{α}C_{β}C_{γ} = 103.6; angleC_{β}C_{γ}C_{γ}' = 105.9. The results are discussed and compared to the corresponding properties of some related molecules.

  2. Optical and Near-infrared Spectra of σ Orionis Isolated Planetary-mass Objects

    Science.gov (United States)

    Zapatero Osorio, M. R.; Béjar, V. J. S.; Peña Ramírez, K.

    2017-06-01

    We have obtained low-resolution optical (0.7-0.98 μm) and near-infrared (1.11-1.34 μm and 0.8-2.5 μm) spectra of 12 isolated planetary-mass candidates (J = 18.2-19.9 mag) of the 3 Myr σ Orionis star cluster with the aim of determining the spectroscopic properties of very young, substellar dwarfs and assembling a complete cluster mass function. We have classified our targets by visual comparison with high- and low-gravity standards and by measuring newly defined spectroscopic indices. We derived L0-L4.5 and M9-L2.5 using high- and low-gravity standards, respectively. Our targets reveal clear signposts of youth, thus corroborating their cluster membership and planetary masses (6-13 M Jup). These observations complete the σ Orionis mass function by spectroscopically confirming the planetary-mass domain to a confidence level of ˜75%. The comparison of our spectra with BT-Settl solar metallicity model atmospheres yields a temperature scale of 2350-1800 K and a low surface gravity of log g ≈ 4.0 [cm s-2], as would be expected for young planetary-mass objects. We discuss the properties of the cluster’s least-massive population as a function of spectral type. We have also obtained the first optical spectrum of S Ori 70, a T dwarf in the direction of σ Orionis. Our data provide reference optical and near-infrared spectra of very young L dwarfs and a mass function that may be used as templates for future studies of low-mass substellar objects and exoplanets. The extrapolation of the σ Orionis mass function to the solar neighborhood may indicate that isolated planetary-mass objects with temperatures of ˜200-300 K and masses in the interval 6-13 M Jup may be as numerous as very low-mass stars.

  3. Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals.

    Science.gov (United States)

    Patzschke, Michael; Sundholm, Dage

    2005-06-30

    The infrared (IR) spectra of cuboidic titanium carbide (TiC) nanocrystals have been studied at the density-functional-theory (DFT) level using the Becke-Perdew (BP) functional and triple-zeta quality basis sets augmented by one set of polarization functions (TZVP). The accuracy of the calculations was checked by DFT calculations using the Perdew-Burke-Ernzerhof hybrid functional (PBE0) and up to quadruple-zeta quality basis sets augmented by one set of polarization functions (QZVP). The calculated IR spectrum for Ti(14)C(13) (3 x 3 x 3) is found to be in fair agreement with the experimental IR spectrum obtained by infrared resonance-enhanced multiphoton ionization (IR-REMPI) measurements, whereas, for Ti(18)C(18) (4 x 3 x 3) and Ti(32)C(32) (4 x 4 x 4), the calculated IR spectra differ significantly from the experimental ones. The smallest TiC cluster (Ti(4)C(4), 2 x 2 x 2) considered has not been reported in any mass-spectrometer studies. The present DFT calculations show that the vibrational modes related to the in-plane vibrations of solid TiC are not observed in the IR-REMPI spectra of nanocrystals larger than Ti(14)C(13). Contrary to solid TiC, the studied TiC nanocrystals are nonmetallic with optical gaps of 0.62 eV (0.55 eV) and 0.028 eV (0.027 eV) for Ti(32)C(32) and Ti(108)C(108) (6 x 6 x 6), calculated at the time-dependent density-functional-theory (TDDFT) level using the BP functional. The HOMO-LUMO gaps obtained in the BP DFT calculations are given within parentheses. At the PBE0 DFT level, the HOMO-LUMO gaps for Ti(32)C(32) and Ti(108)C(108) are 1.74 and 0.32 eV, respectively.

  4. A multi-wavelength classification method for polar stratospheric cloud types using infrared limb spectra

    Science.gov (United States)

    Spang, Reinhold; Hoffmann, Lars; Höpfner, Michael; Griessbach, Sabine; Müller, Rolf; Pitts, Michael C.; Orr, Andrew M. W.; Riese, Martin

    2016-08-01

    The Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) instrument on board the ESA Envisat satellite operated from July 2002 until April 2012. The infrared limb emission measurements represent a unique dataset of daytime and night-time observations of polar stratospheric clouds (PSCs) up to both poles. Cloud detection sensitivity is comparable to space-borne lidars, and it is possible to classify different cloud types from the spectral measurements in different atmospheric windows regions. Here we present a new infrared PSC classification scheme based on the combination of a well-established two-colour ratio method and multiple 2-D brightness temperature difference probability density functions. The method is a simple probabilistic classifier based on Bayes' theorem with a strong independence assumption. The method has been tested in conjunction with a database of radiative transfer model calculations of realistic PSC particle size distributions, geometries, and composition. The Bayesian classifier distinguishes between solid particles of ice and nitric acid trihydrate (NAT), as well as liquid droplets of super-cooled ternary solution (STS). The classification results are compared to coincident measurements from the space-borne lidar Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) instrument over the temporal overlap of both satellite missions (June 2006-March 2012). Both datasets show a good agreement for the specific PSC classes, although the viewing geometries and the vertical and horizontal resolution are quite different. Discrepancies are observed between the CALIOP and the MIPAS ice class. The Bayesian classifier for MIPAS identifies substantially more ice clouds in the Southern Hemisphere polar vortex than CALIOP. This disagreement is attributed in part to the difference in the sensitivity on mixed-type clouds. Ice seems to dominate the spectral behaviour in the limb infrared spectra and may cause an overestimation in ice occurrence

  5. Proton hydration in aqueous solution: Fourier transform infrared studies of HDO spectra

    Science.gov (United States)

    Śmiechowski, Maciej; Stangret, Janusz

    2006-11-01

    This paper attempts to elucidate the number and nature of the hydration spheres around the proton in an aqueous solution. This phenomenon was studied in aqueous solutions of selected acids by means of Fourier transform infrared spectroscopy of semiheavy water (HDO), isotopically diluted in H2O. The quantitative version of difference spectrum procedure was applied for the first time to investigate such systems. It allowed removal of bulk water contribution and separation of the spectra of solute-affected HDO. The obtained spectral data were confronted with ab initio calculated structures of small gas-phase and polarizable continuum model (PCM) solvated aqueous clusters, H+(H2O)n, n =2-8, in order to help in establishing the structural and energetic states of the consecutive hydration spheres of the hydrated proton. This was achieved by comparison of the calculated optimal geometries with the interatomic distances derived from HDO band positions. The structure of proton hydration shells outside the first hydration sphere essentially follows the model structure of other hydrated cations, previously revealed by affected HDO spectra. The first hydration sphere complex in diluted aqueous solutions was identified as an asymmetric variant of the regular Zundel cation [The Hydrogen Bond: Recent Developments in Theory and Experiments, edited by P. Schuster, G. Zundel, and C. Sandorfy (North-Holland, Amsterdam, 1976), Vol. II, p. 683], intermediate between the ideal Zundel and Eigen structures [E. Wicke et al., Z. Phys. Chem. Neue Folge 1, 340 (1954)]. Evidence was found for the existence of strong and short hydrogen bonds, with oxygen-oxygen distance derived from the experimental affected spectra equal 2.435Å on average and in the PCM calculations about 2.41-2.44Å. It was also evidenced for the first time that the proton possesses four well-defined hydration spheres, which were characterized in terms of hydrogen bonds' lengths and arrangements. Additionally, an outer

  6. Transmission spectra of one-dimensional photonic crystals including negative-refractive-index media

    Institute of Scientific and Technical Information of China (English)

    SHEN Xiao-ming; CHEN Xian-feng; JIANG Mei-ping; SHI Du-fang

    2005-01-01

    We introduce a new model of one-dimensional (1D) photonic crystal composed of alternately arranged RHM and LHM layers with positive and negative refractive indices respectively, for which the transmission spectra of the model are calculated numerically with the transfer matrix method, and the band-gap structure and the polarization properties are analyzed. We found that the introduction of negative refractive index layers (i.e.LHM medium layers) gives rise to some peculiar band-gap structure and polarization properties as follows. Firstly, the forbidden bands are extremely wide and the transmission bands are very sharp without oscillation;and secondly, the change of incident angle has different influences on the forbidden bands of TE and TM modes. For the TM mode, the forbidden band width decreases substantially and finally vanishes, and for the TE mode with central wavelength, the total reflection happens at any incident angle.

  7. Hydatid detection using the near-infrared transmission angular spectra of porous silicon microcavity biosensors

    Science.gov (United States)

    Li, Peng; Jia, Zhenhong; Lü, Guodong

    2017-03-01

    Hydatid, which is a parasitic disease, occurs today in many regions worldwide. Because it can present a serious threat to people’s health, finding a fast, convenient, and economical means of detection is important. This paper proposes a label- and spectrophotometer-free apparatus that uses optical biological detection based on porous silicon microcavities. In this approach, the refractive index change induced by the biological reactions of a sample in a porous silicon microcavity is detected by measuring the change in the incidence angle corresponding to the maximum transmitted intensity of a near-infrared probe laser. This paper reports that the proposed method can achieve the label-free detection of 43 kDa molecular weight hydatid disease antigens with high sensitivity.

  8. Hydatid detection using the near-infrared transmission angular spectra of porous silicon microcavity biosensors

    Science.gov (United States)

    Li, Peng; Jia, Zhenhong; Lü, Guodong

    2017-01-01

    Hydatid, which is a parasitic disease, occurs today in many regions worldwide. Because it can present a serious threat to people’s health, finding a fast, convenient, and economical means of detection is important. This paper proposes a label- and spectrophotometer-free apparatus that uses optical biological detection based on porous silicon microcavities. In this approach, the refractive index change induced by the biological reactions of a sample in a porous silicon microcavity is detected by measuring the change in the incidence angle corresponding to the maximum transmitted intensity of a near-infrared probe laser. This paper reports that the proposed method can achieve the label-free detection of 43 kDa molecular weight hydatid disease antigens with high sensitivity. PMID:28317861

  9. An accurate retrieval of leaf water content from mid to thermal infrared spectra using continuous wavelet analysis.

    Science.gov (United States)

    Ullah, Saleem; Skidmore, Andrew K; Naeem, Mohammad; Schlerf, Martin

    2012-10-15

    Leaf water content determines plant health, vitality, photosynthetic efficiency and is an important indicator of drought assessment. The retrieval of leaf water content from the visible to shortwave infrared spectra is well known. Here for the first time, we estimated leaf water content from the mid to thermal infrared (2.5-14.0 μm) spectra, based on continuous wavelet analysis. The dataset comprised 394 spectra from nine plant species, with different water contents achieved through progressive drying. To identify the spectral feature most sensitive to the variations in leaf water content, first the Directional Hemispherical Reflectance (DHR) spectra were transformed into a wavelet power scalogram, and then linear relations were established between the wavelet power scalogram and leaf water content. The six individual wavelet features identified in the mid infrared yielded high correlations with leaf water content (R(2)=0.86 maximum, 0.83 minimum), as well as low RMSE (minimum 8.56%, maximum 9.27%). The combination of four wavelet features produced the most accurate model (R(2)=0.88, RMSE=8.00%). The models were consistent in terms of accuracy estimation for both calibration and validation datasets, indicating that leaf water content can be accurately retrieved from the mid to thermal infrared domain of the electromagnetic radiation.

  10. An accurate retrieval of leaf water content from mid to thermal infrared spectra using continuous wavelet analysis

    NARCIS (Netherlands)

    Ullah, S.; Skidmore, A.K.; Naeem, M.; Schlerf, M.

    2012-01-01

    Leaf water content determines plant health, vitality, photosynthetic efficiency and is an important indicator of drought assessment. The retrieval of leaf water content from the visible to shortwave infrared spectra is well known. Here for the first time, we estimated leaf water content from the mid

  11. An accurate retrieval of leaf water content from mid to thermal infrared spectra using continuous wavelet analysis

    NARCIS (Netherlands)

    Ullah, S.; Skidmore, A.K.; Naeem, M.; Schlerf, M.

    2012-01-01

    Leaf water content determines plant health, vitality, photosynthetic efficiency and is an important indicator of drought assessment. The retrieval of leaf water content from the visible to shortwave infrared spectra is well known. Here for the first time, we estimated leaf water content from the mid

  12. A setup for simultaneous measurement of infrared spectra and light scattering signals: Watching amyloid fibrils grow from intact proteins

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yang; Maurer, Jürgen; Roth, Andreas; Vogel, Vitali; Winter, Ernst; Mäntele, Werner, E-mail: maentele@biophysik.uni-frankfurt.de [Institut für Biophysik, Goethe-Universität Frankfurt am Main, Max-von Laue-Straße 1, D-60438 Frankfurt am Main (Germany)

    2014-08-15

    A setup for the simultaneous measurement of mid-infrared spectra and static light scattering is described that can be used for the analysis of the formation of nanoscale and microscopic aggregates from smaller molecules to biopolymers. It can be easily integrated into sample chambers of infrared spectrometers or combined with laser beams from tunable infrared lasers. Here, its use for the analysis of the formation of amyloid fibrils from intact proteins is demonstrated. The formation of amyloid fibrils or plaques from proteins is a widespread and pathogenetic relevant process, and a number of diseases are caused and correlated with the deposition of amyloid fibrils in cells and tissues. The molecular mechanisms of these transformations, however, are still unclear. We report here the simultaneous measurement of infrared spectra and static light scattering for the analysis of fibril formation from egg-white lysozyme. The transformation of the native form into non-native forms rich in β-sheet structure is measured by analysis of the amide I spectral region in the infrared spectra, which is sensitive for local structures. At the same time, light scattering signals at forward direction as well as the forward/backward ratio, which are sensitive for the number of scattering centers and their approximate sizes, respectively, are collected for the analysis of fibril growth. Thermodynamic and kinetic parameters as well as mechanistic information are deduced from the combination of the two complementary techniques.

  13. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-03-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also

  14. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: elemental carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-06-01

    Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as Thermal-Optical Reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier Transform Infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure tested and developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FTIR spectra are divided into calibration and test sets. Two calibrations are developed, one which is developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a~uniform distribution of low EC mass samples (EC TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of variation (R2; 0.96), no bias (0.00 μg m-3, concentration value based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.03 μg m-3) and reasonable normalized error (21 %). These performance metrics can be achieved with various degrees of spectral pretreatment

  15. Infrared Spectra and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

    Science.gov (United States)

    Anderson, Carrie; Ferrante, Robert F.; Moore, W. James; Hudson, Reggie; Moore, Marla H.

    2011-01-01

    Spectra and optical constants of nitrile ices known or suspected to be in Titan?s atmosphere have been determined from 2.0 to 333.3 microns (approx.5000 to 30/cm). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan?s winter pole. Ices studied were: HCN, hydrogen cyanide; C2N2, cyanogen; CH3CN, acetonitrile; C2H5CN, propionitrile; and HC3N, cyanoacetylene. Optical constants were calculated, using Kramers-Kronig analysis, for each nitrile ice?s spectrum measured at a variety of temperatures, in both the amorphous- and crystalline phases. Spectra were also measured for many of the nitriles after quenching at the annealing temperature and compared with those of annealed ices. For each of these molecules we also measured the real component, n, of the refractive index for amorphous and crystalline phases at 670 nm. Several examples of the information contained in these new data sets and their usefulness in modeling Titan?s observed features will be presented (e.g., the broad emission feature at 160/cm; Anderson and Samuelson, 2011).

  16. Near-infrared spectra of ISO selected Chamaeleon I young stellar objects

    CERN Document Server

    Gómez, M; Gomez, Mercedes; Persi, Paolo

    2002-01-01

    We present 0.95--2.5 micron moderate (R = 500) resolution spectra of 19 ISOCAM detected sources in the Chamaeleon I dark cloud. Thirteen of these stars are candidate very low mass members of the cloud proposed by Persi et al. (2000 A&A 357:219) on basis of the mid-IR color excess. The sample also includes a bona-fide young brown dwarf (Cha Halpha 1), a transition --stellar/sub-stellar-- object (Cha Halpha 2), one previously known T Tauri star (Sz 33) and three ISOCAM sources with no mid-IR excess. The spectra of the mid-IR color excess sources are relatively flat and featureless in this wavelength range. Both atomic and molecular lines (when in absorption) are partially veiled suggesting the presence of continuum emission from circumstellar dust. In addition some of the sources show Paschen and Brackett lines in emission. We apply the 2 micron water vapor index defined by Wilking et al. (1999 AJ 117:469) to estimate spectral types. These stars have spectral types M0--8. We use Persi et al.'s stellar lumin...

  17. Cluster analysis of infrared spectra of rabbit cortical bone samples during maturation and growth.

    Science.gov (United States)

    Kobrina, Yevgeniya; Turunen, Mikael J; Saarakkala, Simo; Jurvelin, Jukka S; Hauta-Kasari, Markku; Isaksson, Hanna

    2010-12-01

    Bone consists of an organic and an inorganic matrix. During development, bone undergoes changes in its composition and structure. In this study we apply three different cluster analysis algorithms [K-means (KM), fuzzy C-means (FCM) and hierarchical clustering (HCA)], and discriminant analysis (DA) on infrared spectroscopic data from developing cortical bone with the aim of comparing their ability to correctly classify the samples into different age groups. Cortical bone samples from the mid-diaphysis of the humerus of New Zealand white rabbits from three different maturation stages (newborn (NB), immature (11 days-1 month old), mature (3-6 months old)) were used. Three clusters were obtained by KM, FCM and HCA methods on different spectral regions (amide I, phosphate and carbonate). The newborn samples were well separated (71-100% correct classifications) from the other age groups by all bone components. The mature samples (3-6 months old) were well separated (100%) from those of other age groups by the carbonate spectral region, while by the phosphate and amide I regions some samples were assigned to another group (43-71% correct classifications). The greatest variance in the results for all algorithms was observed in the amide I region. In general, FCM clustering performed better than the other methods, and the overall error was lower. The discriminate analysis results showed that by combining the clustering results from all three spectral regions, the ability to predict the correct age group for all samples increased (from 29-86% to 77-91%). This study is the first to compare several clustering methods on infrared spectra of bone. Fuzzy C-means clustering performed best, and its ability to study the degree of memberships of samples to each cluster might be beneficial in future studies of medical diagnostics.

  18. Improved Assignments of the Vibrational Fundamental Modes of ortho-, meta-, and para-xylene Using Gas- and Liquid-Phase Infrared and Raman Spectra Combined with ab initio Calculations: Quantitative Gas-Phase Infrared Spectra for Detection

    Energy Technology Data Exchange (ETDEWEB)

    Lindenmaier, Rodica; Scharko, Nicole K.; Tonkyn, Russell G.; Nguyen, Kiet T.; Williams, Stephen D.; Johnson, Timothy J.

    2017-12-05

    Xylenes contain a blend of the ortho-, meta-, and para- isomers, and all are abundant contaminants in the ground, surface waters, and air. To better characterize xylene and to better enable its detection, we report high quality quantitative vapor-phase infrared spectra of all three isomers over the 540˗6500 cm-1 range. All fundamental vibrational modes are assigned based on these vapor-phase infrared spectra, liquid-phase infrared and Raman spectra, along with density functional theory (DFT), ab initio MP2 and high energy-accuracy compound theoretical model (W1BD) calculations. Both MP2 and DFT predict a single conformer with C2v symmetry for ortho-xylene, and two conformers each for meta- and para-xylene, depending on the preferred orientations of the methyl groups. For meta-xylene the two conformers have Cs and C2 symmetry, and for para-xylene these conformers have C2v or C2h symmetry. Since the relative population of the two conformers is approximately 50% for both isomers and predicted frequencies and intensities are very similar for each conformer, we made an arbitrary choice to discuss the Cs conformer for meta-xylene and the C2v conformer for para-xylene. We report integrated band intensities for all isomers. Using the quantitative infrared data, we determine the global warming potential values of each isomer and discuss potential bands for atmospheric monitoring.

  19. An automated baseline correction protocol for infrared spectra of atmospheric aerosols collected on polytetrafluoroethylene (Teflon) filters

    Science.gov (United States)

    Kuzmiakova, Adele; Dillner, Ann M.; Takahama, Satoshi

    2016-06-01

    A growing body of research on statistical applications for characterization of atmospheric aerosol Fourier transform infrared (FT-IR) samples collected on polytetrafluoroethylene (PTFE) filters (e.g., Russell et al., 2011; Ruthenburg et al., 2014) and a rising interest in analyzing FT-IR samples collected by air quality monitoring networks call for an automated PTFE baseline correction solution. The existing polynomial technique (Takahama et al., 2013) is not scalable to a project with a large number of aerosol samples because it contains many parameters and requires expert intervention. Therefore, the question of how to develop an automated method for baseline correcting hundreds to thousands of ambient aerosol spectra given the variability in both environmental mixture composition and PTFE baselines remains. This study approaches the question by detailing the statistical protocol, which allows for the precise definition of analyte and background subregions, applies nonparametric smoothing splines to reproduce sample-specific PTFE variations, and integrates performance metrics from atmospheric aerosol and blank samples alike in the smoothing parameter selection. Referencing 794 atmospheric aerosol samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011, we start by identifying key FT-IR signal characteristics, such as non-negative absorbance or analyte segment transformation, to capture sample-specific transitions between background and analyte. While referring to qualitative properties of PTFE background, the goal of smoothing splines interpolation is to learn the baseline structure in the background region to predict the baseline structure in the analyte region. We then validate the model by comparing smoothing splines baseline-corrected spectra with uncorrected and polynomial baseline (PB)-corrected equivalents via three statistical applications: (1) clustering analysis, (2) functional group quantification

  20. Prediction of fat globule particle size in homogenized milk using Fourier transform mid-infrared spectra.

    Science.gov (United States)

    Di Marzo, Larissa; Cree, Patrick; Barbano, David M

    2016-11-01

    Our objective was to develop partial least square models using data from Fourier transform mid-infrared (MIR) spectra to predict the particle size distributions d(0.5) and d(0.9), surface volume mean diameter D[3,2], and volume moment mean diameter D[4,3] of milk fat globules and validate the models. The goal of the study was to produce a method built into the MIR milk analyzer that could be used to warn the instrument operator that the homogenizer is near failure and needs to be replaced to ensure quality of results. Five homogenizers with different homogenization efficiency were used to homogenize pasteurized modified unhomogenized milks and farm raw bulk milks. Homogenized milks were collected from the homogenizer outlet and then run through an MIR milk analyzer without an in-line homogenizer to collect a MIR spectrum. A separate portion of each homogenized milk was analyzed with a laser light-scattering particle size analyzer to obtain reference values. The study was replicated 3 times with 3 independent sets of modified milks and bulk tank farm milks. Validation of the models was done with a set of 34 milks that were not used in the model development. Partial least square regression models were developed and validated for predicting the following milk fat globule particle size distribution parameters from MIR spectra: d(0.5) and d(0.9), surface volume mean diameter D[3,2], and volume moment mean diameter D[4,3]. The basis for the ability to model particle size distribution of milk fat emulsions was hypothesized to be the result of the partial least square modeling detecting absorbance shifts in MIR spectra of milk fat due to the Christiansen effect. The independent sample validation of particle size prediction methods found more variation in d(0.9) and D[4,3] predictions than the d(0.5) and D[3,2] predictions relative to laser light-scattering reference values, and this may be due to variation in particle size among different pump strokes. The accuracy of the

  1. Mid-infrared spectra of PAH emission in Herbig AeBe stars

    CERN Document Server

    Sloan, G C; Forrest, W J; Leibensperger, E; Sargent, B; Li, A; Najita, J; Watson, D M; Brandl, B R; Chen, C H; Green, J D; Markwick-Kemper, F; Herter, T L; D'Alessio, P; Morris, P W; Barry, J; Hall, P; Myers, P C; Houck, J R

    2005-01-01

    We present spectra of four Herbig AeBe stars obtained with the Infrared Spectrograph (IRS). on the Spitzer Space Telescope. All four of the sources show strong emission from polycyclic aromatic hydrocarbons (PAHs), with the 6.2 um emission feature shifted to 6.3 um and the strongest C-C skeletal-mode feature occuring at 7.9 um instead of at 7.7 um as is often seen. Remarkably, none of the four stars have silicate emission. The strength of the 7.9 um feature varies with respect to the 11.3 um feature among the sources, indicating that we have observed PAHs with a range of ionization fractions. The ionization fraction is higher for systems with hotter and brighter central stars. Two sources, HD 34282 and HD 169142, show emission features from aliphatic hydrocarbons at 6.85 and 7.25 um. The spectrum of HD 141569 shows a previously undetected emission feature at 12.4 um which may be related to the 12.7 um PAH feature. The spectrum of HD 135344, the coolest star in our sample, shows an unusual profile in the 7-9 u...

  2. High resolution infrared spectra of NGC 6440 and NGC 6441: two massive Bulge Globular Clusters

    CERN Document Server

    Origlia, L; Rich, R M

    2008-01-01

    Using the NIRSPEC spectrograph at Keck II, we have obtained infrared echelle spectra covering the 1.5-1.8 micron range for giant stars in the massive bulge globular clusters NGC6440 and NGC6441. We report the first high dispersion abundance for NGC6440, [Fe/H]=-0.56+/-0.02 and we find [Fe/H]=-0.50+/-0.02 for the blue HB cluster NGC6441. We measure an average $\\alpha$-enhancement of ~+0.3 dex in both clusters, consistent with previous measurements of other metal rich bulge clusters, and favoring the scenario of a rapid bulge formation and chemical enrichment. We also measure very low 12C/13C isotopic ratios (~5+/- 1), suggesting that extra-mixing mechanisms are at work during evolution along the Red Giant Branch also in the high metallicity regime. We also measure Al abundances, finding average [Al/Fe]=0.45+/-0.02 and [Al/Fe]=0.52+/-0.02 in NGC6440 and NGC6441, respectively, and some Mg-Al anti-correlation in NGC6441. We also measure radial velocities vr=-76+/-3 km/s and vr=+14+/-3 km/s and velocity dispersion...

  3. Infrared Spectra of La0.65BaxMnO3-δ Oxides

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The infrared spectra of La0.65BaxMnO3-d (x = 0.35, 0.33 and 0.30) were investigated experimentally. The result shows that the sample La0.65Ba0.33MnO3-d has the largest Curie temperature and the smallest resistivity and wave number of the stretching vibration mode of MnO6 octahedron at 300 K among the investigated samples. However, the absorption strength for the stretching vibration mode of MnO6 octahedron in La0.65Ba0.35MnO3-d is stronger for paramagnetic phase than that for ferromagnetic phase, which may be connected with the reducing of the dynamic incoherent Jahn-Teller distortion below Curie temperature. In addition, the large shift of wave number for the stretching mode at the temperatures from 293 to 423 K has been observed in La0.65Ba0.35MnO3-d, which may be due to the increase of the Mn-O bond length with temperature increasing.

  4. Random mixtures of polycyclic aromatic hydrocarbon spectra match interstellar infrared emission

    CERN Document Server

    Rosenberg, Marissa J F; Boersma, Christiaan

    2014-01-01

    The mid-infrared (IR; 5-15~$\\mu$m) spectrum of a wide variety of astronomical objects exhibits a set of broad emission features at 6.2, 7.7, 8.6, 11.3 and 12.7 $\\mu$m. About 30 years ago it was proposed that these signatures are due to emission from a family of UV heated nanometer-sized carbonaceous molecules known as polycyclic aromatic hydrocarbons (PAHs), causing them to be referred to as aromatic IR bands (AIBs). Today, the acceptance of the PAH model is far from settled, as the identification of a single PAH in space has not yet been successful and physically relevant theoretical models involving ``true'' PAH cross sections do not reproduce the AIBs in detail. In this paper, we use the NASA Ames PAH IR Spectroscopic Database, which contains over 500 quantum-computed spectra, in conjunction with a simple emission model, to show that the spectrum produced by any random mixture of at least 30 PAHs converges to the same 'kernel'-spectrum. This kernel-spectrum captures the essence of the PAH emission spectrum...

  5. Mid-infrared supercontinuum generation to 4.5 μm in uniform and tapered ZBLAN step-index fibers by direct pumping at 1064 or 1550 nm

    DEFF Research Database (Denmark)

    Kubat, Irnis; Agger, Christian; Moselund, Peter M.;

    2013-01-01

    We present a numerical design optimization of step-index ZBLAN fibers for developing mid-infrared (IR) supercontinuum sources with spectra covering the 1–4.5 μm regime using direct pumping with 10 ps pulses (FWHM) from mode-locked Yb (12.5 kW peak power) and Er lasers (10 kW peak power). Even...

  6. Far-infrared reflectivity spectra of the hydrogen-bonded ferroelectric KH[sub 2]PO[sub 4] measured by synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Shik; Tezuka, Yasuhisa (Tokyo Univ. (Japan). Inst. for Solid State Physics); Saito, Shinji; Chiba, Yuki; Ishigame, Mareo

    1994-07-01

    Far infrared reflectivity spectra of hydrogen-bonded ferroelectric KH[sub 2]PO[sub 4] are measured by using synchrotron radiation in the photon-energy region from 5 to 250 cm[sup -1]. The strong relaxational mode is found in the infrared spectra. This result is consistent with the results which have been obtained by the hyper-Raman and Raman scattering, but inconsistent with the results which have been observed by the ordinary infrared light source. (author).

  7. A Comparative Analysis of the Far Infrared Spectra of Saturn's Rings and Icy Satellites with Cassini CIRS

    Science.gov (United States)

    Brooks, Shawn M.; Spilker, Linda; Edgington, Scott G.

    2016-10-01

    We will report on a campaign to observe Saturn's main rings and major icy satellites with the Composite Infrared Spectrometer onboard Cassini. CIRS' three infrared detectors cover a combined spectral range of 10 to 1400 cm-1 (1 mm down to 7 microns). We focus on data from Focal Plane 1, which covers the 10 to 600 cm-1 range (1 mm to 16 microns). The apodized spectral resolution of the instrument can be varied from 15 cm-1 to 0.5 cm-1 (Flasar et al. 2004).The spectral behavior of Saturn's main rings and icy satellites in the far infrared has been the subject of previous studies with CIRS FP1 data (Spilker at al. 2005, Carvano et al. 2007, Morishima et al. 2012). These studies have shown that the infrared spectra of these icy rings and bodies are remarkably flat between about 40 to 200 microns. Longward of this, CIRS observations, as well as older spacecraft data, show a gradual decrease in ring emissivity. This roll-off in emissivity may be due to varying optical constants of water ice, which dominates the rings' composition, as one moves towards microwave wavelengths. Carvano et al. (2007), who analyzed spectra of the icy satellites Phoebe, Iapetus, Enceladus, Tethys and Hyperion, investigated the absence of emissivity features in spectra of those satellites. This absence is intriguing, as water ice, which dominates their surface composition, contains absorption features in the FP1 spectral range. They conclude that high porosity in these satellites' regoliths may explain this lack of spectral variability.To better characterize the far infrared spectra of the rings and satellites, we have implemented a series of dedicated observations. The goal is to obtain thousands of infrared spectra at 3 cm-1 resolution of each individual ring region and as many satellites as possible. We will have more spectra than Spilker et al. had for their work at a higher spectral resolution than in the analyses of Carvano et al. and Morishima et al. A preliminary analysis of these

  8. The infrared spectra of nitriles and related compounds frozen in Ar and H2O

    Science.gov (United States)

    Bernstein, M. P.; Sandford, S. A.; Allamandola, L. J.

    1997-01-01

    We present the 2320-2050 cm-1 (4.31-4.88 micrometers) infrared spectra of 16 solid-state nitriles, isonitriles, and related compounds in order to facilitate the assignment of absorption features in a spectral region now becoming accessible to astronomers for the first time through the Infrared Space Observatory (ISO). This frequency range spans the positions of the strong C triple bond N stretching vibration of these compounds and is inaccessible from the ground due to absorption by CO2 in the terrestrial atmosphere. Band positions, profiles, and intrinsic strengths (A values) were measured for compounds frozen in Ar and H2O matrices at 12 K. The molecular species examined included acetonitrile, benzonitrile (phenylcyanide), 9-anthracenecarbonitrile, dimethylcyanamide, isopropylnitrile (isobutyronitrile), methylacrylonitrile, crotononitrile, acrylonitrile (vinyl cyanide), 3-aminocrotononitrile, pyruvonitrile, dicyandiamide, cyanamide, n-butylisocyanide, methylisocyanoacetate, diisopropylcarbodiimide, and hydrogen cyanide. The C triple bond N stretching bands of the majority of nitriles fall in the 2300-2200 cm-1 (4.35-4.55 micrometers) range and have similar positions in both Ar and H2O matrices, although the bands are generally considerably broader in the H2O matrices. In contrast, the isonitriles and a few exceptional nitriles and related species produce bands at lower frequencies spanning the 2200-2080 cm-1 (4.55-4.81 micrometers) range. These features also have similar positions in both Ar and H2O matrices, and the bands are broader in the H2O matrices. Three of the compounds (pyruvonitrile, dicyandiamide, and cyanamide) show unusually large shifts of their C triple bond N stretching frequencies when changing from Ar to H2O matrices. We attribute these shifts to the formation of H2O:nitrile complexes with these compounds. The implications of these results for the identification of the 2165 cm-1 (4.62 micrometers) "XCN" interstellar feature and the 4550 cm-1 (2

  9. The importance of hydration and DNA conformation in interpreting infrared spectra of cells and tissues.

    Science.gov (United States)

    Wood, Bayden R

    2016-04-07

    Since Watson and Crick's historical papers on the structure and function of DNA based on Rosalind Franklin's and Maurice Wilkin's X-ray diffraction patterns tremendous scientific curiosity has been aroused by the unique and dynamic structure of the molecule of life. A-DNA and B-DNA represent different conformations of the DNA molecule, which is stabilised by hydrogen interactions between base pairs, stacking interactions between neighboring bases and long-range intra- and inter-backbone forces. This review highlights the contribution Fourier transform infrared (FTIR) spectroscopy has made to the understanding of DNA conformation in relation to hydration and its potential role in clinical diagnostics. The review will first begin by elucidating the main forms of DNA conformation found in nature and the general structures of the A, B and Z forms. This is followed by a detailed critique on infrared spectroscopy applied to DNA conformation highlighting pivotal studies on isolated DNA, polynucleotides, nucleoprotein and nucleohistone complexes. A discussion on the potential of diagnosing cancer using FTIR spectroscopy based on the detection of DNA bands in cells and tissues will ensue, highlighting the recent studies investigating the conformation of DNA in hydrated and dehydrated cells. The method of hydration as a way to facilitate DNA conformational band assignment will be discussed and the conformational change to the A-form upon dehydration will be used to explain the reason for the apparent lack of FTIR DNA signals observed in fixed or air-dried cells and tissues. The advantages of investigating B-DNA in the hydrated state, as opposed to A-DNA in the dehydrated state, are exemplified in a series of studies that show: (1) improved quantification of DNA in cells; (2) improved discrimination and reproducibility of FTIR spectra recorded of cells progressing through the cell cycle; (3) insights into the biological significance of A-DNA as evidenced by an interesting

  10. Laboratory microwave, millimeter wave and far-infrared spectra of dimethyl sulfide

    Science.gov (United States)

    Jabri, A.; Van, V.; Nguyen, H. V. L.; Mouhib, H.; Kwabia Tchana, F.; Manceron, L.; Stahl, W.; Kleiner, I.

    2016-05-01

    Context. Dimethyl sulfide, CH3SCH3 (DMS), is a nonrigid, sulfur-containing molecule whose astronomical detection is considered to be possible in the interstellar medium. Very accurate spectroscopic constants were obtained by a laboratory analysis of rotational microwave and millimeter wave spectra, as well as rotation-torsional far-infrared (FIR) spectra, which can be used to predict transition frequencies for a detection in interstellar sources. Aims: This work aims at the experimental study and theoretical analysis of the ground torsional state and ground torsional band ν15 of DMS in a large spectral range for astrophysical use. Methods: The microwave spectrum was measured in the frequency range 2-40 GHz using two Molecular Beam Fourier Transform MicroWave (MB-FTMW) spectrometers in Aachen, Germany. The millimeter spectrum was recorded in the 50-110 GHz range. The FIR spectrum was measured for the first time at high resolution using the FT spectrometer and the newly built cryogenic cell at the French synchrotron SOLEIL. Results: DMS has two equivalent methyl internal rotors with a barrier height of about 730 cm-1. We performed a fit, using the XIAM and BELGI-Cs-2Tops codes, that contained the new measurements and previous transitions reported in the literature for the ground torsional state νt = 0 (including the four torsional species AA, AE, EA and EE) and for the ground torsional band ν15 = 1 ← 0 (including only the AA species). In the microwave region, we analyzed 584 transitions with J ≤ 30 of the ground torsional state νt = 0 and 18 transitions with J ≤ 5 of the first excited torsional state νt = 1. In the FIR range, 578 transitions belonging to the torsional band ν15 = 1 ← 0 with J ≤ 27 were assigned. Totally, 1180 transitions were included in a global fit with 21 accurately determined parameters. These parameters can be used to produce a reliable line-list for an astrophysical detection of DMS. Full Tables B.1 and C.1, and Table E.1 are

  11. Combining near infrared spectra of feces and geostatistics to generate forage nutritional quality maps across landscapes.

    Science.gov (United States)

    Pierre-Olivier, Jean; Bradley, Robert L; Tremblay, Jean-Pierre; Côté, Steeve D

    2015-09-01

    An important asset for the management of wild ungulates is recognizing the spatial distribution of forage quality across heterogeneous landscapes. To do so typically requires knowledge of which plant species are eaten, in what abundance they are eaten, and what their nutritional quality might be. Acquiring such data, however, may be difficult and time consuming. Here, we are proposing a rapid and cost-effective forage quality monitoring tool that combines near infrared (NIR) spectra of fecal samples and easily obtained data on plant community composition. Our approach rests on the premise that NIR spectra of fecal samples collected within low population density exclosures reflect the optimal forage quality of a given landscape. Forage quality can thus be based on the Mahalanobis distance of fecal spectral scans across the landscape relative to fecal spectral scans inside exclosures (referred to as DISTEX). The Gi* spatial autocorrelation statistic can then be applied among neighboring DISTEX values to detect and map "hot spots" and "cold spots" of nutritional quality over the landscape. We tested our approach in a heterogeneous boreal landscape on Anticosti Island (Québec, Canada), where white-tailed deer (Odocoileus virginianus) populations over the landscape have ranged from 20 to 50 individuals/km2 for at least 80 years, resulting in a loss of most palatable and nutritious plant species. Our results suggest that hot spots of forage quality occur when old-growth balsam fir stands comprise >39.8% of 300 ha neighborhoods, whereas cold spots occur in laggs (i.e., transition zones from forest to peatland). In terms of ground-level indicator plant species, the presence of Canada bunchberry (Cornus canadensis) was highly correlated with hot spots, whereas tamarack (Larix laricina) was highly correlated with cold spots. Mean DISTEX values were positively and significantly correlated with the neutral detergent fiber and acid detergent lignin contents of feces. While our

  12. Quantification of HCl from High Resolution Infrared Solar Spectra Obtained at the South Pole in December 1986

    Science.gov (United States)

    Goldman, A.; Murcray, F. J.; Murcray, F. H.; Murcray, D. G.

    1987-01-01

    Ground-based infrared solar spectra at 0.02/ cm resolution obtained at the Amundsen-Scott South Pole station in December 1986 have been analysed for the atmospheric content of HCl. Nonlinear least-squares spectral fitting applied to the spectra yields a total HCl column amount of (6.4 +/- 0.8) x 10(exp 15) molec/sq cm, most being stratospheric. This amount is larger than that extrapolated from earlier results on the latitudinal distribution of atmospheric HCl.

  13. Single-shot spectra of temporally selected micropulses from a mid-infrared free-electron laser by upconversion

    CERN Document Server

    Wang, Xiaolong; Zen, Heishun; Kii, Toshiteru; Ohgaki, Hideaki

    2012-01-01

    We demonstrate the measurement of single-shot spectra of temporally selected micropulses from a mid-infrared (MIR) free-electron laser (FEL) by upconversion. We achieve the upconversion of FEL pulses at 11 \\mu m using externally synchronized Nd:YAG or microchip laser pulses at 1064 nm to produce sum-frequency mixing (SFM) signals at 970 nm, which are detected by a compact CCD spectrometer without an intensifier. Our experimental system is very cost-effective, and allows us to obtain the laser spectra of selected micropulses at any temporal position within a single macropulse from an oscillator-type FEL.

  14. Far infrared and low frequency gas phase Raman spectra and conformational stability of the 1-halopropanes

    Science.gov (United States)

    Durig, J. R.; Godbey, S. E.; Sullivan, J. F.

    1984-06-01

    The far infrared (375-50 cm-1) and low frequency Raman (400-70 cm-1) spectra of the gaseous 1-halopropanes CH3CH2CH2F, CH3CH2CH2Cl, and CH3CH2CH2Br have been recorded and both the methyl and asymmetric torsional modes have been observed and assigned for both the gauche and trans conformers for all of these molecules. The asymmetric torsions for each molecule have several observed excited states which fall on the low frequency side of the fundamental. The asymmetric torsional potential functions have been calculated and, from these potential functions, the enthalpy differences between the high energy trans and low energy gauche conformers have been determined to be 122±10 cm-1 for the fluoride, 127±10 cm-1 for the chloride, and 37±10 cm-1 for the bromide. The trans and gauche methyl torsions have also been observed and assigned for the three 1-halopropanes. The resulting barriers in cm-1 are: 936±4 (trans), 986±9 (gauche) for 1-fluoropropane; 929±2 (trans), 1080±3 (gauche) for 1-chloropropane; and 841 (trans), 1016±8 (gauche) for 1-bromopropane. A complete vibrational assignment has also been made for the 1-fluoropropane molecule and, from the spectral data for the solid, it appears that there are two or more molecules per primitive cell. Attempts to obtain experimental values for the enthalpy differences in the gas phase were made and these results, as well as the determined potential functions, are discussed in relation to previous studies.

  15. Infrared spectra and ultraviolet-tunable laser induced photochemistry of matrix-isolated phenol and phenol-d{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Giuliano, Barbara Michela; Reva, Igor; Fausto, Rui [Department of Chemistry, University of Coimbra, 3004-535 Coimbra (Portugal); Lapinski, Leszek [Department of Chemistry, University of Coimbra, 3004-535 Coimbra (Portugal); Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland)

    2012-01-14

    Monomers of phenol and its ring-perdeuterated isotopologue phenol-d{sub 5} were isolated in argon matrices at 15 K. The infrared (IR) spectra of these species were recorded and analyzed. In situ photochemical transformations of phenol and phenol-d{sub 5} were induced by tunable UV laser light. The photoproducts have been characterized by IR spectroscopy supported by theoretical calculations of the infrared spectra. The primary product photogenerated from phenol was shown to be the phenoxyl radical. The analysis of the progress of the observed phototransformations led to identification of 2,5-cyclohexadienone as one of the secondary photoproducts. Spectral indications of other secondary products, such as the Dewar isomer and the open-ring ketene, were also detected. Identification of the photoproducts provided a guide for the interpretation of the mechanisms of the observed photoreactions.

  16. Application of class-modelling techniques to infrared spectra for analysis of pork adulteration in beef jerkys.

    Science.gov (United States)

    Kuswandi, Bambang; Putri, Fitra Karima; Gani, Agus Abdul; Ahmad, Musa

    2015-12-01

    The use of chemometrics to analyse infrared spectra to predict pork adulteration in the beef jerky (dendeng) was explored. In the first step, the analysis of pork in the beef jerky formulation was conducted by blending the beef jerky with pork at 5-80 % levels. Then, they were powdered and classified into training set and test set. The second step, the spectra of the two sets was recorded by Fourier Transform Infrared (FTIR) spectroscopy using atenuated total reflection (ATR) cell on the basis of spectral data at frequency region 4000-700 cm(-1). The spectra was categorised into four data sets, i.e. (a) spectra in the whole region as data set 1; (b) spectra in the fingerprint region (1500-600 cm(-1)) as data set 2; (c) spectra in the whole region with treatment as data set 3; and (d) spectra in the fingerprint region with treatment as data set 4. The third step, the chemometric analysis were employed using three class-modelling techniques (i.e. LDA, SIMCA, and SVM) toward the data sets. Finally, the best result of the models towards the data sets on the adulteration analysis of the samples were selected and the best model was compared with the ELISA method. From the chemometric results, the LDA model on the data set 1 was found to be the best model, since it could classify and predict 100 % accuracy of the sample tested. The LDA model was applied toward the real samples of the beef jerky marketed in Jember, and the results showed that the LDA model developed was in good agreement with the ELISA method.

  17. The composition of Titan's stratosphere from Cassini/CIRS mid-infrared spectra

    Science.gov (United States)

    Coustenis, Athena; Achterberg, Richard K.; Conrath, Barney J.; Jennings, Donald E.; Marten, André; Gautier, Daniel; Nixon, Conor A.; Flasar, F. Michael; Teanby, Nick A.; Bézard, Bruno; Samuelson, Robert E.; Carlson, Ronald C.; Lellouch, Emmanuel; Bjoraker, Gordon L.; Romani, Paul N.; Taylor, Fred W.; Irwin, Patrick G. J.; Fouchet, Thierry; Hubert, Augustin; Orton, Glenn S.; Kunde, Virgil G.; Vinatier, Sandrine; Mondellini, Jacqueline; Abbas, Mian M.; Courtin, Regis

    2007-07-01

    We have analyzed data recorded by the Composite Infrared Spectrometer (CIRS) aboard the Cassini spacecraft during the Titan flybys T0-T10 (July 2004-January 2006). The spectra characterize various regions on Titan from 70° S to 70° N with a variety of emission angles. We study the molecular signatures observed in the mid-infrared CIRS detector arrays (FP3 and FP4, covering roughly the 600-1500 cm -1 spectral range with apodized resolutions of 2.54 or 0.53 cm -1). The composite spectrum shows several molecular signatures: hydrocarbons, nitriles and CO 2. A firm detection of benzene (C 6H 6) is provided by CIRS at levels of about 3.5×10 around 70° N. We have used temperature profiles retrieved from the inversion of the emission observed in the methane ν band at 1304 cm -1 and a line-by-line radiative transfer code to infer the abundances of the trace constituents and some of their isotopes in Titan's stratosphere. No longitudinal variations were found for these gases. Little or no change is observed generally in their abundances from the south to the equator. On the other hand, meridional variations retrieved for these trace constituents from the equator to the North ranged from almost zero (no or very little meridional variations) for C 2H 2, C 2H 6, C 3H 8, C 2H 4 and CO 2 to a significant enhancement at high northern (early winter) latitudes for HCN, HC 3N, C 4H 2, C 3H 4 and C 6H 6. For the more important increases in the northern latitudes, the transition occurs roughly between 30 and 50 degrees north latitude, depending on the molecule. Note however that the very high-northern latitude results from tours TB-T10 bear large uncertainties due to few available data and problems with latitude smearing effects. The observed variations are consistent with some, but not all, of the predictions from dynamical-photochemical models. Constraints are set on the vertical distribution of C 2H 2, found to be compatible with 2-D equatorial predictions by global circulation

  18. Measurement of the nonlinear refractive index of air constituents at mid-infrared wavelengths

    CERN Document Server

    Zahedpour, S; Milchberg, H M

    2015-01-01

    We measure the nonlinear refractive index coefficients in N$_2$, O$_2$ and Ar from visible through mid-infrared wavelengths (\\lambda = 0.4 - 2.4 {\\mu}m). The wavelengths investigated correspond to transparency windows in the atmosphere. Good agreement is found with theoretical models of $\\chi^{(3)}$. Our results are essential for accurately simulating the propagation of ultrashort mid-IR pulses in the atmosphere.

  19. CHIH-DFT determination of the molecular structure and infrared and ultraviolet spectra of gamma-solanine.

    Science.gov (United States)

    Glossman-Mitnik, Daniel

    2007-01-01

    Glycoalkaloids are toxic secondary plant metabolites found in potatoes, tomatoes, and eggplants and they are considered potential precursors of steroids for applications in bionanotechnology. In this work, we make use of a new model chemistry within density functional theory, which is called CHIH-DFT, to calculate the molecular structure of gamma-solanine, as well to predict its infrared (IR) and ultraviolet (UV-vis) spectra, and some other electronic parameters.

  20. CHIH-DFT determination of the molecular structure and infrared and ultraviolet spectra of γ-solanine

    Science.gov (United States)

    Glossman-Mitnik, Daniel

    2007-01-01

    Glycoalkaloids are toxic secondary plant metabolites found in potatoes, tomatoes, and eggplants and they are considered potential precursors of steroids for applications in bionanotechnology. In this work, we make use of a new model chemistry within density functional theory, which is called CHIH-DFT, to calculate the molecular structure of γ-solanine, as well to predict its infrared (IR) and ultraviolet (UV-vis) spectra, and some other electronic parameters.

  1. Visible and near-infrared excitation spectra from the neptunyl ion doped into a uranyl tetrachloride lattice

    Science.gov (United States)

    Barker, Beau J.; Berg, John M.; Kozimor, Stosh A.; Wozniak, Nicholas R.; Wilkerson, Marianne P.

    2016-03-01

    Visible and near-infrared illumination induces 5f-5f and ligand-to-metal charge-transfer (LMCT) transitions of the neptunyl tetrachloride anion in polycrystalline Cs2U(Np)O2Cl4, and results in near-infrared luminescence from the second electronically excited state to the ground state. This photoluminescence is used as a detection method to collect excitation spectra throughout the near-infrared and visible regions. The excitation spectra of LMCT transitions in excitation spectra were identified in previous work. Here the measurement and analysis is extended to include both LMCT and intra-5f transitions. The results manifest variation in structural properties of the neptunium-oxo bond among the low-lying electronic states. Vibronic intensity patterns and energy spacings are used to compare bond lengths and vibrational frequencies in the excited states, confirming significant characteristic differences between those excited by 5f-5f transitions from those due to LMCT transitions. Results are compared with recently published RASPT2/SO calculations of [NpO2Cl4]2-.

  2. Estimation of raw material performance in mammalian cell culture using near infrared spectra combined with chemometrics approaches.

    Science.gov (United States)

    Lee, Hae Woo; Christie, Andrew; Liu, Jun Jay; Yoon, Seongkyu

    2012-01-01

    Understanding variability in raw materials and their impacts on product quality is of critical importance in the biopharmaceutical manufacturing processes. For this purpose, several spectroscopic techniques have been studied for raw material characterization, providing fast and nondestructive ways to measure quality of raw materials. However, investigations of correlation between spectra of raw materials and cell culture performance have been scarce due to their complexity and uncertainty. In this study, near-infrared spectra and bioassays of multiple soy hydrolysate lots manufactured by different vendors were analyzed using chemometrics approaches in order to address variability of raw materials as well as correlation between raw material properties and corresponding cell culture performance. Principal component analysis revealed that near-infrared spectra of different soy lots contain enough physicochemical information about soy hydrolysates to allow identification of lot-to-lot variability as well as vendor-to-vendor differences. The identified compositional variability was further analyzed in order to estimate cell growth and protein production of two mammalian cell lines under the condition of varying soy dosages using partial least square regression combined with optimal variable selection. The performance of the resulting models demonstrates the potential of near-infrared spectroscopy as a robust lot selection tool for raw materials while providing a biological link between chemical composition of raw materials and cell culture performance.

  3. Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

    Science.gov (United States)

    Justino, Licínia L. G.; Reva, Igor; Fausto, Rui

    2016-07-01

    Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N2, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

  4. [Application study of the thermal infrared emissivity spectra in the estimation of salt content of saline soil].

    Science.gov (United States)

    Xia, Jun; Tashpolat, Tiyip; Mamat, Sawut; Zhang, Fei; Han, Gui-Hong

    2012-11-01

    Studying of soil salinization is of great significance for agricultural production in arid area oasis, thermal infrared remote sensing technology provides a new technology and method in this field. Authors used Fourier transform infrared spectrometer to measure the oasis saline soil in field, employed iterative spectrally smooth temperature/emissivity separation algorithm (ISSTES) to separate temperature and emissivity, and acquired the thermal infrared emissivity data of the saline soil. Through researching the emissivity spectral feature of saline soil, and concluded that soil emissivity will reduce with the increasing of salt content from 8 to 13 microm, so emissivity spectra is more sensitive to salt factor from 8 to 9.5 microm. Then, analyzed the correlation between original emissivity spectra and its first derivative, second derivative and normalized ratio with salt content, the result showed that they have a negative correlation relationship between soil emissivity and salt content, and the correlation between emissivity first derivative and salt content is highest, reach to 0.724 2, the corresponding bands are from 8.370 745-8.390 880 microm. Finally, established the quadratic function regression model, its determination coefficient is 0.741 4, and root mean square error is 0.235 5, the result explained that the approach of using thermal infrared emissivity to retrieve the salt content of saline soil is feasible.

  5. Experimental study on the influence of the contact pressure to transmittance and reflectance spectra by near infrared spectroscopy

    Science.gov (United States)

    Jiang, Jingying; Li, Si; Wang, Tianpei; Li, Lin; Liu, Jiajia; Xu, Kexin

    2017-03-01

    Near Infrared Spectroscopy (NIRS) technology has been recognized as one of the most promising non-invasive blood glucose measurement methods due to its convenience, high efficiency, noninvasiveness, and real-time monitoring. We build a system to measure transmittance and reflectance within NIR range simultaneously. And contact measuring method has been performed in order to reduce the influence of specular reflectance of the measured skin tissue. However, in this way, the optical probe could press the skin tissue and make it distorted, which might make the internal structure and the constituent distribution of tissue changed and further the tissue optical parameter changed. This could eventually change the distribution of transmittance spectra and reflectance spectra. In this talk, we collect the transmittance spectra and the diffused reflectance spectra of human earlobe within the wavelength of 900-1700nm under the different contact pressures. The results show that the diffused reflectance spectra decrease and the diffused transmittance spectra increase with the increase of the contact pressure between the probe and the earlobe. In order to improve the precision and stability of NIRS, the contact position of the deformation of 0.75mm is determined to be an optimal contact state measurement position.

  6. Mid-infrared supercontinuum generation spanning 1.8 octaves using step-index indium fluoride fiber pumped by a femtosecond fiber laser near 2 µm.

    Science.gov (United States)

    Salem, Reza; Jiang, Zack; Liu, Dongfeng; Pafchek, Robert; Gardner, David; Foy, Paul; Saad, Mohammed; Jenkins, Doug; Cable, Alex; Fendel, Peter

    2015-11-30

    A nearly two-octave wide coherent mid-infrared supercontinuum is demonstrated in a dispersion-engineered step-index indium fluoride fiber pumped near 2 µm. The pump source is an all-fiber femtosecond laser with 100 fs pulse width, 570 mW average power and 50 MHz repetition rate. The supercontinuum spectrum spans from 1.25 µm to 4.6 µm. Numerical modelling of the supercontinuum spectra show good agreement with the measurements. The coherence of the supercontinuum is calculated using a numerical model and shows a high degree of coherence across the generated bandwidth allowing it to be used for frequency comb applications.

  7. 3D laser-written silica glass step-index high-contrast waveguides for the 3.5 μm mid-infrared range.

    Science.gov (United States)

    Martínez, Javier; Ródenas, Airán; Fernandez, Toney; Vázquez de Aldana, Javier R; Thomson, Robert R; Aguiló, Magdalena; Kar, Ajoy K; Solis, Javier; Díaz, Francesc

    2015-12-15

    We report on the direct laser fabrication of step-index waveguides in fused silica substrates for operation in the 3.5 μm mid-infrared wavelength range. We demonstrate core-cladding index contrasts of 0.7% at 3.39 μm and propagation losses of 1.3 (6.5) dB/cm at 3.39 (3.68) μm, close to the intrinsic losses of the glass. We also report on the existence of three different laser modified SiO₂ glass volumes, their different micro-Raman spectra, and their different temperature-dependent populations of color centers, tentatively clarifying the SiO₂ lattice changes that are related to the large index changes.

  8. Computer Assisted Examination of Infrared and Near Infrared Spectra to Assess Structural and Molecular Changes in Biological Samples Exposed to Pollutants: A Case of Study

    Directory of Open Access Journals (Sweden)

    Mauro Mecozzi

    2017-02-01

    Full Text Available We present a computer assisted method for the examination of the structural changes present in the probe organism Vicia faba exposed to inorganic arsenic, detected by means of Fourier transform infrared (FTIR and Fourier transform near infrared (FTNIR spectroscopy. Like the common ecotoxicological tests, the method is based on the comparison among control and exposed sample spectra of the organisms to detect structural changes caused by pollutants. Using FTIR spectroscopy, we measured and plotted the spectral changes related to the unsaturated to saturated lipid ratio changes (USL, the lipid to protein ratio changes (LPR, fatty and ester fatty acid content changes (FA, protein oxidation (PO and denaturation, and DNA and RNA changes (DNA-RNA. Using FTNIR spectroscopy, we measured two spectral ranges that belonged to hydrogen bond interactions and aliphatic lipid chains called IntHCONH and Met1overt, respectively. The FTIR results showed that As modified the DNA-RNA ratio and also caused partial protein denaturation in the Vicia faba samples. The FTNIR results supported the FTIR results. The main advantage of the proposed computational method is that it does not require a skilled infrared or near infrared operator, lending support to conventional studies performed by toxicological testing.

  9. Near-infrared integral-field spectra of the planet/brown dwarf companion AB Pic b

    CERN Document Server

    Bonnefoy, M; Rojo, P; Allard, F; Lagrange, A -M; Homeier, D; Dumas, C; Beuzit, J -L

    2010-01-01

    Chauvin et al. 2005 imaged a co-moving companion at ~260 AU from the young star AB Pic A. Evolutionary models predictions based on J H K photometry of AB Pic b suggested a mass of ~13 - 14 MJup, placing the object at the deuterium-burning boundary. We used the adaptive-optics-fed integral field spectrograph SINFONI to obtain high quality medium-resolution spectra of AB Pic b (R = 1500-2000) over the 1.1 - 2.5 microns range. Our analysis relies on the comparison of our spectra to young standard templates and to the latest libraries of synthetic spectra developed by the Lyon's Group. AB Pic b is confirmed to be a young early-L dwarf companion. We derive a spectral type L0-L1 and find several features indicative of intermediate gravity atmosphere. A comparison to synthetic spectra yields Teff = 2000+100-300 K and log(g) = 4 +- 0.5 dex. The determination of the derived atmospheric parameters of AB Pic b is limited by a non-perfect match of current atmosphere spectra with our near-infrared observations of AB Pic b...

  10. Mid-Infrared Atomic Fine-Structure Emission Line Spectra of Luminous Infrared Galaxies: Spitzer/IRS Spectra of the GOALS Sample

    CERN Document Server

    Inami, H; Charmandaris, V; Groves, B; Kewley, L; Petric, A; Stierwalt, S; Díaz-Santos, T; Surace, J; Rich, J; Haan, S; Howell, J; Evans, A; Mazzarella, J; Marshall, J; Appleton, P; Lord, S; Spoon, H; Frayer, D; Matsuhara, H; Veilleux, S

    2013-01-01

    We present the data and our analysis of MIR fine-structure emission lines detected in Spitzer/IRS high-res spectra of 202 local LIRGs observed as part of the GOALS project. We detect emission lines of [SIV], [NeII], [NeV], [NeIII], [SIII]18.7, [OIV], [FeII], [SIII]33.5, and [SiII]. Over 75% of our galaxies are classified as starburst (SB) sources in the MIR. We compare ratios of the emission line fluxes to stellar photo- and shock-ionization models to constrain the gas properties in the SB nuclei. Comparing the [SIV]/[NeII] and [NeIII]/[NeII] ratios to the Starburst99-Mappings III models with an instantaneous burst history, the line ratios suggest that the SB in our LIRGs have ages of 1-4.5Myr, metallicities of 1-2Z_sun, and ionization parameters of 2-8e7cm/s. Based on the [SIII]/[SIII] ratios, the electron density in LIRG nuclei has a median electron density of ~300cm-3 for sources above the low density limit. We also find that strong shocks are likely present in 10 SB sources. A significant fraction of the ...

  11. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores.

    Science.gov (United States)

    Burris, Paul C; Laage, Damien; Thompson, Ward H

    2016-05-21

    Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.

  12. Analysis of fingerprints features of infrared spectra of various processed products of Rhizoma Coptidis and their different extracts

    Science.gov (United States)

    Xu, Beilei; Zhang, Guijun; Xu, Changhua; Sun, Suqin

    2015-09-01

    Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to analyze various processed products and different extracts of Rhizoma Coptidis. There is a shift of the peak of 1641 cm-1 of raw Rhizoma Coptidis after processed, which drifts to lower wave number. Peaks at 1508, 1387, 1363, 1332, 1274 and 1234 cm-1 barely change in most samples, except an obvious enhancement of these peaks after processed, suggesting that processed Rhizoma Coptidis may have higher content of berberine than raw material, which is corresponding to the results of correlation coefficients analysis. There are some differences in the absorption peaks in the range of 1800-1000 cm-1 in the SD-IR spectra, which have better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present more differences among the products in the range of 1300-800 cm-1 and 1800-1300 cm-1. Analysis of aqueous, ethanol and petroleum ether extracts of various processed products proves that there are distinctive differences of all auto-peaks in shapes and intensities in all of them. With the advantages of high resolution, high speed and convenience, FT-IR combined with 2D-IR can quickly and precisely distinguish various processed products of Rhizoma Coptidis and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

  13. Effects of central metal on electronic structure, magnetic properties, infrared and Raman spectra of double-decker phthalocyanine

    Science.gov (United States)

    Suzuki, Atsushi; Oku, Takeo

    2016-09-01

    The effects of the central metal in double-decker metal phthalocyanine on the electronic structure, magnetic properties, and infrared and Raman spectra of the complex were investigated. Electron density distributions were delocalized on the phthalocyanine rings. The narrow energy gap and infrared peaks observed in the ultra-violet-visible-near infrared spectra of the systems were attributed to phthalocyanine ring-ring interactions the between overlapping π-orbitals on each ring. The chemical shift behavior of the phthalocyanine rings was separated by the deformation of their structure owing to nuclear magnetic interaction of the nuclear quadrupole interaction as determined by the electronic field gradient and asymmetric parameters. The magnetic parameters of principle g-tensors were dependent on the perturbation of the crystal field by the hybridization of the d-spin in the central metal conjugated with nitrogen ligands. In the case of the vanadyl system, the IR vibration modes were shifted by the soft vibration mode for resolving the symmetrical structure. Inactive Raman vibration modes arose from no-polarization on the phthalocyanine rings. Double-decker metal phthalocyanines have great advantages for the control of the magnetic mechanism for quantum spin entanglement in the relaxation process.

  14. Effects of central metal on electronic structure, magnetic properties, infrared and Raman spectra of double-decker phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

    2016-09-01

    Graphical abstract: - Highlights: • Electron density distributions were delocalized on the phthalocyanine rings. • The chemical shift was separated by the nuclear quadrupole interaction based on the EFG and η. • The magnetic parameters were dependent on the perturbation of the crystal field. • The vibration modes were shifted by the asymmetrical structure. - Abstract: The effects of the central metal in double-decker metal phthalocyanine on the electronic structure, magnetic properties, and infrared and Raman spectra of the complex were investigated. Electron density distributions were delocalized on the phthalocyanine rings. The narrow energy gap and infrared peaks observed in the ultra-violet–visible–near infrared spectra of the systems were attributed to phthalocyanine ring–ring interactions the between overlapping π-orbitals on each ring. The chemical shift behavior of the phthalocyanine rings was separated by the deformation of their structure owing to nuclear magnetic interaction of the nuclear quadrupole interaction as determined by the electronic field gradient and asymmetric parameters. The magnetic parameters of principle g-tensors were dependent on the perturbation of the crystal field by the hybridization of the d-spin in the central metal conjugated with nitrogen ligands. In the case of the vanadyl system, the IR vibration modes were shifted by the soft vibration mode for resolving the symmetrical structure. Inactive Raman vibration modes arose from no-polarization on the phthalocyanine rings. Double-decker metal phthalocyanines have great advantages for the control of the magnetic mechanism for quantum spin entanglement in the relaxation process.

  15. Synthesis and infrared spectra of alkaline earth metal carbonates formed by the reaction of metal salts with urea at high temperature

    Indian Academy of Sciences (India)

    S M Teleb; D El-Sayed Nassr; E M Nour

    2004-12-01

    The metal carbonate, MCO3 (M = Ca, Sr and Ba), was synthesized by a novel method of reacting aqueous solution of each of Ca2+, Sr2+ and Ba2+ salts with urea at high temperature, ∼ 80°C. The reaction products were characterized through elemental analysis and infrared spectra. The infrared spectra of the products are the same as those of the corresponding commercially obtained carbonates. A general reaction describing the formation of MCO3 is proposed.

  16. Practical retrieval of land surface emissivity spectra in 8-14 μm from hyperspectral thermal infrared data.

    Science.gov (United States)

    Wu, Hua; Wang, Ning; Ni, Li; Tang, Bo-Hui; Li, Zhao-Liang

    2012-10-22

    A practical physics-based regression method was developed and evaluated for nearly real time estimate of land surface emissivity spectra in 8-14 μm from hyperspectral thermal infrared data. Two spectral emissivity libraries and one atmospheric profile database fully covering all the possible situations for clear sky conditions were elaborately selected to simulate the radiances at the top of the atmosphere (TOA). The regression coefficients were determined by the main principal components of emissivity spectra and those of simulated brightness temperature at TOA using a ridge regression method. The experience with the simulated Interferometer Atmospheric Sounding Instrument (IASI) data showed that the emissivity spectra could be retrieved under clear sky conditions with root mean square errors of 0.015 and 0.03 for 714-970 cm(-1) (10.3-14.0 μm) and 970-1250 cm(-1) (8.0-10.3 μm), respectively, for various land surface and atmospheric conditions. This indicates the proposed method may be robust and applicable for all hyperspectral infrared sensors.

  17. Algebraic approach to molecular rotation--vibration spectra. III. Infrared intensities

    Energy Technology Data Exchange (ETDEWEB)

    Iachello, F. (Center for Theoretical Physics, Yale University, New Haven, Connecticut 06511 (US)); Leviatan, A. (Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US)); Mengoni, A. (Ente Nazionale Energie Alternative, 40100, Bologna, (Italy))

    1991-08-01

    We suggest a form of the dipole operator to be used in the analysis of intensities of infrared transitions within the framework of the vibron model. We give the corresponding matrix elements in explicit form and discuss their qualitative features.

  18. Index and Bulk Parameters for Frequency-Direction Spectra Measured at CERC Field Research Facility, September 1991 to August 1992

    Science.gov (United States)

    1994-05-01

    Index and Bulk Parameters for Frequency- Direction Spectra Measured at CERC Field Research Facility, September 1991 to August 1992 Accion For by...Prepared for U.S. Army Corps of Engineers Washington, DC 20314-1000 Under Civil Works Research Work Unit 32484 M US Army Corps of Engineers Waterways...that affect coastal engineering pro- jects. This effort was authorized by Headquarters, U.S. Army Corps o.’ Engi- neers (HQUSACE), under Civil Works

  19. Mid-infrared absorption spectra of dimethyl methylphosphonate as molecular simulant of nerve agents

    Institute of Scientific and Technical Information of China (English)

    Yonggang Zhang; Zhenxing Cheng; Aizhen Li; Songlin Feng

    2006-01-01

    The fine mid-infrared absorption features of dimethyl methylphosphonate vapor have been characterized by using Fourier transforms infrared spectroscopy, and the nitrous oxide was used for calibration purpose. The results show that the main P-O-C and P=O bonds related absorption bands of dimethyl methylphosphonate vapor are peaked at 1050.01 and 1275.76 cm-1 respectively, those two bands show continuous characteristics at resolution of 0.125 cm-1.

  20. Measurement of the refractive index and thickness for infrared optical films deposited on rough substrates.

    Science.gov (United States)

    Saito, M; Nakamura, S; Miyagi, M

    1992-10-01

    A novel method is proposed to evaluate the refractive index and thickness of dielectric thin films in the infrared wavelength range. The method is useful for measurement of thin films that are formed on such rough substrates as metal plates, since it utilizes only the wavelengths of interference peaks, which is slightly affected by surface roughness of the sample. The method was applied to the measurement of germanium, zinc selenide, and lead fluoride films deposited on copper substrates. Measured thicknesses agreed well with the values that were obtained by ellipsometry, and refractive indices exhibited a tendency to increase with the film thickness.

  1. VizieR Online Data Catalog: Low-resolution near-infrared stellar spectra from CIBER (Kim+, 2017)

    Science.gov (United States)

    Kim, M. G.; Lee, H. M.; Arai, T.; Bock, J.; Cooray, A.; Jeong, W.-S.; Kim, S. J.; Korngut, P.; Lanz, A.; Lee, D. H.; Lee, M. G.; Matsumoto, T.; Matsuura, S.; Nam, U. W.; Onishi, Y.; Shirahata, M.; Smidt, J.; Tsumura, K.; Yamamura, I.; Zemcov, M.

    2017-06-01

    We present flux-calibrated near-infrared spectra of 105 stars from 0.8{prism-dispersed spectrometer with five rectangular 5.35°*2.8' slits imaging a 5.8°*5.8° field of view. The detector has 256*256 pixels at a pixel scale of 1.36'*1.36'. CIBER has flown four times (2009 February, 2010 July, 2012 March, and 2013 June) with apogees and total exposure times of over 325km and ~240s, respectively, in the first three flights and of 550km and 335s in the final, non-recovered flight. Due to spurious signal contamination from thermal emission from the shock-heated rocket skin, we do not use the first flight data in this work. The star spectral types are determined by fitting known spectral templates to the measured LRS spectra. We use the Infrared Telescope Facility (IRTF) and Pickles 1998 (Cat. J/PASP/110/863) templates for the SED fitting. The SpeX instrument installed on the IRTF observed stars using a medium-resolution spectrograph (R=2000). The template library contains spectra for 210 cool stars (F to M type) with wavelength coverage from 0.8 to 2.5μm (Cushing 2005ApJ...623.1115C; Rayner 2009ApJS..185..289R). The Pickles library is a synthetic spectral library that combines spectral data from various observations to achieve wavelength coverage from the UV (0.115μm) to the near-infrared (2.5μm). It contains 131 spectral templates for all star types (i.e., O to M type) with a uniform sampling interval of 5Å. (6 data files).

  2. CH3Cl, CH2Cl2, CHCl3, and CCl4: Infrared spectra, radiative efficiencies, and global warming potentials

    Science.gov (United States)

    Wallington, Timothy J.; Pivesso, Bruno Pasquini; Lira, Alane Moura; Anderson, James E.; Nielsen, Claus Jørgen; Andersen, Niels Højmark; Hodnebrog, Øivind

    2016-05-01

    Infrared spectra for the title compounds were measured experimentally in 700 Torr of air at 295 K and systematically modeled in B3LYP, M06-2X and MP2 calculations employing various basis sets. Calibrated infrared spectra over the wavenumber range 600-3500 cm-1 are reported and combined with literature data to provide spectra for use in experimental studies and radiative transfer calculations. Integrated absorption cross sections are (units of cm-1 molecule-1): CH3Cl, 660-780 cm-1, (3.89±0.19)×10-18; CH2Cl2, 650-800 cm-1, (2.16±0.11)×10-17; CHCl3, 720-810 cm-1, (4.08±0.20)×10-17; and CCl4, 730-825 cm-1, (6.30±0.31)×10-17. CH3Cl, CH2Cl2, CHCl3, and CCl4 have radiative efficiencies of 0.004, 0.028, 0.070, and 0.174 W m-2 ppb-1 and global warming potentials (100 year horizon) of 5, 8, 15, and 1775, respectively. Quantum chemistry calculations generally predict larger band intensities than the experimental values. The best agreement with experiments is obtained in MP2(Full) calculations employing basis sets of at least triple-zeta quality augmented by diffuse functions. The B3LYP functional is found ill-suited for calculating vibrational frequencies and infrared intensities of halocarbons.

  3. Infrared reflection spectra of the films of topological insulator Pb1-xSnxSe on the substrates ZnTe/GaAs

    Directory of Open Access Journals (Sweden)

    Novikova N.N.

    2017-01-01

    Full Text Available Infrared reflectivity spectra of the 700 nm thick topological insulator Pb1-xSnxSe films grown by the molecular beam epitaxy technique on ZnTe/GaAs substrates were studied. Using dispersion analysis of reflectivity spectra plasmon and phonon parameters for the samples under study were obtained.

  4. Radial velocity information content of M dwarf spectra in the near-infrared

    CERN Document Server

    Figueira, P; Oshagh, M; Neal, J J; Rojas-Ayala, B; Lovis, C; Melo, C; Pepe, F; Santos, N C; Tsantaki, M

    2015-01-01

    Aims: We evaluate the radial velocity (RV) information content and achievable precision on M0-M9 spectra covering the ZYJHK bands. We do so while considering both a perfect atmospheric transmission correction and discarding areas polluted by deep telluric features, as done in previous works. Methods: To simulate the M-dwarf spectra, PHOENIX-ACES model spectra were employed; they were convolved with rotational kernels and instrumental profiles to reproduce stars with a $v.sin{i}$ of 1.0, 5.0, and 10.0 km/s when observed at resolutions of 60 000, 80 000, and 100 000. We considered the RV precision as calculated on the whole spectra, after discarding strongly polluted areas, and after applying a perfect telluric correction. In our simulations we paid particular attention to the details of the convolution and sampling of the spectra, and we discuss their impact on the final spectra. Results: Our simulations show that the most important parameter ruling the difference in attainable precision between the considered...

  5. Infrared spectra of the ethynyl metal hydrides produced in reactions of laser-ablated Mn and Re atoms with acetylene.

    Science.gov (United States)

    Cho, Han-Gook; Andrews, Lester

    2011-05-19

    The ethynyl metal hydride molecules (HM-C≡CH) are identified in the matrix infrared spectra from reactions of laser-ablated Mn and Re atoms with acetylene using D and (13)C isotopic substitution and density functional computed frequencies. The assignment of strong M-H as well as C≡C bond stretching product absorptions suggests oxidative C-H insertion during reagent codeposition and subsequent photolysis. The unique linear structure calculated for HMn-C≡CH is parallel to C(3v) structures found recently for Mn complexes including CH(3)-MnF.

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

    DEFF Research Database (Denmark)

    Jensen, P.S.; Bak, J.; Andersson-Engels, S.

    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 C in steps of 2 degreesC. Measurements were carried out with an FT-IR spectrometer and a variable pathlength...... degreesC 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...... transmission cell controlled within 0.02 degreesC. Pathlengths of 50 mum 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...

  7. The Type Ic SN 2007gr: a census of the ejecta from late-time optical-infrared spectra

    CERN Document Server

    Mazzali, P A; Valenti, S; Kotak, R; Hunter, D

    2010-01-01

    Nebular spectra of Supernovae (SNe) offer an unimpeded view of the inner region of the ejecta, where most nucleosynthesis takes place. Optical spectra cover most, but not all of the emitting elements, and therefore offer only a partial view of the products of the explosion. Simultaneous optical-infrared spectra, on the other hand, contain emission lines of all important elements, from C and O through to the Intermediate Mass Elements (IME) Mg, Si, S, Ca, and to Fe and Ni. In particular, Si and S are best seen in the IR. The availability of IR data makes it possible to explore in greater detail the results of the explosion. SN\\,2007gr is the first Type Ic SN for which such data are available. Modelling the spectra with a NLTE code reveals that the inner ejecta contain $\\sim 1 \\Msun$ of material within a velocity of $\\approx 4500$\\,\\kms. %The spectrum is powered by \\Nifs, in an amount ($0.076 \\Msun$) consistent with that %derived from the early-time data. The same mass of \\Nifs\\ derived from the light curve pea...

  8. Infrared Dynamics of a Large N QCD Model, the Massless String Sector and Mesonic Spectra

    CERN Document Server

    Dasgupta, Keshav; Mia, Mohammed; Richard, Michael; Trottier, Olivier

    2014-01-01

    A consistency check for any UV complete model for large N QCD should be, among other things, the existence of a well-defined vector and scalar mesonic spectra. In this paper, we use our UV complete model in type IIB string theory to study the IR dynamics and use this to predict the mesonic spectra in the dual type IIA side. The advantage of this approach is two-fold: not only will this justify the consistency of the supergravity approach, but it will also give us a way to compare the IR spectra and the model with the ones proposed earlier by Sakai and Sugimoto. Interestingly, the spectra coming from the massless stringy sector are independent of the UV physics, although the massive string sector may pose certain subtleties regarding the UV contributions as well as the mappings to actual QCD. Additionally, we find that a component of the string landscape enters the picture: there are points in the landscape where the spectra can be considerably improved over the existing results in the literature. These points...

  9. Inverse analysis of near-infrared transmission spectra for triarylamine dye

    Science.gov (United States)

    Aiken, Daniel C.; Ramsey, Scott A.; Mayo, Troy B.; Lambrakos, Samuel G.; Peak, Joseph Edward

    2015-11-01

    Inverse analysis of transmission spectra for triarylamine dye in acetone is presented. This analysis employed a parametric model of transmission through a sample of finite thickness, where the permittivity function was represented parametrically by a linear combination of Lorentzian functions. The results of this analysis provided estimates of the permittivity function for triarylamine dye, which can be adopted as input data to other types of models, such as those for prediction of transmission and reflectivity spectra for composites containing mixtures of dyes and other materials. In addition, this analysis demonstrated that the absorption coefficients for a dye, which were obtained by inverse analysis of transmission spectra for that dye in solution, can be validated as reasonable estimates of the absorption coefficients for that dye in fabric.

  10. The effects of atmospheric pressure on infrared reflectance spectra of Martian analogs

    Science.gov (United States)

    Bishop, Janice L.; Pieters, Carle M.; Pratt, Stephen F.; Patterson, William

    1993-01-01

    The use of terrestrial samples as analogs of Mars soils are complicated by the Martian atmosphere. Spectral features due to the Martian atmosphere can be removed from telescopic spectra of Mars and ISM spectra of Mars, but this does not account for any spectral differences resulting from atmospheric pressure or any interactions between the atmosphere and the surface. We are examining the effects of atmospheric pressure on reflectance spectra of powdered samples in the laboratory. Contrary to a previous experiment with granite, no significant changes in albedo or the Christiansen feature were observed from 1 bar pressure down to a pressure of 8 micrometers Hg. However, reducing the atmospheric pressure does have a pronounced affect on the hydration features, even for samples retained in a dry environment for years.

  11. Using visible-near infrared spectra to describe the distribution of Danish topsoils

    DEFF Research Database (Denmark)

    Knadel, Maria; Rossel, Raphael A. Viscarra; Deng, Fan

    modeling to predict soil properties. However, information derived from spectra can also be used to describe the soil and how it varies across landscapes. The reason is that spectra contain information on the fundamental composition of soil: its organic matter, and iron oxide, clay and carbonate minerals...... the PCA were clustered using k-means to help with interpretation. Soil properties of the clusters were described using the mean spectrum of each class. We mapped the scores of the first three principal components using ordinary kriging. These maps and a cluster map derived with k-means clustering were...

  12. Visible–Near Infrared Spectra as a Proxy for Topsoil Texture and Glacial Boundaries

    DEFF Research Database (Denmark)

    Knadel, Maria; A. Viscarra Rossel, Raphael; Deng, Fan

    2013-01-01

    modeling to predict soil properties. However, information derived from spectra can also be used to describe the soil and how it varies across landscapes. The reason is that spectra contain information on the fundamental composition of soil: its organic matter, and iron oxide, clay and carbonate minerals...... the PCA were clustered using k-means to help with interpretation. Soil properties of the clusters were described using the mean spectrum of each class. We mapped the scores of the first three principal components using ordinary kriging. These maps and a cluster map derived with k-means clustering were...

  13. Comparison of optical and electron spectra in an infra-red free electron laser

    Energy Technology Data Exchange (ETDEWEB)

    MacLeod, A.M.; Gillespie, W.A.; Martin, P.F. [Univ. of Abertay, Dundee (United Kingdom)] [and others

    1995-12-31

    Time-resolved electron and optical spectra recently acquired at the FELIX facility are presented, showing the evolution of the respective macropulses. A comparison is made between the optical power output during the macropulse and the measured power extracted from the electron beam using a simple model of the cavity losses. Data are available for a wide range of operating conditions: the wavelength range is from 9 {mu}m to 28 {mu}m and detuning are between 1/4{lambda} and 2{lambda}. The effect of rapid electron beam energy changes on the optical and electron spectra will also be discussed.

  14. Isotopic labelling studies on far-infrared spectra of nickel-histamine complexes

    Science.gov (United States)

    Drożdżewski, Piotr; Kordon, Ewa

    2000-11-01

    Nickel-histamine (hm) complexes type [Ni(hm)Cl 2] and [Ni(hm) 3] X2 (Where X=Cl, Br, I, ClO 4) were investigated in the far-infrared region. Metal isotope labelling and deuteration effects were employed for observed band assignments. Metal-ligand vibrations were discussed and correlated with the structures of the complexes.

  15. Energy levels and far-infrared spectra of oval-shaped nanorings

    Energy Technology Data Exchange (ETDEWEB)

    Gutiérrez, W.; García, L. F.; Mikhailov, I. D. [Escuela de Física, Universidad Industrial de Santander, A. A. 678, Bucaramanga (Colombia)

    2014-05-15

    The evolution of the Aharonov-Bohm oscillation of low-lying states and far infrared spectrum associated to variation of the path curvature for electron motion along nanorings with centerlines in a form of a set of Cassini ovals, whose shape is changed continuously from a single elongated loop to two separated loops is theoretically investigated.

  16. Investigating the fermentation of cocoa by correlating denaturing gradient gel electrophoresis profiles and near infrared spectra

    DEFF Research Database (Denmark)

    Nielsen, Dennis Sandris; Snitkjær, Pia; van der Berg, Franciscus Winfried J

    2008-01-01

    of the beans and the chemical processes inside the beans have been carried out previously. Recently it has been shown that Denaturing Gradient Gel Electrophoresis (DGGE) offers an efficient tool for monitoring the microbiological changes taking place during the fermentation of cocoa. Near Infrared (NIR...

  17. Study on Membrane Microstructures and Characteristics of Infrared Spectra and Nitrogen Release of Solid-Liquid Reaction Coated Urea

    Institute of Scientific and Technical Information of China (English)

    MAO Xiao-yun; FENG Xin; WANG De-han; SUN Ke-jun; LIAO Zong-wen

    2004-01-01

    The membrane microstructures and the mechanism of two coated ureas formed through solidliquid reaction were observed by scanning electron microscope and infrared spectra, the relation of the structural characteristics with the nitrogen release feature was also discussed by combining with nitrogen dissolution in water. The results showed that the membranes were made of solid particles tightly connected to each other and were piled up layer by layer through liquid glue. Porosity and aperture of membrane were determined by compactness of piled layers and the particles in a single layer and also related to the characteristics of coating materials. Research of the infrared spectra of membrane, made of a solid powder and a liquid glue, proved that O-H on the solid surface was bonded with the double bond of the liquid glue, thus forming membrane and keeping it stable. It was found that the two coated ureas showed obvious differences in nitrogen releasing due to their membrane structures, the porosity and aperture of membrane were the critical factors for nitrogen releasing.

  18. Infrared Spectra of Hydrated Magnesium Salts and their Role in the Search for Possible Life Conditions on Jupiter Moons

    Science.gov (United States)

    Chaban, Galina; Huo, Winifred M.; Lee, Timothy J.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    Recent observations from the Galileo satellite indicate that three of the Jupiter moons, Europa, Ganymede, and Callisto, may have subsurface oceans. Possible existence of such ocean and the nature of its composition are of great interest to astrobiologists. Data from Galileo's NIMS spectrometer indicate the possibility of hydrated salts on Europa's surface. To aid in the design of future missions, we investigated infrared spectra of MgSO4-nH20, n=1-3 using ab initio calculations. Geometry, energetics, dipole moments, vibrational frequencies and infrared intensities of pure and hydrated MgSO4 salts were determined. Significant differences are found between vibrational spectra of water molecules in complexes with MgSO4 and pure water. Some of the O-H stretching frequencies in the complexes are shifted to the red by up to 1,500 - 2,000 per cm. In addition, the SO2 stretching vibrations are found at lower frequency regions than the water vibrations. The calculated bands of water and SO2 fragments can serve as markers for the existence of the salt-water complexes on the surface of Jupiter's moon.

  19. Modeling the Conformation-Specific Infrared Spectra of N-Alkylbenzenes

    Science.gov (United States)

    Tabor, Daniel P.; Sibert, Edwin; Hewett, Daniel M.; Korn, Joseph A.; Zwier, Timothy S.

    2016-06-01

    Conformation-specific UV-IR double resonance spectra are presented for n-alkylbenzenes. With the aid of a local mode Hamiltonian that includes the effects of stretch-bend Fermi coupling, the spectra of ethyl, n-propyl, and n-butylbenzene are assigned to individual conformers. These molecules allow for further development of the work on a first principles method for calculating alkyl stretch spectra. Due to the consistency of the anharmonic couplings from conformer to conformer, construction of the model Hamiltonian for a given conformer only requires a harmonic frequency calculation at the conformer's minimum geometry as an input. The model Hamiltonian can be parameterized with either density functional theory or MP2 electronic structure calculations. The relative strengths and weaknesses of these methods are evaluated, including their predictions of the relative energetics of the conformers. Finally, the IR spectra for conformers that have the alkyl chain bend back and interact with the π cloud of the benzene ring are modeled.

  20. Modelling the In Situ Infrared Reflection-Absorption Spectra of the Diffuse Layer

    Science.gov (United States)

    1989-05-01

    Absorption Spectra of the Diffuse Layer by P.W. Faguy, S. McCullough and W.R. Fawcett Prepared for Presentation at The Electrochemical Society Meeting Los...Research 800 N. Quincy Arlington, VA 22217-5000 ,a. IL bgm. Nme Prepared for Presentation at: The- Electrochemical Society Meeting, Los Angeles, CA, May

  1. Alcohols' Classification by Infrared Spectra Segment Based on Support Vector Machines

    Institute of Scientific and Technical Information of China (English)

    Wei XIE; Fu Sheng NIE; Meng Long LI; Guang Ming LI; Min Chun LU

    2006-01-01

    This paper studies various classifiers to identify primary, secondary or tertiary alcohols by using segmental spectra and their combinations to support vector machines (SVMs). The results showed that the O-H in-plane bending absorption contributed most to identification their substitute. This conclusion disagrees with related known research results.

  2. Raman spectra of normal and cancerous mouse mammary gland tissue using near infrared excitation energy

    Science.gov (United States)

    Naik, Vaman; Serhatkulu, G. K.; Dai, H.; Shukla, N.; Weber, R.; Thakur, J. S.; Freeman, D. C.; Pandya, A. K.; Auner, G. W.; Naik, R.; Miller, R. F.; Cao, A.; Klein, M. D.; Rabah, R.

    2006-03-01

    Raman spectra of normal mammary gland tissues, malignant mammary gland tumors, and lymph nodes have been recorded using fresh tissue from mice. Tumors were induced in mice by subcutaneously injecting 4T1 BALB/c mammary tumor (a highly malignant) cell line. The Raman spectra were collected using the same tissues that were examined by histopathology for determining the cancerous/normal state of the tissue. Differences in various peak intensities, peak shifts and peak ratios were analyzed to determine the Raman spectral features that differentiate mammary gland tumors from non-tumorous tissue. Tissues that were confirmed by pathology as cancerous (tumors) show several distinctive features in the Raman spectra compared to the spectra of the normal tissues. For example, the cancerous tissues show Raman peaks at 621, 642, 1004, 1032, 1175 and 1208 cm-1 that are assignable to amino acids containing aromatic side-chains such as phenylalanine, tryptophan and tyrosine. Further, the cancerous tissues show a greatly reduced level of phospholipids compared to the normal tissues. The Raman spectral regions that are sensitive to pathologic alteration in the tissue will be discussed.

  3. Near-infrared spectra and intrinsic luminosities of candidate type II quasars at 2 < z < 3.4

    Energy Technology Data Exchange (ETDEWEB)

    Greene, Jenny E.; Strauss, Michael A.; Pattarakijwanich, Petchara [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544 (United States); Alexandroff, Rachael; Zakamska, Nadia L.; Liu, Guilin [Center for Astrophysical Sciences, Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Lang, Dustin [McWilliams Center for Cosmology, Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Hamann, Frederick [Department of Astronomy, University of Florida, Gainesville, FL 32611-2055 (United States); Ross, Nicholas P. [Department of Physics, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Myers, Adam D. [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Brandt, W. Niel; Schneider, Donald P. [Department of Astronomy and Astrophysics, The Pennsylvania State University, 525 Davey Lab, University Park, PA 16802 (United States); York, Donald [University of Chicago Astronomy and Astrophysics Department and Enrico Fermi Institute, 5640 South Ellis Avenue, Chicago, IL 60637 (United States)

    2014-06-10

    We present JHK near-infrared (NIR) spectroscopy of 25 candidate Type II quasars selected from the Sloan Digital Sky Survey (SDSS), using Triplespec on the Apache Point Observatory 3.5 m telescope, the Folded-port InfraRed Echellette at the Magellan/Baade 6.5 m telescope, and the Gemini Near-Infrared Spectrograph on Gemini. At redshifts of 2 < z < 3.4, our NIR spectra probe the rest-frame optical region of these targets, which were initially selected to have strong lines of C IV and Ly α, with FWHM < 2000 km s{sup –1} from the SDSS pipeline. We use the [O III] λ5007 line shape as a model for the narrow-line region emission and find that Hα consistently requires a broad component with FWHMs ranging from 1000 to 7500 km s{sup –1}. Interestingly, the C IV lines also require broad bases, but with considerably narrower widths of 1000-4500 km s{sup –1}. Estimating the extinction using the Balmer decrement and also the relationship in lower-z quasars between rest equivalent width and luminosity in the [O III] line, we find typical A{sub V} values of 0-2 mag, which naturally explains the attenuated C IV lines relative to Hα. We propose that our targets are moderately obscured quasars. We also describe one unusual object with three distinct velocity peaks in its [O III] spectrum.

  4. Type IIb Supernova SN 2011dh: Spectra and Photometry from the Ultraviolet to the Near-Infrared

    CERN Document Server

    Marion, G H "Howie''; Kirshner, Robert P; Foley, Ryan J; Berlind, Perry; Bieryla, Allyson; Bloom, Joshua S; Calkins, Michael L; Challis, Peter; Chevalier, Roger A; Chornock, Ryan; Culliton, Chris; Curtis, Jason L; Esquerdo, Gilbert A; Everett, Mark E; Falco, Emilio E; France, Kevin; Fransson, Claes; Friedman, Andrew S; Garnavich, Peter; Leibundgut, Bruno; Meyer, Samuel; Smith, Nathan; Soderberg, Alicia M; Sollerman, Jesper; Starr, Dan L; Szklenar, Tamas; Takats, Katalin; Wheeler, J Craig

    2013-01-01

    We report spectroscopic and photometric observations of the Type IIb SN 2011dh obtained between 4 and 34 days after the estimated date of explosion (May 31.5 UT). These data cover a wide wavelength range from 2000 Angstroms in the ultraviolet (UV) to 2.4 microns in the near-infrared (NIR). NIR spectra reveal helium in the atmosphere 3 days before the B-band maximum and confirm the classification of SN 2011dh as a Type IIb. Optical spectra provide line profiles and velocity measurements of H I, He I, Ca II and Fe II. UV spectra obtained with the Space Telescope Imaging Spectrograph show that the UV flux for SN 2011dh is low compared to other SN IIb. H I features are strong early and weaken during the period of our observations. He I features are first detected eleven days after the explosion and become progressively stronger. For all phases at which He is detected, the hydrogen line-forming region is separated from the helium layer by about 4000 km/s. This velocity gap is consistent with a H-rich shell surroun...

  5. [The Study on Infrared Spectra of 7-Hydroxycoumarin by Density Functional Theory].

    Science.gov (United States)

    Jia, Fei-yun; Su, Yu; Ran, Ming; Zhu, Jiang; Zhang, Bo

    2016-01-01

    Infrared spectroscopy is an important source of information for the identification of the compounds structure and it is great significant for biological activity research of natural and organic drug molecules. With the theoretical calculation method is more reasonable and calculation accuracy continues to improve, Theoretical calculate advantage is more obvious in the infrared spectrum simulation and vibration modes attributable identified. And it has important reference value for experimental study of infrared spectral analysis. Using density functional theory, geometry optimizations and frequencies calculation of 7-Hydroxycoumarin were performed at the level of B3LYP/6-311G(d, p), the stable structure and all vibration modes of 7-Hydroxycoumarin were attained. The results show that the infrared absorption peak of 7-hydroxycoumarin is mainly distributed in the several regions in wave number of 3 700-3 500, 3 150-3 000, 1 750-1 400, 1 400-1 000, 1 000-50 cm(-1). In addition to the vibration in a wave number range of 3 700-3 500, 3 150-3 000 cm(-1) is relatively independent, and were attributed to OH stretching vibration and benzene ring CH stretching vibration, the other several vibration regions are more complex, the different degree of spectral peaks is composed of multiple vibration modes. Finally, based on the theoretical analysis of the vibration mode, the vibration modes of 7-Hydroxycoumarin molecule were assigned, and in order to discuss the reliability of theoretical calculation method, the correlation diagram of the main absorption peak of 7-hydroxyl group was drawn from the theoretical value of X axis and the experimental value of Y axis, the correlation between experimental IR data and calculated IR data of 7-Hydroxycoumarin was analyzed through the linear regression method. Results show that they have good correlation, correlation coefficient values "r" equals 0.998 5, and the theory calculation of 7-Hydroxycoumarin IR by density functional theory at

  6. Determination of glucose concentration from near-infrared spectra using locally weighted partial least square regression.

    Science.gov (United States)

    Malik, Bilal; Benaissa, Mohammed

    2012-01-01

    This paper proposes the use of locally weighted partial least square regression (LW-PLSR) as an alternative multivariate calibration method for the prediction of glucose concentration from NIR spectra. The efficiency of the proposed model is validated in experiments carried out in a non-controlled environment or sample conditions using mixtures composed of glucose, urea and triacetin. The collected data spans the spectral region from 2100 nm to 2400 nm with spectra resolution of 1 nm. The results show that the standard error of prediction (SEP) decreases to 23.85 mg/dL when using LW-PLSR in comparison to the SEP values of 49.40 mg/dL, and 27.56 mg/dL using Principal Component Regression (PCR) and Partial Least Square (PLS) regression respectively.

  7. Concentration of methane in the troposphere deduced from 1951 infrared solar spectra

    Science.gov (United States)

    Rinsland, C. P.; Levine, J. S.; Miles, T.

    1985-01-01

    The 1-2 percent increase in tropospheric methane determined from gas chromatographic measurements since 1977 has important implications for atmospheric photochemistry and climate. To extend the measurement baseline, solar absorption spectra have been analyzed and mean troposphere CH4 mixing ratios for the years 1951 and 1981, and an average rate of CH4 increase of 1.1 + or - 0.2 percent per year is found for this period.

  8. APPLICATION OF INFRARED SPECTROSCOPY TO THE ANALYSIS OF INORGANIC NITRATES. PHASE 1. SPECTRA OF INORGANIC NITRATES IN ACETONE AND THE USE OF SUCH SPECTRA IN ANALYTICAL CHEMISTRY

    Science.gov (United States)

    A study was made of the spectra of soluble inorganic nitrates in acetone solution and the use of such spectra in analytical chemistry . The spectra of...solubilities of anhydrous inorganic nitrates in acetone. The applications of the spectra of inorganic nitrates in acetone to analytical chemistry is

  9. Fourier transform infrared spectroscopy and partial least square regression for the prediction of substrate maturity indexes.

    Science.gov (United States)

    Higashikawa, Fábio Satoshi; Silva, Carlos Alberto; Nunes, Cleiton Antônio; Sánchez-Monedero, Miguel Angel

    2014-02-01

    Traditional methods to evaluate the stability and maturity of organic wastes and composting matrices are laborious, time-consuming and generate laboratory chemical wastes. This study focused on the development of partial least square (PLS) regression models for the prediction of the stability and maturity of compost-based substrates based on Fourier transform infrared (FTIR) spectroscopy. The following parameters, selected as conventional maturity indexes, were modeled and used as dataset: dissolved organic carbon (DOC), C/N and NH4(+)/NO3(-) ratios, cation exchange capacity (CEC), degree of polymerization (DP), percentage of humic acid (PHA), humification index (HI) and humification ratio (HR). Models were obtained by using data from a wide range of compost based growing media of diverse origin and composition, including 4 commercially available substrates and 11 substrates prepared in our facilities with varying proportions of different organic wastes. The PLS models presented correlation coefficient of calibration (R(2)cal) close to 0.90 and correlation coefficient (R(2)) of cross validation (R(2)cv) presented acceptable values (>0.6), ranging from 0.67 (HR) to 0.92 (C/N). The good performance of the method was also confirmed by the low correlation obtained from the Y-randomization test. R(2) for test samples (R(2)pred) ranged from 0.66 (C/N) to 0.97 (HI) confirming the good correlation between measured and PLS predicted maturity indexes. FTIR spectroscopy combined with PLS regression represents, after modeling process, a fast and alternative method to assess substrate maturity and stability with reduction of time, lower generation of laboratory chemical wastes residues and lower cost per sample than conventional chemical methods. All models adjusted for maturity indexes are predictive, robust and did not present chance correlation.

  10. Advantages and Drawbacks of Quantum Mechanical Static and Dynamic Approaches to Modelling Infrared Spectra

    Institute of Scientific and Technical Information of China (English)

    Claude Pouchan; Philippe Carbonniere

    2009-01-01

    We present quantum mechanical vibrational computations beyond the harmonic approximation from effective second order perturbative and variation perturbation treatments defined as static approaches, as well as vibrational analysis from density functional theory molecular dynamics trajectories at 300 and 600 K. The four schemes are compared in terms of prediction of fundamental transitions, and simulation of the corresponding medium infrared spectrum at the same level of theory using the B3LYP/6-31+G(d,p) description of the electronic structure. We summarize conclusions about advantages and drawbacks of these two approaches and report the main results obtained for semi-rigid and flexible molecules.

  11. Infrared and vibrational CD spectra of partially solvated alpha-helices: DFT-based simulations with explicit solvent.

    Science.gov (United States)

    Turner, David R; Kubelka, Jan

    2007-02-22

    Theoretical simulations are used to investigate the effects of aqueous solvent on the vibrational spectra of model alpha-helices, which are only partly exposed to solvent to mimic alpha-helices in proteins. Infrared absorption (IR) and vibrational circular dichroism (VCD) amide I' spectra for 15-amide alanine alpha-helices are simulated using density functional theory (DFT) calculations combined with the property transfer method. The solvent is modeled by explicit water molecules hydrogen bonded to the solvated amide groups. Simulated spectra for two partially solvated model alpha-helices, one corresponding to a more exposed and the other to a more buried structure, are compared to the fully solvated and unsolvated (gas phase) simulations. The dependence of the amide I spectra on the orientation of the partially solvated helix with respect to the solvent and effects of solvation on the amide I' of 13C isotopically substituted alpha-helices are also investigated. The partial exposure to solvent causes significant broadening of the amide I' bands due to differences in the vibrational frequencies of the explicitly solvated and unsolvated amide groups. The different degree of partial solvation is reflected primarily in the frequency shifts of the unsolvated (buried) amide group vibrations. Depending on which side of the alpha-helix is exposed to solvent, the simulated IR band-shapes exhibit significant changes, from broad and relatively featureless to distinctly split into two maxima. The simulated amide I' VCD band-shapes for the partially solvated alpha-helices parallel the broadening of the IR and exhibit more sign variation, but generally preserve the sign pattern characteristic of the alpha-helical structures and are much less dependent on the alpha-helix orientation with respect to the solvent. The simulated amide I' IR spectra for the model peptides with explicitly hydrogen-bonded water are consistent with the experimental data for small alpha-helical proteins

  12. Prediction of specialty coffee cup quality based on near infrared spectra of green coffee beans.

    Science.gov (United States)

    Tolessa, Kassaye; Rademaker, Michael; De Baets, Bernard; Boeckx, Pascal

    2016-04-01

    The growing global demand for specialty coffee increases the need for improved coffee quality assessment methods. Green bean coffee quality analysis is usually carried out by physical (e.g. black beans, immature beans) and cup quality (e.g. acidity, flavour) evaluation. However, these evaluation methods are subjective, costly, time consuming, require sample preparation and may end up in poor grading systems. This calls for the development of a rapid, low-cost, reliable and reproducible analytical method to evaluate coffee quality attributes and eventually chemical compounds of interest (e.g. chlorogenic acid) in coffee beans. The aim of this study was to develop a model able to predict coffee cup quality based on NIR spectra of green coffee beans. NIR spectra of 86 samples of green Arabica beans of varying quality were analysed. Partial least squares (PLS) regression method was used to develop a model correlating spectral data to cupping score data (cup quality). The selected PLS model had a good predictive power for total specialty cup quality and its individual quality attributes (overall cup preference, acidity, body and aftertaste) showing a high correlation coefficient with r-values of 90, 90,78, 72 and 72, respectively, between measured and predicted cupping scores for 20 out of 86 samples. The corresponding root mean square error of prediction (RMSEP) was 1.04, 0.22, 0.27, 0.24 and 0.27 for total specialty cup quality, overall cup preference, acidity, body and aftertaste, respectively. The results obtained suggest that NIR spectra of green coffee beans are a promising tool for fast and accurate prediction of coffee quality and for classifying green coffee beans into different specialty grades. However, the model should be further tested for coffee samples from different regions in Ethiopia and test if one generic or region-specific model should be developed.

  13. Kramers-Kronig analysis of molecular evanescent-wave absorption spectra obtained by multimode step-index optical fibers.

    Science.gov (United States)

    Potyrailo, R A; Ruddy, V P; Hieftje, G M

    1996-07-20

    Spectral distortions that arise in evanescent-wave absorption spectra obtained with multimode step-index optical fibers are analyzed both theoretically and experimentally. Theoretical analysis is performed by the application of Kramers-Kronig relations to the real and the imaginary parts of the complex refractive index of an absorbing external medium. It is demonstrated that even when the extinction coefficient of the external medium is small, anomalous dispersion of that medium in the vicinity of an absorption band must be considered. Deviations from Beer's law, band distortions, and shifts in peak position are quantified theoretically as a function of the refractive index and the extinction coefficient of the external medium; the effect of bandwidth for both Lorentzian and Gaussian bands is also evaluated. Numerical simulations are performed for two types of sensing sections in commonly used plastic-clad silica optical fibers. These sensors include an unclad fiber in contact with a lower-index absorbing liquid and a fiber with the original cladding modified with an absorbing species. The numerical results compare favorably with those found experimentally with these types of sensing sections.

  14. Infrared spectra of oxygen-rich yttrium and lanthanum dioxygen/ozonide complexes in solid argon.

    Science.gov (United States)

    Gong, Yu; Ding, Chuanfan; Zhou, Mingfei

    2009-07-30

    The reactions of yttrium and lanthanum atoms with O(2) have been reinvestigated using matrix isolation infrared spectroscopy and theoretical calculations. The ground-state yttrium and lanthanum atoms react with O(2) to produce the inserted yttrium and lanthanum dioxide molecules as the initial products. The yttrium dioxide molecule interacts spontaneously with additional O(2) molecules to form the oxygen-rich OY(eta(2)-O(3)) complex and possibly the (eta(2)-O(2))Y(eta(2)-O(3))(2) complexes upon sample annealing, which can be regarded as the side-on bonded yttrium monoxide ozonide complex and the superoxo yttrium bisozonide complex, respectively. Visible irradiation induces the isomerization of the OY(eta(2)-O(3)) complex to the superoxo yttrium peroxide Y(eta(2)-O(2))(2) isomer, in which both the superoxo and peroxo ligands are side-on bonded to the yttrium center. The lanthanum dioxide molecule reacts with additional O(2) molecules to form the lanthanum dioxide-dioxygen complex with planar C(2v) symmetry, which rearranges to the lanthanum monoxide ozonide complex, OLa(eta(2)-O(3)), under near-infrared excitation.

  15. Classification of dry-cured hams according to the maturation time using near infrared spectra and artificial neural networks.

    Science.gov (United States)

    Prevolnik, M; Andronikov, D; Žlender, B; Font-i-Furnols, M; Novič, M; Škorjanc, D; Čandek-Potokar, M

    2014-01-01

    An attempt to classify dry-cured hams according to the maturation time on the basis of near infrared (NIR) spectra was studied. The study comprised 128 samples of biceps femoris (BF) muscle from dry-cured hams matured for 10 (n=32), 12 (n=32), 14 (n=32) or 16 months (n=32). Samples were minced and scanned in the wavelength range from 400 to 2500 nm using spectrometer NIR System model 6500 (Silver Spring, MD, USA). Spectral data were used for i) splitting of samples into the training and test set using 2D Kohonen artificial neural networks (ANN) and for ii) construction of classification models using counter-propagation ANN (CP-ANN). Different models were tested, and the one selected was based on the lowest percentage of misclassified test samples (external validation). Overall correctness of the classification was 79.7%, which demonstrates practical relevance of using NIR spectroscopy and ANN for dry-cured ham processing control.

  16. Synthesis, infrared and fluorescence spectra of lanthanide complexes with a new amide-based 1,3,4-oxadiazole derivative

    Science.gov (United States)

    Tang, Xiao-Liang; Dou, Wei; Chen, Su-Wen; Dang, Fang-Fang; Liu, Wei-Sheng

    2007-10-01

    A new amide-based 1,3,4-oxadiazole derivative ligand 2,5-bis[2-( N, N-diethyl-1'-oxopropylamide)phenyl]-1,3,4-oxadiazole (L) and its complexes, Ln(NO 3) 3L (Ln = La, Eu, Gd, Tb, Er), were synthesized. The complexes were characterized by elemental analysis, infrared spectra and conductivity. The lanthanide ions were coordinated by O atoms from C dbnd O. The fluorescence properties of Eu(NO 3) 3L and Tb(NO 3) 3L in the solid state and in different solvents were investigated. Under the excitation of UV light, these complexes exhibit characteristic fluorescence of europium and terbium ions. The solvent factors influencing the fluorescent intensity were discussed.

  17. Near-infrared spectra combined with partial least squares for pH determination of toothpaste of different brands

    Institute of Scientific and Technical Information of China (English)

    Yong Nian Ni; Wei Lin

    2011-01-01

    Near-infrared spectroscopy (NIR), which is generally used for online monitoring of the food analysis and production process, was applied to determine the internal quality of toothpaste samples. It is acknowledged that the spectra can be significantly influenced by non-linearities introduced by light scatter, therefore, four data preprocessing methods, including off-set correction, 1st-derivative, standard normal variate (SNV) and multiplicative scatter correction (MSC), were employed before the date analysis. The multivariate calibration model of partial least squares (PLS) was established and then was used to predict the pH values of the toothpaste samples of different brand. The results showed that the spectral date processed by MSC was the best one for predicting the pH value of the toothpaste samples.

  18. Infrared Space Observatory Spectra of R Coronae Borealis Stars; 1, Emission Features in the Interval 3 - 25 microns

    CERN Document Server

    Lambert, D L; Pandey, G; Ivans, I I; Lambert, David L.; Pandey, Gajendra; Ivans, Inese I.

    2001-01-01

    Infrared Space Observatory 3 - 25 $\\mu$m spectra of the R Coronae Borealis stars V854 Cen, R CrB, and RY Sgr are presented and discussed. Sharp emission features coincident in wavelengths with the well known Unidentified Emission Features are present in the spectrum of V854 Cen but not of R CrB or RY Sgr. Since V854 Cen is not particularly H-poor and has a 1000 times more H than the other stars, the emission features are probably from a carrier containing hydrogen. There is a correspondence between the features and emission from laboratory samples of hydrogenated amorphous carbon. A search for C$_{60}$ in emission or absorption proved negative. Amorphous carbon particles account for the broad emission features seen between 6 - 14 $\\mu$m in the spectrum of each star.

  19. Structural diversity of copper-CO2 complexes: infrared spectra and structures of [Cu(CO2)n]- clusters.

    Science.gov (United States)

    Knurr, Benjamin J; Weber, J Mathias

    2014-11-06

    We  present infrared spectra of  [Cu(CO2)n](-) (n = 2-9) clusters in the wavenumber range 1600-2400 cm(-1). The CO stretching modes in this region encode the structural nature of the cluster core and are interpreted with the aid of density functional theory. We find a variety of core species in [Cu(CO2)n](-) clusters, but the dominant core structure is a [Cu(CO2)2](-) core where the two CO2 ligands are bound to the Cu atom in a bidentate fashion. We compare the results of [Cu(CO2)n](-) clusters to those of other [M(CO2)n](-) clusters (M = Au, Ag, Co, Ni) to establish trends of how the metal-CO2 interaction depends on the metal partner.

  20. Methane and Ammonia in the near-infrared spectra of late T dwarfs

    CERN Document Server

    Canty, J I; Yurchenko, Sergei N; Tennyson, Jonathan; Leggett, S K; Tinney, C G; Jones, H R A; Burningham, Ben; Pinfield, D J; Smart, R L

    2015-01-01

    Analysis of T dwarfs using model atmospheres has been hampered by the absence of reliable line lists for methane and ammonia. Newly computed high temperature line lists for both of these important molecules are now available, so it is timely to investigate the appearance of the various absorption features in T dwarfs in order to better understand their atmospheres and validate the new line lists. We present high quality R~5000 Gemini/NIFS 1.0-2.4 microns spectra of the T8 standard 2MASS 0415-0935 and the T9 standard UGPS 0722-0540. We use these spectra to identify numerous methane and ammonia features not previously seen and we discuss the implications for our understanding of T dwarf atmospheres. Among our results, we find that ammonia is the dominant opacity source between ~1.233-1.266 microns in UGPS 0722-0540, and we tentatively identify several absorption features in this wavelength range in the T9's spectrum which may be due entirely to ammonia opacity. Our results also suggest that water rather than me...

  1. Iron alteration minerals in the visible and near-infrared spectra of low-albedo asteroids

    Science.gov (United States)

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

    1994-01-01

    Absorption features centered near 0.60-0.65 and 0.80-0.90 micrometers have been identified in the spectra of five low-albedo main-belt and outer-belt asteroids. These absorption features are attributed respectively to the (6)A(sub 1) goes to (4)T(sub 2)(G) and (6)A(sub 1) goes to (4)T(sub 1)(G) charge transfer transitions in minerals such as goethite, hematite, and jarosite that are products of the aqueous alteration of anhydrous silicates. A shoulder near 0.63 micrometers has also been identified in the absorption feature centered near 0.7 micrometers attributed to oxidized iron in phyllosilicates found predominantly in C- and G-class asteroids reflectance spectra. The coexistence of iron oxides with phyllosilicates in asteroids believed to have undergone aqueous alteration would be expected based upon analogy with terrestrial aqueous alteration and the observed mineralogy of carbonaceous chondrites. The number of low-albedo asteroids having only iron alteration absorption features compared to the number of low-albedo asteroids having spectral characteristics indicative of phyllosilicates is small. Either the conditions under which these asteroids formed are rare, or the iron alteration minerals could be formed in the interiors of objects where phyllosilicates dominate the surface mineralogy.

  2. Infrared

    Science.gov (United States)

    Vollmer, M.

    2013-11-01

    'Infrared' is a very wide field in physics and the natural sciences which has evolved enormously in recent decades. It all started in 1800 with Friedrich Wilhelm Herschel's discovery of infrared (IR) radiation within the spectrum of the Sun. Thereafter a few important milestones towards widespread use of IR were the quantitative description of the laws of blackbody radiation by Max Planck in 1900; the application of quantum mechanics to understand the rotational-vibrational spectra of molecules starting in the first half of the 20th century; and the revolution in source and detector technologies due to micro-technological breakthroughs towards the end of the 20th century. This has led to much high-quality and sophisticated equipment in terms of detectors, sources and instruments in the IR spectral range, with a multitude of different applications in science and technology. This special issue tries to focus on a few aspects of the astonishing variety of different disciplines, techniques and applications concerning the general topic of infrared radiation. Part of the content is based upon an interdisciplinary international conference on the topic held in 2012 in Bad Honnef, Germany. It is hoped that the information provided here may be useful for teaching the general topic of electromagnetic radiation in the IR spectral range in advanced university courses for postgraduate students. In the most general terms, the infrared spectral range is defined to extend from wavelengths of 780 nm (upper range of the VIS spectral range) up to wavelengths of 1 mm (lower end of the microwave range). Various definitions of near, middle and far infrared or thermal infrared, and lately terahertz frequencies, are used, which all fall in this range. These special definitions often depend on the scientific field of research. Unfortunately, many of these fields seem to have developed independently from neighbouring disciplines, although they deal with very similar topics in respect of the

  3. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

    DEFF Research Database (Denmark)

    Nekoei, A.-R.; Vakili, M.; Hakimi-Tabar, M.

    2014-01-01

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational...... assignment for Cu(dbm)2 in the literatures. Density functional theory (DFT) at the B3LYP level and also MP2 calculations using different basis sets, besides Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, have been employed to investigate the effect of methyl substitution with the phenyl...... group on the stabilities of bis(acetylacetonate) copper (II), Cu(acac)2, and Cu(dbm)2 complexes and the electron delocalization in their chelated rings. Measured solid phase infrared and Raman bands for Cu(dbm)2 complex have been interpreted in terms of the calculated vibrational modes and detailed...

  4. Rotationally resolved infrared spectra of the explosive bouquet compounds associated with C-4 explosives

    Science.gov (United States)

    Clasp, Trocia N.; Johnson, Tiffani; Sullivan, Michael N.; Reeve, Scott W.

    2011-05-01

    The explosive material known as Composition C4, or simply C4, is an RDX based military grade explosive. RDX itself possesses a negligible vapor pressure at room temperature suggesting it is not a good target for conventional instruments designed to detect vapor phase chemical compounds. Recent research with canines has indicated that a better approach for detecting explosive vapors such as C4 is to focus on a characteristic mixture of impurities associated with the material. These characteristic mixtures of impurity vapors are referred to by canine researchers as the explosive bouquet and are fairly unique to the specific energetic material. In this paper, we will examine and report rotationally resolved infrared spectral signatures for the known compounds comprising the explosive bouquet for C4 based explosives including isobutylene, 2-ethyl-1-hexanol and cyclohexanone.

  5. A multivariate regression model for detection of fumonisins content in maize from near infrared spectra.

    Science.gov (United States)

    Giacomo, Della Riccia; Stefania, Del Zotto

    2013-12-15

    Fumonisins are mycotoxins produced by Fusarium species that commonly live in maize. Whereas fungi damage plants, fumonisins cause disease both to cattle breedings and human beings. Law limits set fumonisins tolerable daily intake with respect to several maize based feed and food. Chemical techniques assure the most reliable and accurate measurements, but they are expensive and time consuming. A method based on Near Infrared spectroscopy and multivariate statistical regression is described as a simpler, cheaper and faster alternative. We apply Partial Least Squares with full cross validation. Two models are described, having high correlation of calibration (0.995, 0.998) and of validation (0.908, 0.909), respectively. Description of observed phenomenon is accurate and overfitting is avoided. Screening of contaminated maize with respect to European legal limit of 4 mg kg(-1) should be assured.

  6. Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

    Energy Technology Data Exchange (ETDEWEB)

    Barone, Vincenzo [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy); Biczysko, Malgorzata, E-mail: malgorzata.biczysko@sns.it; Bloino, Julien [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy); Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca CNR, Via G. Moruzzi 1, I-56124 Pisa (Italy); Puzzarini, Cristina [Dipartimento di Chimica “Giacomo Ciamician,” Università di Bologna, Via F. Selmi 2, I-40126 Bologna (Italy)

    2014-07-21

    Oxirane derivatives are the most used benchmarks for chiroptical spectroscopies in view of their small size and relative rigidity. The molecular structure, vibrational harmonic and anharmonic frequencies, and infrared intensities of the ground electronic states are analyzed in this paper. Equilibrium structure and harmonic force fields have been evaluated by means of high-level quantum-chemical calculations at the coupled-cluster level including single and double excitations together with a perturbative treatment of triples (CCSD(T)). Extrapolation to the complete basis-set limit as well as core-correlation effects have also been taken into account. Anharmonic contributions have been computed at the CCSD(T)/cc-pVTZ level for trans-2,3-dideuterooxirane. These data can serve as references to evaluate the accuracy of less expensive computational approaches rooted in the density functional theory (DFT). The latter have been used within hybrid CC/DFT approaches, which have been applied to simulate fully anharmonic infrared (IR) spectra. Finally, the best theoretical estimates of the equilibrium structures and vibrational wavenumbers are compared to the most accurate experimental data and show in all cases very good agreement, i.e., within 0.001 Å, 0.1 deg, 10 cm{sup −1}, and 0.5 km mol{sup −1}, for bond lengths, angles, wavenumbers, and IR intensities, respectively.

  7. Non-parametric analysis of infrared spectra for recognition of glass and glass ceramic fragments in recycling plants.

    Science.gov (United States)

    Farcomeni, Alessio; Serranti, Silvia; Bonifazi, Giuseppe

    2008-01-01

    Glass ceramic detection in glass recycling plants represents a still unsolved problem, as glass ceramic material looks like normal glass and is usually detected only by specialized personnel. The presence of glass-like contaminants inside waste glass products, resulting from both industrial and differentiated urban waste collection, increases process production costs and reduces final product quality. In this paper an innovative approach for glass ceramic recognition, based on the non-parametric analysis of infrared spectra, is proposed and investigated. The work was specifically addressed to the spectral classification of glass and glass ceramic fragments collected in an actual recycling plant from three different production lines: flat glass, colored container-glass and white container-glass. The analyses, carried out in the near and mid-infrared (NIR-MIR) spectral field (1280-4480 nm), show that glass ceramic and glass fragments can be recognized by applying a wavelet transform, with a small classification error. Moreover, a method for selecting only a small subset of relevant wavelength ratios is suggested, allowing the conduct of a fast recognition of the two classes of materials. The results show how the proposed approach can be utilized to develop a classification engine to be integrated inside a hardware and software sorting architecture for fast "on-line" ceramic glass recognition and separation.

  8. A development of cloud top height retrieval using thermal infrared spectra observed with GOSAT and comparison with CALIPSO data

    Science.gov (United States)

    Someya, Yu; Imasu, Ryoichi; Saitoh, Naoko; Ota, Yoshifumi; Shiomi, Kei

    2016-05-01

    An algorithm based on CO2 slicing, which has been used for cirrus cloud detection using thermal infrared data, was developed for high-resolution radiance spectra from satellites. The channels were reconstructed based on sensitivity height information of the original spectral channels to reduce the effects of measurement errors. Selection of the reconstructed channel pairs was optimized for several atmospheric profile patterns using simultaneous studies assuming a cloudy sky. That algorithm was applied to data by the Greenhouse gases Observing SATellite (GOSAT). Results were compared with those obtained from the space-borne lidar instrument on-board Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO). Monthly mean cloud amounts from the slicing generally agreed with those from CALIPSO observations despite some differences caused by surface temperature biases, optically very thin cirrus, multilayer structures of clouds, extremely low cloud tops, and specific atmospheric conditions. Comparison of coincident data showed good agreement, except for some cases, and revealed that the improved slicing method is more accurate than the traditional slicing method. Results also imply that improved slicing can detect low-level clouds with cloud top heights as low as approximately 1.5 km.

  9. Structural Analysis Of Ethylene/Acrylic And Methacrylic Acid Copolymers Using Fourier Self-Deconvolution Of Infrared Spectra

    Science.gov (United States)

    Harthcock, Matthew A.

    1985-12-01

    Fourier self-deconvolution (FSD) has been applied to several regions of the infrared spectra of ethylene/acrylic and methacrylic acid copolymers to obtain detailed information on the structure of these copolymers. The computer assisted technique has been applied to the 1050-830 cm-1 region of the infrared spectrum of the copolymers to resolve the vinyl (909 cm-1) and vinylidene (887 cm-1) CH2 wagging vibrations from the in-phase out-of-plane hydrogen deformation vibration of the acid dimer (943 cm-1). The technique was applied to the carbonyl stretching vibration region (1820-1660 cm-1) to study the structure of the acid groups. Two distinct hydrogen bonded (1710 and 1696 cm-1) and free (1758 and 1745 cm-1) acid group structures were observed for the 9% acrylic acid copolymers, while the methacrylic acid copolymer showed predominantly one hydrogen bonded (1696 cm-1) and one free (1758 cm-1) acid group structure. Also, the 6.5% acrylic acid copolymers showed essentially one type of hydrogen bonded (1706 cm-1) carbonyl and two free carbonyl stretching absorptions (1758 and 1745 cm-1).

  10. The infrared spectra and structure of acetylsalicylic acid (aspirin) and its oxyanion: an ab initio force field treatment

    Science.gov (United States)

    Binev, I. G.; Stamboliyska, B. A.; Binev, Y. I.

    1996-05-01

    The structures of acetylsalicylic acid (aspirin) (I) and its oxyanion (II) have been studied by means of infrared spectra and ab initio 3-21 G force field calculations. The 3100-1100 cm -1 region bands of both the aspirin molecule and its oxyanion have been assigned. The theoretical infrared data for the free aspirin anion are in good agreement with the experimental data for aspirin alkali-metal salts in dimethyl sulfoxide- d6. The theoretical geometrical parameters for the isolated aspirin molecule are close to the literature X-ray diffraction data for its dimer in the solid state, except for those of the carboxy group, which participates directly in hydrogen bond formation. The changes in both the spectral and geometrical parameters, caused by the conversion of the aspirin molecule into the anion, are essential, but they are localized mainly within the carboxy group and the adjacent C-Ph bond. This is also true for the changes in the corresponding bond indices and electronic charges.

  11. The effect of grain size and phosphorous-doping of polycrystalline 3C-SiC on infrared reflectance spectra

    Energy Technology Data Exchange (ETDEWEB)

    Rooyen, I.J. van, E-mail: Isabella.vanRooyen@inl.gov [Fuel Performance and Design Department, Idaho National Laboratory, Idaho Falls, ID 83415-6188 (United States); Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa); Engelbrecht, J.A.A. [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa); Henry, A.; Janzen, E. [Department of Physics, Chemistry and Biology, Semiconductor Materials, Linkoeping University, Linkoeping 58183 (Sweden); Neethling, J.H. [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa); Rooyen, P.M. van [Philip M van Rooyen Network Consultants, Midlands Estates (South Africa)

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer IR is investigated as a technique to measure grain size and P-doping of polycrystalline SiC. Black-Right-Pointing-Pointer Infrared plasma minima can be used to determine doping levels in 3C-SiC for doping levels greater than 5 Multiplication-Sign 10{sup 17} cm{sup -3}. Black-Right-Pointing-Pointer A linear relationship is found between FWHM and the inverse of grain size of 3C-SiC irrespective of P-doping level. Black-Right-Pointing-Pointer It is further found that {omega}{sub p} is not influenced by the grain size. Black-Right-Pointing-Pointer P-doping level has no significant effect on the linear relationship between grain size and surface roughness. - Abstract: The effect of P-doping and grain size of polycrystalline 3C-SiC on the infrared reflectance spectra is reported. The relationship between grain size and full width at half maximum (FWHM) suggest that the behavior of the 3C-SiC with the highest phosphorous doping level (of 1.2 Multiplication-Sign 10{sup 19} at. cm{sup -3}) is different from those with lower doping levels (<6.6 Multiplication-Sign 10{sup 18} at. cm{sup -3}). It is also further demonstrated that the plasma resonance frequency ({omega}{sub p}) is not influenced by the grain size.

  12. Infrared Absorption Spectra of Jahn-Teller Systems: Application to the Transition-Metal Trifluorides MnF3 and NiF3.

    Science.gov (United States)

    Mondal, Padmabati; Domcke, Wolfgang

    2014-05-14

    The theory for the calculation of vibronic absorption spectra within a Jahn-Teller (JT) active electronic state from first principles has been developed. The infrared absorption spectra of the (5)E' ground state, the low-lying (5)E″ excited state of MnF3, and the (4)E' state of NiF3 have been computed and analyzed. Dipole moment derivatives have been determined by a linear-plus-quadratic expansion of nuclear dipole moment functions in the JT-active coordinates. Electronic transition dipole moments have been taken into account in the Condon approximation in the diabatic representation. The initial and final vibronic states have been expanded in a product of diabatic electronic states and vibrational basis functions. The effect of spin-orbit coupling on the vibronic infrared spectra of these molecules in their JT-active electronic states has been investigated, by employing the Breit-Pauli spin-orbit operator. The effect of temperature on the vibronic infrared spectra has also been explored. These results represent the first theoretical study of vibronic infrared spectra of JT-active states in transition metal compounds.

  13. Size Effect on the Infrared Spectra of Condensed Media under Conditions of 1D, 2D, and 3D Dielectric Confinement

    KAUST Repository

    Shaganov, Igor I.

    2010-10-07

    The effect of dielectric confinement on the peak position of intramolecular and a lattice vibration in the infrared spectra of various condensed media is investigated. Liquid benzene, carbon disulfide, and chloroform, as well as amorphous SiO2 and microcrystalline MgO particles, were characterized in this study. The absorption spectra of organic liquids and aqueous solutions of a silica submicrometer powder were measured under a variety of dielectric confinement configurations using Fourier transform Infrared spectroscopy. A significant shift of the resonant absorption band of liquid mesoparticles has been observed under dielectric confinement, which is in good agreement with model predictions. A corresponding expression for the dielectric loss spectrum of an absorbing composite medium was obtained using a Maxwell-Garnett generalized equation for the cases of one, two, and three-dimensional dielectric confinement in both ordered and disordered thin layers (disks), rods (wires or needles), and spheres of an absorbing medium. The experimental data on peak positions obtained from the infrared spectra of the organic liquids investigated in this work, as well as from the infrared spectra of amorphous quartz spherical particles and rods, are in good agreement with the calculated data. It is shown using simulations of the absorption spectrum of MgO powder that the approach suggested can be applied under certain conditions to the modeling of the spectra of microcrystalline particles of nonspheroidal shape. © 2010 American Chemical Society.

  14. Laser Raman and infra-red spectra of biomolecule: 5-aminouracil

    Indian Academy of Sciences (India)

    J S Singh

    2008-03-01

    Laser Raman (200-4000 cm-1) and IR (200-4000 cm-1) spectra of 5-aminouracil were recorded in the region 200{4000 cm-1. Assuming a planar geometry and C point group symmetry, it has been possible to assign all the 36 (25′ + 11″) normal modes of vibration for the first time. The two NH bonds of the NH2 group appear to be equivalent as the NH2 stretching frequencies satisfy the empirical relation proposed for the two equivalent NH bonds of the NH2 group. The two NH2 stretching frequencies are distinctly separated from the CH/NH ring stretching frequencies. A strong and sharp IR band at 3360 cm-1 could be identified as the anti-symmetric NH2 mode whereas the band at 3290 cm-1 with smaller density could be identified as the symmetric NH2 stretching mode. All other bands have also been assigned different fundamentals/overtones/combinations.

  15. Isotopic abundances of stratospheric ozone from balloon-borne high-resolution infrared solar spectra

    Science.gov (United States)

    Goldman, A.; Murcray, F. J.; Murcray, D. G.; Kosters, J. J.; Rinsland, C. P.

    1989-01-01

    IR solar absorption spectra at 0.002-0.0003/cm resolution in the 10-micron region obtained during two balloon flights near 32 deg N latitude are examined to determine the isotopic ratios of (O-16)(O-16)(O-18) and (O-16)(O-18)(O-16) relative to normal ozone in the stratosphere. For November 18, 1987, the results show column-averaged isotopic enhancement ratios of 1.20 + or - 0.14 and 1.40 + or - 0.18 for (O-16)(O-18)(O-16)/(O-16)(O-16)(O-16) and (O-16)(O-16)(O-18)/(O-16)(O-16)(O-16), respectively. The corresponding values for June 6, 1988, show ratios of 1.16 + or - 0.08 and 1.25 + or - 0.12. The results are compared with heavy-to-normal O3 ratios obtained using other techniques.

  16. Near-infrared long-slit spectra of Seyfert galaxies: gas excitation across the central kiloparsec

    Science.gov (United States)

    van der Laan, T. P. R.; Schinnerer, E.; Böker, T.; Armus, L.

    2013-12-01

    Context. The excitation of the gas phase of the interstellar medium can be driven by various mechanisms. In galaxies with an active nucleus, such as Seyfert galaxies, both radiative and mechanical energy from the central black hole, or the stars in the disk surrounding it may play a role. Aims: We investigate the relative importance and range of influence of the active galactic nucleus for the excitation of ionized and molecular gas in the central kiloparsec of its host galaxy. Methods: We present H- and K-band long-slit spectra for a sample of 21 nearby (D instrument on the Keck telescope. For each galaxy, we fit the nebular line emission, stellar continua, and warm molecular gas as a function of distance from the nucleus. Results: Our analysis does not reveal a clear difference between the nucleus proper and off-nuclear environment in terms of excitation mechanisms, suggesting that the influence of an AGN reaches far into the disk of the host galaxy. The radial variations in emission line ratios indicate that, while local mechanisms do affect the gas excitation, they are often averaged out when measuring over extended regions. The data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.Table 4 and Appendix A are available in electronic form at http://www.aanda.orgThe fully calibrated long-slit spectra and fitting are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/560/A99

  17. Hot topic: Innovative lactation-stage-dependent prediction of methane emissions from milk mid-infrared spectra.

    Science.gov (United States)

    Vanlierde, A; Vanrobays, M-L; Dehareng, F; Froidmont, E; Soyeurt, H; McParland, S; Lewis, E; Deighton, M H; Grandl, F; Kreuzer, M; Gredler, B; Dardenne, P; Gengler, N

    2015-08-01

    The main goal of this study was to develop, apply, and validate a new method to predict an indicator for CH4 eructed by dairy cows using milk mid-infrared (MIR) spectra. A novel feature of this model was the consideration of lactation stage to reflect changes in the metabolic status of the cow. A total of 446 daily CH4 measurements were obtained using the SF6 method on 142 Jersey, Holstein, and Holstein-Jersey cows. The corresponding milk samples were collected during these CH4 measurements and were analyzed using MIR spectroscopy. A first derivative was applied to the milk MIR spectra. To validate the novel calibration equation incorporating days in milk (DIM), 2 calibration processes were developed: the first was based only on CH4 measurements and milk MIR spectra (independent of lactation stage; ILS); the second included milk MIR spectra and DIM information (dependent on lactation stage; DLS) by using linear and quadratic modified Legendre polynomials. The coefficients of determination of ILS and DLS equations were 0.77 and 0.75, respectively, with standard error of calibration of 63g/d of CH4 for both calibration equations. These equations were applied to 1,674,763 milk MIR spectra from Holstein cows in the first 3 parities and between 5 and 365 DIM. The average CH4 indicators were 428, 444, and 448g/d by ILS and 444, 467, and 471g/d by DLS for cows in first, second, and third lactation, respectively. Behavior of the DLS indicator throughout the lactations was in agreement with the literature with values increasing between 0 and 100 DIM and decreasing thereafter. Conversely, the ILS indicator of CH4 emission decreased at the beginning of the lactation and increased until the end of the lactation, which differs from the literature. Therefore, the DLS indicator seems to better reflect biological processes that drive CH4 emissions than the ILS indicator. The ILS and DLS equations were applied to an independent data set, which included 59 respiration chamber

  18. Modeling astronomically observed interstellar infrared spectra by ionized carbon pentagon-hexagon molecules (c9h7) n+

    CERN Document Server

    Ota, Norio

    2015-01-01

    Modeling a promising carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7) n+ were calculated based on density functional theory (DFT). In a previous study, it was found that void induced coronene C23H12++ could reproduce observed spectra from 3 to 15 micron, which has carbon two pentagons connected with five hexagons. In this paper, we tried to test the simplest model, that is, one pentagon connected with one hexagon, which is indene like molecule (C9H7) n+ (n=0 to 4). DFT based harmonic frequency analysis resulted that observed spectrum could be almost reproduced by a suitable sum of ionized C9H7n+ molecules. Typical example is C9H7++. Calculated peaks were 3.2, 7.4, 7.6, 8.4, and 12.7 micron, whereas observed one 3.3, 7.6, 7.8, 8.6 and 12.7 micron. By a combination of different degree of ionized molecules, we can expect to reproduce total spectrum. For a comparison, hexagon-hexagon molecule naphthalene (C10H8) n+ was studied. Unfortu...

  19. Laboratory Infrared Spectra of Polycyclic Aromatic Nitrogen Heterocycles: Quinoline, and Phenanthridine in Solid Argon and H2O

    Science.gov (United States)

    Bernstein, M. P.; Mattioda, A. L.; Sandford, S. A.; Hudgins, D. M.

    2004-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are common throughout the universe. Their detection and identification are based on telescopic infrared (IR) spectra compared with laboratory data. Polycyclic Aromatic Nitrogen Heterocycles (PANHs) are heterocyclic aromatics i.e., PAHs with carbon atoms replaced by a nitrogen atom. These molecules should be present in the interstellar medium, but have received relatively little attention. We present mid-IR spectra of two PANHs, quinoline (C9H7N), and phenanthridine (C13H9N) isolated in solid argon and frozen in solid H2O at 12 K, conditions yielding data directly comparable to astronomical observations. In contrast to simple PAHs, that do not interact strongly with solid H2O, the nitrogen atoms in PANHs are potentially capable of hydrogen bonding with H2O. Whereas the IR spectrum of phenanthridine in H2O is similar to that of the same compound isolated in an argon matrix, quinoline absorptions shift up to 16 cm(sup -1) (0.072 mm) between argon and H2O. Thus, astronomers will not always be able to rely on IR band positions of matrix isolated PANHs to correctly interpret the absorptions of PANHs frozen in H2O ice grains. Furthermore, our data suggest that relative band areas also vary, so determining column densities to better than a factor of 3 will require knowledge of the matrix in which the PANH is embedded and laboratory studies of relevant samples.

  20. Integrating seasonal optical and thermal infrared spectra to characterize urban impervious surfaces with extreme spectral complexity: a Shanghai case study

    Science.gov (United States)

    Wang, Wei; Yao, Xinfeng; Ji, Minhe

    2016-01-01

    Despite recent rapid advancement in remote sensing technology, accurate mapping of the urban landscape in China still faces a great challenge due to unusually high spectral complexity in many big cities. Much of this complication comes from severe spectral confusion of impervious surfaces with polluted water bodies and bright bare soils. This paper proposes a two-step land cover decomposition method, which combines optical and thermal spectra from different seasons to cope with the issue of urban spectral complexity. First, a linear spectral mixture analysis was employed to generate fraction images for three preliminary endmembers (high albedo, low albedo, and vegetation). Seasonal change analysis on land surface temperature induced from thermal infrared spectra and coarse component fractions obtained from the first step was then used to reduce the confusion between impervious surfaces and nonimpervious materials. This method was tested with two-date Landsat multispectral data in Shanghai, one of China's megacities. The results showed that the method was capable of consistently estimating impervious surfaces in highly complex urban environments with an accuracy of R2 greater than 0.70 and both root mean square error and mean average error less than 0.20 for all test sites. This strategy seemed very promising for landscape mapping of complex urban areas.

  1. Line Identifications and Preliminary Synthesis of High-resolution Infrared Spectra of CP and Herbig Ae Stars

    Science.gov (United States)

    Cowley, Charles R.; Castelli, F.; Hubrig, S.; Wolff, B.; Elkin, V.

    2012-01-01

    We report on surveys of infrared spectra of chemically peculiar and Herbig Ae stars based on CRIRES (Kaufl, et al. SPIE, 5492, 1218 2004). We discuss the magnetic CP stars Gamma Equ and HD 154708, and multiple-phase observations of the Herbig Ae star HD 101412. The Be star HR 4537 and HgMn HR 6620 were also examined. The primary emphasis of the present work is on line identifications primarily in four regions, 1065-1091, 1084-1109,1550-1587, and 2276-2313nm (with order gaps). Observations were reduced with recipes available from the ESO CRIRES data reduction pipeline. Wavelength calibration is determined from daytime ThAr arc lamp exposures. Generally speaking, this is not rich in atomic lines. The strongest features are the Paschen line P6 (1093.81nm), and He I (108.30nm). The latter shows phase variations indicative of a more complex magnetic field than that of a pure dipole. No individual molecular lines were found in these early stars, though CO emission from circumstellar material is likely present in HR 4537 and HD 101412. We used atomic line lists from Kurucz's site (kurucz.harvard.edu) and VALD (http://vald.astro.univie.ac.at/ cf. Kupka et al. 1999, A&AS, 138, 119), supplemented by Outred (J. Phys. Chem. Ref. Data 7, 1, 1978). The following spectra were identified in Gamma Equ: C I, Si I, Ca I, Mg I, II, Cr I, Fe I, Sr II, and Ce III (1584.75nm). The Ap star spectra show broad Zeeman patterns compatible with published models and field strengths. Synthetic calculations used SYNTHE and SYNTHMAG (Piskunov N. E., 1999, in Astrophys. Space Sci. Library Vol. 243, Solar polarization. Kluwer, p 515). The γ Equ model is from Heiter et al. (2002, A&A, 392, 619). and the line list from VALD.

  2. Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

    Directory of Open Access Journals (Sweden)

    Mudar A. Abdulsattar

    2013-04-01

    Full Text Available Infrared spectra of hydrogenated diamond nanocrystals of one nanometer length are calculated by ab initio methods. Positions of atoms are optimized via density functional theory at the level of the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE using 3-21G basis states. The frequencies in the vibrational spectrum are analyzed against reduced masses, force constants and intensities of vibration. The spectrum can be divided into two regions depending on the properties of the vibrations or the gap separating them. In the first region, results show good matching to several experimentally obtained lines. The 500 cm−1 broad-peak acoustical branch region is characterized by pure C–C vibrations. The optical branch is centered at 1185 cm−1. Calculations show that several C–C vibrations are mixed with some C–H vibrations in the first region. In the second region the matching also extends to C–H vibration frequencies that include different modes such as symmetric, asymmetric, wagging, scissor, rocking and twisting modes. In order to complete the picture of the size dependence of the vibrational spectra, we analyzed the spectra of ethane and adamantane. The present analysis shows that acoustical and optical branches in diamond nanocrystals approach each other and collapse at 963 cm−1 in ethane. Variation of the highest reduced-mass-mode C–C vibrations from 1332 cm−1 of bulk diamond to 963 cm−1 for ethane (red shift is shown. The analysis also shows the variation of the radial breathing mode from 0 cm−1 of bulk diamond to 963 cm−1 for ethane (blue shift. These variations compare well with experiment. Experimentally, the above-mentioned modes appear shifted from their exact positions due to overlap with neighboring modes.

  3. [Research on error reduction of path change of liquid samples based on near infrared trans-reflective spectra measurement].

    Science.gov (United States)

    Wang, Ya-Hong; Dong, Da-Ming; Zhou, Ping; Zheng, Wen-Gang; Ye, Song; Wang, Wen-Zhong

    2014-10-01

    Based on sucrose solution as the research object, this paper measured the trans-reflective spectrum of sucrose solution of different concentration by the technique of near infrared spectrum in three optical path (4, 5, 6 mm). Five kinds of pretreatment method (vector normalization, baseline offset correction, multiplicative scatter correction, standard normal variate transformation, a derivative) were used to eliminate the influence of the optical path difference, and to establish model of the calibration set in combination with the PLS (Partial Least Squares)method. Five kinds of pretreatment method could restrain the inter ference of light path in varying degrees. Compared with the PLS model of original spectra, the model of multiple scattering correction combined with PLS method is the optimal model. The results of quantitative analysis of original spectra: the number of principal component PC= 6, the determination coefficient R2 = 0.891 278, the determination coefficient of cross validation R2CV = 0.888 374, root mean square error of calibration RMSEC = 1.704%, root mean square error of cross validation RMSECV = 1.827%; The results of quantitative analysis of spectra after MSC pretreatment: the number of principal component PC = 3, the determination coefficient R2 = 0.987 535, the determination coefficient of cross validation R2CV = 0.983 343, root mean square er- ror of calibration RMSEC = 0.89%, root mean square error of cross validation RMSECV = 1.05%. The correlation coefficient of the prediction set is as much as 0.976 22. root mean square error of prediction is 0.01, lesser than 0.014 36. The results show that the MSC can eliminate the influence of optical path difference, improve the prediction precision and improve the stability.

  4. FAR-INFRARED LINE SPECTRA OF SEYFERT GALAXIES FROM THE HERSCHEL-PACS SPECTROMETER

    Energy Technology Data Exchange (ETDEWEB)

    Spinoglio, Luigi; Pereira-Santaella, Miguel; Busquet, Gemma [Istituto di Astrofisica e Planetologia Spaziali, INAF, Via Fosso del Cavaliere 100, I-00133 Roma (Italy); Dasyra, Kalliopi M. [Observatoire de Paris, LERMA (CNRS:UMR8112), 61 Av. de l' Observatoire, F-75014, Paris (France); Calzoletti, Luca [Agenzia Spaziale Italiana (ASI) Science Data Center, I-00044 Frascati (Roma) (Italy); Malkan, Matthew A. [Astronomy Division, University of California, Los Angeles, CA 90095-1547 (United States); Tommasin, Silvia, E-mail: luigi.spinoglio@iaps.inaf.it [Weizmann Institute of Science, Department of Neurobiology, Rehovot 76100 (Israel)

    2015-01-20

    We observed the far-IR fine-structure lines of 26 Seyfert galaxies with the Herschel-PACS spectrometer. These observations are complemented with Spitzer Infrared Spectrograph and Herschel SPIRE spectroscopy. We used the ionic lines to determine electron densities in the ionized gas and the [C I] lines, observed with SPIRE, to measure the neutral gas densities, while the [O I] lines measure the gas temperature, at densities below ∼10{sup 4} cm{sup –3}. Using the [O I]145 μm/63 μm and [S III]33/18 μm line ratios, we find an anti-correlation of the temperature with the gas density. Various fine-structure line ratios show density stratifications in these active galaxies. On average, electron densities increase with the ionization potential of the ions. The infrared lines arise partly in the narrow line region, photoionized by the active galactic nucleus (AGN), partly in H II regions photoionized by hot stars, and partly in photo-dissociated regions. We attempt to separate the contributions to the line emission produced in these different regions by comparing our observed emission line ratios to theoretical values. In particular, we tried to separate the contribution of AGNs and star formation by using a combination of Spitzer and Herschel lines, and we found that besides the well-known mid-IR line ratios, the line ratio of [O III]88 μm/[O IV]26 μm can reliably discriminate the two emission regions, while the far-IR line ratio of [C II]157 μm/[O I]63 μm is only able to mildly separate the two regimes. By comparing the observed [C II]157 μm/[N II]205 μm ratio with photoionization models, we also found that most of the [C II] emission in the galaxies we examined is due to photodissociation regions.

  5. Chromatic aberration short-wave infrared spectroscopy: nanoparticle spectra without a spectrometer.

    Science.gov (United States)

    Streit, Jason K; Bachilo, Sergei M; Weisman, R Bruce

    2013-02-05

    A new method is described for measuring the short-wave infrared (SWIR) emission wavelengths of numerous individual nanoparticles without using a dedicated spectrometer. Microscope objectives designed for use at visible wavelengths often show severe axial chromatic aberration in the SWIR. This makes coplanar objects emitting at different SWIR wavelengths appear to focus at different depths. After this aberration has been calibrated for a particular objective lens, the depth at which an emissive nanoparticle appears brightest and best focused can be used to deduce its peak emission wavelength. The method is demonstrated using a dilute, structurally polydisperse sample of single-walled carbon nanotubes deposited onto a microscope slide. Discrete emission centers in this sample have different peak wavelengths corresponding to specific nanotube structural species. A set of images was recorded at stepped focus settings and analyzed to find the sharpest focus depth of each nanotube. The chromatic aberration calibration curve converted these depths into peak emission wavelengths with a spectral resolution better than 3 nm, allowing identification of each nanotube's structure. Chromatic aberration spectroscopy is a practical tool for using existing microscopic equipment to extract significant spectral information on coplanar nanoparticle samples that emit or scatter light.

  6. Revisiting the Infrared Spectra of Active Galactic Nuclei with a New Torus Emission Model

    CERN Document Server

    Fritz, J; Hatziminaoglou, E

    2006-01-01

    We describe improved modelling of the emission by dust in a toroidal--like structure heated by a central illuminating source within Active Galactic Nuclei (AGN). We chose a simple but realistic torus geometry, a flared disc, and a dust grain distribution function including a full range of grain sizes. The optical depth within the torus is computed in detail taking into account the different sublimation temperatures of the silicate and graphite grains, which solves previously reported inconsistencies in the silicate emission feature in type-1 AGN. We exploit this model to study the spectral energy distributions (SEDs) of 58 extragalactic (both type-1 and type-2) sources using archival optical and infrared (IR) data. We find that both AGN and starburst contributions are often required to reproduce the observed SEDs, although in a few cases they are very well fitted by a pure AGN component. The AGN contribution to the far-IR luminosity is found to be higher in type-1 sources, with all the type-2 requiring a subs...

  7. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane.

    Science.gov (United States)

    Nekoei, A-R; Vakili, M; Hakimi-Tabar, M; Tayyari, S F; Afzali, R; Kjaergaard, H G

    2014-07-15

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational assignment for Cu(dbm)2 in the literatures. Density functional theory (DFT) at the B3LYP level and also MP2 calculations using different basis sets, besides Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, have been employed to investigate the effect of methyl substitution with the phenyl group on the stabilities of bis(acetylacetonate) copper (II), Cu(acac)2, and Cu(dbm)2 complexes and the electron delocalization in their chelated rings. Measured solid phase infrared and Raman bands for Cu(dbm)2 complex have been interpreted in terms of the calculated vibrational modes and detailed assignment has been presented. We concluded that, theoretically, the results of charge transfer studies, and experimentally, in-phase symmetric O-Cu-O stretching mode of these complexes are very useful measures for M-L bond strength. The electron delocalization in the chelated rings and the M-L bond strength in Cu(dbm)2 are concluded to be higher than those in Cu(acac)2. The calculated geometries and vibrational results are in good agreement with the experimental data.

  8. Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes.

    Science.gov (United States)

    Andrews, Lester

    2004-02-20

    Metal hydrides are of considerable importance in chemical synthesis as intermediates in catalytic hydrogenation reactions. Transition metal atoms react with dihydrogen to produce metal dihydrides or dihydrogen complexes and these may be trapped in solid matrix samples for infrared spectroscopic study. The MH(2) or M(H(2)) molecules so formed react further to form higher MH(4), (H(2))MH(2), or M(H(2))(2), and MH(6), (H(2))(2)MH(2), or M(H(2))(3) hydrides or complexes depending on the metal. In this critical review these transition metal and dihydrogen reaction products are surveyed for Groups 3 though 12 and the contrasting behaviour in Groups 6 and 10 is discussed. Minimum energy structures and vibrational frequencies predicted by Density Functional Theory agree with the experimental results, strongly supporting the identification of novel binary transition metal hydride species, which the matrix-isolation method is well-suited to investigate. 104 references are cited.

  9. Generation of infrared supercontinuum radiation: spatial mode dispersion and higher-order mode propagation in ZBLAN step-index fibers

    DEFF Research Database (Denmark)

    Ramsay, Jacob Søndergaard; Dupont, Sune Vestergaard Lund; Johansen, Mikkel Willum;

    2013-01-01

    Using femtosecond upconversion we investigate the time and wavelength structure of infrared supercontinuum generation. It is shown that radiation is scattered into higher order spatial modes (HOMs) when generating a supercontinuum using fibers that are not single-moded, such as a step-index ZBLAN...... not include scattering into HOMs, and including this provides an extra degree of freedom for tailoring supercontinuum sources....

  10. PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

    Science.gov (United States)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-06-01

    The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

  11. An analysis of infrared emission spectra from the regions near the Galactic Center

    CERN Document Server

    Contini, M

    2009-01-01

    We present consistent modelling of line and continuum IR spectra in the region close to the Galactic center. The models account for the coupled effect of shocks and photoionization from an external source. The results show that the shock velocities range between 65 and 80 km/s, the pre-shock densities between 1 cm-3 in the ISM to 200 cm-3 in the filamentary structures. The pre-shock magnetic field increases from 5. 10^{-6} gauss in the surrounding ISM to ~8. 10^{-5} gauss in the Arched Filaments. The stellar temperatures are ~38000 K in the Quintuplet cluster and ~27000 K in the Arches Cluster. The ionization parameter is relatively low (0.01 near the Arches Cluster. Depletion from the gaseous phase of Si is found throughout the whole observed region, indicating the presence of silicate dust. Grains including iron, are concentrated throughout the Arched Filaments. The modelling of the continuum SED in the IR range, indicates that a component of dust at temperatures of ~100-200 K is present in the central regi...

  12. Fine-resolution multiscale mapping of clay minerals in Australian soils measured with near infrared spectra

    Science.gov (United States)

    Viscarra Rossel, R. A.

    2011-12-01

    Clay minerals are the most reactive inorganic components of soils. They help to determine soil properties and largely govern their behaviors and functions. Clay minerals also play important roles in biogeochemical cycling and interact with the environment to affect geomorphic processes such as weathering, erosion and deposition. This paper provides new spatially explicit clay mineralogy information for Australia that will help to improve our understanding of soils and their role in the functioning of landscapes and ecosystems. I measured the abundances of kaolinite, illite and smectite in Australian soils using near infrared (NIR) spectroscopy. Using a model-tree algorithm, I built rule-based models for each mineral at two depths (0-20 cm, 60-80 cm) as a function of predictors that represent the soil-forming factors (climate, parent material, relief, vegetation and time), their processes and the scales at which they vary. The results show that climate, parent material and soil type exert the largest influence on the abundance and spatial distribution of the clay minerals; relief and vegetation have more local effects. I digitally mapped each mineral on a 3 arc-second grid. The maps show the relative abundances and distributions of kaolinite, illite and smectite in Australian soils. Kaolinite occurs in a range of climates but dominates in deeply weathered soils, in soils of higher landscapes and in regions with more rain. Illite is present in varied landscapes and may be representative of colder, more arid climates, but may also be present in warmer and wetter soil environments. Smectite is often an authigenic mineral, formed from the weathering of basalt, but it also occurs on sediments and calcareous substrates. It occurs predominantly in drier climates and in landscapes with low relief. These new clay mineral maps fill a significant gap in the availability of soil mineralogical information. They provide data to for example, assist with research into soil

  13. SiGe superlattice nanocrystal infrared and Raman spectra: A density functional theory study

    Science.gov (United States)

    Abdulsattar, Mudar A.

    2012-02-01

    Infrared and Raman vibrational spectrum are calculated using ab initio density functional theory for SiGe superlattice nanocrystal of approximately 1.6 nm length. After obtaining the optimum positions of atoms via geometrical optimization using density functional theory, coupled perturbed Hartree-Fock equations are solved iteratively to obtain vibrational spectrum. Frequencies of vibrations are analyzed against intensities, reduced masses, and vibrational force constants. A scale factor of 0.81 is suggested to correct the frequencies of the present calculations that are obtained using STO-3 G basis functions. Results show that SiGe nanocrystals have complex and rich vibrational spectrum that can be generally divided into three regions. The highest reduced masses are in the first region where Si and Ge atoms are the main contributors to vibrations with a smaller number of vibrations attributed to hydrogen atoms. The highest intensity lines in SiGe superlattice nanocrystals are in the middle region where most of the modes of vibration can be excited. The third region is characterized by high force constants. The first region shows a redshift of the original Ge-Si bond vibration from the calculated bulk 418 cm-1 to the present nanocrystal 395 cm-1. Hydrogen vibrations interferences are found in the same redshift region that might induce uncertainties in the experimentally measured redshift. Si-H and Ge-H vibrations are observed mainly in the second and third region and less frequently in the first region. These vibrations include modes of vibration such as symmetric, asymmetric, wagging, scissor, rocking, and twisting modes.

  14. Refractive index dispersion of chalcogenide glasses for ultra-high numerical-aperture fiber for mid-infrared supercontinuum generation

    DEFF Research Database (Denmark)

    Dantanarayana, Harshana G.; Abdel-Moneim, Nabil; Tang, Zhuoqi

    2014-01-01

    We select a chalcogenide core glass, AsSe, and cladding glass, GeAsSe, for their disparate refractive indices yet sufficient thermal-compatibility for fabricating step index fiber (SIF) for mid-infrared supercontinuum generation (MIR-SCG). The refractive index dispersion of both bulk glasses...... is measured over the 0.4 μm–33 μm wavelength-range, probing the electronic and vibrational behavior of these glasses. We verify that a two-term Sellmeier model is unique and sufficient to describe the refractive index dispersion over the wavelength range for which the experimentally determined extinction...

  15. Near infrared spectra indicate specific mutant endosperm genes and reveal a new mechanism for substituting starch with (1-->3,1-->4)-[beta]-glucan in barley

    DEFF Research Database (Denmark)

    Munck, L.; Møller, B.; Jacobsen, Susanne

    2004-01-01

    Near Infrared Reflectance spectroscopy was tested as a screening method to characterise high lysine mutants from a barley collection by classification through Principal Component Analysis (PCA). Mean spectra of the samples within each cluster identified gene-specific patterns in the 2270-2360 nm ...... the phenotype by chemometric classification of a spectral library, representing the digitised phenome from a barley gene bank....

  16. Partial least squares modeling of combined infrared, 1H NMR and 13C NMR spectra to predict long residue properties of crude oils

    NARCIS (Netherlands)

    de Peinder, P.|info:eu-repo/dai/nl/325810818; Visser, T.|info:eu-repo/dai/nl/110288327; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.|info:eu-repo/dai/nl/313889449; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2009-01-01

    Research has been carried out to determine the potential of partial least squares (PLS) modeling of mid-infrared (IR) spectra of crude oils combined with the corresponding 1H and 13C nuclear magnetic resonance (NMR) data, to predict the long residue (LR) properties of these substances. The study

  17. Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example

    DEFF Research Database (Denmark)

    Piva, J. A. A. C.; Silva, J. L. R.; Raniero, L.

    2011-01-01

    state or in non-polar non-strongly interacting solvents. Hence, it is better to think of the collective behavior of the system. The collective interaction is not the simple sum of the individual parts. Here, we will show that this is also not true for the infrared and Raman spectra and images...

  18. Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: the importance of a minute out-of-plane distortion

    NARCIS (Netherlands)

    Todorov, P.D.; Jenneskens, L.W.; van Lenthe, J.H.

    2010-01-01

    The molecular geometry and the normal modes properties of coronene are investigated by means of DFT B3LYP and restricted/Hartree–Fock calculations utilizing basis sets of triple zeta +polarization quality. The interpretation of the infrared and Raman spectra of coronene, especially in solid state, i

  19. Nanofabrication of planar split ring resonators for negative refractive index metamaterials in the infrared range

    Directory of Open Access Journals (Sweden)

    ZORAN JAKSIC

    2006-06-01

    Full Text Available Experimental nanofabrication of planar structures for one-dimensional metamaterials designed to achieve a negative effective refractive index in the mid-infrared range (5–10 micrometers was performed. Double split ring and complementary double split ring resonators (SRR and CSRR with square and circular geometries, were chosen to be fabricated since these are the basic building blocks to achieve a negative effective dielectric permittivity and magnetic permeability. Scanning probe nanolithography with z-scanner movement was used to fabricate straight-line and curvilinear segments with a line width of 80 – 120 nm. The geometries were delineated in 20 nm thin silver layers sputter-deposited on a positive photoresist substrate spin-coated on polished single crystal silicon wafers, as well as on polycarbonate slabs. The morphology of the structures was characterized by atomic force microscopy. The feature repeatibility was 60 – 150 nm, depending on the process conditions and the feature complexity. The nanolithographic groove depth in different samples ranged from 4 nm to 80 nm.

  20. Infrared complex refractive index of astrophysical ices exposed to cosmic rays simulated in the laboratory

    CERN Document Server

    Rocha, W R M; de Barros, A L F; Andrade, D P P; Rothard, H; Boduch, P

    2016-01-01

    In dense and cold regions of the interstellar medium (ISM), molecules may be adsorbed onto dust grains to form the ice mantles. Once formed, they can be processed by ionizing radiation coming from stellar or interstellar medium leading to formation of several new molecules in the ice. Among the different kind of ionizing radiation, cosmic rays play an important role in the solid-phase chemistry because of the large amount of energy deposited in the ices. The physicochemical changes induced by the energetic processing of astrophysical ices are recorded in a intrinsic parameter of the matter called complex refractive index (CRI). In this paper, we present for the first time a catalogue containing 39 complex refractive indices (n, k) in the infrared from 2.0 - 16.6 micrometer for 13 different water-containing ices processed in laboratory by cosmic ray analogs. The calculation was done by using the NKABS (acronym of determination of N and K from ABSorbance data) code, which employs the Lambert-Beer and Kramers-Kr...

  1. The heliocentric evolution of cometary infrared spectra: results from an organic grain model.

    Science.gov (United States)

    Chyba, C F; Sagan, C; Mumma, M J

    1989-01-01

    Observations of Comets Halley and Wilson reveal an emission feature peaking near 3.4 micrometers, characteristic of C-H stretching in hydrocarbons. We have previously (Chyba and Sagan 1987a, Nature (London) 330, 350-353) fit this feature with a simple two-component thermal emission model for dust in the cometary coma (one component corresponding to large, cool, optically thick particles, the other due to smaller, hotter, organic grains) by employing laboratory spectra of the organic residue produced by the irradiation of carbon-bearing ices. This procedure yields optical depths in agreement with limits from spacecraft data. One remarkable result of such modeling is that at approximately 1 AU emission features at wavelengths longer than 3.4 micrometers are largely overwhelmed (or "diluted") by continuum emission. The large particle optical depth is approximately 10(2) times that of the emitting organics, so that, relative to the continuum, only near the continuum minimum can the emitting organics make a significant contribution. At approximately 1 AU, the 3.4-micrometers feature is the sole feature near that minimum, lying at the intersection of the curves for particle thermal emission and scattered sunlight. Thus, since as a comet moves away from perihelion the intersection of the scattered solar spectrum and the comet's thermal emission spectrum will move to longer wavelengths, we predicted (Chyba and Sagan 1987a) that the 3.4-micrometers feature is diluted while those at longer wavelengths are progressively revealed--so long as the comet retains its coma. We now quantitatively develop this model and find agreement with observational data for Comet Halley for certain plausible values of optical constants. Thus the observed heliocentric evolution of the 3.4-micrometers feature provides information on the composition, and perhaps structure, of the organic grains in Comet Halley. In addition, we argue that the heliocentric evolution of organic features will differ in

  2. Comparison of XH2O Retrieved from GOSAT Short-Wavelength Infrared Spectra with Observations from the TCCON Network

    Directory of Open Access Journals (Sweden)

    Eric Dupuy

    2016-05-01

    Full Text Available Understanding the atmospheric distribution of water (H 2 O is crucial for global warming studies and climate change mitigation. In this context, reliable satellite data are extremely valuable for their global and continuous coverage, once their quality has been assessed. Short-wavelength infrared spectra are acquired by the Thermal And Near-infrared Sensor for carbon Observation-Fourier Transform Spectrometer (TANSO-FTS aboard the Greenhouse gases Observing Satellite (GOSAT. From these, column-averaged dry-air mole fractions of carbon dioxide, methane and water vapor (XH 2 O have been retrieved at the National Institute for Environmental Studies (NIES, Japan and are available as a Level 2 research product. We compare the NIES XH 2 O data, Version 02.21, with retrievals from the ground-based Total Carbon Column Observing Network (TCCON, Version GGG2014. The datasets are in good overall agreement, with GOSAT data showing a slight global low bias of −3.1% ± 24.0%, good consistency over different locations (station bias of −1.53% ± 10.35% and reasonable correlation with TCCON (R = 0.89. We identified two potential sources of discrepancy between the NIES and TCCON retrievals over land. While the TCCON XH 2 O amounts can reach 6000–7000 ppm when the atmospheric water content is high, the correlated NIES values do not exceed 5500 ppm. This could be due to a dry bias of TANSO-FTS in situations of high humidity and aerosol content. We also determined that the GOSAT-TCCON differences directly depend on the altitude difference between the TANSO-FTS footprint and the TCCON site. Further analysis will account for these biases, but the NIES V02.21 XH 2 O product, after public release, can already be useful for water cycle studies.

  3. Near-infrared spectra of liquid/solid acetylene under Titan relevant conditions and implications for Cassini/VIMS detections

    Science.gov (United States)

    Singh, S.; Cornet, T.; Chevrier, V. F.; Combe, J.-Ph.; McCord, T. B.; Roe, L. A.; Le Mouélic, S.; Le Menn, E.; Wasiak, F. C.

    2016-05-01

    Acetylene is thought to be abundant on Titan according to most photochemical models. While detected in the atmosphere, its likely presence at the surface still lacks physical evidence. It is thought that solid acetylene could be a major component of Titan's lakes shorelines and dry lakebed, detected as the 5 μm-bright deposits with the Cassini/VIMS instrument. Acetylene could also be present under its liquid form as dissolved solids in Titan's methane-ethane lakes, as emphasized by thermodynamics studies. This paper is devoted to the near-infrared spectroscopy study of acetylene under solid and liquid phases between 1 and 2.2 μm, synthesized in a Titan simulation chamber that is able to reproduce extreme temperature conditions. From experiments, we observed a ∼10% albedo increase between liquid acetylene at 193-188 K and solid acetylene at 93 K. Using the NIR spectroscopy technique we successfully calculated the reflectivity ratio of solid/liquid acetylene as 1.13. The second difference we observed between liquid and solid acetylene is a shift in the major absorption band detected at 1.54 μm, the shift of ∼0.01 μm occurring toward higher wavelength. In order to assess the detectability of acetylene on Titan using the Cassini/VIMS instrument, we adapted our spectra to the VIMS spectral resolution. The spectral band at 1.55 μm and a negative slope at 2.0 μm falls in the Cassini/VIMS atmospheric windows over several VIMS infrared spectels, thus Cassini/VIMS should be able to detect acetylene.

  4. Retrieval of Precise Radial Velocities from Near-infrared High-resolution Spectra of Low-mass Stars

    Science.gov (United States)

    Gao, Peter; Plavchan, P.; Gagné, J.; Furlan, E.; Bottom, M.; Anglada-Escudé, G.; White, R.; Davison, C. L.; Beichman, C.; Brinkworth, C.; Johnson, J.; Ciardi, D.; Wallace, K.; Mennesson, B.; von Braun, K.; Vasisht, G.; Prato, L.; Kane, S. R.; Tanner, A.; Crawford, T. J.; Latham, D.; Rougeot, R.; Geneser, C. S.; Catanzarite, J.

    2016-10-01

    Given that low-mass stars have intrinsically low luminosities at optical wavelengths and a propensity for stellar activity, it is advantageous for radial velocity (RV) surveys of these objects to use near-infrared (NIR) wavelengths. In this work, we describe and test a novel RV extraction pipeline dedicated to retrieving RVs from low-mass stars using NIR spectra taken by the CSHELL spectrograph at the NASA Infrared Telescope Facility, where a methane isotopologue gas cell is used for wavelength calibration. The pipeline minimizes the residuals between the observations and a spectral model composed of templates for the target star, the gas cell, and atmospheric telluric absorption; models of the line-spread function, continuum curvature, and sinusoidal fringing; and a parameterization of the wavelength solution. The stellar template is derived iteratively from the science observations themselves without a need for separate observations dedicated to retrieving it. Despite limitations from CSHELL’s narrow wavelength range and instrumental systematics, we are able to (1) obtain an RV precision of 35 m s-1 for the RV standard star GJ 15 A over a time baseline of 817 days, reaching the photon noise limit for our attained signal-to-noise ratio; (2) achieve ˜3 m s-1 RV precision for the M giant SV Peg over a baseline of several days and confirm its long-term RV trend due to stellar pulsations, as well as obtain nightly noise floors of ˜2-6 m s-1 and (3) show that our data are consistent with the known masses, periods, and orbital eccentricities of the two most massive planets orbiting GJ 876. Future applications of our pipeline to RV surveys using the next generation of NIR spectrographs, such as iSHELL, will enable the potential detection of super-Earths and mini-Neptunes in the habitable zones of M dwarfs.

  5. DISCOVERY OF RUBIDIUM, CADMIUM, AND GERMANIUM EMISSION LINES IN THE NEAR-INFRARED SPECTRA OF PLANETARY NEBULAE

    Energy Technology Data Exchange (ETDEWEB)

    Sterling, N. C. [Department of Physics, University of West Georgia, 1601 Maple Street, Carrollton, GA 30118 (United States); Dinerstein, Harriet L.; Kaplan, Kyle F. [Department of Astronomy, University of Texas, 2515 Speedway, C1400, Austin, TX 78712-1205 (United States); Bautista, Manuel A., E-mail: nsterlin@westga.edu, E-mail: harriet@astro.as.utexas.edu, E-mail: kfkaplan@astro.as.utexas.edu, E-mail: manuel.bautista@wmich.edu [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2016-03-01

    We identify [Rb iv] 1.5973 and [Cd iv] 1.7204 μm emission lines in high-resolution (R = 40,000) near-infrared spectra of the planetary nebulae (PNe) NGC 7027 and IC 5117, obtained with the Immersion GRating INfrared Spectrometer (IGRINS) on the 2.7 m telescope at McDonald Observatory. We also identify [Ge vi] 2.1930 μm in NGC 7027. Alternate identifications for these features are ruled out based on the absence of other multiplet members and/or transitions with the same upper levels. Ge, Rb, and Cd can be enriched in PNe by s-process nucleosynthesis during the asymptotic giant branch stage of evolution. To determine ionic abundances, we calculate [Rb iv] collision strengths and use approximations for those of [Cd iv] and [Ge vi]. Our identification of [Rb iv] 1.5973 μm is supported by the agreement between Rb{sup 3+}/H{sup +} abundances found from this line and the 5759.55 Å feature in NGC 7027. Elemental Rb, Cd, and Ge abundances are derived with ionization corrections based on similarities in ionization potential ranges between the detected ions and O and Ne ionization states. Our analysis indicates abundances 2–4 times solar for Rb and Cd in both nebulae. Ge is subsolar in NGC 7027, but its abundance is uncertain due to the large and uncertain ionization correction. The general consistency of the measured relative s-process enrichments with predictions from models appropriate for these PNe (2.0–2.5 M{sub ⊙}, [Fe/H] = −0.37) demonstrates the potential of using PN compositions to test s-process nucleosynthesis models.

  6. Quantitative analysis of the hydration of lithium salts in water using multivariate curve resolution of near-infrared spectra.

    Science.gov (United States)

    Barba, M Isabel; Larrechi, M Soledad; Coronas, Alberto

    2016-05-05

    The hydration process of lithium iodide, lithium bromide, lithium chloride and lithium nitrate in water was analyzed quantitatively by applying multivariate curve resolution alternating least squares (MCR-ALS) to their near infrared spectra recorded between 850 nm and 1100 nm. The experiments were carried out using solutions with a salt mass fraction between 0% and 72% for lithium bromide, between 0% and 67% for lithium nitrate and between 0% and 62% for lithium chloride and lithium iodide at 323.15 K, 333.15 K, 343.15 K and 353.15 K, respectively. Three factors were determined for lithium bromide and lithium iodide and two factors for the lithium chloride and lithium nitrate by singular value decomposition (SVD) of their spectral data matrices. These factors are associated with various chemical environments in which there are aqueous clusters containing the ions of the salts and non-coordinated water molecules. Spectra and concentration profiles of non-coordinated water and cluster aqueous were retrieved by MCR-ALS. The amount of water involved in the process of hydration of the various salts was quantified. The results show that the water absorption capacity increases in the following order LiI < LiBr < LiNO3 < LiCl. The salt concentration at which there is no free water in the medium was calculated at each one of the temperatures considered. The values ranged between 62.6 and 65.1% for LiBr, 45.5-48.3% for LiCl, 60.4-61.2% for LiI and 60.3-63.7% for LiNO3. These values are an initial approach to determining the concentration as from which crystal formation is favored. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Bovine carbonyl lactoperoxidase structure at 2.0Å resolution and infrared spectra as a function of pH.

    Science.gov (United States)

    Singh, Amit K; Smith, Michael L; Yamini, Shavait; Ohlsson, Per-Ingvar; Sinha, Mau; Kaur, Punit; Sharma, Sujata; Paul, Jan A K; Singh, Tej P; Paul, K-G

    2012-10-01

    Lactoperoxidase (LPO) is a hemeprotein catalyzing the oxidation of thiocyanate and I(-) into antimicrobials and small aromatic organics after being itself oxidized by H(2)O(2). LPO is excreted by the lungs, mammary glands, found in saliva and tears and protects mammals against bacterial, fungal and viral invasion. The Fe(II) form binds CO which inactivates LPO like many other hemeproteins. We present the 3-dimensional structure of CO-LPO at 2.0Å resolution and infrared (IR) spectra of the iron-bound CO stretch from pH 3 to 8.8 at 1 cm(-1) resolution. The observed Fe-C-O bond angle of 132° is more acute than the electronically related Fe(III), CN-LPO with a Fe-C-N angle of 161°. The orientations of the two ligands are different with the oxygen of CO pointing towards the imidazole of distal His109 while the nitrogen of CN points away, the Fe(II) moves towards His109 while the Fe(III) moves away; both movements are consistent with a hydrogen bond between the distal His109 and CO, but not to the nitrogen of CN-LPO. The IR spectra of CO-LPO exhibit two major CO absorbances with pH dependent relative intensities. Both crystallographic and IR data suggest proton donation to the CO oxygen by His109 with a pK ≈ 4; close to the pH of greatest enzyme turnover. The IR absorbance maxima are consistent with a first order correlation between frequency and Fe(III)/Fe(II) reduction potential at pH 7; both band widths at half-height correlate with electron density donation from Fe(II) to CO as gauged by the reduction potential.

  8. Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane.

    Science.gov (United States)

    Durig, James R; Panikar, Savitha S; Obenchain, Daniel A; Bills, Brandon J; Lohan, Patrick M; Peebles, Rebecca A; Peebles, Sean A; Groner, Peter; Guirgis, Gamil A; Johnston, Michael D

    2012-01-28

    The microwave spectrum (6500-18 ,500 MHz) of 1-fluoro-1-silacyclopentane, c-C(4)H(8)SiHF has been recorded and 87 transitions for the (28)Si, (29)Si, (30)Si, and (13)C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm(-1)) of the gas and solid and Raman spectrum (3100-40 cm(-1)) of the liquid have also been recorded. The vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twist form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers to be saddle points with nearly the same energies but much lower energy than the planar conformer. By utilizing the microwave rotational constants for seven isotopomers ((28)Si, (29)Si, (30)Si, and four (13)C) combined with the structural parameters predicted from the MP2(full)/6-311+G(d,p) calculations, adjusted r(0) structural parameters have been obtained for the twist conformer. The heavy atom distances in Å are: r(0)(SiC(2)) = 1.875(3); r(0)(SiC(3)) = 1.872(3); r(0)(C(2)C(4)) = 1.549(3); r(0)(C(3)C(5)) = 1.547(3); r(0)(C(4)C(5)) = 1.542(3); r(0)(SiF) = 1.598(3) and the angles in degrees are: [angle]CSiC = 96.7(5); [angle]SiC(2)C(4) = 103.6(5); [angle]SiC(3)C(5) = 102.9(5); [angle]C(2)C(4)C(5) = 108.4(5); [angle]C(3)C(5)C(4) = 108.1(5); [angle]F(6)Si(1)C(2) = 110.7(5); [angle]F(6)Si(1)C(3) = 111.6(5). The heavy atom ring parameters are compared to the corresponding r(s) parameters. Normal coordinate calculations with scaled force constants from MP2(full)/6-31G(d) calculations were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values, and infrared band contours. These experimental and theoretical results are compared to the corresponding quantities of some other five-membered rings.

  9. Spectra and vegetation index variations in moss soil crust in different seasons, and in wet and dry conditions

    Science.gov (United States)

    Fang, Shibo; Yu, Weiguo; Qi, Yue

    2015-06-01

    Similar to vascular plants, non-vascular plant mosses have different periods of seasonal growth. There has been little research on the spectral variations of moss soil crust (MSC) over different growth periods. Few studies have paid attention to the difference in spectral characteristics between wet MSC that is photosynthesizing and dry MSC in suspended metabolism. The dissimilarity of MSC spectra in wet and dry conditions during different seasons needs further investigation. In this study, the spectral reflectance of wet MSC, dry MSC and the dominant vascular plant (Artemisia) were characterized in situ during the summer (July) and autumn (September). The variations in the normalized difference vegetation index (NDVI), biological soil crust index (BSCI) and CI (crust index) in different seasons and under different soil moisture conditions were also analyzed. It was found that (1) the spectral characteristics of both wet and dry MSCs varied seasonally; (2) the spectral features of wet MSC appear similar to those of the vascular plant, Artemisia, whether in summer or autumn; (3) both in summer and in autumn, much higher NDVI values were acquired for wet than for dry MSC (0.6 ∼ 0.7 vs. 0.3 ∼ 0.4 units), which may lead to misinterpretation of vegetation dynamics in the presence of MSC and with the variations in rainfall occurring in arid and semi-arid zones; and (4) the BSCI and CI values of wet MSC were close to that of Artemisia in both summer and autumn, indicating that BSCI and CI could barely differentiate between the wet MSC and Artemisia.

  10. [Analysis of EDS fingerprint spectra of mineral drug montmorillonite powder relying on dual index grade sequence individualized pattern recognition method and their quickly quality evaluation].

    Science.gov (United States)

    Zou, Hua-Bin; Ayiguzaili; Ablimiti; Zhai, Hong

    2013-12-01

    EDS(energy dispersive spectrometer) element fingerprint spectra is able to quickly measure the kinds and the contents of elements in any mineral drug. In dual index grade sequence individualized pattern recognition method, common (quantity) index and variation (quantity) index ratios of any two samples' fingerprint spectra are calculated, and the individualized dual index sequence of each sample is constructed relying on its own EDS fingerprint spectra as the reference. Then the mean common (quantity) index ratio P and the standard deviation S of all samples in each sample's individualized dual index sequence are computed. On this basis, for each sample, its own similarity scale function P> or =P+xS is built up. By this function, the optimum x suitable for optimized classification/cluster of all samples is determined, and the individualized characteristics sequence of one sample, to which samples in the individualized characteristics sequence are significantly similar, is decided also. Finally, depending on these individualized characteristics sequences, the optimized classification/cluster of all samples can be carried out perfectly without any prior knowledge related to them. This method is not only suitable for the quantitative analysis on fingerprint spectra being of only common peaks, but also fits for that being of both common and variant peaks. In this study, the EDS element fingerprint spectra of seven mineral drug montmorillonite powder samples from different companies were detected. Then common (quantity) index and variant (quantity) index ratios of peak area (or contents of majorly active element Fe, Al, Ca, Mg, Si) among different EDS fingerprint spectra were obtained. In the similarity scale function P> or =P+xS, when x= 0. 5, these seven mineral drug montmorillonite powder samples could be quickly identified with high resolution, be classified into two groups, and their quality could be evaluated precisely. In general EDS element fingerprint spectra

  11. High Redshift Intergalactic C IV Abundance Measurements from the Near-Infrared Spectra of Two z~6 QSOs

    CERN Document Server

    Simcoe, R A

    2006-01-01

    New measurements of the z~6 intergalactic CIV abundance are presented, using moderate resolution IR spectra of two QSOs taken with GNIRS on Gemini South. These data were systematically searched for high redshift CIV absorption lines, using objective selection criteria. Comprehensive tests were performed to quantify sample incompleteness, as well as the rate of false positive CIV identifications. The trend of constant $\\Omega_{CIV}(z)$ observed at z~2-5 appears to continue to z~6, the highest observed redshift. The CIV sample is also consistent with the redshift-invariant form of the CIV column density distribution reported by Songaila (2001) at lower redshift, although with fairly large uncertainties due to a smaller sample size and noisier infrared data. The constant value of $\\Omega_{CIV}$ does not necessarily imply that the IGM was infused with an early metallicity ``floor,'' but the presence of early CIV does indicate that heavy-element enrichment began < 1 Gyr after the Big Bang. The lack of a decline...

  12. High-resolution mid-infrared spectra of Co II, Ni I, and Fe II in SN 1987A

    Science.gov (United States)

    Jennings, D. E.; Boyle, R. J.; Wiedemann, G. R.; Moseley, S. H.

    1993-01-01

    Ground-based infrared observations of SN 1987A on day 612 after the explosion have yielded resolved line profiles of Co II, Ni I, Fe II at 10.52, 11.31, and 17.94 micron, respectively. The spectra were taken at a resolving power of about 1000 with an array grating spectrometer on the 4 m telescope of Cerro Tololo Inter-American Observatory. Based on the observed line intensities we have estimated the minimum mass of each ion: M(Co II) = (6.0 +/- 1.8) x 10 exp -5 solar mass; M(Ni I) = (1.1 +/- 0.1) x 10 exp -3 solar mass; and M(Fe II) = (8.0 +/- 1.5) x 10 exp -3 solar mass. From these we infer total masses for cobalt, nickel, and iron in the ejecta. The nickel and iron line profiles are markedly asymmetric. We interpret these as arising from two components, one centered on the stellar rest velocity with an approximately 3250 km/s full width, and the second at about +1200 km/s with an approximately 1100 km/s full width. The asymmetry may represent a large-scale fracturing of the ejecta by Rayleigh-Taylor instabilities.

  13. Modelling telluric line spectra in the optical and infrared with an application to VLT/X-Shooter spectr

    CERN Document Server

    Rudolf, N; Schneider, P C; Schmitt, J H M M

    2016-01-01

    Earth's atmosphere imprints a large number of telluric absorption and emission lines on astronomical spectra, especially in the near infrared, that need to be removed before analysing the affected wavelength regions. These lines are typically removed by comparison to A- or B-type stars used as telluric standards that themselves have strong hydrogen lines, which complicates the removal of telluric lines. We have developed a method to circumvent that problem. For our IDL software package tellrem we used a recent approach to model telluric absorption features with the line-by-line radiative transfer model (LBLRTM). The broad wavelength coverage of the X-Shooter at VLT allows us to expand their technique by determining the abundances of the most important telluric molecules H2O, O2, CO2, and CH4 from sufficiently isolated line groups. For individual observations we construct a telluric absorption model for most of the spectral range that is used to remove the telluric absorption from the object spectrum. We remov...

  14. Application of Multivariate Strategies to the Classification of Pharmaceutical Excipient Manufacturers Based on Near-Infrared (NIR) Spectra.

    Science.gov (United States)

    Wang, Ting; Ibrahim, Ahmed; Potts, Alan R; Hoag, Stephen W

    2015-11-01

    Using partial least square discriminate analysis (PLSDA), we studied the spectroscopic differences between the commonly used filler-binder microcrystalline cellulose (MCC) from five manufactures. These samples had subtle differences in the chemical and physical properties, which are often the cause of differences in excipient performance. Studying these differences allowed us to build and validate a model to classify five manufacturers of MCC using near-infrared (NIR) spectra. The sample training set includes 39 MCC samples collected from five manufactures with regions spanning the United States of America, Japan, Taiwan, Germany, and Brazil. The samples from individual manufacturers include diverse grades that differ in moisture content, particle size, and bulk density. Optimized pretreatment methods were identified as standard normal variate normalization, followed by Savitzky-Golay second derivative, mean centering, and orthogonal signal correction. The model was optimized with cross-validation and validated with an independent sample set comprising nine samples collected from those five manufacturers. The results showed that none of the samples in the independent validation set was misclassified. The score and loading plots revealed that the differences in content of oxidized cellulose group, water content and states, hydrogen bonding, and degree of polymerization of the MCC samples are responsible for the class differentiation. Permutation test demonstrated that the outcome of the PLSDA model was significantly different from that of the randomly generated model. The advantages and limitations of the method in this type of application were discussed.

  15. Infrared vibration-rotation spectra of the ClO radical using tunable diode laser spectroscopy. [ozone destruction in stratosphere

    Science.gov (United States)

    Rogowski, R. S.; Bair, C. H.; Wade, W. R.; Hoell, J. M.; Copeland, G. E.

    1978-01-01

    Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.

  16. Mid-infrared reflectlance spectra (2.3-22 micions) of sulfur, gold, KBr, MgO, and halon

    Science.gov (United States)

    Nash, D. B.

    1986-01-01

    Biconical diffuse reflectance spectra in the mid-infrared are presented for powder and other solid forms of sulfur, gold, potassium bromide, magnesium oxide, and halon. Comparisons are made with previously published results of other investigators, and recommendations are made regarding the relative usefulnees of these materials as reflectance standards in the mid-IR. Sulfur has strong intrinsic bands at wavelengths greater than 7 microns that must be taken into account for its use as a reflectance standard. Some sulfur samples have hydrocarbon contaminants and in powder form may have adsorbed water, both of which produce bands in the 3-4-micron region. Potassium bromide has several weak intrinsic bands and is very sensitive to adsorbed water contamination; otherwise it is a good IR reference material. Magnesium oxide and halon have major bands structure and low reflectivity at wavelengths greater than 2.6 microns and thus are unsuitable as reference materials in the mid-IR. Vapor-deposited gold on fine sandpaper (600 grit) is very bright, spectrally flat, and fairly diffuse, so it is the superior material (of those examined) for reflectance reference material throughout the IR. Fine gold powder, on the other hand, is much less bright than evaporated gold, and its reflectivity at wavelengths greater than its particle size is highly sensitive to particle packing density.

  17. Infrared spectra of methyl-, and nitrogen-modified void coronene; modeling a carrier of interstellar polycyclic aromatic hydrocarbon

    CERN Document Server

    Ota, Norio

    2015-01-01

    Void induced coronene C23H12++ was suggested to be a possible carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), which shows unique molecular structure with carbon two pentagons connected with five hexagons. Well observed astronomical infrared spectrum from 3-15 micron could be almost reproduced based on density functional theory. However, there remain several discrepancies with observed spectra, especially on 11-15 micron band weaker intensity. Observed 11.2 micron intensity is comparable to 7.6-7.8 micron one. Methyl-modified molecule C24H14++ revealed that calculated peak height of 11.4 micron show fairly large intensity up to 70-90% compared with that of 7.6-7.8 micron band. Also, nitrogen atom was substituted to peripheral C-H site of void coronene to be C22H11N1++. Pentagon site substituted case show 60% peak height. This molecule also reproduced well 12-15 micron peak position and relative intensity. Vibration mode analysis demonstrated that 11.3 micron mode comes from C-H ou...

  18. Discovery of Rubidium, Cadmium, and Germanium Emission Lines in the Near-Infrared Spectra of Planetary Nebulae

    CERN Document Server

    Sterling, N C; Kaplan, Kyle F; Bautista, Manuel

    2016-01-01

    We identify [Rb IV] 1.5973 and [Cd IV] 1.7204 micron emission lines in high-resolution (R=40,000) near-infrared spectra of the planetary nebulae (PNe) NGC 7027 and IC 5117, obtained with the IGRINS spectrometer on the 2.7-m telescope at McDonald Observatory. We also identify [Ge VI] 2.1930 $\\mu$m in NGC 7027. Alternate identifications for these features are ruled out based on the absence of other multiplet members and/or transitions with the same upper levels. Ge, Rb, and Cd can be enriched in PNe by s-process nucleosynthesis during the asymptotic giant branch (AGB) stage of evolution. To determine ionic abundances, we calculate [Rb IV] collision strengths and use approximations for those of [Cd IV] and [Ge VI]. Our identification of [Rb IV] 1.5973 $\\mu$m is supported by the agreement between Rb3+/H+ abundances found from this line and the 5759.55 A feature in NGC 7027. Elemental Rb, Cd, and Ge abundances are derived with ionization corrections based on similarities in ionization potential ranges between the ...

  19. SU-E-I-76: Matching Primary and Scattered X-Ray Spectra for Use in Calculating the Diagnostic Radiation Index of Protection

    Energy Technology Data Exchange (ETDEWEB)

    Pasciak, A [University of Tennessee Medical Center, Knoxville, TN (United States); Jones, A [MD Anderson Cancer Center, Houston, TX (United States); Wagner, L [UT Medical School, Houston, TX (United States)

    2014-06-01

    Purpose: Lightweight lead-free or lead-composite protective garments exploit k-edge interactions to attenuate scattered X-rays. Manufacturers specify the protective value of garments in terms of lead equivalence at a single kVp. This is inadequate, as the protection provided by such garments varies with radiation quality in different use conditions. We present a method for matching scattered X-ray spectra to primary X-ray spectra. The resulting primary spectra can be used to measure penetration through protective garments, and such measurements can be weighted and summed to determine a Diagnostic Radiation Index for Protection (DRIP). Methods: Scattered X-ray spectra from fluoroscopic procedures were modeled using Monte Carlo techniques in MCNP-X 2.7. Data on imaging geometry, operator position, patient size, and primary beam spectra were gathered from clinical fluoroscopy procedures. These data were used to generate scattered X-ray spectra resulting from procedural conditions. Technical factors, including kV and added filtration, that yielded primary X-ray spectra that optimally matched the generated scattered X-ray spectra were identified through numerical optimization using a sequential quadratic programming (SQP) algorithm. Results: The primary spectra generated with shape functions matched the relative flux in each bin of the scattered spectra within 5%, and half and quarter-value layers matched within 0.1%. The DRIP for protective garments can be determined by measuring the penetration through protective garments using the matched primary spectra, then calculating a weighted average according to the expected clinical use of the garment. The matched primary spectra are specified in terms of first and second half-value layers in aluminum and acrylic. Conclusion: Lead equivalence is inadequate for completely specifying the protective value of garments. Measuring penetration through a garment using full scatter conditions is very difficult. The primary spectra

  20. Data-driven signal-resolving approaches of infrared spectra to explore the macroscopic and microscopic spatial distribution of organic and inorganic compounds in plant.

    Science.gov (United States)

    Chen, Jian-bo; Sun, Su-qin; Zhou, Qun

    2015-07-01

    The nondestructive and label-free infrared (IR) spectroscopy is a direct tool to characterize the spatial distribution of organic and inorganic compounds in plant. Since plant samples are usually complex mixtures, signal-resolving methods are necessary to find the spectral features of compounds of interest in the signal-overlapped IR spectra. In this research, two approaches using existing data-driven signal-resolving methods are proposed to interpret the IR spectra of plant samples. If the number of spectra is small, "tri-step identification" can enhance the spectral resolution to separate and identify the overlapped bands. First, the envelope bands of the original spectrum are interpreted according to the spectra-structure correlations. Then the spectrum is differentiated to resolve the underlying peaks in each envelope band. Finally, two-dimensional correlation spectroscopy is used to enhance the spectral resolution further. For a large number of spectra, "tri-step decomposition" can resolve the spectra by multivariate methods to obtain the structural and semi-quantitative information about the chemical components. Principal component analysis is used first to explore the existing signal types without any prior knowledge. Then the spectra are decomposed by self-modeling curve resolution methods to estimate the spectra and contents of significant chemical components. At last, targeted methods such as partial least squares target can explore the content profiles of specific components sensitively. As an example, the macroscopic and microscopic distribution of eugenol and calcium oxalate in the bud of clove is studied.

  1. Hydrological modelling of the Mara River Basin, Kenya: Application of the Normalised Difference Infrared Index (NDII)

    Science.gov (United States)

    Hulsman, Petra; Savenije, Hubert; Bogaard, Thom

    2017-04-01

    In hydrology and water resources management, precipitation and discharge are the main time series for hydrological modelling. However, in African river catchments, the quantity and quality of the available precipitation stations and discharge measurements are unfortunately often inadequate for reliable hydrological modelling. To cope with these uncertainties, this study proposes to calibrate on water levels and to constrain the model using the Normalised Difference Infrared Index (NDII) as a proxy for root zone moisture stress. With the NDII, the leaf water content can be monitored. Previous studies related the NDII to the equivalent water thickness (EWT) of leaves, which is used to determine the vegetation water content (VWC). As the water content in the leaves is related to the water content in the root zone, the NDII can also be used as indicator of the soil moisture content in the root zone. In previous studies it was found that the root zone moisture content is exponentially correlated to the NDII during periods of moisture stress. In this study, the semi-distributed rainfall runoff model FLEX-Topo has been applied to the Mara River Basin. In this model seven sub-basins are distinguished and four hydrological response units with each a unique model structure based on the expected dominant flow processes. To calibrate the model, the water levels have been back-calculated from modelled discharges, using cross-section data and the Strickler formula calibrating parameter 'k•s1/2', and compared to measured water levels. In addition, the correlation between the NDII and root zone moisture content has been analysed for this river basin for each sub-catchment and hydrological response unit. Also, the application of the NDII as model constraint or for calibration has been analysed.

  2. Infrared complex refractive index of astrophysical ices exposed to cosmic rays simulated in the laboratory

    Science.gov (United States)

    Rocha, W. R. M.; Pilling, S.; de Barros, A. L. F.; Andrade, D. P. P.; Rothard, H.; Boduch, P.

    2017-01-01

    In the dense and cold regions of the interstellar medium, molecules can be adsorbed on to dust grains to form ice mantles. Once formed, these can be processed by ionizing radiation coming from the stellar or interstellar medium, leading to the formation of several new molecules in the ice. Among the different types of ionizing radiation, cosmic rays play an important role in solid-phase chemistry because of the large amount of energy deposited in the ices. The physicochemical changes induced by the energetic processing of astrophysical ices are recorded in a intrinsic parameter of the matter called the complex refractive index. In this paper, for the first time, we present a catalogue containing 39 complex refractive indices (n, k) in the infrared from 5000 to 600 cm-1 (2.0-16.6 μm) for 13 different water-containing ices processed in the laboratory by cosmic ray analogues. The calculation was performed using the NKABS - an acronym of the determination of N and K from absorbance data - code,which employs the Lambert-Beer and Kramers-Kronig equations to calculate the values of n and k. The results are also available at the following web site: http://www1.univap.br/gaa/nkabs-database/data.htm. As a test case, H2O:NH3:CO2:CH4 ice was employed in a radiative transfer simulation of a protoplanetary disc to show that these data are indispensable to reproduce the spectrum of ices containing young stellar objects.

  3. Variability of the infrared complex refractive index of African mineral dust: experimental estimation and implications for radiative transfer and satellite remote sensing

    Directory of Open Access Journals (Sweden)

    C. Di Biagio

    2014-04-01

    Full Text Available Experimental estimations of the infrared refractive index of African mineral dust have been retrieved from laboratory measurements of particle transmission spectra in the wavelength range 2.5–25 μm. Five dust samples collected at Banizoumbou (Niger and Tamanrasset (Algeria during dust events originated from different Western Saharan and Sahelian areas have been investigated. The obtained real (n and imaginary (k parts of the refractive index for the different dust cases vary in the range 1.1–2.7 and 0.05–1.0, respectively, and appear to be strongly sensitive to the mineralogical composition of the particles, especially in the 8–12 μm and 17–25 μm spectral intervals. Dust absorption is controlled mainly by clays, and, in minor fraction, by quartz and Ca-rich minerals. Size distribution, and the coarse fraction in particular, plays also a role in determining the refractive index. Significant differences are obtained when comparing our results with existing experimental estimations available in the literature, and with the values of the OPAC (Optical Properties of Aerosols and Clouds database. The different datasets appear comparable in magnitude, with our values of n and k falling in the range of variability of past studies. However, literature data fail in accurately reproducing the spectral signatures of main minerals, in particular clays, and they significantly overestimate the contribution of quartz. We also found that the real and the imaginary parts of the refractive index from part of literature studies do not verify Kramers–Kronig relations, thus resulting theoretically incorrect. The comparison between our results, from Western Africa, and literature data, from different locations in Europe, Africa, and the Caribbean, nonetheless, confirms the expected large variability of the infrared refractive index of dust, thus highlighting the necessity for an extended systematic investigation. Aerosol intensive optical properties

  4. Non-intrusive measurement of emission indices. A new approach to the evaluation of infrared spectra emitted by aircraft engine exhaust gases

    Energy Technology Data Exchange (ETDEWEB)

    Lindermeir, E.; Haschberger, P.; Tank, V. [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Wessling (Germany). Inst. fuer Optoelektronik

    1997-12-31

    A non-intrusive method is used to determine the emission indices of a research aircraft`s engine in-flight. The principle is based on the Fourier Transform Infrared Spectrometer MIROR which was specifically designed and built for operation aboard aircrafts. This device measures the spectrum of the infrared radiation emitted by the hot exhaust gas under cruise conditions. From these spectra mixing ratios and emission indices can be derived. An extension to previously applied evaluation schemes is proposed: Whereas formerly the plume was assumed a homogeneous layer of gas, temperature and concentration profiles are now introduced to the evaluation procedure. (author) 5 refs.

  5. Quantitative analysis of the hydration of lithium salts in water using multivariate curve resolution of near-infrared spectra

    Energy Technology Data Exchange (ETDEWEB)

    Barba, M. Isabel [Group of Research in Applied Thermal Engineering-CREVER, Mechanical Engineering Dept. (Spain); Larrechi, M. Soledad, E-mail: mariasoledad.larrechi@urv.cat [Analytical and Organic Chemistry Dept., Universitat Rovira i Virgili, Tarragona (Spain); Coronas, Alberto [Group of Research in Applied Thermal Engineering-CREVER, Mechanical Engineering Dept. (Spain)

    2016-05-05

    The hydration process of lithium iodide, lithium bromide, lithium chloride and lithium nitrate in water was analyzed quantitatively by applying multivariate curve resolution alternating least squares (MCR-ALS) to their near infrared spectra recorded between 850 nm and 1100 nm. The experiments were carried out using solutions with a salt mass fraction between 0% and 72% for lithium bromide, between 0% and 67% for lithium nitrate and between 0% and 62% for lithium chloride and lithium iodide at 323.15 K, 333.15 K, 343.15 K and 353.15 K, respectively. Three factors were determined for lithium bromide and lithium iodide and two factors for the lithium chloride and lithium nitrate by singular value decomposition (SVD) of their spectral data matrices. These factors are associated with various chemical environments in which there are aqueous clusters containing the ions of the salts and non-coordinated water molecules. Spectra and concentration profiles of non-coordinated water and cluster aqueous were retrieved by MCR-ALS. The amount of water involved in the process of hydration of the various salts was quantified. The results show that the water absorption capacity increases in the following order LiI < LiBr < LiNO{sub 3} < LiCl. The salt concentration at which there is no free water in the medium was calculated at each one of the temperatures considered. The values ranged between 62.6 and 65.1% for LiBr, 45.5–48.3% for LiCl, 60.4–61.2% for LiI and 60.3–63.7% for LiNO{sub 3}. These values are an initial approach to determining the concentration as from which crystal formation is favored. - Highlights: • Quantitative analysis of the hydration of lithium salts in water. • The absorption capacity of the electrolytes in function of the salt is evaluated. • The lithium salt concentration is estimated when the crystal formation is favored.

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

    Science.gov (United States)

    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.

  7. Infrared Spectra of the 1-CHLOROMETHYL-1-METHYLALLYL and 1-CHLOROMETHYL-2-METHYLALLYL Radicals Isolated in Solid Para-Hydrogen

    Science.gov (United States)

    Amicangelo, Jay C.; Lee, Yuan-Pern

    2017-06-01

    The reaction of chlorine atoms (Cl) with isoprene (C_5H_8) in solid para-hydrogen (p-H_2) matrices at 3.2 K has been studied using infrared spectroscopy. Mixtures of C_5H_8 and Cl_2 were co-deposited in p-H_2 at 3.2 K, followed by irradiation at 365 nm to cause the photodissociation of Cl_2 and the subsequent reaction of Cl atoms with C_5H_8. Upon 365 nm photolysis, a series of new lines appeared in the infrared spectrum, with the strongest appearing at 807.8 and 796.7 \\wn. To determine the grouping of lines to distinct chemical species, secondary photolysis was performed using a low-pressure Hg lamp in combination with various filters. Based on the secondary photolysis behavior, it was determined that the majority of the new lines belong to two distinct chemical species, designated as set A (3047.2, 1482.2, 1459.5, 1396.6, 1349.6, 1268.2, 1237.9, 1170.3, 1108.8, 807.8, 754.1, 605.6, 526.9, 472.7 \\wn) and set B (3112.7, 1487.6, 1382.6, 1257.7, 1229.1, 1034.8, 975.8, 942.4, 796.7, 667.9, 569.7 \\wn). The most likely reactions to occur between Cl and C_5H_8 under the low temperature conditions in solid p-H_2 are the addition of the Cl atom to the four distinct alkene carbon atoms to produce the corresponding chlorine atom addition radicals (ClC_5H_8). Quantum-chemical calculations were performed at the B3PW91/6-311++G(2d,2p) level of theory for the four possible ClC_5H_8 radicals in order to determine the relative energetics and the predicted harmonic vibrational spectra for each radical. The calculations predict that the addition of Cl to each of the four carbons is exothermic, with relative energies of 0.0, 74.5, 67.4, and 7.9 kJ/mol for the addition to carbons 1 - 4, respectively. When the lines of set A and B are compared to the scaled harmonic vibrational spectra for all four of the possible Cl addition radicals, it is found that the best agreement for set A is with the radical produced by the addition to carbon 4 (1-chloromethyl-2-methylallyl radical) and the

  8. Infrared and NMR spectra, tautomerism, vibrational assignment, normal coordinate analysis, and quantum mechanical calculations of 4-amino-5-pyrimidinecarbonitrile.

    Science.gov (United States)

    Afifi, Mahmoud S; Farag, Rabei S; Shaaban, Ibrahim A; Wilson, Lee D; Zoghaib, Wajdi M; Mohamed, Tarek A

    2013-07-01

    The infrared (4000-200 cm(-1)) spectrum for 4-amino-5-pyrimidinecarbonitrile (APC, C5H4N4) was acquired in the solid phase. In addition, the (1)H and (13)C NMR spectra of APC were obtained in DMSO-d6 along with its mass spectrum. Initially, six isomers were hypothesized and then investigated by means of DFT/B3LYP and MP2(full) quantum mechanical calculations using a 6-31G(d) basis set. Moreover, the (1)H and (13)C NMR chemical shifts were predicted using a GIAO approximation at the 6-311+G(d,p) basis set and the B3LYP method with (and without) solvent effects using PCM method. The correlation coefficients showed good agreement between the experimental/theoretical chemical shift values of amino tautomers (1 and 2) rather than the eliminated imino tautomers (3-6), in agreement with the current quantum mechanical calculations. Structures 3-6 are less stable than the amino tautomers (1 and 2) by about 5206-8673 cm(-1) (62.3-103.7 kJ/mol). The MP2(full)/6-31G(d) computational results favor the amino structure 1 with a pyramidal NH2 moiety and calculated real vibrational frequencies, however; structure 2 is considered a transition state owing to the calculated imaginary frequency. It is worth mentioning that, the calculated structural parameters suggest a strong conjugation between the amino nitrogen and pyrimidine ring. Aided by frequency calculations, normal coordinate analysis, force constants and potential energy distributions (PEDs), a complete vibrational assignment for the observed bands is proposed herein. Finally, NH2 internal rotation barriers for the stable non-planar isomer (1) were carried out using MP2(full)/6-31G(d) optimized structural parameters. Our results are discussed herein and compared to structural parameters for similar molecules whenever appropriate.

  9. Microwave and infrared spectra, adjusted r0 structural parameters, conformational stabilities, vibrational assignments, and theoretical calculations of cyclobutylcarboxylic acid chloride.

    Science.gov (United States)

    Klaassen, Joshua J; Darkhalil, Ikhlas D; Deodhar, Bhushan S; Gounev, Todor K; Gurusinghe, Ranil M; Tubergen, Michael J; Groner, Peter; Durig, James R

    2013-08-01

    The FT-microwave spectrum of cyclobutylcarboxylic acid chloride, c-C4H7C(O)Cl, has been recorded and 153 transitions for the (35)Cl and (37)Cl isotopologues have been assigned for the gauche-equatorial (g-Eq) conformation. The ground state rotational constants were determined for (35)Cl [(37)Cl]: A = 4349.8429(25) [4322.0555(56)] MHz, B = 1414.8032(25) [1384.5058(25)] MHz, and C = 1148.2411(25) [1126.3546(25)] MHz. From these rotational constants and ab initio predicted parameters, adjusted r0 parameters are reported with distances (Å) rCα-C = 1.491(4), rC═O = 1.193(3), rCα-Cβ = 1.553(4), rCα-Cβ' = 1.540(4), rCγ-Cβ = 1.547(4), rCγ-Cβ' = 1.546(4), rC-Cl = 1.801(3) and angles (deg) τCγCβCβ'Cα = 30.9(5). Variable temperature (-70 to -100 °C) infrared spectra (4000 to 400 cm(-1)) were recorded in liquid xenon and the g-Eq conformer was determined the most stable form, with enthalpy differences of 91 ± 9 cm(-1) (1.09 ± 0.11 kJ/mol) for the gauche-axial (g-Ax) form and 173 ± 17 cm(-1) (2.07 ± 0.20 kJ/mol) for the trans-equatorial (t-Eq) conformer. The relative amounts at ambient temperature are 54% g-Eq, 35 ± 1% g-Ax, and 12 ± 1% t-Eq forms. Vibrational assignments have been provided for the three conformers and theoretical calculations were carried out. The results are discussed and compared to corresponding properties of related molecules.

  10. Comparing the Normalized Difference Infrared Index (NDII) with root zone storage in a lumped conceptual model

    Science.gov (United States)

    Sriwongsitanon, Nutchanart; Gao, Hongkai; Savenije, Hubert H. G.; Maekan, Ekkarin; Saengsawang, Sirikanya; Thianpopirug, Sansarith

    2016-08-01

    With remote sensing we can readily observe the Earth's surface, but direct observation of the sub-surface remains a challenge. In hydrology, but also in related disciplines such as agricultural and atmospheric sciences, knowledge of the dynamics of soil moisture in the root zone of vegetation is essential, as this part of the vadose zone is the core component controlling the partitioning of water into evaporative fluxes, drainage, recharge, and runoff. In this paper, we compared the catchment-scale soil moisture content in the root zone of vegetation, computed by a lumped conceptual model, with the remotely sensed Normalized Difference Infrared Index (NDII) in the Upper Ping River basin (UPRB) in northern Thailand. The NDII is widely used to monitor the equivalent water thickness (EWT) of leaves and canopy. Satellite data from the Moderate Resolution Imaging Spectroradiometer (MODIS) were used to determine the NDII over an 8-day period, covering the study area from 2001 to 2013. The results show that NDII values decrease sharply at the end of the wet season in October and reach lowest values near the end of the dry season in March. The values then increase abruptly after rains have started, but vary in an insignificant manner from the middle to the late rainy season. This paper investigates if the NDII can be used as a proxy for moisture deficit and hence for the amount of moisture stored in the root zone of vegetation, which is a crucial component of hydrological models. During periods of moisture stress, the 8-day average NDII values were found to correlate well with the 8-day average soil moisture content (Su) simulated by the lumped conceptual hydrological rainfall-runoff model FLEX for eight sub-catchments in the Upper Ping basin. Even the deseasonalized Su and NDII (after subtracting the dominant seasonal signal) showed good correlation during periods of moisture stress. The results illustrate the potential of the NDII as a proxy for catchment-scale root zone

  11. Spectral distribution of infrared synchrotron radiation by an insertion device and its edges: A comparison between experimental and simulated spectra

    Science.gov (United States)

    Roy; Guidi Cestelli M; Nucara; Marcouille; Calvani; Giura; Paolone; Mathis; Gerschel

    2000-01-17

    The first measurements of the spectral distribution of infrared radiation emitted by an undulator are reported. They are compared with calculations including both velocity and acceleration terms. Measurements have been performed at the beam line SIRLOIN (Spectroscopie en InfraRouge Lointain). The agreement between the observations and this first exact numerical solution shows that the inclusion of the velocity term in the submillimeter frequency range is necessary. Moreover, structures due to undulator edges are observed in the far infrared and mid-infrared range, while the interference pattern due to redshifted harmonics of the undulator is dominating in the mid-infrared to near infrared.

  12. Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion.

    Science.gov (United States)

    Todorov, Petar D; Jenneskens, Leonardus W; van Lenthe, Joop H

    2010-01-21

    The molecular geometry and the normal modes properties of coronene are investigated by means of DFT(B3LYP) and restricted/Hartree-Fock calculations utilizing basis sets of triple zeta+polarization quality. The interpretation of the infrared and Raman spectra of coronene, especially in solid state, is critically revised. The phantom bands in the solid state, previously not understood, are readily assigned after considering a minute out-of-plane molecular distortion from D(6h) to C(2h).

  13. The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

    Science.gov (United States)

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

    2016-08-01

    The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

  14. Deriving the extinction to young stellar objects using [FeII] near-infrared emission lines. Prescriptions from GIANO high-resolution spectra

    CERN Document Server

    Pecchioli, Tommaso; Massi, Fabrizio; Oliva, Ernesto

    2016-01-01

    The near-infrared emission lines of Fe$^{+}$ at 1.257, 1.321, and 1.644 $\\mu$m share the same upper level; their ratios can then be exploited to derive the extinction to a line emitting region once the relevant spontaneous emission coefficients are known. This is commonly done, normally from low-resolution spectra, in observations of shocked gas from jets driven by Young Stellar Objects. In this paper we review this method, provide the relevant equations, and test it by analyzing high-resolution ($R \\sim 50000$) near-infrared spectra oftwo young stars, namely the Herbig Be star HD 200775 and the Be star V1478 Cyg, which exhibit intense emission lines. The spectra were obtained with the new GIANO echelle spectrograph at the Telescopio Nazionale Galileo. Notably, the high-resolution spectra allowed checking the effects of overlapping telluric absorption lines. A set of various determinations of the Einstein coefficients are compared to show how much the available computations affect extinction derivation. The m...

  15. Multivariate analysis of electron detachment dissociation and infrared multiphoton dissociation mass spectra of heparan sulfate tetrasaccharides differing only in hexuronic acid stereochemistry.

    Science.gov (United States)

    Oh, Han Bin; Leach, Franklin E; Arungundram, Sailaja; Al-Mafraji, Kanar; Venot, Andre; Boons, Geert-Jan; Amster, I Jonathan

    2011-03-01

    The structural characterization of glycosaminoglycan (GAG) carbohydrates by mass spectrometry has been a long-standing analytical challenge due to the inherent heterogeneity of these biomolecules, specifically polydispersity, variability in sulfation, and hexuronic acid stereochemistry. Recent advances in tandem mass spectrometry methods employing threshold and electron-based ion activation have resulted in the ability to determine the location of the labile sulfate modification as well as assign the stereochemistry of hexuronic acid residues. To facilitate the analysis of complex electron detachment dissociation (EDD) spectra, principal component analysis (PCA) is employed to differentiate the hexuronic acid stereochemistry of four synthetic GAG epimers whose EDD spectra are nearly identical upon visual inspection. For comparison, PCA is also applied to infrared multiphoton dissociation spectra (IRMPD) of the examined epimers. To assess the applicability of multivariate methods in GAG mixture analysis, PCA is utilized to identify the relative content of two epimers in a binary mixture.

  16. Quantitative Infrared Absorption Spectra and Vibrational Assignments of Crotonaldehyde and Methyl Vinyl Ketone Using Gas-Phase Mid-Infrared, Far-Infrared, and Liquid Raman Spectra: s-cis vs s-trans Composition Confirmed via Temperature Studies and ab Initio Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lindenmaier, Rodica; Williams, Stephen D.; Sams, Robert L.; Johnson, Timothy J.

    2016-12-16

    Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm-1 range. Vibrational assignments of all fundamental modes are made for both molecules based on far- and mid-infrared vapor-phase spectra, liquid Raman spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (W1BD). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-trans conformer, but a few appear to be uniquely associated the s-cis conformer, notably ν16c at 730.90 cm-1, which displays a substantial intensity increase with temperature (62% upon going from 5 to 50 oC). The intensity of the corresponding mode of the s-trans conformer decreases with temperature. Under the same conditions, the MVK equilibrium mixture is approximately 69% s-trans conformer and 31% s-cis. W1BD calculations indicate that for MVK this is one of those (rare) cases where there are comparable populations of both conformers, ~doubling the number of observed bands and exacerbating the vibrational assignments. We uniquely assign the bands associated with both the MVK s-cis conformer as well as those of the s-trans, thus completing the vibrational analyses of both conformers from the same set of experimental spectra. Integrated band intensities are reported for both molecules along with global warming potential values. Using the quantitative IR data, potential bands for atmospheric monitoring are also discussed.

  17. An evaluation method of reflectance spectra to be obtained by Hayabusa2 Near-Infrared Spectrometer (NIRS3) based on laboratory measurements of carbonaceous chondrites

    Science.gov (United States)

    Matsuoka, Moe; Nakamura, Tomoki; Osawa, Takahito; Iwata, Takahiro; Kitazato, Kohei; Abe, Masanao; Nakauchi, Yusuke; Arai, Takehiko; Komatsu, Mutsumi; Hiroi, Takahiro; Imae, Naoya; Yamaguchi, Akira; Kojima, Hideyasu

    2017-09-01

    We conducted ground-based performance evaluation tests of the Near-Infrared Spectrometer (NIRS3) onboard Hayabusa2 spacecraft in November 2013 and from April to May 2014 and established a method for evaluating its measured reflectance spectra. Reflectance spectra of nine powdered carbonaceous chondrite samples were measured by both NIRS3 and a Fourier transform infrared (FT-IR) spectrometer. We have established two methods for correcting the NIRS3 data by comparing them with the corresponding FT-IR data because raw data obtained by NIRS3 underwent spectral distortion caused by systematic offsets in sensitivity of individual pixels. The corrected NIRS3 spectra of carbonaceous chondrite samples are comparable with their FT-IR spectra. The depth of each band component D λ is defined for each wavelength λ (μm) to characterize the absorption bands in NIRS3 spectra. It is suggested that the relationship between the D 2.72/ D 2.79 ratio and the D 2.76/ D 2.90 ratio would be useful for estimating the degree of heating of the asteroid surface, if contributions of terrestrial adsorbed water on D 2.79 and D 2.90 are properly corrected. The degrees of heating and space weathering are also comprehensively evaluated by the relationship between D 2.90 and the D 2.76/ D 2.90 ratio. Reflectance spectra of asteroid Ryugu, the target asteroid of Hayabusa2, to be recorded by the NIRS3 instrument are expected to reveal the characteristics of the surface materials by using the evaluation technique proposed in this paper. Such information will be used for choosing the touchdown points for sampling and also for investigating the distribution of the materials similar to the returned samples on Ryugu.[Figure not available: see fulltext.

  18. Detection of Internal Leaf Structure Deterioration Using a New Spectral Ratio Index in the Near-Infrared Shoulder Region

    Institute of Scientific and Technical Information of China (English)

    LIU Liang-yun; HUANG Wen-jiang; PU Rui-liang; WANG Ji-hua

    2014-01-01

    Spectral relfectance in the near-infrared (NIR) shoulder (750-900 nm) region is affected by internal leaf structure, but it has rarely been investigated. In this study, a dehydration treatment and three paraquat herbicide applications were conducted to explore how spectral relfectance and shape in the NIR shoulder region responded to various stresses. A new spectral ratio index in the NIR shoulder region (NSRI), deifned by a simple ratio of relfectance at 890 nm to relfectance at 780 nm, was proposed for assessing leaf structure deterioration. Firstly, a wavelength-independent increase in spectral relfectance in the NIR shoulder region was observed from the mature leaves with slight dehydration. An increase in spectral slope in the NIR shoulder would be expected only when water stress developed sufifciently to cause severe leaf dehydration resulting in an alteration in cell structure. Secondly, the alteration of leaf cell structure caused by Paraquat herbicide applications resulted in a wavelength-dependent variation of spectral relfectance in the NIR shoulder region. The NSRI in the NIR shoulder region increased signiifcantly under an herbicide application. Although the dehydration process also occurred with the herbicide injury, NSRI is more sensitive to herbicide injury than the water-related indices (water index and normalized difference water index) and normalized difference vegetation index. Finally, the sensitivity of NSRI to stripe rust in winter wheat was examined, yielding a determination coefifcient of 0.61, which is more signiifcant than normalized difference vegetation index (NDVI), water index (WI) and normalized difference water index (NDWI), with a determination coefifcient of 0.45, 0.36 and 0.13, respectively. In this study, all experimental results demonstrated that NSRI will increase with internal leaf structure deterioration, and it is also a sensitive spectral index for herbicide injury or stripe rust in winter wheat.

  19. Type IIb supernova SN 2011dh: Spectra and photometry from the ultraviolet to the near-infrared

    Energy Technology Data Exchange (ETDEWEB)

    Marion, G. H.; Kirshner, Robert P.; Foley, Ryan J.; Berlind, Perry; Bieryla, Allyson; Calkins, Michael L.; Challis, Peter; Chornock, Ryan; Esquerdo, Gilbert A.; Falco, Emilio E.; Friedman, Andrew S. [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States); Vinko, Jozsef [University of Texas at Austin, 1 University Station C1400, Austin, TX 78712-0259 (United States); Bloom, Joshua S. [Department of Astronomy, University of California, Berkeley, CA 94720-3411 (United States); Chevalier, Roger A. [Astronomy Department, University of Virginia, Charlottesville, VA 22904 (United States); Culliton, Chris; Curtis, Jason L. [Department of Astronomy and Astrophysics, Pennsylvania State University, 525 Davey Laboratory, University Park, PA 16802 (United States); Everett, Mark E. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); France, Kevin [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309 (United States); Fransson, Claes [Department of Astronomy, The Oskar Klein Centre, Stockholm University, S-106 91 Stockholm (Sweden); Garnavich, Peter, E-mail: gmarion@cfa.harvard.edu [Department of Physics, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46556 (United States); and others

    2014-02-01

    We report spectroscopic and photometric observations of the Type IIb SN 2011dh obtained between 4 and 34 days after the estimated date of explosion (May 31.5 UT). The data cover a wide wavelength range from 2000 Å in the ultraviolet (UV) to 2.4 μm in the near-infrared (NIR). Optical spectra provide line profiles and velocity measurements of H I, He I, Ca II, and Fe II that trace the composition and kinematics of the supernova (SN). NIR spectra show that helium is present in the atmosphere as early as 11 days after the explosion. A UV spectrum obtained with the Space Telescope Imaging Spectrograph reveals that the UV flux for SN 2011dh is low compared to other SN IIb. Modeling the spectrum with SYNOW suggests that the UV deficit is due to line blanketing from Ti II and Co II. The H I and He I velocities in SN 2011dh are separated by about 4000 km s{sup –1} at all phases. A velocity gap is consistent with models for a preexplosion structure in which a hydrogen-rich shell surrounds the progenitor. We estimate that the H shell of SN 2011dh is ≈8 times less massive than the shell of SN 1993J and ≈3 times more massive than the shell of SN 2008ax. Light curves (LCs) for 12 passbands are presented: UVW2, UVM2, UVW1, U, u', B, V, r', i', J, H, and K{sub s} . In the B band, SN 2011dh reached peak brightness of 13.17 mag at 20.0 ± 0.5 after the explosion. The maximum bolometric luminosity of 1.8 ± 0.2 × 10{sup 42} erg s{sup –1} occurred ≈22 days after the explosion. NIR emission provides more than 30% of the total bolometric flux at the beginning of our observations, and the NIR contribution increases to nearly 50% of the total by day 34. The UV produces 16% of the total flux on day 4, 5% on day 9, and 1% on day 34. We compare the bolometric LCs of SN 2011dh, SN 2008ax, and SN 1993J. The LC are very different for the first 12 days after the explosions, but all three SN IIb display similar peak luminosities, times of peak, decline rates, and

  20. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    Science.gov (United States)

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  1. Analysis of torsional spectra of molecules with two internal C/3v/ rotors. III - Far-infrared and gas phase Raman spectra of dimethylamine-d0, -d3, and -d6

    Science.gov (United States)

    Durig, J. R.; Griffin, M. G.; Groner, P.

    1977-01-01

    The Raman spectra of gaseous dimethylamine-d0, -d3, and -d6 have been recorded between 0 and 4000/cm. The far-infrared spectra have been recorded between 300 and 100/cm. Considerable torsional data are reported and used to characterize the torsional potential function based on a semi-rigid model. The average effective V3 for the dimethylamines was found to be 1052 plus or minus 12/cm. The cos-cos coupling term was approximately 15% of the effective V3, whereas the sine-sine coupling term was of an order of magnitude smaller for (CH3)2NH and (CD3)2NH. However, for the mixed isotope the sine-sine term was found to be negligible and the cos-cos about one-half the value obtained for the other two isotopes.

  2. Complex Refractive Index Spectra of CH3NH3PbI3 Perovskite Thin Films Determined by Spectroscopic Ellipsometry and Spectrophotometry.

    Science.gov (United States)

    Löper, Philipp; Stuckelberger, Michael; Niesen, Bjoern; Werner, Jérémie; Filipič, Miha; Moon, Soo-Jin; Yum, Jun-Ho; Topič, Marko; De Wolf, Stefaan; Ballif, Christophe

    2015-01-02

    The complex refractive index (dielectric function) of planar CH3NH3PbI3 thin films at room temperature is investigated by variable angle spectroscopic ellipsometry and spectrophotometry. Knowledge of the complex refractive index is essential for designing photonic devices based on CH3NH3PbI3 thin films such as solar cells, light-emitting diodes, or lasers. Because the directly measured quantities (reflectance, transmittance, and ellipsometric spectra) are inherently affected by multiple reflections, the complex refractive index has to be determined indirectly by fitting a model dielectric function to the experimental spectra. We model the dielectric function according to the Forouhi-Bloomer formulation with oscillators positioned at 1.597, 2.418, and 3.392 eV and achieve excellent agreement with the experimental spectra. Our results agree well with previously reported data of the absorption coefficient and are consistent with Kramers-Kronig transformations. The real part of the refractive index assumes a value of 2.611 at 633 nm, implying that CH3NH3PbI3-based solar cells are ideally suited for the top cell in monolithic silicon-based tandem solar cells.

  3. Spatiotemporal Characterization of Supercontinuum Extending from the Visible to the Mid-Infrared in Multimode Graded-Index Optical Fiber

    CERN Document Server

    Krupa, K; Couderc, V; Fabert, M; Guenard, R; Shalaby, B M; Tonello, A; Barthélémy, A; Pagnoux, D; Leproux, P; Bendahmane, A; Dupiol, R; Millot, G; Wabnitz, S

    2016-01-01

    We experimentally demonstrate that pumping a graded-index multimode fiber with sub-ns pulses from a microchip Nd:YAG laser leads to spectrally flat supercontinuum generation with a uniform bell-shaped spatial beam profile extending from the visible to the mid-infrared at 2500\\,nm. We study the development of the supercontinuum along the multimode fiber by the cut-back method, which permits us to analyze the competition between the Kerr-induced geometric parametric instability and stimulated Raman scattering. We also performed a spectrally resolved temporal analysis of the supercontinuum emission.

  4. Thermal comfort index and infrared temperatures for lambs subjected to different environmental conditions

    Directory of Open Access Journals (Sweden)

    Tiago do Prado Paim

    2014-10-01

    Full Text Available There is an abundance of thermal indices with different input parameters and applicabilities. Infrared thermography is a promising technique for evaluating the response of animals to the environment and differentiating between genetic groups. Thus, the aim of this study was to evaluate superficial body temperatures of lambs from three genetic groups under different environmental conditions, correlating these with thermal comfort indices. Forty lambs (18 males and 22 females from three genetic groups (Santa Inês, Ile de France × Santa Inês and Dorper × Santa Inês were exposed to three climatic conditions: open air, housed and artificial heating. Infrared thermal images were taken weekly at 6h, 12h and 21h at the neck, front flank, rear flank, rump, nose, skull, trunk and eye. Four thermal comfort indices were calculated using environmental measurements including black globe temperature, air humidity and wind speed. Artificial warming, provided by infrared lamps and wind protection, conserved and increased the superficial body temperature of the lambs, thus providing lower daily thermal ranges. Artificial warming did not influence daily weight gain or mortality. Skin temperatures increased along with increases in climatic indices. Again, infrared thermography is a promising technique for evaluating thermal stress conditions and differentiating environments. However, the use of thermal imaging for understanding animal responses to environmental conditions requires further study.

  5. Spectra and concentration profiles throughout the reaction of curing epoxy resins from near-infrared spectroscopy and multivariate curve resolution methods.

    Science.gov (United States)

    Larrechi, M S; Rius, F X

    2004-01-01

    When applied to near-infrared (NIR) data, multivariate curve resolution methods, in particular alternating least squares (ALS), make it possible to calculate the concentration profiles and the spectra of all species involved in the reaction of curing epoxy resins. In this paper, the model reaction between phenyl glicidyl ether and aniline (2:1) was studied at 95 degrees C. A NIR spectrum was recorded every five minutes throughout the eight-hour reaction process. The data display rank deficiency. This problem was overcome by supplying additional information to the system in the form of known spectra of some reactants. The recovered spectra and concentration profiles satisfactorily reproduced the experimental data. In this way, 99.99% of the variance associated with the experimental matrix was reproduced. A value of 0.87% was obtained for lack of fit while the similarity coefficient r between the spectra recovered and the spectra corresponding to the three pure species involved in the reaction were PGE (r = 0.994), aniline (r = 0.994), and tertiary amine (r = 0.999). The maximum and minimum limits associated with the ALS solutions were calculated, which made it possible to limit to a considerable extent the ambiguity that is characteristic of these curve resolution methods.

  6. Vapor Phase Vibrational Spectra for Re(2)O(7) and the Infrared Spectrum of Gaseous HReO(4). Molecular Shapes of Mn(2)O(7), Tc(2)O(7), and Re(2)O(7).

    Science.gov (United States)

    Beattie, I. R.; Gilson, T. R.; Jones, P. J.

    1996-02-28

    The Raman and infrared spectra of gas phase Re(2)O(7) are reported. The experimental vibrational spectra of molecular Tc(2)O(7) and Re(2)O(7) are compared with calculated spectra. The results of these studies agree with a nonlinear M-O-M bridge for Tc(2)O(7) and Re(2)O(7). For infrared intensity calculations, the point charge approximation is used, while for the Raman calculations a combination of bond and atom polarizabilities is adopted. Pure Re(2)O(7) was prepared from rhenium wire, but attempts to prepare it from rhenium powder and oxygen always led to infrared spectra showing serious contamination from a species containing an -OH linkage. Detailed experiments identified this molecule as HReO(4), a unique transition metal analogue of the perhalic acids, and a partial infrared spectrum of this molecule is reported.

  7. Evaluation of Lignocellulosic Biomass Degradation by Combining Mid- and Near-Infrared Spectra by the Outer Product and Selecting Discriminant Wavenumbers Using a Genetic Algorithm.

    Science.gov (United States)

    Rammal, Abbas; Perrin, Eric; Chabbert, Brigitte; Bertrand, Isabelle; Habrant, Anouck; Lecart, Brieuc; Vrabie, Valeriu

    2015-11-01

    Mid-infrared (MIR) and near-infrared (NIR) spectroscopy provide useful information on the molecular composition of biological systems. Because they are sensitive to organic and mineral components, there is a growing interest in these techniques for the development of biomarkers that reflect intrinsic characteristics of plants and their mode of degradation. Due to their complexity and complementary nature, an important challenge is the combining of MIR and NIR information to identify discriminating wavenumbers in each wavenumber region, with the ultimate goal of assessing the biodegradation process of a lignocellulosic biomass at different time scales. This work investigates the potential of using the outer product to combine MIR and NIR spectra to highlight the connections between fundamental molecular vibrations and their combinations and bonds. Because this operation yields high-dimensional spectra, we propose to use a genetic algorithm to select the most discriminant wavenumbers within the degradation process. The results from two lignocellulosic biomasses with different biodegradation kinetics, miscanthus aerial parts and maize roots, confirm that the outer product combination of MIR and NIR spectral information allows a better discrimination of the biodegradation kinetic compared with the simple concatenation of MIR and NIR spectra or with the use of MIR or MIR spectral information separately. We show that the genetic algorithm selects wavenumbers that correspond to principal vibrations of chemical functional groups of compounds that undergo degradation/conversion during the biodegradation of the lignocellulosic biomass.

  8. Refractive index of solutions of human hemoglobin from the near-infrared to the ultraviolet range: Kramers-Kronig analysis.

    Science.gov (United States)

    Sydoruk, Oleksiy; Zhernovaya, Olga; Tuchin, Valery; Douplik, Alexandre

    2012-11-01

    Because direct measurements of the refractive index of hemoglobin over a large wavelength range are challenging, indirect methods deserve particular attention. Among them, the Kramers-Kronig relations are a powerful tool often used to derive the real part of a refractive index from its imaginary part. However, previous attempts to apply the relations to solutions of human hemoglobin have been somewhat controversial, resulting in disagreement between several studies. We show that this controversy can be resolved when careful attention is paid not only to the absorption of hemoglobin but also to the dispersion of the refractive index of the nonabsorbing solvent. We present a Kramers-Kroning analysis taking both contributions into account and compare the results with the data from several studies. Good agreement with experiments is found across the visible and parts of near-infrared and ultraviolet regions. These results reinstate the use of the Kramers-Kronig relations for hemoglobin solutions and provide an additional source of information about their refractive index.

  9. Predicting timothy mineral concentrations, dietary cation-anion difference, and grass tetany index by near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Tremblay, G F; Nie, Z; Bélanger, G; Pelletier, S; Allard, G

    2009-09-01

    The mineral concentration of forage grasses plays a significant role in 2 metabolic disorders in dairy cattle production, namely, hypocalcemia (milk fever) and hypomagnesemia (grass tetany). Risks of occurrence of these 2 metabolic disorders can be evaluated by determining the dietary cation-anion difference (DCAD) and the grass tetany (GT) index of forages and specific rations. The objective of this study was to evaluate the feasibility of predicting timothy (Phleum pratense L.) mineral concentrations of Na, K, Ca, Mg, Cl, S, and P, the DCAD, and the GT index by near-infrared reflectance spectroscopy (NIRS). Timothy samples (n = 1,108) were scanned using NIRS and analyzed for the concentration of 7 mineral elements. Calculations of the DCAD were made using 3 different formulas, and the GT index was also calculated. Samples were divided into calibration (n = 240) and validation (n = 868) sets. The calibration, cross-validation, and prediction for mineral concentrations, the DCAD, and the GT index were performed using modified partial least squares regression. Concentrations of K, Ca, Mg, Cl, and P were successfully predicted with coefficients of determination of prediction (R(P)2) of 0.69 to 0.92 and coefficients of variation of prediction (CV(P)) ranging from 6.6 to 11.4%. The prediction of Na and S concentrations failed, with respective R(P)2 of 0.58 and 0.53 and CV(P) of 82.2 and 12.9%. The 3 calculated DCAD and the GT index were predicted successfully, with R(P)2 >0.90 and CV(P) <20%. Our results confirm the feasibility of using NIRS to predict K, Ca, Mg, and Cl concentrations, as well as the DCAD and the GT index, in timothy.

  10. Nontargeted, Rapid Screening of Extra Virgin Olive Oil Products for Authenticity Using Near-Infrared Spectroscopy in Combination with Conformity Index and Multivariate Statistical Analyses.

    Science.gov (United States)

    Karunathilaka, Sanjeewa R; Kia, Ali-Reza Fardin; Srigley, Cynthia; Chung, Jin Kyu; Mossoba, Magdi M

    2016-10-01

    A rapid tool for evaluating authenticity was developed and applied to the screening of extra virgin olive oil (EVOO) retail products by using Fourier-transform near infrared (FT-NIR) spectroscopy in combination with univariate and multivariate data analysis methods. Using disposable glass tubes, spectra for 62 reference EVOO, 10 edible oil adulterants, 20 blends consisting of EVOO spiked with adulterants, 88 retail EVOO products and other test samples were rapidly measured in the transmission mode without any sample preparation. The univariate conformity index (CI) and the multivariate supervised soft independent modeling of class analogy (SIMCA) classification tool were used to analyze the various olive oil products which were tested for authenticity against a library of reference EVOO. Better discrimination between the authentic EVOO and some commercial EVOO products was observed with SIMCA than with CI analysis. Approximately 61% of all EVOO commercial products were flagged by SIMCA analysis, suggesting that further analysis be performed to identify quality issues and/or potential adulterants. Due to its simplicity and speed, FT-NIR spectroscopy in combination with multivariate data analysis can be used as a complementary tool to conventional official methods of analysis to rapidly flag EVOO products that may not belong to the class of authentic EVOO. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.

  11. Near-Infrared Absorption and Scattering Separated by Extended Inverted Signal Correction (EISC): Analysis of Near-Infrared Transmittance Spectra of Single Wheat Seeds

    DEFF Research Database (Denmark)

    Pedersen, Dorthe Kjær; Martens, Harald; Engelsen, Søren Balling

    2002-01-01

    A new extended method for separating, e.g., scattering from absorbance in spectroscopic measurements, extended inverted signal correction (EISC), is presented and compared to multiplicative signal correction (MSC) and existing modiŽ cations of this. EISC preprocessing is applied to near-infrared...

  12. [Apply fourier transform infrared spectra coupled with two-dimensional correlation analysis to study the evolution of humic acids during composting].

    Science.gov (United States)

    Bu, Gui-jun; Yu, Jing; Di, Hui-hui; Luo, Shi-jia; Zhou, Da-zhai; Xiao, Qiang

    2015-02-01

    The composition and structure of humic acids formed during composting play an important influence on the quality and mature of compost. In order to explore the composition and evolution mechanism, municipal solid wastes were collected to compost and humic and fulvic acids were obtained from these composted municipal solid wastes. Furthermore, fourier transform infrared spectra and two-dimensional correlation analysis were applied to study the composition and transformation of humic and fulvic acids during composting. The results from fourier transform infrared spectra showed that, the composition of humic acids was complex, and several absorbance peaks were observed at 2917-2924, 2844-2852, 2549, 1662, 1622, 1566, 1454, 1398, 1351, 990-1063, 839 and 711 cm(-1). Compared to humic acids, the composition of fulvci acids was simple, and only three peaks were detected at 1725, 1637 and 990 cm(-1). The appearance of these peaks showed that both humic and fulvic acids comprised the benzene originated from lignin and the polysaccharide. In addition, humic acids comprised a large number of aliphatic and protein which were hardly detected in fulvic acids. Aliphatic, polysaccharide, protein and lignin all were degraded during composting, however, the order of degradation was different between humic and fulvci acids. The result from two-dimensional correlation analysis showed that, organic compounds in humic acids were degraded in the following sequence: aliphatic> protein> polysaccharide and lignin, while that in fulvic acids was as following: protein> polysaccharide and aliphatic. A large number of carboxyl, alcohols and ethers were formed during the degradation process, and the carboxyl was transformed into carbonates. It can be concluded that, fourier transform infrared spectra coupled with two-dimensional correlation analysis not only can analyze the function group composition of humic substances, but also can characterize effectively the degradation sequence of these

  13. New approach to optimize near-infrared spectra with design of experiments and determination of milk compounds as influence factors for changing milk over time.

    Science.gov (United States)

    De Benedictis, Lorenzo; Huck, Christian

    2016-12-01

    The optimization of near-infrared spectroscopic parameters was realized via design of experiments. With this new approach objectivity can be integrated into conventional, rather subjective approaches. The investigated factors are layer thickness, number of scans and temperature during measurement. Response variables in the full factorial design consisted of absorption intensity, signal-to-noise ratio and reproducibility of the spectra. Optimized factorial combinations have been found to be 0.5mm layer thickness, 64 scans and 25°C ambient temperature for liquid milk measurements. Qualitative analysis of milk indicated a strong correlation of environmental factors, as well as the feeding of cattle with respect to the change in milk composition. This was illustrated with the aid of near-infrared spectroscopy and the previously optimized parameters by detection of altered fatty acids in milk, especially by the fatty acid content (number of carboxylic functions) and the fatty acid length.

  14. A self-made, low-cost infrared system for evaluating the sciatic functional index in mice

    Institute of Scientific and Technical Information of China (English)

    Lukas Fricker; Vincenzo Penna; Florian Lampert; G Bjoern Stark; Christian Witzel; Georgios Koulaxouzidis

    2016-01-01

    The sciatic functional index (SFI) is a popular parameter for peripheral nerve evaluation that relies on footprints obtained with ink and paper. Drawbacks include smearing artefacts and a lack of dynamic in-formation during measurement. Modern applications use digitized systems that can deliver results with less analytical effort and fewer mice. However, the systems are expensive (€40,000). This study aimed to evaluate the applicability and precision of a self-made, low-cost infrared system for evaluating SFI in mice. Mice were subjected to unilateral sciatic nerve crush injury (crush group;n = 7) and sham operation (sham group;n = 4). They were evaluated on the day before surgery, the 2nd, 4th and 6th days after injury, and then every day up to the 23rd day after injury. We compared two SFI evaluation methods,i.e., conventional ink-and-paper SFI (C-SFI) and our infrared system (I-SFI). Our apparatus visualized footprints with totally internally relfected infrared light (950 nm) and a camera that can only detect this wavelength. Additionally we performed an analysis with the ladder beam walking test (LBWT) as a reference test. I-SFI assessment reduced the standard deviation by about 33 percent, from 11.6 to 7.8, and cut the variance around the base-line to 21 percent. The system thus requires fewer measurement repetitions and fewer animals, and cuts the cost of keeping the animals. The apparatus cost€321 to build. Our results show that the process of obtain-ing the SFI can be made more precise via digitization with a self-made, low-cost infrared system.

  15. Retrieval of xCO2 from ground-based mid-infrared (NDACC solar absorption spectra and comparison to TCCON

    Directory of Open Access Journals (Sweden)

    M. Buschmann

    2015-10-01

    Full Text Available High resolution solar absorption spectra, taken within the Network for the Detection of Atmospheric Composition Change (NDACC in the mid-infrared spectral region are used to infer partial or total column abundances of many gases. In this paper we present the retrieval of a column averaged mole fraction of carbon dioxide from NDACC-IRWG spectra taken with a Fourier-Transform-Infra-Red (FTIR spectrometer at the site in Ny-Ålesund, Spitsbergen. The retrieved time series is compared to co-located standard TCCON measurements of total column CO2. Comparing the NDACC and TCCON retrievals we find that the sensitivity of the NDACC retrieval is lower in the troposphere (by a factor of two and higher in the stratosphere, compared to TCCON. Thus, the NDACC retrieval is less sensitive to tropospheric changes (e.g. the seasonal cycle in the column average.

  16. Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds.

    Science.gov (United States)

    Brela, Mateusz Z; Wójcik, Marek J; Boczar, Marek; Witek, Łukasz; Yasuda, Mitsuru; Ozaki, Yukihiro

    2015-06-25

    We studied proton dynamics of a hydrogen bonds of the crystalline l-ascorbic acid. Our approach was based on the Car-Parrinello molecular dynamics. The focal point of our study was simulation of the infrared spectra of l-ascorbic acid associated with the O-H stretching modes that are very sensitive to the strength of hydrogen bonding. In the l-ascorbic acid there are four kinds of hydrogen bonds. We calculated their spectra by using anharmonic approximation and the time course of the dipole moment function as obtained from the Car-Parrinello simulation. The quantization of the nuclear motion of the protons was made to perform detailed analysis of strength and properties of hydrogen bonds. We presented double minimum proton potentials with small value of barriers for medium-strong hydrogen bonds. We have also shown the difference character of medium-strong hydrogen bonds compared to weaker hydrogen bonds in the l-ascorbic acid.

  17. Analysis of the Infrared Spectra of the Fundamentals nu3 and nu6 of 12CD3I and 13CD3I

    Science.gov (United States)

    Koivusaari

    1997-09-01

    The high-resolution infrared spectra of the lowest fundamental bands nu3 and nu6 of 12CD3I and 13CD3I have been measured using a Fourier transform spectrometer. The bands are analyzed on one hand by taking into account the Coriolis resonance nu3/nu6 and on the other hand without this Coriolis effect. The molecular constants obtained for the two vibration modes are introduced and a discussion of the influence of the Coriolis interaction to the parameter set is shortly outlined. Copyright 1997 Academic Press. Copyright 1997Academic Press

  18. Synthesis and infrared and fluorescence spectra of new europium and terbium polynuclear complexes with an amide-based 1,10-phenanthroline derivative

    Science.gov (United States)

    Zhang, Yu-Liang; Liu, Wei-Sheng; Dou, Wei; Qin, Wen-Wu

    2004-07-01

    An amide-based 1,10-phenanthroline (phen) derivative and its complexes with europium(III) and terbium(III) ions were synthesized. The complexes were characterized by elemental analysis, infrared spectra and conductivity. The europium and terbium ions were coordinated by O atoms of CO, Ar-O-C and N atoms of phen. The fluorescence properties of the complexes in THF, dioxane, MeCN and DMF were investigated. Under the excitation of UV light, these complexes exhibited characteristic fluorescence of europium and terbium ions. The solvent factors influencing the fluorescent intensity were discussed.

  19. Near-infrared spectra of Penicillium camemberti strains separated by extended multiplicative signal correction improved prediction of physical and chemical variations

    DEFF Research Database (Denmark)

    Decker, Marianne; Nielsen, Per Væggemose; Martens, Harald

    2005-01-01

    signal correction (TWEMSC) preprocessing, whereby three patterns of variation in near-infrared (NIR) log(1/R) spectra of fungal colonies could be separated mathematically: (1) physical light scattering and its wavelength dependency, (2) differences in light absorption of water due to varying sample...... temperature, etc., and (3) differences in light absorption between different fungal isolates. With this preprocessing, discriminant partial least squares (PLS) regression yielded 100% correct classification of three isolates, both within the cross-validated calibration set and in two independent test sets...

  20. OMS, OM(η2-SO), and OM(η2-SO)(η2-SO2) molecules (M = Ti, Zr, Hf): infrared spectra and density functional calculations.

    Science.gov (United States)

    Liu, Xing; Wang, Xuefeng; Wang, Qiang; Andrews, Lester

    2012-07-02

    Infrared spectra of the matrix isolated OMS, OM(η(2)-SO), and OM(η(2)-SO)(η(2)-SO(2)) (M = Ti, Zr, Hf) molecules were observed following laser-ablated metal atom reactions with SO(2) during condensation in solid argon and neon. The assignments for the major vibrational modes were confirmed by appropriate S(18)O(2) and (34)SO(2) isotopic shifts, and density functional vibrational frequency calculations (B3LYP and BPW91). Bonding in the initial OM(η(2)-SO) reaction products and in the OM(η(2)-SO)(η(2)-SO(2)) adduct molecules with unusual chiral structures is discussed.

  1. Design of fiber metamaterials with negative refractive index in the infrared.

    Science.gov (United States)

    Townsend, Scott; Zhou, Shiwei; Li, Qing

    2015-07-13

    Metamaterials possess intricate, sub-wavelength microstructures, making scalability a salient concern in regard to their practicality. Fiber-drawing offers a route to producing large quantities of material at relatively low cost, though to our knowledge, a fiber-based design capable of negative refractive index behaviour has not yet been proposed. We submit that the electric and magnetic dipole resonance modes of the fiber can be enhanced by including in the fiber aligned metallic inclusions. Addition of a solid metallic core can effect a synchronisation of these modes, allowing a collection of the fibers to possess negative refractive index.

  2. Deriving the Extinction to Young Stellar Objects using [Fe II] Near-infrared Emission Lines: Prescriptions from GIANO High-resolution Spectra

    Science.gov (United States)

    Pecchioli, T.; Sanna, N.; Massi, F.; Oliva, E.

    2016-07-01

    The near-infrared (NIR) emission lines of Fe+ at 1.257, 1.321, and 1.644 μm share the same upper level; their ratios can then be exploited to derive the extinction to a line emitting region once the relevant spontaneous emission coefficients are known. This is commonly done, normally from low-resolution spectra, in observations of shocked gas from jets driven by Young Stellar Objects. In this paper we review this method, provide the relevant equations, and test it by analyzing high-resolution (R ∼ 50,000) NIR spectra of two young stars, namely the Herbig Be star HD 200775 and the Be star V1478 Cyg, which exhibit intense emission lines. The spectra were obtained with the new GIANO echelle spectrograph at the Telescopio Nazionale Galileo. Notably, the high-resolution spectra allowed checking the effects of overlapping telluric absorption lines. A set of various determinations of the Einstein coefficients are compared to show how much the available computations affect extinction derivation. The most recently obtained values are probably good enough to allow reddening determination within 1 visual mag of accuracy. Furthermore, we show that [Fe ii] line ratios from low-resolution pure emission-line spectra in general are likely to be in error due to the impossibility to properly account for telluric absorption lines. If low-resolution spectra are used for reddening determinations, we advice that the ratio 1.644/1.257, rather than 1.644/1.321, should be used, being less affected by the effects of telluric absorption lines.

  3. Characterization of Artifacts Introduced by the Empirical Volcano-Scan Atmospheric Correction Commonly Applied to CRISM and OMEGA Near-Infrared Spectra

    Science.gov (United States)

    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.

    2014-01-01

    The empirical volcano-scan atmospheric correction is widely applied to Martian near infrared CRISM and OMEGA spectra between 1000 and 2600 nanometers 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 nanometers, 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.

  4. Simulation of infrared spectra for beta-hairpin peptides stabilized by an Aib-Gly turn sequence: correlation between conformational fluctuation and vibrational coupling.

    Science.gov (United States)

    Kim, Joohyun; Huang, Rong; Kubelka, Jan; Bou Rcaron, Petr; Keiderling, Timothy A

    2006-11-23

    Vibrational spectra of a 12-residue beta-hairpin peptide, RYVEVBGKKILQ (HBG), stabilized by an Aib-Gly turn sequence (B = Aib) were investigated theoretically using a combination of molecular dynamics (MD) and density functional theory (DFT) calculations. Selected conformations of HBG were extracted from a classical MD trajectory and used for spectral simulations. DFT calculations, based on the Cartesian coordinate spectral property transfer protocol, were carried out for peptide structures in which all residues are replaced with Ala, except for the Aib and Gly residues, but the backbone (phi, psi, omega) structure of the original configuration is retained. The simulations provide a basis for interpretation of the HBG amide I infrared spectra in terms of structural variables such as detailed secondary structure and thermal conformational fluctuation as well as vibrational coupling as indicated by spectra of 13C isotope-labeled variants. The characteristic amide I band shape of such small beta-hairpin peptides appears to arise from the structure of the short antiparallel beta-sheet strands. The role of structural parameter fluctuation in vibrational coupling is evaluated by comparison of DFT-derived amide coupling constants for selected configurations and from transition dipole coupling calculations of coupling parameters between (13)C isotopically labeled residues for a MD-derived ensemble of configurations. Calculated results were compared with the experimentally obtained spectra for several (13)C isotope-labeled peptides of this sequence.

  5. Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex.

    Science.gov (United States)

    Liu, Yufang; Ding, Junxia; Liu, Ruiqiong; Shi, Deheng; Sun, Jinfeng

    2009-12-01

    The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen-bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in both ground state and the S(1) state of this doubly hydrogen-bonded FN-2MeOH complex are calculated using the DFT and TDDFT methods, respectively. Two intermolecular hydrogen bonds are formed between FN and methanol molecules in the doubly hydrogen-bonded FN-2MeOH complex. Moreover, the formation of the second intermolecular hydrogen bond can make the first intermolecular hydrogen bond become slightly weak. Furthermore, it is confirmed that the spectral shoulder at around 1700 cm(-1) observed in the IR spectra should be assigned as the doubly hydrogen-bonded FN-2MeOH complex from our calculated results. The electronic excited-state hydrogen bonding dynamics is also studied by monitoring some vibraitonal modes related to the formation of hydrogen bonds in different electronic states. As a result, both the two intermolecular hydrogen bonds are significantly strengthened in the S(1) state of the doubly hydrogen-bonded FN-2MeOH complex. The hydrogen bond strengthening in the electronically excited state is similar to the previous study on the singly hydrogen-bonded FN-MeOH complex and play important role on the photophysics of fluorenone in solutions.

  6. Fourier transform infrared spectra studies of protein in reverse micelles: effect of AOT/isooctane on the secondary structure of alpha-chymotrypsin.

    Science.gov (United States)

    Chang, Q; Liu, H; Chen, J

    1994-06-12

    The amide I region Fourier transform infrared (FTIR) spectra of alpha-chymotrypsin have been studied in deuterium oxide (D2O) solution and also in reverse micellar solution of AOT/isooctane. The Fourier second derivative was applied to all spectra, revealing that the amide I band of alpha-chymotrypsin in D2O and in reverse micellar solution consists of nine components. The band frequencies are assigned to alpha-helix, beta-sheet, random and turn structure. The second derivative spectra of alpha-chymotrypsin have been shifted in the reverse micellar solution of AOT/isooctane in comparison with its spectra in D2O. This shift has also changed the intensity of each band. Through accurate measurement of the band intensities, the relative amount of different structure of alpha-chymotrypsin can be estimated. The comparison of the calculated results obtained in D2O with those obtained in reverse micellar solution provides the possibility to analyze the effect of reverse micellar solution of AOT/isooctane on the secondary structure of alpha-chymotrypsin. The results indicate that the reverse micellar solution has decreased the amount of alpha-helix and beta-sheet structure and increased the amount of random and turn structure in alpha-chymotrypsin. The increase of the amount of random structure might loosen the structure of alpha-chymotrypsin and change the activity of the enzyme.

  7. On the Nature of Type Ia-CSM Supernovae: Optical and Near-Infrared Spectra of SN 2012ca and SN 2013dn

    CERN Document Server

    Fox, Ori D; Filippenko, Alexei V; Mauerhan, Jon; Becker, Juliette; Borish, H Jacob; Cenko, S Bradley; Clubb, Kelsey I; Graham, Melissa; Hsiao, Eric; Kelly, Patrick L; Lee, William H; Marion, G H; Milisavljevic, Dan; Parrent, Jerod; Shivvers, Isaac; Skrutskie, Michael; Smith, Nathan; Wilson, John; Zheng, Weikang

    2014-01-01

    A growing subset of Type Ia supernovae (SNe Ia) show evidence for unexpected interaction with a dense circumstellar medium (SNe Ia-CSM). The precise nature of the progenitor, however, remains debated owing to spectral ambiguities arising from a strong contribution from the CSM interaction. Late-time spectra offer potential insight if the post-shock cold, dense shell becomes sufficiently thin and/or the ejecta begin to cross the reverse shock. To date, few high-quality spectra of this kind exist. Here we report on the late-time optical and infrared spectra of the SNe~Ia-CSM 2012ca and 2013dn. These SNe Ia-CSM spectra exhibit low [Fe III]/[Fe II] ratios and strong [Ca II] at late epochs. Such characteristics are reminiscent of the super-Chandrasekhar-mass (SC) candidate SN 2009dc, for which these features suggested a low-ionisation state due to high densities, although the broad Fe features admittedly show similarities to the blue "quasi-continuum" observed in some core-collapse SNe Ibn and IIn. Neither SN 2012...

  8. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    Science.gov (United States)

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  9. Precision of measurement of cerebral tissue oxygenation index using near-infrared spectroscopy in preterm neonates

    DEFF Research Database (Denmark)

    Sorensen, Line C; Greisen, Gorm

    2006-01-01

    The use of cerebral tissue oxygenation index (c-TOI) in a clinical setting is limited by doubts concerning the accuracy of the measurements. Since there is no gold standard, validation is difficult. Our modest aim was to quantify the precision of c-TOI doing repeated measurements by reapplying th...

  10. Indexed

    CERN Document Server

    Hagy, Jessica

    2008-01-01

    Jessica Hagy is a different kind of thinker. She has an astonishing talent for visualizing relationships, capturing in pictures what is difficult for most of us to express in words. At indexed.blogspot.com, she posts charts, graphs, and Venn diagrams drawn on index cards that reveal in a simple and intuitive way the large and small truths of modern life. Praised throughout the blogosphere as “brilliant,” “incredibly creative,” and “comic genius,” Jessica turns her incisive, deadpan sense of humor on everything from office politics to relationships to religion. With new material along with some of Jessica’s greatest hits, this utterly unique book will thrill readers who demand humor that makes them both laugh and think.

  11. Refractive index spectral dependence, Raman and transmission spectra of high-purity $^{28}$Si, $^{29}$Si, $^{30}$Si, and $^{nat}$Si single crystals

    CERN Document Server

    Plotnichenko, V G; Kryukova, E B; Koltashev, V V; Sokolov, V O; Dianov, E M; Gusev, A V; Gavva, V A; Kotereva, T V; Churbanov, M F

    2011-01-01

    Precise measurement of the refractive index of stable silicon isotopes $^{28}$Si, $^{29}$Si, $^{30}$Si single crystals with enrichments above 99.9 at.% and a silicon single crystal $^{nat}$Si of natural isotopic composition is performed with the Fourier-transform interference refractometry method from 1.06 to more than 80 mkm with 0.1 cm$^{-1}$ resolution and accuracy of $2 \\times 10^{-5} ... 1 \\times 10^{-4}$. The oxygen and carbon concentrations in all crystals are within $5 \\times 10^{15}$ cm$^{-3}$ and the content of metal impurities is $10^{-5} ... 10^{-6}$ at.%. The peculiar changes of the refractive index in the phonon absorption region of all silicon single crystals are shown. The coefficients of generalized Cauchy dispersion function approximating the experimental refractive index values all over the measuring range are given. The transmission and Raman spectra are also studied.

  12. Inequality spectra

    Science.gov (United States)

    Eliazar, Iddo

    2017-03-01

    Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

  13. Unsupervised explorative data analysis of normal human leukocytes and BCR/ABL positive leukemic cells mid-infrared spectra

    NARCIS (Netherlands)

    Bellisola, G.; Bolomini-Vittori, M.; Cinque, G.; Dumas, P.; Fiorini, Z.; Laudanna, C.; Mirenda, M.; Sandt, C.; Silvestri, G.; Tomasello, L.; Vezzalini, M.; Wehbe, K.; Sorio, C.

    2015-01-01

    We proved the ability of Fourier Transform Infrared microspectroscopy (microFTIR) complemented by Principal Component Analysis (PCA) to detect protein phosphorylation/de-phosphorylation in mammalian cells. We analyzed by microFTIR human polymorphonuclear neutrophil (PMNs) leukocytes, mouse-derived p

  14. Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances.

    Science.gov (United States)

    Banas, Krzysztof; Banas, Agnieszka M; Heussler, Sascha P; Breese, Mark B H

    2018-01-05

    In the contemporary spectroscopy there is a trend to record spectra with the highest possible spectral resolution. This is clearly justified if the spectral features in the spectrum are very narrow (for example infra-red spectra of gas samples). However there is a plethora of samples (in the liquid and especially in the solid form) where there is a natural spectral peak broadening due to collisions and proximity predominately. Additionally there is a number of portable devices (spectrometers) with inherently restricted spectral resolution, spectral range or both, which are extremely useful in some field applications (archaeology, agriculture, food industry, cultural heritage, forensic science). In this paper the investigation of the influence of spectral resolution, spectral range and signal-to-noise ratio on the identification of high explosive substances by applying multivariate statistical methods on the Fourier transform infra-red spectral data sets is studied. All mathematical procedures on spectral data for dimension reduction, clustering and validation were implemented within R open source environment. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Synthesis, thermogravimetric analysis, infrared, electronic and mass spectra of Mn(II), Co(II) and Fe(III) norfloxacin complexes

    Science.gov (United States)

    Sadeek, Sadeek A.

    2005-10-01

    The interactions of manganese acetate, ferric chloride and cobalt sulphate with norfloxacin (NOR) in acetone or methanol were studied. The isolated solid complexes were characterized by elemental analysis, infrared, electronic, mass spectra and thermal analysis. The results support the formation of complexes of the formula [Fe(NOR) 3]Cl 3·12H 2O and [M(NOR) 2]X 2·8H 2O (M=Mn(II) or Co(II) and X=(CH 3COO -) or SO4-2). The infrared spectra of the isolated solid complexes suggested, indicated that NOR act as bidentate ligands through one of the oxygen atoms of the carboxylic group and the ring carbonyl oxygen atom. The interpretation, mathematical analysis and evaluation of kinetic parameters of thermogravimetric (TGA) and its differential (DTG), such as entropy of activation, pre-exponential factors, activation energy evaluated by using Coats-Redfern and Horowitz-Metzger equations for two complexes are carried out. General mechanisms describing the decomposition of the solid complexes are suggested.

  16. Spectroscopic studies of thiatri-, penta- and heptamethine cyanine dyes II. Infrared and resonance Raman spectra of thiatri-, penta- and heptamethine cyanine dyes

    Science.gov (United States)

    Fujimoto, Yasuhiko; Katayama, Norihisa; Ozaki, Yukihiro; Yasui, Shigeo; Iriyama, Keiji

    1992-11-01

    Infrared (IR) and resonance Raman (RR) spectra of thiatri-, penta- and heptamethine cyanine dyes in the solid state and in solution have been measured. Most of the intense bands observed in the 1600-1100 cm -1 region of the RR spectra may be assigned to totally symmetric stretching modes of the central conjugated system of the cyanines, while most of the strong IR bands in the 1600-1300 cm -1 region are probably due to antisymmetric stretching modes. The intense RR bands do not have their counterparts in the IR spectra and vice versa. A pseudo-mutual exclusion rule seems to be operative for the cyanine vibrational spectra in the 1600-1300 cm -1 region, indicating that the central conjugated systems of the cyanines have nearly symmetrical structure, i.e. the extended all-trans forms of the methine chains and the bond orders of 1.5 of the CC and CN bonds in both the solution and solid states. The IR spectra of 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl]benzothiazolium iodide (NK-76) and 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (NK-126) change little between the solid and solution states while those of 3-octadecyl-2-[3-(3-octadecyl-2-benzothiazolinylidene)-1-propenyl]benzothiazolium iodide (NK-2560) and 3-octadecyl-2-[7-(3-octadecyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium perchlorate (NK-2861) alter significantly between the two states in the frequencies of bands due to the stretching modes of their central conjugated systems. The results suggest that the electronic states of the central conjugated systems of NK-2560 and NK-2861 undergo appreciable changes on going from the solid to the solution states.

  17. Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid.

    Science.gov (United States)

    Grabska, Justyna; Beć, Krzysztof B; Ishigaki, Mika; Wójcik, Marek J; Ozaki, Yukihiro

    2017-10-05

    Quantum chemical reproduction of entire NIR spectra is a new trend, enabled by contemporary advances in the anharmonic approaches. At the same time, recent increase of the importance of NIR spectroscopy of biological samples raises high demand for gaining deeper understanding of NIR spectra of biomolecules, i.e. fatty acids. In this work we investigate saturated and unsaturated medium-chain fatty acids, hexanoic acid and sorbic acid, in the near-infrared region. By employing fully anharmonic density functional theory (DFT) calculations we reproduce the experimental NIR spectra of these systems, including the highly specific spectral features corresponding to the dimerization of fatty acids. Broad range of concentration levels from 5·10(-4)M in CCl4 to pure samples are investigated. The major role of cyclic dimers can be evidenced for the vast majority of these samples. A highly specific NIR feature of fatty acids, the elevation of spectral baseline around 6500-4000cm(-1), is being explained by the contributions of combination bands resulting from the vibrations of hydrogen-bonded OH groups in the cyclic dimers. Based on the high agreement between the calculated and experimental NIR spectra, a detailed NIR band assignments are proposed for hexanoic acid and sorbic acid. Subsequently, the correlations between the structure and NIR spectra are elucidated, emphasizing the regions in which clear and universal traces of specific bands corresponding to saturated and unsaturated alkyl chains can be established, thus demonstrating the wavenumber regions highly valuable for structural identifications. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. A new schematic for poly(3-alkylthiophene) in an amorphous film studied using a novel structural index in infrared spectroscopy.

    Science.gov (United States)

    Shioya, N; Shimoaka, T; Eda, K; Hasegawa, T

    2015-05-28

    The molecular structure of poly(3-alkylthiophene-2,5-diyl) in an amorphous film reveals that the short axis of the thiophene ring is kept highly oriented parallel to the substrate, whereas the long axis along the polymer chain is largely disordered. This is unveiled by infrared p-polarized multiple-angle incidence resolution spectroscopy (pMAIRS), achieved by analyzing the orientation angles of three mutually orthogonal vibrational modes localized on the thiophene ring with the aid of a newly developed structural index. This new analytical technique is useful irrespective of the crystallinity of the thin film. As a result, the intrinsic chemical parameters controlling the molecular orientation are understood in a unified manner, and the reason that the hexyl group gives the best results for a photovoltaic cell is also revealed.

  19. A method for canopy water content estimation for highly vegetated surfaces-shortwave infrared perpendicular water stress index

    Institute of Scientific and Technical Information of China (English)

    GHULAM; Abduwasit; LI; Zhao-Liang; QIN; QiMing; TONG; QingXi; WANG; JiHua; KASIMU; Alimujiang; ZHU; Lin

    2007-01-01

    In this paper, a new method for canopy water content (FMC) estimation for highly vegetated surfaces- shortwave infrared perpendicular water stress index (SPSI) is developed using NIR, SWIR wavelengths of Enhanced Thematic Mapper Plus (ETM+) on the basis of spectral features and distribution of surface targets with different water conditions in NIR-SWIR spectral space. The developed method is further explored with radiative transfer simulations using PROSPECT, Lillesaeter, SailH and 6S. It is evident from the results of validation derived from satellite synchronous field measurements that SPSI is highly correlated with FMC, coefficient of determination (R squared) and root mean square error are 0.79 and 26.41%. The paper concludes that SPSI has a potential in vegetation water content estimation in terms of FMC.

  20. Multivariate analysis of spectral data with frequency shifts: application to temperature dependent infrared spectra of peptides and proteins.

    Science.gov (United States)

    Kubelka, Jan

    2013-10-15

    Changes in the amide I' IR band with temperature are widely used for elucidation of peptide and protein conformational transitions and folding equilibria. Since amide I' exhibits inherent temperature dependent frequency shifts, standard mixture analysis methods are not applicable. To reliably extract the true thermodynamic states, frequency shifts of the component spectra must be explicitly taken into account. For this purpose, new methods termed shifted multivariate spectra analysis (SMSA) and parametric SMSA (pSMSA) are developed and tested on sets of synthetic data as well as real experimental amide I' spectra for thermal unfolding of an α-helical peptide. SMSA uses no specific functional form for the transition (soft modeling), while the parametric variant (pSMSA) assumes a thermodynamic model (hard modeling). The implementation is optimized specifically for amide I' IR in that it takes advantage of known, linear dependence of the frequencies as well as intensities on temperature. The synthetic data tests demonstrate the robustness of the methods; the initial test parameters are recovered with a high degree of reliability, although the nonparameteric SMSA is subject to the rotational ambiguity. Application to the peptide experimental amide I' data illustrates additional complications encountered with the analysis of real systems, such as correction for the side-chain spectra and interference of spectral shape changes. Nevertheless, the results are in excellent agreement with the independent control using circular dichroism (CD) data. The general applicability and limitations of the methods are discussed along with potential extensions.

  1. Accurate first-principles calculations for {sup 12}CH{sub 3}D infrared spectra from isotopic and symmetry transformations

    Energy Technology Data Exchange (ETDEWEB)

    Rey, Michaël, E-mail: michael.rey@univ-reims.fr; Tyuterev, Vladimir G. [Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089, BP 1039, F-51687, Reims Cedex 2 (France); Nikitin, Andrei V. [Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, SB RAS, 634055 Tomsk (Russian Federation); Tomsk State University, 36 Lenin Avenue, 634050 Tomsk (Russian Federation)

    2014-07-28

    Accurate variational high-resolution spectra calculations in the range 0-8000 cm{sup −1} are reported for the first time for the monodeutered methane ({sup 12}CH{sub 3}D). Global calculations were performed by using recent ab initio surfaces for line positions and line intensities derived from the main isotopologue {sup 12}CH{sub 4}. Calculation of excited vibrational levels and high-J rovibrational states is described by using the normal mode Eckart-Watson Hamiltonian combined with irreducible tensor formalism and appropriate numerical procedures for solving the quantum nuclear motion problem. The isotopic H→D substitution is studied in details by means of symmetry and nonlinear normal mode coordinate transformations. Theoretical spectra predictions are given up to J = 25 and compared with the HITRAN 2012 database representing a compilation of line lists derived from analyses of experimental spectra. The results are in very good agreement with available empirical data suggesting that a large number of yet unassigned lines in observed spectra could be identified and modeled using the present approach.

  2. Lines and continuum sky emission in the near infrared: observational constraints from deep high spectral resolution spectra with GIANO-TNG

    CERN Document Server

    Oliva, E; Scuderi, S; Benatti, S; Carleo, I; Lapenna, E; Mucciarelli, A; Baffa, C; Biliotti, V; Carbonaro, L; Falcini, G; Giani, E; Iuzzolino, M; Massi, F; Sanna, N; Sozzi, M; Tozzi, A; Ghedina, A; Ghinassi, F; Lodi, M; Harutyunyan, A; Pedani, M

    2015-01-01

    Aims Determining the intensity of lines and continuum airglow emission in the H-band is important for the design of faint-object infrared spectrographs. Existing spectra at low/medium resolution cannot disentangle the true sky-continuum from instrumental effects (e.g. diffuse light in the wings of strong lines). We aim to obtain, for the first time, a high resolution infrared spectrum deep enough to set significant constraints on the continuum emission between the lines in the H-band. Methods During the second commissioning run of the GIANO high-resolution infrared spectrograph at La Palma Observatory, we pointed the instrument directly to the sky and obtained a deep spectrum that extends from 0.97 to 2.4 micron. Results The spectrum shows about 1500 emission lines, a factor of two more than in previous works. Of these, 80% are identified as OH transitions; half of these are from highly excited molecules (hot-OH component) that are not included in the OH airglow emission models normally used for astronomical ...

  3. Infrared Spectra of HNF/sub 2/, NF/sub 3/, PF/sub 3/, and Pcl/sub 3/ and complexes with HF in solid argon

    Energy Technology Data Exchange (ETDEWEB)

    Lascola, R.; Withnall, R.; Andrews, L.

    1988-04-21

    Infrared spectra of HNF/sub 2/, NF/sub 3/, PF/sub 3/, and PCl/sub 3/ and their complexes with HF were observed in solid argon matrices. An asymmetric structure was deduced for (HNF/sub 2/)/sub 2/ based on comparison with HNF/sub 2/ spectra. Complexation of these bases with HF produced the following bands: HNF/sub 2/, 3681 cm/sup -1/ (nu/sub s/) and 516 and 498 cm/sup -1/ (nu/sub l/); NF/sub 3/, 3913 cm/sup -1/ (nu/sub s/) and 246 cm/sup -1/ (nu/sub l/); PF/sub 3/, 3890 cm/sup -1/ (nu/sub s/) and 258 cm/sup -1/ (nu/sub l/); PCl/sub 3/, 3868 cm/sup -1/ (nu/sub s/). The spectra suggested the formation of a hydrogen bond between HF and the N or P lone pair for all four complexes. A direct correlation between proton affinity and nu/sub s/ was found for fluoro-substituted amines, allowing prediction of the HNF/sub 2/ proton affinity as 163 +- 5 kcalmol and that of NH/sub 2/F as 181 +- 5 kcalmol. Basicity trends in nitrogen and phosphorus compounds are discussed.

  4. Infrared spectra of CF(2)=CHD and CF(2)=CD(2): scaled quantum-chemical force fields and an equilibrium structure for 1,1-difluoroethylene.

    Science.gov (United States)

    McKean, Donald C; Law, Mark M; Groner, Peter; Conrad, Andrew R; Tubergen, Michael J; Feller, David; Moore, Michael C; Craig, Norman C

    2010-09-02

    Infrared (IR) spectra in the gas phase are reported for CF(2)=CHD and CF(2)=CD(2) in the region 350-4000 cm(-1). Ab initio calculations of an harmonic force-field and anharmonicity constants have been made with an MP2/aug-cc-pVTZ model. These enable a number of Fermi resonances in each species to be analyzed and a complete set of "observed" harmonic frequencies to be derived. The latter are combined with similar data for CF(2)=CH(2) in a scaling of the model harmonic force field to both anharmonic and harmonic frequencies. Inspection of the scale factors reveals minor defects of the model, evident in the out-of-plane wagging modes and in the CF stretch/CF stretch interaction force constant. Fermi resonance treatments involved in all isotopomers studied are compatible with the overall force-field refinement results. The treatment leaves a small anomaly in the (13)C shift on nu(1). Improved microwave spectra are reported for five isotopic species, and a semiexperimental equilibrium structure for F(2)C=CH(2) is determined and compared favorably with the structure obtained from new high-level ab initio calculations. Centrifugal distortion constants are predicted for the five isotopic species, and those for F(2)C=CH(2) are compared with values fit to microwave spectra.

  5. Infrared and Raman spectra of tris(dipivaloylmethanato) lanthanides, Ln(thd)3 (Ln = La, Nd, Eu, Gd, Tb, Ho, Er, Tm, Yb, Lu)

    Science.gov (United States)

    Belova, Natalya V.; Sliznev, Valery V.; Christen, Dines

    2017-03-01

    The infrared and Raman vibrational spectra of the series of solid tris(dipivaloylmethanato) lanthanides, Ln(thd)3 (Ln = La, Nd, Eu, Gd, Tb, Ho, Er, Tm, Yb, Lu), have been recorded at room temperature over wide ranges (4000-50 cm-1 and 3500-80 cm-1, respectively). The experimental spectra obtained in the present study were successfully assigned based on the quantum chemical calculations (DFT/PBE0) performed for the monomer Ln(thd)3 molecules. The experimental vibrational spectra for all complexes studied are rather similar as are the theoretical simulations. The data analysis shows that the main contributions to vibrational modes arise from the vibrations of the ligand possessing practically the same geometry for all complexes. According to the calculation results the structure of the coordination polyhedron is increasingly distorted in the series from La(thd)3 to Lu(thd)3. Although the contributions of the polyhedron vibrations in vibrational modes are not predominant, there is rise in the frequencies associated with vibrations of the coordination polyhedron LnO6 in this series. This increase has been explained by the concept of lanthanide contraction.

  6. Differentiation of Listeria monocytogenes serovars by using artificial neural network analysis of Fourier-transformed infrared spectra.

    Science.gov (United States)

    Rebuffo-Scheer, Cecilia A; Schmitt, Jürgen; Scherer, Siegfried

    2007-02-01

    A classification system based on Fourier transform infrared (FTIR) spectroscopy combined with artificial neural network analysis was designed to differentiate 12 serovars of Listeria monocytogenes using a reference database of 106 well-defined strains. External validation was performed using a test set of another 166 L. monocytogenes strains. The O antigens (serogroup) of 164 strains (98.8%) could be identified correctly, and H antigens were correctly determined in 152 (91.6%) of the test strains. Importantly, 40 out of 41 potentially epidemic serovar 4b strains were unambiguously identified. FTIR analysis is superior to PCR-based systems for serovar differentiation and has potential for the rapid, simultaneous identification of both species and serovar of an unknown Listeria isolate by simply measuring a whole-cell infrared spectrum.

  7. Genetic components of milk Fourier-transform infrared spectra used to predict breeding values for milk composition and quality traits in dairy goats.

    Science.gov (United States)

    Dagnachew, B S; Meuwissen, T H E; Adnøy, T

    2013-09-01

    The usual practice today is that milk component phenotypes are predicted using Fourier-transform infrared (FTIR) spectra and they are then, together with pedigree information, used in BLUP for calculation of individual estimated breeding values. Here, this is referred to as the indirect prediction (IP) approach. An alternative approach-a direct prediction (DP) method-is proposed, where genetic analyses are directly conducted on the milk FTIR spectral variables. Breeding values of all derived milk traits (protein, fat, fatty acid composition, and coagulation properties, among others) can then be predicted as traits correlated only to the genetic information of the spectra. For the DP, no need exists to predict the phenotypes before calculating breeding values for each of the traits-the genetic analysis is done once for the spectra, and is applicable to all traits derived from the spectra. The aim of the study was to compare the effects of DP and IP of milk composition and quality traits on prediction error variance (PEV) and genetic gain. A data set containing 27,927 milk FTIR spectral observations and milk composition phenotypes (fat, lactose, and protein) belonging to 14,869 goats of 271 herds was used for training and evaluating models. Partial least squares regression was used for calibrating prediction models for fat, protein, and lactose percentages. Restricted maximum likelihood was used to estimate variance components of the spectral variables after principal components analysis was applied to reduce the spectral dimension. Estimated breeding values were predicted for fat, lactose, and protein percentages using DP and IP methods. The DP approach reduced the mean PEV by 3.73, 4.07, and 7.04% for fat, lactose, and protein percentages, respectively, compared with the IP method. Given the reduction in PEV, relative genetic gains were 2.99, 2.78, and 4.85% for fat, lactose, and protein percentages, respectively. We concluded that more accurate estimated breeding

  8. Developing a thermal characteristic index for lithology identification using thermal infrared remote sensing data

    Science.gov (United States)

    Wei, Jiali; Liu, Xiangnan; Ding, Chao; Liu, Meiling; Jin, Ming; Li, Dongdong

    2017-01-01

    In remote sensing petrology fields, studies have mainly concentrated on spectroscopy remote sensing research, and methods to identify minerals and rocks are mainly based on the analysis and enhancement of spectral features. Few studies have reported the application of thermodynamics for lithology identification. This paper aims to establish a thermal characteristic index (TCI) to explore rock thermal behavior responding to defined environmental systems. The study area is located in the northern Qinghai Province, China, on the northern edge of the Qinghai-Tibet Plateau, where mafic-ultramafic rock, quartz-rich rock, alkali granite rock and carbonate rock are well exposed; the pixel samples of these rocks and vegetation were obtained based on relevant indices and geological maps. The scatter plots of TCI indicate that mafic-ultramafic rock and quartz-rich rock can be well extracted from other surface objects when interference from vegetation is lower. On account of the complexity of environmental systems, three periods of TCI were used to construct a three-dimensional scatter plot, named the multi-temporal thermal feature space (MTTFS) model. Then, the Bayes discriminant analysis algorithm was applied to the MTTFS model to extract rocks quantitatively. The classification accuracy of mafic-ultramafic rock is more than 75% in both training data and test data, which suggests TCI can act as a sensitive indicator to distinguish rocks and the MTTFS model can accurately extract mafic-ultramafic rock from other surface objects. We deduce that the use of thermodynamics is promising in lithology identification when an effective index is constructed and an appropriated model is selected.

  9. Negative refractive index metamaterials from inherently non-magnetic materials for deep infrared to terahertz frequency ranges.

    Science.gov (United States)

    Yannopapas, Vassilios; Moroz, Alexander

    2005-06-29

    We present a new set of artificial structures which can exhibit a negative refractive index band in excess of 6% in a broad frequency range from the deep infrared to the terahertz region. The structures are composites of two different kinds of non-overlapping spheres, one made from inherently non-magnetic polaritonic and the other from a Drude-like material. The polaritonic spheres are responsible for the existence of negative effective magnetic permeability whilst the Drude-like spheres are responsible for negative effective electric permittivity. The resulting negative refractive index structures are truly subwavelength structures with wavelength-to-structure ratio 14:1, which is almost 50% higher than has been previously achieved. Our results are explained in the context of the extended Maxwell-Garnett theory and are reproduced by calculations based on the layer Korringa-Kohn-Rostoker method, an ab initio multiple scattering theory. The role of absorption in the constituent materials is discussed. Effective medium computer F77 code is freely available at http://www.wave-scattering.com.

  10. Computer-assisted analysis of Fourier Transform Infrared (FTIR spectra for characterization of various treated and untreated agriculture biomass

    Directory of Open Access Journals (Sweden)

    Siong Fong Sim

    2012-11-01

    Full Text Available A computational approach was used to analyze the FTIR spectra of a wide range of treated and untreated lignocellulosic biomass (coconut husk, banana trunk, sago hampas, rice husk, and empty fruit bunch. The biomass was treated with strong sulphuric acid and NaOH, respectively. A total of 87 spectra were obtained in which the absorption bands were de-convoluted automatically, generating a peak table of 87 rows and 60 columns. Square roots were taken of the peak values, with further standardization prior to Principal Component Analysis (PCA for data exploration. In a scores plot, the treated and untreated biomass were distinguishable along the two main axes, PC1 and PC2. Examining the absorption bands corresponding to lignocellulosic components indicated that the acid pretreatment had resulted in dissolution and degradation of hemicelluloses and lignin, confirmed typically by disappearance of bands. The alkali treatment however was not as rigorous as the acid treatment, as some characteristic bands of hemicelluloses and lignin were enhanced, suggesting condensation of the degraded polysaccharides. The computer-assisted analysis of the FTIR spectra allowed efficient and simultaneous comparisons of lignocellulosic compositions present in various treated and untreated biomass. This represents an improvement relative to the conventional methods, since a large dataset can be handled efficiently and individual peaks can be examined.

  11. LOW-TEMPERATURE INFRARED REFLECTION SPECTRA OF LEAD TUNGSTATE CRYSTAL%钨酸铅晶体的低温红外反射谱

    Institute of Scientific and Technical Information of China (English)

    孙桂芳; 阮树仁; 牟娟; 钱霞; 盛淑芳

    2013-01-01

    The infrared reflection spectra of the Lead tungstate (PbWO4,PWO) crystal were measured at 77K,100K,200K and 300K.The measurement results show that the infrared reflection spectra of the PWO crystal have eight reflection peaks.The crystal structure of PWO crystal was stable at 77~ 300K.Using the Kramers-Kronig (K-K) relation,the data of infrared reflection spectra were processed.The transverse optical (TO) phonon frequency ωTO were obtained at different temperature.The temperature dependence of the lattice vibration mode was obtained.The results show that the frequencies of Pb2+ vibration mode changes toward higher wave numbers with the decrease of temperature,which are attributed to the thermal expansion.The frequencies of WO42-vibration mode changes toward lower wave numbers with the decrease of temperature,which are attributed to the anharmonic coupling of the phonos.%分别在77K、100K、200K和300K温度下测量了钨酸铅(PbWO4,PWO)晶体的红外反射谱,观察到8个反射峰;实验表明PWO晶体在低温77~300K范围内结构稳定.利用Kramers-Kronig(K-K)关系对样品的红外反射谱进行数据处理,获得了不同温度下各振动模的横光学(TO)声子频率ωTO,从而得到了PWO晶体各振动模的温度变化特性,研究表明:Pb2+离子的平动模频率随温度降低发生蓝移,主要是晶格的热膨胀影响;WO42-离子团的振动模频率随温度降低发生红移,主要是非简谐耦合作用影响.

  12. Photodarkening of Infrared Irradiated Yb3+-Doped Alumino-Silicate Glasses: Effect on UV Absorption Bands and Fluorescence Spectra

    Directory of Open Access Journals (Sweden)

    Hrvoje Gebavi

    2013-12-01

    Full Text Available The photodarkening phenomenon in alumino-silicate glass preforms, doped with different ytterbium concentrations, was studied. The UV band, comprised between 180 and 350 nm, was examined before and after irradiation at 976 nm. The non-linear dependence of 240 nm band with concentration after infra-red irradiation was demonstrated and ascribed predominantly to Yb3+ pair’s interaction. The emission spectrum after the excitation in UV spectral region showed increased intensity after photodarkening, probably due to Yb2+ ions creation. Phenomenological photodarkening model and the possible existence of several defect types are presented.

  13. Infrared Spectra and Structure of Poly(Vinylalcohol) Films Obtained From Aqueous Solutions with Potassium Iodide Additive

    Science.gov (United States)

    Sushko, N. I.; Zagorskaya, S. A.; Tretinnikov, O. N.

    2013-11-01

    The crystallinity and H-bonds in poly(vinylalcohol) films obtained from aqueous solutions with potassium iodide additive were investigated by IR spectroscopy. It was established that addition of KI caused the degree of polymer crystallinity to increase. The band of hydroxyl stretching vibrations (νOH) shifted toward higher frequency in spectra of films with KI additive. This indicated a change in the system of H-bonds in the polymer. The dependences of both the degree of crystallinity and the shift of the νOH band on the salt concentration were qualitatively different in shape.

  14. Detection of Melamine in Soybean Meal Using Near-Infrared Microscopy Imaging with Pure Component Spectra as the Evaluation Criteria

    Directory of Open Access Journals (Sweden)

    Zengling Yang

    2016-01-01

    Full Text Available Soybean meal was adulterated with melamine with the purpose of boosting the protein content for unlawful interests. In recent years, the near-infrared (NIR spectroscopy technique has been widely used for guaranteeing food and feed security for its fast, nondestructive, and pollution-free characteristics. However, there are problems with using near-infrared (NIR spectroscopy for detecting samples with low contaminant concentration because of instrument noise and sampling issues. In addition, methods based on NIR are indirect and depend on calibration models. NIR microscopy imaging offers the opportunity to investigate the chemical species present in food and feed at the microscale level (the minimum spot size is a few micrometers, thus avoiding the problem of the spectral features of contaminants being diluted by scanning. The aim of this work was to investigate the feasibility of using NIR microscopy imaging to identify melamine particles in soybean meal using only the pure component spectrum. The results presented indicate that using the classical least squares (CLS algorithm with the nonnegative least squares (NNLS algorithm, without needing first to develop a calibration model, could identify soybean meal that is both uncontaminated and contaminated with melamine particles at as low a level as 50 mg kg−1.

  15. Differentiating between long and short range disorder in infra-red spectra: on the meaning of "crystallinity" in silica.

    Science.gov (United States)

    Asscher, Yotam; Dal Sasso, Gregorio; Nodari, Luca; Angelini, Ivana; Boffa Ballaran, Tiziana; Artioli, Gilberto

    2017-08-16

    Local atomic disorder and crystallinity are structural properties that influence greatly the resulting chemical and mechanical properties of inorganic solids, and are used as indicators for different pathways of material formation. Here, these structural properties are assessed in the crystals of quartz based on particle-size-related scattering processes in transmission infra-red spectroscopy. Independent determinations of particle size distributions in the range 2-100 μm of a single crystal of quartz and defective quartz with highly anisotropic micro-crystallites show that particle sizes below the employed wavelength (approx 10 μm) exhibit asymmetric narrowing of absorption peak widths, due to scattering processes that depend on the intra-particle structural defects and long range crystallinity. In particular, we observe that the 1079 cm(-1) peak could be used to assess crystallinity, because it shows an asymmetric peak shape shift toward a higher wavelength, depending on the crystallite size. We observe that the 694 cm(-1) peak could be used to assess local atomic disorder as it does not show scattering and peak shape changes when absorption effects dominate, below 2 μm. We propose coupling particle size assessments with infra-red peak shape analysis as a method to characterize crystallinity and short range order for studying recrystallization in natural silica, as well as defectivity in many different types of silicas used for industrial and technological applications.

  16. Influence of a fat layer on the near infrared spectra of human muscle: quantitative analysis based on two-layered Monte Carlo simulations and phantom experiments

    Science.gov (United States)

    Yang, Ye; Soyemi, Olusola O.; Landry, Michelle R.; Soller, Babs R.

    2005-01-01

    The influence of fat thickness on the diffuse reflectance spectra of muscle in the near infrared (NIR) region is studied by Monte Carlo simulations of a two-layer structure and with phantom experiments. A polynomial relationship was established between the fat thickness and the detected diffuse reflectance. The influence of a range of optical coefficients (absorption and reduced scattering) for fat and muscle over the known range of human physiological values was also investigated. Subject-to-subject variation in the fat optical coefficients and thickness can be ignored if the fat thickness is less than 5 mm. A method was proposed to correct the fat thickness influence. c2005 Optical Society of America.

  17. Near-infrared spectra of Penicillium camemberti strains separated by extended multiplicative signal correction improved prediction of physical and chemical variations

    DEFF Research Database (Denmark)

    Decker, Marianne; Nielsen, Per Væggemose; Martens, Harald

    2005-01-01

    Different methods for spectral preprocessing were compared in relation to the ability to distinguish between fungal isolates and growth stages for Penicillium camemberti grown on cheese substrate. The best classification results were obtained by temperature- and wavelength-extended multivariate...... signal correction (TWEMSC) preprocessing, whereby three patterns of variation in near-infrared (NIR) log(1/R) spectra of fungal colonies could be separated mathematically: (1) physical light scattering and its wavelength dependency, (2) differences in light absorption of water due to varying sample...... temperature, etc., and (3) differences in light absorption between different fungal isolates. With this preprocessing, discriminant partial least squares (PLS) regression yielded 100% correct classification of three isolates, both within the cross-validated calibration set and in two independent test sets...

  18. Solvent effects on infrared spectra of 2-Methyl-4,5-dimethoxy-3 -oxo-2H-pyridizine: Part 2. Binary Solvent Systems

    Institute of Scientific and Technical Information of China (English)

    刘清; 桑文强; 徐小民

    2002-01-01

    This research on the solvent effects of 2-methyl-4,5-dimethoxy-3-oxo-2H-pyridizine (MDOP) in binary solvent systems on the infrared spectra for MDOP in n-hexane/CHCl3 mixture solvents showed that there were three forms of carbonyl stretching vibration band [υ(C=O)] of MPOP as the mole fraction of CHCl3 in the binary solvents changes. In pure n-hexane solvent, the υ(C=O) of MDOP appeared at a relatively high wavenumber. With CHCl3 added, the υ(C=O) shifted to lower wavenumbers. Two new bands were observed over a certain range of mixture solvent compositions. The origin of the bands was discussed in the terms of two kinds of hydrogen bond together with their individual dependence on mixture composition. Comparisons were drawn for the solvent sensitivities of υ(C=O) for propanone.

  19. Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites?

    Science.gov (United States)

    Göltl, Florian; Sautet, Philippe; Hermans, Ive

    2015-06-26

    Copper-exchanged SSZ-13 is a very efficient material in the selective catalytic reduction of NO(x) using ammonia (deNO(x)-SCR) and characterizing the underlying distribution of copper sites in the material is of prime importance to understand its activity. The IR spectrum of NO adsorbed to divalent copper sites are modeled using ab initio molecular dynamics simulations. For most sites, complex multi-peak spectra induced by the thermal motion of the cation as well as the adsorbate are found. A finite temperature spectrum for a specific catalyst was constructed, which shows excellent agreement with previously reported data. Additionally these findings allow active and inactive species in deNO(x)-SCR to be identified. To the best of our knowledge, this is the first time such complex spectra for single molecules adsorbed to single active centers have been reported in heterogeneous catalysis, and we expect similar effects to be important in a large number of systems with mobile active centers.

  20. [Research on identification of American ginseng and panax ginseng by near infrared spectra of samples' cross section].

    Science.gov (United States)

    Wang, Ling-ling; Huang, Ya-wei; Qi, Shu-ye; Shan, Jacqueline J; Lei, Ling; Han, Dong-hai

    2012-04-01

    In order to identify American ginseng and panax ginseng samples accurately and rapidly, the authors acquired the NIR spectra of the samples' cross-sections. Then the spectra were respectively analyzed according to the samples' physical structure factors and chemical factors. The authors selected appropriate bands and built a physical factor leading model, a chemical factors leading model as well as a comprehensive factor model. The authors found that all the three models' discriminant rates were above 96 percents, which can meet the needs of the rapid detection of raw Chinese medicinal crop materials. While the physical factors model had a simple operation, the discriminant rate was relatively low. The chemical factors model' discriminant rate was higher, but the computation is much more complex. Among the three models, the mixed factor model had the best result with the highest discrimination rate (100 percents) and a smaller number of principal components (4). The effect was the most ideal. It proved that physical factors play an important part in NIR modeling. The cross section method is accurate and convenient which can be used in the quality control in enterprise, realizing the rapid screening of the medicine raw materials.

  1. Dominance of Antinodal Quasiparticles on the Transport Properties of Heavily Overdoped High-To Cuprates: Infrared-Reflectance Spectra

    Institute of Scientific and Technical Information of China (English)

    MA Yong-Chang; ZHAO Jie; AN Yu-Kai; LIU Ji-Wen

    2009-01-01

    The infrared reflectance spectrum up to 2500 cm-1 for heavily overdoped TI-2201 at 300 K has been analysed under the semiclassical approximation. In this approach, we use two independent sets of parameters to fit the reflectance: the momentum-dependent Fermi velocity vk and the momentum-dependent scattering rate τ-1 (εk). Unlike the case at optimal doping in which the transport properties are dominated by the nodal quasi-particles (QPs), both the lifetime and the Fermi velocity of the QPs in the antinodal region near the Fermi surface increase remarkably for the heavily overdoped samples. Our fitting results indicate that the antinodal QPs tend to dominate the transport properties in heavily overdoped bigb-Tc cuprates.

  2. Study of far-infrared reflection and Raman scattering spectra in reactive ion, etched ZnTe

    Institute of Scientific and Technical Information of China (English)

    吴森; 沈文忠; 小川博司; 郭其新

    2003-01-01

    Far-infrared reflection and Raman scattering measurements have been carried out on reactive ion,etched p-ZnTe samples.The averaged thickness of the surface damaged layer is found to be in the range of 1.0-1.5μm,and the,etch-induced defect density is in the order of 1018cm-3.The Raman intensity ratio between the second-order Raman peaks and the first-order longitudinal optical phonons reveals an increase trend with the radio frequency(rf)power.With the aid of related theories,we discuss the effects of the rf plasma power and the concentration of CH4/H2 on the damage,disorder,and the second-order Raman structures in p-ZnTe samples.

  3. Technical Note: Recipe for monitoring of total ozone with a precision of around 1 DU applying mid-infrared solar absorption spectra

    Directory of Open Access Journals (Sweden)

    M. Schneider

    2008-01-01

    Full Text Available Mid-infrared solar absorption spectra recorded by a state-of-the-art ground-based FTIR system have the potential to provide precise total O3 amounts. The currently best-performing retrieval approaches use a combination of small and broad spectral O3 windows between 780 and 1015 cm−1. We show that for these approaches the uncertainties of the temperature profile are by far the major error sources. We demonstrate that a joint optimal estimation of temperature and O3 profiles widely eliminates this error. The improvements are documented by an extensive theoretical error estimation. Our results suggest that mid-infrared FTIR measurements can provide total O3 amounts with a precision of around 1 DU, placing this method among the most precise ground-based O3 monitoring techniques. We recapitulate the requirements on the instrumental hardware and on the retrieval that are needed to achieve this high precision.

  4. Analytical Morse/long-range model potential and predicted infrared and microwave spectra for a symmetric top-atom dimer: a case study of CH₃F-He.

    Science.gov (United States)

    Ma, Yong-Tao; Zeng, Tao; Li, Hui

    2014-06-07

    Four-dimensional ab initio intermolecular potential energy surfaces (PESs) for CH3F-He that explicitly incorporates dependence on the Q3 stretching normal mode of the CH3F molecule and are parametrically dependent on the other averaged intramolecular coordinates have been calculated. Analytical three-dimensional PESs for v3(CH3F) = 0 and 1 are obtained by least-squares fitting the vibrationally averaged potentials to the Morse/Long-Range potential function form. With the 3D PESs, we employ Lanczos algorithm to calculate rovibrational levels of the dimer system. Following some re-assignments, the predicted transition frequencies are in good agreement with experimental microwave data for ortho-CH3F, with the root-mean-square deviation of 0.042 cm(-1). We then provide the first prediction of the infrared and microwave spectra for the para-CH3F-He dimer. The calculated infrared band origin shifts associated with the ν3 fundamental of CH3F are 0.039 and 0.069 cm(-1) for para-CH3F-He and ortho-CH3F-He, respectively.

  5. The 2008 outburst in the Young Stellar System Z CMa. III - Multi-epoch high-angular resolution images and spectra of the components in near-infrared

    CERN Document Server

    Bonnefoy, M; Dougados, C; Kospal, A; Benisty, M; Duchene, G; Bouvier, J; Garcia, P J V; Whelan, E; Antoniucci, S; Podio, L

    2016-01-01

    Z CMa is a complex pre-main sequence binary with a current separation of 100 mas, known to consist of an FU Orionis star (SE component) and an embedded Herbig Be star (NW component). Immediately when the late-2008 outburst of Z CMa was announced to the community, we initiated a high angular resolution imaging campaign with VLT/NaCo, Keck/NIRC2, VLT/SINFONI, and Keck/OSIRIS which aimed at characterizing the outburst of both components of the system in the near-infrared. We confirm that the NW star dominates the system flux in the 1.1-3.8 microns range and is responsible for the photometric outburst. We extract the first medium-resolution (R=2000-4000) near-infrared (1.1-2.4 microns) spectra of the individual components during and after the outburst. The SE component has a spectrum typical of FU Orionis objects. The NW component spectrum is characteristic of embedded outbursting protostars and EX Or objects. It displays numerous emission lines during the outburst whose intensity correlates with the system activ...

  6. Quantification of several atmospheric gases from high resolution infrared solar spectra obtained at the South Pole in 1980 and 1986

    Science.gov (United States)

    Goldman, Aaron; Murcray, Frank J.; Murcray, Frank H.; Murcray, David G.; Rinsland, Curtis P.

    1988-01-01

    High-resolution solar absorption spectra recorded at the Amundsen-Scott South Pole Station were analyzed to obtain total column amounts of O3, N2O, HNO3, CO2, CH4, and CF2Cl2, and to investigate the differences in the values obtained in December 1980 with those obtained in December 1986. In addition, vertical column amounts for HCl, NO, NO2, and C2H6 were derived for December 1986. One interesting feature of these results is that the total column amounts of HCl measured for several days at the South Pole (/6.4 + or - 0.8/ x 10 to the 15th molecules/sq cm) were high compared with the HCl column amounts reported for lower latitudes.

  7. Dust in the Photospheric Environment II. Effect on the Near Infrared Spectra of L and T Dwarfs

    CERN Document Server

    Tsuji, T; Yanagisawa, K; Tsuji, Takashi; Nakajima, Tadashi; Yanagisawa, Kenshi

    2004-01-01

    We report an attempt to interpret the spectra of L and T dwarfs with the use of the Unified Cloudy Model (UCM). For this purpose, we extend the grid of the UCMs to the cases of log g = 4.5 and 5.5. The dust column density relative to the gas column density in the observable photosphere is larger at the higher gravities, and molecular line intensity is generally smaller at the higher gravities. The overall spectral energy distributions (SEDs) are f_{J} f_{K} in early T dwarfs (L/T transition objects), and finally f_{J} > f_{H} > f_{K} in middle and late T dwarfs, where f_{J}, f_{H}, and f_{K} are the peak fluxes at J, H, and K bands, respectively, in f_{\

  8. Fourier transform infrared microspectroscopy shows significant differences between spectra of undifferentiated and polynucleated FLG 29.1 dried cells

    Science.gov (United States)

    Romano, Salvatore; Benvenuti, Susanna; Conti, Antonio; Benedetti, Enzo; Bramanti, Emilia; Rossi, Ilaria; Benedetti, Edoardo

    1994-02-01

    In a recent study made on cultures of human leukaemic cells (FLG 29.1 cell line) we were able to detect, by IR microspectroscopy, some significant IR spectroscopic variations following differentiation of cells towards osteoclastic-like behavior. The present study was undertaken on the same cell line in order to monitor biochemical structure variations following fusion induced by polyetilenglycole (PEG), using FTIR microspectroscopy. The finger-print region of all the spectra was retained and normalized according to a new regression procedure. Eleven bands were selected and total band power and mean power per unit frequency were compared with the corresponding reference session bands by a Dunnett's T test. Significant differences were found in both the tested variables only between treated and untreated cells, in 6 bands.

  9. Estimating mineral abundances of clay and gypsum mixtures using radiative transfer models applied to visible-near infrared reflectance spectra

    Science.gov (United States)

    Robertson, K. M.; Milliken, R. E.; Li, S.

    2016-10-01

    Quantitative mineral abundances of lab derived clay-gypsum mixtures were estimated using a revised Hapke VIS-NIR and Shkuratov radiative transfer model. Montmorillonite-gypsum mixtures were used to test the effectiveness of the model in distinguishing between subtle differences in minor absorption features that are diagnostic of mineralogy in the presence of strong H2O absorptions that are not always diagnostic of distinct phases or mineral abundance. The optical constants (k-values) for both endmembers were determined from bi-directional reflectance spectra measured in RELAB as well as on an ASD FieldSpec3 in a controlled laboratory setting. Multiple size fractions were measured in order to derive a single k-value from optimization of the optical path length in the radiative transfer models. It is shown that with careful experimental conditions, optical constants can be accurately determined from powdered samples using a field spectrometer, consistent with previous studies. Variability in the montmorillonite hydration level increased the uncertainties in the derived k-values, but estimated modal abundances for the mixtures were still within 5% of the measured values. Results suggest that the Hapke model works well in distinguishing between hydrated phases that have overlapping H2O absorptions and it is able to detect gypsum and montmorillonite in these simple mixtures where they are present at levels of ∼10%. Care must be taken however to derive k-values from a sample with appropriate H2O content relative to the modeled spectra. These initial results are promising for the potential quantitative analysis of orbital remote sensing data of hydrated minerals, including more complex clay and sulfate assemblages such as mudstones examined by the Curiosity rover in Gale crater.

  10. Ab initio MO calculations on the Structure and Raman and Infrared Spectra of the [Al4O2Cl10]2- oxide species in chloroaluminate melts

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2007-01-01

    The oxide complexation chemistry in molten tetrachloroaluminate salts and ionic liquids is discussed with respect to what possible structures that may be formed in addition to [AlCl4]-: [Al2OCl6]2-, [Al3OCl8]-, [Al2O2Cl4]2-, [Al3O2Cl6]- and [Al4O2Cl10]2-. Ab initio Molecular Orbital (MO) calculat......The oxide complexation chemistry in molten tetrachloroaluminate salts and ionic liquids is discussed with respect to what possible structures that may be formed in addition to [AlCl4]-: [Al2OCl6]2-, [Al3OCl8]-, [Al2O2Cl4]2-, [Al3O2Cl6]- and [Al4O2Cl10]2-. Ab initio Molecular Orbital (MO...... system of staggered (approximate D3d symmetry), in analogy with the linear Al-O-Al geometry of the analogous [Al2OF6]2- ion, found previously. The calculations included determination of the vibrational harmonic normal modes and the infrared and Raman spectra, (vibrational band wavenumbers and intensities......), without any empiric adjustments of the harmonic force constants, using constants directly predicted from the Gaussian 03W program. Previously obtained IR absorption and Raman scattering spectra of melts are assigned, by comparing to the ab initio quantum mechanical vibrational analysis results...

  11. Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

    Science.gov (United States)

    Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

    2017-01-01

    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.

  12. Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s-trans- and s-gauche-1,3-Butadiene.

    Science.gov (United States)

    Krasnoshchekov, Sergey V; Craig, Norman C; Boopalachandran, Praveenkumar; Laane, Jaan; Stepanov, Nikolay F

    2015-10-29

    A quantum-mechanical (hybrid MP2/cc-pVTZ and CCSD(T)/cc-pVTZ) full quartic potential energy surface (PES) in rectilinear normal coordinates and the second-order operator canonical Van Vleck perturbation theory (CVPT2) are employed to predict the anharmonic vibrational spectra of s-trans- and s-gauche-butadiene (BDE). These predictions are used to interpret their infrared and Raman scattering spectra. New high-temperature Raman spectra in the gas phase are presented in support of assignments for the gauche conformer. The CVPT2 solution is based on a PES and electro-optical properties (EOP; dipole moment and polarizability) expanded in Taylor series. Higher terms than those routinely available from Gaussian09 software were calculated by numerical differentiation of quadratic force fields and EOP using the MP2/cc-pVTZ model. The integer coefficients of the polyad quantum numbers were derived for both conformers of BDE. Replacement of harmonic frequencies by their counterparts from the CCSD(T)/cc-pVTZ model significantly improved the agreement with experimental data for s-trans-BDE (root-mean-square deviation ≈ 5.5 cm(-1)). The accuracy in predicting the rather well-studied spectrum of fundamentals of s-trans-BDE assures good predictions of the spectrum of s-gauche-BDE. A nearly complete assignment of fundamentals was obtained for the gauche conformer. Many nonfundamental transitions of the BDE conformers were interpreted as well. The predictions of multiple Fermi resonances in the complex CH-stretching region correlate well with experiment. It is shown that solving a vibrational anharmonic problem through a numerical-analytic implementation of CVPT2 is a straightforward and computationally advantageous approach for medium-size molecules in comparison with the standard second-order vibrational perturbation theory (VPT2) based on analytic expressions.

  13. Infrared spectra of two isomers of protonated carbonyl sulfide (HOCS+ and HSCO+) and t-HOCS in solid para-hydrogen

    Science.gov (United States)

    Tsuge, Masashi; Lee, Yuan-Pern

    2016-10-01

    We report infrared (IR) spectra of HOCS+, HSCO+, t-HOCS, and other species produced on electron bombardment of a mixture of carbonyl sulfide (OCS) and para-hydrogen (p-H2) during deposition at 3.2 K. After maintenance of the matrix in darkness for 15 h, the intensities of absorption features of HOCS+ at 2945.9 (ν1), 1875.3 (ν2), and 1041.9 (ν3) cm-1 and those of HSCO+ at 2506.9 (ν1) and 2074.2 (ν2) cm-1 decreased through neutralization with trapped electrons. Lines observed at 3563.4, 1394.8, and 1199.0 cm-1, which decreased slightly in intensity after maintenance in darkness and were nearly depleted after irradiation at 373 nm, are assigned to a t-HOCS radical. The corresponding spectra of their 13C- and D-isotopologues were observed. The IR spectra of HSCO+ and t-HOCS and those of modes ν2 and ν3 of HOCS+ are new. The assignments were made according to the expected chemical behavior and a comparison of experimental and calculated wavenumbers and 13C- and D-isotopic shifts. The wavenumber of the OH stretching mode (2945.9 cm-1) of HOCS+ in solid p-H2 is significantly red-shifted from that (3435.16 cm-1) reported for gaseous HOCS+; this shift is attributed to partial sharing of a proton between OCS and H2. The corresponding p-H2 induced shift is small in HSCO+ because of a much weaker interaction between HSCO+ and H2.

  14. Satellite-based forest monitoring: spatial and temporal forecast of growing index and short-wave infrared band.

    Science.gov (United States)

    Bayr, Caroline; Gallaun, Heinz; Kleb, Ulrike; Kornberger, Birgit; Steinegger, Martin; Winter, Martin

    2016-04-18

    For detecting anomalies or interventions in the field of forest monitoring we propose an approach based on the spatial and temporal forecast of satellite time series data. For each pixel of the satellite image three different types of forecasts are provided, namely spatial, temporal and combined spatio-temporal forecast. Spatial forecast means that a clustering algorithm is used to group the time series data based on the features normalised difference vegetation index (NDVI) and the short-wave infrared band (SWIR). For estimation of the typical temporal trajectory of the NDVI and SWIR during the vegetation period of each spatial cluster, we apply several methods of functional data analysis including functional principal component analysis, and a novel form of random regression forests with online learning (streaming) capability. The temporal forecast is carried out by means of functional time series analysis and an autoregressive integrated moving average model. The combination of the temporal forecasts, which is based on the past of the considered pixel, and spatial forecasts, which is based on highly correlated pixels within one cluster and their past, is performed by functional data analysis, and a variant of random regression forests adapted to online learning capabilities. For evaluation of the methods, the approaches are applied to a study area in Germany for monitoring forest damages caused by wind-storm, and to a study area in Spain for monitoring forest fires.

  15. Infrared Plasmonic Refractive Index Sensor with Ultra-High Figure of Merit Based on the Optimized All-Metal Grating

    Science.gov (United States)

    Li, Ruifang; Wu, Dong; Liu, Yumin; Yu, Li; Yu, Zhongyuan; Ye, Han

    2017-01-01

    A perfect ultra-narrow band infrared metamaterial absorber based on the all-metal-grating structure is proposed. The absorber presents a perfect absorption efficiency of over 98% with an ultra-narrow bandwidth of 0.66 nm at normal incidence. This high efficient absorption is contributed to the surface plasmon resonance. Moreover, the surface plasmon resonance-induced strong surface electric field enhancement is favorable for application in biosensing system. When operated as a plasmonic refractive index sensor, the ultra-narrow band absorber has a wavelength sensitivity 2400 nm/RIU and an ultra-high figure of merit 3640, which are much better than those of most reported similar plasmonic sensors. Besides, we also comprehensively investigate the influences of structural parameters on the sensing properties. Due to the simplicity of its geometry structure and its easiness to be fabricated, the proposed high figure of merit and sensitivity sensor indicates a competitive candidate for applications in sensing or detecting fields.

  16. Genetic analysis of the Fourier-transform infrared spectra of bovine milk with emphasis on individual wavelengths related to specific chemical bonds.

    Science.gov (United States)

    Bittante, G; Cecchinato, A

    2013-09-01

    Fourier-transform infrared (FTIR) spectra are used to predict the fat, protein, casein, and lactose contents of milk. These estimates are currently used to predict the individual estimated breeding values of animals. The objective of the present study was to estimate the genetic variation and heritabilities of the milk transmittance spectrum at each individual FTIR wave. Milk was sampled once per cow from a total of 1,064 Italian Brown Swiss cows from 30 herds, sired by 50 artificial insemination sires. The FTIR spectra of all samples were collected within 3 h of sampling from 25 mL of milk. The obtained spectral range comprised wavenumbers 5,000 to 930×cm(-1), corresponding to wavelengths 2.00 to 10.76 μm and frequencies from 149.9 to 27.9 THz, for a total of 1,056 waves. These were acquired using a MilkoScan FT120 FTIR interferometer (Foss Electric A/S, Hillerød, Denmark). Each spectral data point was treated as a single trait and analyzed using an animal model REML method. The results indicated that the transmittance of the bovine milk FTIR spectrum was heritable for most individual waves in the wavenumber interval from 5,000 to 930×cm(-1). Moreover, the transmittance of contiguous FTIR waves was much more highly correlated in terms of the average value and phenotypic variation, compared with genetic variation. In the present study, we characterized 5 regions of the FTIR spectrum that were relevant to the analysis of milk; 2 regions, one in the transition area between the short-wavelength infrared (SWIR) and mid-wavelength infrared (MWIR) divisions of the electromagnetic spectrum (SWIR-MWIR region) and another very short region in the MWIR division (MWIR-2 region), were characterized by very high phenotypic variability in the transmittance of individual milk samples within each wave. This was caused by the absorption peaks of water, which can mask the effects of other important milk components. These regions also showed high genetic variability in

  17. The MUSCLES Treasury Survey III: X-ray to Infrared Spectra of 11 M and K Stars Hosting Planets

    CERN Document Server

    Loyd, R O Parke; Youngblood, Allison; Schneider, Christian; Brown, Alexander; Hu, Renyu; Linsky, Jeffrey; Froning, Cynthia S; Redfield, Seth; Rugheimer, Sarah; Tian, Feng

    2016-01-01

    We present a catalog of panchromatic spectral energy distributions (SEDs) for 7 M and 4 K dwarf stars that span X-ray to infrared wavelengths (5 {\\AA} - 5.5 {\\mu}m). These SEDs are composites of Chandra or XMM-Newton data from 5 - ~50 {\\AA}, a plasma emission model from ~50 - 100 {\\AA}, broadband empirical estimates from 100 - 1170 {\\AA}, HST data from 1170 - 5700 {\\AA}, including a reconstruction of stellar Ly{\\alpha} emission at 1215.67 {\\AA}, and a PHOENIX model spectrum from 5700 - 55000 {\\AA}. Using these SEDs, we computed the photodissociation rates of several molecules prevalent in planetary atmospheres when exposed to each star's unattenuated flux ("unshielded" photodissociation rates) and found that rates differ among stars by over an order of magnitude for most molecules. In general, the same spectral regions drive unshielded photodissociations both for the minimally and maximally FUV active stars. However, for ozone visible flux drives dissociation for the M stars whereas NUV flux drives dissociati...

  18. Raman, FTIR, photoacoustic-infrared, and inelastic neutron scattering spectra of ternary metal hydride salts A2MH5, (A = Ca, Sr, Eu; M = Ir, Rh) and their deuterides.

    Science.gov (United States)

    Barsan, Mirela M; Butler, Ian S; Gilson, Denis F R; Moyer, Ralph O; Zhou, Wei; Wu, Hui; Udovic, Terrence J

    2012-03-15

    The vibrational spectra of the ternary metal hydride (deuteride) salts, A(2)MH(5) and A(2)MD(5), where A = calcium, strontium and europium and M = iridium(I) and rhodium(I), have been assigned using Raman, Fourier transform infrared, photoacoustic infrared, and inelastic neutron scattering spectroscopies and density functional theory (DFT) calculations. The wavenumbers of the infrared-active stretching vibrations depend upon the ionization energies of the central metal atom and the cation. The phase transition in calcium pentahydridoiridate(I) was studied as a function of temperature and pressure.

  19. The evolution of hydrocarbon dust grains in the interstellar medium and its influence on the infrared spectra of dust

    CERN Document Server

    Murga, M S; Wiebe, D S

    2016-01-01

    We present evolutionary calculations for the size and aromatization degree distributions of interstellar dust grains, driven by their destruction by radiation, collisions with gas particles, and shattering due to grain-grain collisions. Based on these calculations we model dust emission spectra. The initial grain size distribution play the important role in the evolution of an ensemble of dust particles. Radiation in the considered intensity range mostly aromatizes grains. The smallest grains are mainly destructed via sputtering by collisions with gas particles. There are no grains smaller than 20~\\AA\\ in the medium at relative gas-dust velocities more than 50~km/s, which is typical for shocks in supernova remnants. The IR emission spectrum changes significantly due to the dust evolution depending on the adopted grain properties, in particular, on the energy of the C--C bonds ($E_0$). Aromatic bands in the near-IR (2--15~$\\mu$m) are absent, if $E_0$ is low, even when the medium properties correspond to the av...

  20. Synthesis, structure, infrared and fluorescence spectra of new rare earth complexes with 6-hydroxy chromone-3-carbaldehyde benzoyl hydrazone

    Science.gov (United States)

    Wang, Bao-Dui; Yang, Zheng-Yin; Zhang, Ding-Wa; Wang, Yan

    2006-01-01

    A novel 6-hydroxy chromone-3-carbaldehyde benzoyl hydrazone ligand and its four complexes, [LnL2(NO3)2]NO3 [Ln = Eu(1), Sm(2), Tb(3), Dy(4)], were synthesized. The complexes were characterized by the elemental analyses, molar conductivity and IR spectra. The crystal and molecular structure of Sm(III) complex was determined by single-crystal X-ray diffraction: crystallized in the triclinic system, space group P-1, Z = 1, a = 11.037(4) Å, b = 14.770(5) Å, c = 15.032(7) Å, α = 60.583(4), β = 75.528(7), γ = 88.999(4), R1 = 0.0349. The fluorescence properties of complexes in the solid state and in the organic solvent were studied in detail, respectively. Under the excitation of ultraviolet light, strong red fluorescence of solid europium complex was observed. But the green fluorescence of solid terbium complex was not observed. These observations show that the ligand favor energy transfers to the emitting energy level of Eu3+. Some factors that influence the fluorescent intensity were also discussed.

  1. Mapping Large-Scale Gaseous Outflows in Ultraluminous Infrared Galaxies with Keck II ESI Spectra: Spatial Extent of the Outflow

    CERN Document Server

    Martin, C L

    2006-01-01

    The kinematics of neutral gas and warm ionized gas have been mapped in one-dimension across ultraluminous starburst galaxies using interstellar absorption and emission lines, in Keck II ESI spectra. Blue-shifted absorption is found along more of the slit than anticipated, exceeding scales of 15 kpc across several systems. The large velocity gradient measured across some of these outflows is inconsistent with a flow diverging from the central starburst -- angular momentum conservation reduces the rotational velocity of an outflow as it expands. More widespread star formation, likely triggered by the merger, probably drives these outflows, although some models suggest the collision itself could generate a wind by shock heating interstellar gas throughout the disk. Young mergers with separated nuclei present the highest outflow masses, due mainly to the larger area over which the cool gas can be detected. In a typical ULIG, the mass carried by the cool phase of the outflow is around 10^8Msun, or a few percent of...

  2. A COMPARISON OF NEAR-INFRARED PHOTOMETRY AND SPECTRA FOR Y DWARFS WITH A NEW GENERATION OF COOL CLOUDY MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Leggett, S. K. [Gemini Observatory, Northern Operations Center, 670 North A' ohoku Place, Hilo, HI 96720 (United States); Morley, Caroline V.; Fortney, Jonathan J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Marley, M. S. [NASA Ames Research Center, Mail Stop 245-3, Moffett Field, CA 94035 (United States); Saumon, D. [Los Alamos National Laboratory, P.O. Box 1663, MS F663, Los Alamos, NM 87545 (United States); Visscher, Channon, E-mail: sleggett@gemini.edu [Southwest Research Institute, Boulder, CO 80302 (United States)

    2013-02-15

    We present YJHK photometry, or a subset, for the six Y dwarfs discovered in Wide-field Infrared Survey Explorer (WISE) data by Cushing et al. The data were obtained using the Near-Infrared Imager on the Gemini North telescope; YJHK were obtained for WISEP J041022.71+150248.5, WISEP J173835.52+273258.9, and WISEPC J205628.90+145953.3; YJH for WISEPC J140518.40+553421.5 and WISEP J154151.65225025.2; and YJK for WISEP J182831.08+265037.8. We also present a far-red spectrum obtained using GMOS-North for WISEPC J205628.90+145953.3. We compare the data to Morley et al. models, which include cloud decks of sulfide and chloride condensates. We find that the models with these previously neglected clouds can reproduce the energy distributions of T9 to Y0 dwarfs quite well, other than near 5 {mu}m where the models are too bright. This is thought to be because the models do not include departures from chemical equilibrium caused by vertical mixing, which would enhance the abundance of CO and CO{sub 2}, decreasing the flux at 5 {mu}m. Vertical mixing also decreases the abundance of NH{sub 3}, which would otherwise have strong absorption features at 1.03 {mu}m and 1.52 {mu}m that are not seen in the Y0 WISEPC J205628.90+145953.3. We find that the five Y0 to Y0.5 dwarfs have 300 {approx}< T {sub eff} K {approx}< 450, 4.0 {approx}< log g {approx}< 4.5, and f {sub sed} Almost-Equal-To 3. These temperatures and gravities imply a mass range of 5-15 M {sub Jupiter} and ages around 5 Gyr. We suggest that WISEP J182831.08+265037.8 is a binary system, as this better explains its luminosity and color. We find that the data can be made consistent with observed trends, and generally consistent with the models, if the system is composed of a T {sub eff} Almost-Equal-To 325 K and log g {approx}< 4.5 primary, and a T {sub eff} Almost-Equal-To 300 K and log g {approx}> 4.0 secondary, corresponding to masses of 10 and 7 M {sub Jupiter} and an age around 2 Gyr. If our deconvolution is correct

  3. The MUSCLES Treasury Survey. III. X-Ray to Infrared Spectra of 11 M and K Stars Hosting Planets

    Science.gov (United States)

    Loyd, R. O. P.; France, Kevin; Youngblood, Allison; Schneider, Christian; Brown, Alexander; Hu, Renyu; Linsky, Jeffrey; Froning, Cynthia S.; Redfield, Seth; Rugheimer, Sarah; Tian, Feng

    2016-06-01

    We present a catalog of panchromatic spectral energy distributions (SEDs) for 7 M and 4 K dwarf stars that span X-ray to infrared wavelengths (5 Å -5.5 μm). These SEDs are composites of Chandra or XMM-Newton data from 5-˜50 Å, a plasma emission model from ˜50-100 Å, broadband empirical estimates from 100-1170 Å, Hubble Space Telescope data from 1170-5700 Å, including a reconstruction of stellar Lyα emission at 1215.67 Å, and a PHOENIX model spectrum from 5700-55000 Å. Using these SEDs, we computed the photodissociation rates of several molecules prevalent in planetary atmospheres when exposed to each star’s unattenuated flux (“unshielded” photodissociation rates) and found that rates differ among stars by over an order of magnitude for most molecules. In general, the same spectral regions drive unshielded photodissociations both for the minimally and maximally FUV active stars. However, for O3 visible flux drives dissociation for the M stars whereas near-UV flux drives dissociation for the K stars. We also searched for an far-UV continuum in the assembled SEDs and detected it in 5/11 stars, where it contributes around 10% of the flux in the range spanned by the continuum bands. An ultraviolet continuum shape is resolved for the star ɛ Eri that shows an edge likely attributable to Si ii recombination. The 11 SEDs presented in this paper, available online through the Mikulski Archive for Space Telescopes, will be valuable for vetting stellar upper-atmosphere emission models and simulating photochemistry in exoplanet atmospheres.

  4. The optimum measurement precision evaluation for blood components using near-infrared spectra on 1000-2500 nm

    Science.gov (United States)

    Zhang, Ziyang; Sun, Di; Han, Tongshuai; Guo, Chao; Liu, Jin

    2016-10-01

    In the non-invasive blood components measurement using near infrared spectroscopy, the useful signals caused by the concentration variation in the interested components, such as glucose, hemoglobin, albumin etc., are relative weak. Then the signals may be greatly disturbed by a lot of noises in various ways. We improved the signals by using the optimum path-length for the used wavelength to get a maximum variation of transmitted light intensity when the concentration of a component varies. And after the path-length optimization for every wavelength in 1000-2500 nm, we present the detection limits for the components, including glucose, hemoglobin and albumin, when measuring them in a tissue phantom. The evaluated detection limits could be the best reachable precision level since it assumed the measurement uses a high signal-to-noise ratio (SNR) signal and the optimum path-length. From the results, available wavelengths in 1000-2500 nm for the three component measurements can be screened by comparing their detection limit values with their measurement limit requirements. For other blood components measurement, the evaluation their detection limits could also be designed using the method proposed in this paper. Moreover, we use an equation to estimate the absorbance at the optimum path-length for every wavelength in 1000-2500 nm caused by the three components. It could be an easy way to realize the evaluation because adjusting the sample cell's size to the precise path-length value for every wavelength is not necessary. This equation could also be referred to other blood components measurement using the optimum path-length for every used wavelength.

  5. Infrared and Raman spectra of bicyclic molecules using scaled noncorrelated and correlated {ital ab initio} force fields

    Energy Technology Data Exchange (ETDEWEB)

    Collier, W.B. [Department of Chemistry, Oral Roberts University, Tulsa, Oklahoma 74171 (United States); Magdo, I. [Gedeon Richter Ltd., Molecular Design Unit, P.O. Box 27, H-1475, Budapest (Hungary); Klots, T.D. [Bartlesville Thermodynamic Group, BDM Petroleum Technologies, P.O. Box 2543, Bartlesville, Oklahoma 74005 (United States)

    1999-03-01

    This paper reports the application of a scaled {ital ab initio} calculated harmonic force field to predict the frequencies, infrared intensities, Raman intensities, and depolarization ratios of benzofuran, benzothiophene, indole, benzothiazole, and benzoxazole. The theoretical calculations were made using the Hartree{endash}Fock HF/3-21G{sup {asterisk}} and HF/6-31G{sup {asterisk}} basis sets and density-functional theory (DFT)B3-LYP/6-31G{sup {asterisk}} levels. The equilibrium calculated force constants are scaled according to the method of Pulay and compared with the experimentally determined frequencies, intensities, and depolarization ratios to assess the accuracy and fit of the theoretical calculation. Methods for quantitative comparison of intensities were developed. The double numerical differentiation algorithm of Komornicki and McIver was analyzed and used to calculate the Raman intensities for the (DFT)B3-LYP/6-31G{sup {asterisk}} model. The (DFT)B3-LYP/6-31G{sup {asterisk}} model is approaching the harmonic limit in the planar and nonplanar refinement of these bicyclics with wave number fits of 5 and 4 cm{sup {minus}1}, respectively. It reduces the need for scale factors and increases their transfer accuracy, largely because the scale factors values cluster near unity. The Komornicki and McIver algorithm is still a viable method for calculating Raman intensity information for methods that do not have analytic routines programmed. The main shortcoming to this method may lie in the tighter self-consistent field (SCF) convergence criterion possibly needed to calculate Raman intensities for the totally symmetric modes of large molecules. The (DFT)B3-LYP/6-31G{sup {asterisk}} model was superior for calculating the planar intensities, but equal to the HF methods for predicting the nonplanar intensities. {copyright} {ital 1999 American Institute of Physics.}

  6. [Discriminant analysis of near infrared diffuse reflectance spectra to detect adulteration of non-ruminant meat and bone meal].

    Science.gov (United States)

    Li, Qiong-Fei; Yang, Zeng-Ling; Han, Lu-Jia

    2008-03-01

    In order to study the feasibility of using near infrared (NIR) diffuse reflectance spectroscopy to discriminate adultera tion of non-ruminant meat and bone meal (MBM) with ruminant MBM, a total of 39 MBM samples made up of 15 from pig, 15 from poultry, 5 from cattle and 4 from sheep produced in different areas in China were chosen. The MBM samples were ground with 0. 5 mm sieve. 252 specimens were prepared by non-ruminant MBM deliberately adulterated with different proportion of ruminant MBM. The specimens were scanned by FOSS NIRSystem 6500. A calibration set of 180 specimens and an independent validation set of 72 specimens were randomly selected by the WINISI software. Discriminant analysis model was developed by partial least squares (PLS) on the calibration set and validated with independent validation set. The best discriminant model was obtained using standard normal variate and detrend (SNVD) and second derivative for spectrum pretreatment; this model had a coefficient of determination (R2(CV)) of 0.83 and a standard error of cross-validation (SECV) of 0. 147 1. For the independent validation set, the correct classification rate is 90%. There were a false negative specimen (0.5%) and two uncertain specimens (1%, 1.5%) in validation set. Results showed that it is feasible to use NIR diffuse reflectance spectroscopy to discriminate adulteration of non-ruminant MBM with ruminant MBM, but for specimens adulterated with ruminant MBM at less than 2%, the accuracy of calibration model needs to be improved. NIR was a rapid and non-destructive approach to discriminating adulteration of non-ruminant MBM with ruminant MIBM.

  7. Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+

    Science.gov (United States)

    Liu, Lei; Hu, Cui-E.; Tang, Mei; Chen, Xiang-Rong; Cai, Ling-Cang

    2016-10-01

    The low-lying isomers of cationic water cluster (H2O)6+ have been globally explored by using particle swarm optimization algorithm in conjunction with quantum chemical calculations. Compared with previous results, our searching method covers a wide range of structural isomers of (H2O)6+ and therefore turns out to be more effective. With these local minima, geometry optimization and vibrational analysis are performed for the most interesting clusters at second-order Møller-Plesset (MP2)/aug-cc-pVDZ level, and their energies are further refined at MP2/aug-cc-pVTZ and coupled-cluster theory with single, double, and perturbative triple excitations/aug-cc-pVDZ level. The interaction energies using the complete basis set limits at MP2 level are also reported. The relationships between their structure arrangement and their energies are discussed. Based on the results of thermal simulation, structural change from a four-numbered ring to a tree-like structure occurs at T ≈ 45 K, and the relative population of six lowest-free-energy isomers is found to exceed 4% at some point within the studied temperature range. Studies reveal that, among these six isomers, two new-found isomers constitute 10% of isomer population at 180 K, and the experimental spectra can be better explained with inclusions of the two isomers. The molecular orbitals for six representative cationic water clusters are also studied. Through topological and reduced density gradient analysis, we investigated the structural characteristics and the bonding strengths of these water cluster radical cations.

  8. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: extending the predictions to different years and different sites

    Science.gov (United States)

    Reggente, Matteo; Dillner, Ann M.; Takahama, Satoshi

    2016-02-01

    Organic carbon (OC) and elemental carbon (EC) are major components of atmospheric particulate matter (PM), which has been associated with increased morbidity and mortality, climate change, and reduced visibility. Typically OC and EC concentrations are measured using thermal-optical methods such as thermal-optical reflectance (TOR) from samples collected on quartz filters. In this work, we estimate TOR OC and EC using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE Teflon) filters using partial least square regression (PLSR) calibrated to TOR OC and EC measurements for a wide range of samples. The proposed method can be integrated with analysis of routinely collected PTFE filter samples that, in addition to OC and EC concentrations, can concurrently provide information regarding the functional group composition of the organic aerosol. We have used the FT-IR absorbance spectra and TOR OC and EC concentrations collected in the Interagency Monitoring of PROtected Visual Environments (IMPROVE) network (USA). We used 526 samples collected in 2011 at seven sites to calibrate the models, and more than 2000 samples collected in 2013 at 17 sites to test the models. Samples from six sites are present both in the calibration and test sets. The calibrations produce accurate predictions both for samples collected at the same six sites present in the calibration set (R2 = 0.97 and R2 = 0.95 for OC and EC respectively), and for samples from 9 of the 11 sites not included in the calibration set (R2 = 0.96 and R2 = 0.91 for OC and EC respectively). Samples collected at the other two sites require a different calibration model to achieve accurate predictions. We also propose a method to anticipate the prediction error; we calculate the squared Mahalanobis distance in the feature space (scores determined by PLSR) between new spectra and spectra in the calibration set. The squared Mahalanobis distance provides a crude method for assessing the

  9. A Climatology of Tropospheric CO over the Central and Southeastern United States and the Southwestern Pacific Ocean Derived from Space, Air, and Ground-based Infrared Interferometer Spectra

    Science.gov (United States)

    McMillian, W. Wallace; Strow, L. Larrabee; Revercomb, H.; Knuteson, R.; Thompson, A.

    2003-01-01

    This final report summarizes all research activities and publications undertaken as part of NASA Atmospheric Chemistry and Modeling Analysis Program (ACMAP) Grant NAG-1-2022, 'A Climatology of Tropospheric CO over the Central and Southeastern United States and the Southwestern Pacific Ocean Derived from Space, Air, and Ground-based Infrared Interferometer Spectra'. Major project accomplishments include: (1) analysis of more than 300,000 AERI spectra from the ARM SGP site yielding a 5-year (1998-2002) timeseries of CO retrievals from the Lamont, OK AERI; (2) development of a prototype CO profile retrieval algorithm for AERI spectra; (3) validation and publication of the first CO retrievals from the Scanning High-resolution Interferometer Sounder (SHIS); and (4) development of a prototype AERI tropospheric O3 retrieval algorithm. Compilation and publication of the 5-year Lamont, OK timeseries is underway including a new collaboration with scientists at the Lawrence Berkeley National Laboratory. Public access to this data will be provided upon article submission. A comprehensive CO analysis of the archive of HIS spectra of remains as the only originally proposed activity with little progress. The greatest challenge faced in this project was motivating the University of Wisconsin Co-Investigators to deliver their archived HIS and AERIOO data along with the requisite temperature and water vapor profiles in a timely manner. Part of the supplied HIS dataset from ASHOE may be analyzed as part of a Master s Thesis under a separate project. Our success with the SAFARI 2000 SHIS CO analysis demonstrates the utility of such aircraft remote sensing data given the proper support from the instrument investigators. In addition to the PI and Co-I s, personnel involved in this CO climatology project include one Post Doctoral Fellow, one Research Scientist, two graduate students, and two undergraduate students. A total of fifteen presentations regarding research related to this

  10. 微生物远红外波段复折射率测定及模型构建*%Determination and model construction of microbes’ complex refractive index in far infrared band∗

    Institute of Scientific and Technical Information of China (English)

    孙杜娟; 胡以华; 顾有林; 王勇; 李乐

    2013-01-01

      选择枯草芽孢杆菌、黑曲霉孢子和黑曲霉菌丝体等3种典型微生物制备生物样品,采用显微红外光谱仪对3种微生物样品在2.5-15µm波段的红外反射光谱进行测定,基于Kramers-Kronig (K-K)关系计算得到了微生物样品在6-14µm波段的复折射率.以水、蛋白质和核酸的红外吸收特性为基础,根据微生物样品的红外吸收谱线计算了微生物样品含水量.在3种微生物远红外波段复折射率和含水量的实测数据基础上,构建了生物颗粒在6-14µm远红外波段的复折射率模型,分析了模型的可靠性.模型的构建对发展生物样品的快速分析、鉴定方法,进而推动生物气溶胶探测、识别技术进步具有重要意义.%Bacillus subtilis, Aspergillus niger spore and Aspergillus niger mycelium are chosen for samples preparation. The above three samples’ reflection spectra in 2.5—15 µm band are recorded by using infrared microscopic spectrometer. From Kramers-Kronig (K-K) relationship, microbe samples’ complex refractive indexes in 6—14 µm band are calculated. According to the microbe samples’ absorption spectra, their water contents are calculated using the absorption characteristics of water, protein and nucleic acid. Based on the above three microbe samples’ water contents and complex refractive indexes in far infrared band, biologic particle’s complex refractive index model in 6—14 µm band are constructed and the model’s reliability is analyzed. The construction of biologic particle’s complex refractive index model has important significance in the development of rapid analysis and identification method of biologic samples, and the detection and identification technologies of biologic aerosol.

  11. Near-infrared spectroscopy and indocyanine green derived blood flow index for noninvasive measurement of muscle perfusion during exercise.

    Science.gov (United States)

    Habazettl, Helmut; Athanasopoulos, Dimitris; Kuebler, Wolfgang M; Wagner, Harrieth; Roussos, Charis; Wagner, Peter D; Ungruhe, Juergen; Zakynthinos, Spyros; Vogiatzis, Ioannis

    2010-04-01

    Near-infrared spectroscopy (NIRS) with the tracer indocyanine green (ICG) may be used for measuring muscle blood flow (MBF) during exercise, if arterial ICG concentration is measured simultaneously. Although pulse dye densitometry allows for noninvasive measurement of arterial dye concentration, this technique is sensitive to motion and may not be applicable during exercise. The aim of this study was to evaluate a noninvasive blood flow index (BFI), which is derived solely from the muscle ICG concentration curve. In 10 male cyclists 5 mg ICG were injected into an antecubital vein at rest and during cycling at 30, 60, 70, 80, 90, and 100% of previously determined maximal work load. Simultaneously blood was withdrawn through a photodensitometer at 20 ml/min from the radial artery to measure arterial ICG concentration. To measure muscle tissue ICG concentrations, two sets of NIRS optodes were positioned on the skin, one over the left seventh intercostal space and the other over the left vastus lateralis muscle. MBF was calculated from the arterial and muscle concentration data according to Fick's principle. BFI was calculated solely from the muscle concentration curve as ICG concentration difference divided by rise time between 10 and 90% of peak. During exercise mean BFI values changed similarly to MBF in both intercostal and quadriceps muscles and showed excellent correlations with MBF: r = 0.98 and 0.96, respectively. Individual data showed some scattering among BFI and MBF values but still reasonable correlations of BFI with MBF: r = 0.73 and 0.72 for intercostal and quadriceps muscles, respectively. Interobserver variability, as analyzed by Bland-Altman plots, was considerably less for BFI than MBF. These data suggest that BFI can be used for measuring changes in muscle perfusion from rest to maximal exercise. Although absolute blood flow cannot be determined, BFI has the advantages of being essentially noninvasive and having low interobserver variability.

  12. Infrared Thermometry to Estimate Crop Water Stress Index and Water Use of Irrigated Maize in Northeastern Colorado

    Directory of Open Access Journals (Sweden)

    Neil C. Hansen

    2012-11-01

    Full Text Available With an increasing demand of fresh water resources in arid/semi-arid parts of the world, researchers and practitioners are relying more than ever on remote sensing techniques for monitoring and evaluating crop water status and for estimating crop water use or crop actual evapotranspiration (ETa. In this present study, infrared thermometry was used in conjunction with a few weather parameters to develop non-water-stressed and non-transpiring baselines for irrigated maize in a semi-arid region of Colorado in the western USA. A remote sensing-based Crop Water Stress Index (CWSI was then estimated for four hourly periods each day during 5 August to 2 September 2011 (29 days. The estimated CWSI was smallest during the 10:00–11:00 a.m. and largest during the 12:00–13:00 p.m. hours. Plotting volumetric water content of the topsoil vs. CWSI revealed that there is a high correlation between the two parameters during the analyzed period. CWSI values were also used to estimate maize actual transpiration (Ta. Ta estimates were more influenced by crop biomass rather than irrigation depths alone, mainly due to the fact that the effects of deficit irrigation were largely masked by the significant precipitation during the growing season. During the study period, applying an independent remotely sensed energy balance model showed that maize ETa was 159 mm, 30% larger than CWSI-Ta (122 mm and 9% smaller than standard-condition maize ET (174 mm.

  13. CRIRES-POP: a library of high resolution spectra in the near-infrared. II. Data reduction and the spectrum of the K giant 10 Leonis

    Science.gov (United States)

    Nicholls, C. P.; Lebzelter, T.; Smette, A.; Wolff, B.; Hartman, H.; Käufl, H.-U.; Przybilla, N.; Ramsay, S.; Uttenthaler, S.; Wahlgren, G. M.; Bagnulo, S.; Hussain, G. A. J.; Nieva, M.-F.; Seemann, U.; Seifahrt, A.

    2017-02-01

    Context. High resolution stellar spectral atlases are valuable resources to astronomy. They are rare in the 1-5 μm region for historical reasons, but once available, high resolution atlases in this part of the spectrum will aid the study of a wide range of astrophysical phenomena. Aims: The aim of the CRIRES-POP project is to produce a high resolution near-infrared spectral library of stars across the H-R diagram. The aim of this paper is to present the fully reduced spectrum of the K giant 10 Leo that will form the basis of the first atlas within the CRIRES-POP library, to provide a full description of the data reduction processes involved, and to provide an update on the CRIRES-POP project. Methods: All CRIRES-POP targets were observed with almost 200 different observational settings of CRIRES on the ESO Very Large Telescope, resulting in a basically complete coverage of its spectral range as accessible from the ground. We reduced the spectra of 10 Leo with the CRIRES pipeline, corrected the wavelength solution and removed telluric absorption with Molecfit, then resampled the spectra to a common wavelength scale, shifted them to rest wavelengths, flux normalised, and median combined them into one final data product. Results: We present the fully reduced, high resolution, near-infrared spectrum of 10 Leo. This is also the first complete spectrum from the CRIRES instrument. The spectrum is available online. Conclusions: The first CRIRES-POP spectrum has exceeded our quality expectations and will form the centre of a state-of-the-art stellar atlas. This first CRIRES-POP atlas will soon be available, and further atlases will follow. All CRIRES-POP data products will be freely and publicly available online. The spectrum is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/598/A79

  14. High Resolution Infrared Spectra of Plasma Jet-Cooled - and Triacetylene in the C-H Stretch Region by CW Cavity Ring-Down Spectroscopy

    Science.gov (United States)

    Zhao, D.; Guss, J.; Walsh, A.; Doney, K.; Linnartz, H.

    2013-06-01

    Polyacetylenes form an important series of unsaturated hydrocarbons that are of astrophysical interest. Small polyacetylenes have been detected from infrared observations in dense atmosphere of Titan and in a protoplanetary nebula CRL 618. We present here high-resolution mid-infrared spectra of diacetylene (HC_{4}H) and triacetylene (HC_{6}H) that are recorded in a supersonically expanded pulsed planar plasma using an ultra-sensitive detection technique. This method uses an all fiber-laser-based optical parametric oscillator (OPO), in combination with continuous wave cavity ring-down spectroscopy (cw-CRDS) as a direct absorption detection tool. A hardware-based multi-trigger concept is developed to apply cw-CRDS to pulsed plasmas. Vibrationally hot but rotationally cold HC_{4}H and HC_{6}H are produced by discharging a C_{2}H_{2}/He/Ar gas mixture which is supersonically expanded into a vacuum chamber through a slit discharge nozzle. Experimental spectra are recorded at a resolution of ˜100 MHz in the 3305-3340 cm^{-1} region, which is characteristic of the C-H stretch vibrations of HC_{4}H and HC_{6}H. Jet-cooling in our experiment reduces the rotational temperature of both HC_{4}H and HC_{6}H to <20 K. In total, ˜2000 lines are measured. More than fourteen (vibrationally hot) bands for HC_{4}H and four bands for HC_{6}H are assigned based on Loomis-Wood diagrams, and nearly half of these bands are analyzed for the first time. For both molecules improved and new molecular constants of a series of vibrational levels are presented. The accurate molecular data reported here, particularly those for low-lying (bending) vibrational levels may be used to interpret the ro-vibrational transitions in the FIR and submillimeter/THz region. D. Zhao, J. Guss, A. Walsh, H. Linnartz Chem. Phys. Lett., {dx.doi.org/10.1016/j.cplett.2013.02.025}, in press, 2013.

  15. High resolution infrared and Raman spectra of {sup 13}C{sup 12}CD{sub 2}: The CD stretching fundamentals and associated combination and hot bands

    Energy Technology Data Exchange (ETDEWEB)

    Di Lonardo, G.; Fusina, L., E-mail: luciano.fusina@unibo.it; Canè, E.; Tamassia, F. [Dipartimento di Chimica Industriale “Toso Montanari,” Università di Bologna, Viale Risorgimento 4, I-40136 Bologna (Italy); Martínez, R. Z.; Bermejo, D. [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid (Spain)

    2015-09-07

    Infrared and Raman spectra of mono {sup 13}C fully deuterated acetylene, {sup 13}C{sup 12}CD{sub 2}, have been recorded and analysed to obtain detailed information on the C—D stretching fundamentals and associated combination, overtone, and hot bands. Infrared spectra were recorded at an instrumental resolution ranging between 0.006 and 0.01 cm{sup −1} in the region 1800–7800 cm{sup −1}. Sixty new bands involving the ν{sub 1} and ν{sub 3} C—D stretching modes also associated with the ν{sub 4} and ν{sub 5} bending vibrations have been observed and analysed. In total, 5881 transitions have been assigned in the investigated spectral region. In addition, the Q branch of the ν{sub 1} fundamental was recorded using inverse Raman spectroscopy, with an instrumental resolution of about 0.003 cm{sup −1}. The transitions relative to each stretching mode, i.e., the fundamental band, its first overtone, and associated hot and combination bands involving bending states with υ{sub 4} + υ{sub 5} up to 2 were fitted simultaneously. The usual Hamiltonian appropriate to a linear molecule, including vibration and rotation l-type and the Darling–Dennison interaction between υ{sub 4} = 2 and υ{sub 5} = 2 levels associated with the stretching states, was adopted for the analysis. The standard deviation for each global fit is ≤0.0004 cm{sup −1}, of the same order of magnitude of the measurement precision. Slightly improved parameters for the bending and the ν{sub 2} manifold have been also determined. Precise values of spectroscopic parameters deperturbed from the resonance interactions have been obtained. They provide quantitative information on the anharmonic character of the potential energy surface, which can be useful, in addition to those reported in the literature, for the determination of a general anharmonic force field for the molecule. Finally, the obtained values of the Darling–Dennison constants can be valuable for understanding energy flows

  16. Infrared spectra and structures of the neutral and charged CrCO2 and Cr(CO2)2 isomers in solid neon.

    Science.gov (United States)

    Zhang, Qingnan; Chen, Mohua; Zhou, Mingfei

    2014-08-01

    The reactions from codeposition of laser-ablated chromium atoms with carbon dioxide in excess neon are studied by infrared absorption spectroscopy. The species formed are identified by the effects of isotopic substitution on their infrared spectra. Density functional calculations are performed to support the spectral assignments and to interpret the geometric and electronic structures of the experimentally observed species. Besides the previously reported insertion products OCrCO and O2Cr(CO)2, the one-to-one Cr(CO2) complex and the one-to-two Cr(CO2)2 complex as well as the CrOCrCO and OCCrCO3 complexes are also formed. The Cr(CO2) complex is characterized to be side-on η(2)-C,O-coordinated. The Cr(CO2)2 complex is identified to involve a side-on η(2)-C,O-coordinated CO2 and an end-on η(1)-O-coordinated CO2. OCCrCO3 is a carbonate carbonyl complex predicted to have a planar structure with a η(2)-O,O-coordinated carbonate ligand. The CrOCrCO complex is predicted to be linear with a high-spin ground state. Besides the neutral molecules, charged species are also produced. The Cr(CO2)(+) and Cr(CO2)2(+) cation complexes are characterized to have linear end-on η(1)-O-coordinated structures with blue-shifted antisymmetric CO2 stretching vibrational frequencies. The OCrCO(-) anion is bent with the Cr-O and CO stretching frequencies red-shifted from those of OCrCO neutral molecule.

  17. Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide

    Science.gov (United States)

    Mohamed, Tarek A.; Hassan, Ali M.; Soliman, Usama A.; Zoghaib, Wajdi M.; Husband, John; Abdelall, Mahmoud M.

    2011-01-01

    The Raman and infrared spectra of solid 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide (AMPC, C 6H 7N 5S 2) were measured in the spectral range of 3700-100 cm -1 and 4000-200 cm -1 with a resolution of 4 and 0.5 cm -1, respectively. Aided by normal coordinate analysis and potential energy distributions, a confident vibrational assignment of all fundamentals is proposed herein. As a result of internal rotation around C sbnd N and/or C sbnd S bonds, 32 rotational isomers are suggested for AMPC (C s symmetry). RHF and DFT/B3LYP quantum mechanical calculations including polarization and diffusion functions up to 6-311++G(d,p) basis sets, predict that after complete relaxation of the 32 possible isomers, four structures lie within 1500 cm -1 of the lowest energy conformer. However, vibrational analysis reveals the lowest energy conformer to be the only structure giving all real frequencies. Thus, the only stable conformer of AMPC is shown to have a fully planar skeleton with the NH 2 groups trans to one another. The recorded IR and Raman spectral measurements favor the calculated structural parameters which are further supported by spectral simulation. Additional support is given by 1H and 13C NMR spectra recorded with the sample dissolved in DMSO-d 6 and by predicted chemical shifts at the B3LYP/6-311+G(2d,p) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). Finally, CH 3, CH 3S, and NH 2 torsional barriers to internal rotation have been investigated using the optimized structural parameters from the B3LYP method with the 6-31G(d) basis set. The results are discussed herein and compared with similar molecules whenever appropriate.

  18. On the Constancy of the Photon Index of X-ray spectra of 4U~1728-34 through all spectral states

    CERN Document Server

    Seifina, Elena

    2011-01-01

    We present an analysis of the spectral properties observed in X-rays from Neutron Star X-ray binary 4U~1728-34 during transitions between the low and the high luminosity states when electron temperature kT_e of the Compton cloud monotonically decreases from 15 to 2.5 keV. We analyze the transition episodes from this source observed with BeppoSAX and RXTE. We find that the X-ray broad-band energy spectra of 4U~1728-34 during all spectral states can be modeled by a combination of a thermal (black body-like) component, a Comptonized component (which we herein denote COMPTB) and a Gaussian component. Spectral analysis using this model evidences that the photon power-law index Gamma is almost constant (Gamma=1.99+/-0.02) when kT_e changes from 15 to 2.5 keV during these spectral transitions. We explain this quasi-stability of the index by the model in which the spectrum is dominated by the strong thermal Comptonized component formed in the transition layer (TL) between the accretion disk and neutron star surface. ...

  19. A new synthetic library of the Near-Infrared CaII triplet indices. I.Index Definition, Calibration and Relations with stellar atmospheric parameters

    CERN Document Server

    Du, Wei; Zhao, Yong-Heng

    2011-01-01

    Adopting the SPECTRUM package, we have synthesized a set of 2,890 Near-InfraRed (NIR) synthetic spectra with a resolution and wavelength sampling similar to the SDSS and the forthcoming LAMOST spectra. During the synthesis, we have applied the `New grids of ATLAS9 Model Atmosphere' to provide a grid of local thermodynamic equilibrium (LTE) model atmospheres. This synthetic stellar library is composed of 1,350 solor scaled abundance (SSA) and 1,530 non-solar scaled abundance (NSSA) spectra, grounding on which we have defined a new set of NIR CaII triplet indices and an index CaT as the sum of the three. Then, these defined indices have been automatically measured on the synthetic spectra and calibrated with the indices computed on the observational spectra from the INDO-U.S. stellar library. In order to check the effect of alpha-element enhancement on the so-defined CaII indices, we have compared indices measured on the SSA spectra with those on the NSSA ones at the same terns of stellar parameters (Teff, log ...

  20. Predicting Acorn-Grass Weight Gain Index using non-destructive Near Infrared Spectroscopy in order to classify Iberian pig carcasses according to feeding regime

    Directory of Open Access Journals (Sweden)

    Pérez-Marín, D.

    2013-04-01

    Full Text Available The classification of Iberian pig carcasses into different commercial categories according to feeding regime was evaluated by means of a non-destructive analysis of the subcutaneous adipose tissue using Near Infrared Spectroscopy (NIRS. A quantitative approach was used to predict the Acorn-Grass Weight Gain Index (AGWGI, and a set of criteria was established for commercial classification purposes. A total of 719 animals belonging to various batches, reflecting a wide range of feeding regimes, production systems and years, were analyzed with a view to developing and evaluating quantitative NIRS models. Results for the external validation of these models indicate that NIRS made clear differentiation of batches as a function of three feeding regimes possible with high accuracy (Acorn, Recebo and Feed, on the basis of the mean representative spectra of each batch. Moreover, individual analysis of the animals showed a broad consensus between field inspection information and the classification based on the AGWGI NIRS prediction, especially for extreme categories (Acorn and Feed.La clasificación en distintas categorías comerciales según régimen alimenticio de canales de cerdo Ibérico fue evaluada mediante el análisis no destructivo de muestras de tejido adiposo subcutáneo por Espectroscopía del Infrarrojo Cercano (NIRS. Partiendo de una aproximación cuantitativa para predecir el Índice de Reposición en Montanera (IRM se establecieron una serie de criterios para proceder a su clasificación comercial. Se analizaron un total de 719 animales pertenecientes a diversas partidas, que recogen una amplia variabilidad de muestras de distintos regímenes alimenticios, campañas y sistemas productivos, para el desarrollo y evaluación de los modelos NIRS cuantitativos. Los resultados de validación externa de los modelos indicaron que es posible discriminar con una gran exactitud entre partidas de distintos categorías (Bellota, Recebo y Cebo, en base