WorldWideScience

Sample records for resolution infrared spectra

  1. Low resolution infrared spectra of quasars

    International Nuclear Information System (INIS)

    Soifer, B.T.; Neugebauer, G.; Oke, J.B.; Matthews, K.

    1980-01-01

    Low resolution spectra of a significant sample of quasars show that the Paschen α and Balmer line ratios do not agree with the radiative recombination case B result and vary widely within the quasars sampled. The range in Pα:Hβ ratios is a factor of approximately 6, while the range in Lyα:Hα ratios is a factor of approximately 5. For the Pα:Balmer series, the deviations from case B recombination are not consistent with reddening, but appear, within large dispersions, to be consistent with optical depth effects in the Balmer lines affecting the line ratios. The Lyα:Hα ratio is, however, correlated with the continuum spectral index, and can be explained as due to reddening affecting both the lines and continuum. Recent observational results based on a joint infrared/optical survey of the hydrogen line spectra of a significant number of the brightest low and high redshift quasars are summarised. This survey includes 12 quasars in the redshift range 0.07 1.5, where Hα and/or Hβ is redshifted into the 1.65μm or 2.2μm atmospheric windows. (Auth.)

  2. Atlas of high resolution infrared spectra of carbon dioxide

    Science.gov (United States)

    Rinsland, C. P.; Benner, D. C.; Devi, V. M.; Ferry, P. S.; Sutton, C. H.; Richardson, D. J.

    1984-01-01

    A long path, low pressure laboratory spectrum of carbon dioxide is presented for the spectral region 1830 to 2010/cm. The data were recorded at 0.01/cm resolution and room temperature with the Fourier transform spectrometer in the McMath solar telescope complex at Kitt Peak National Observatory. A list of positions and assignments is given for the 1038 lines observed in this region. A total of 30 bands and subbands of 12C1602, 13C1602, 12C160180, 12C160170, and 13C160180 were observed. Previously announced in STAR as N83-19598

  3. Update from the Analysis of High Resolution Propane Spectra and the Interpretation of Titan's Infrared Spectra

    Science.gov (United States)

    Klavans, V.; Nixon, C.; Hewagama, T.; Jennings, D. E.

    2012-01-01

    Titan has an extremely thick atmosphere dominated by nitrogen, but includes a range of trace species such as hydrocarbons and nitriles. One such hydrocarbon is propane (C3H8). Propane has 21 active IR bands covering broad regions of the mid-infrared. Therefore, its ubiquitous signature may potentially mask weaker signatures of other undetected species with important roles in Titan's chemistry. Cassini's Composite Infrared Spectrometer (CIRS) observations of Titan's atmosphere hint at the presence of such molecules. Unfortunately, C3H8 line atlases for the vibration bands V(sub 8), V(sub 21), V(sub 20), and V(sub 7) (869, 922, 1054, and 1157 per centimeter, respectively) are not currently available for subtracting the C3H8 signal to reveal, or constrain, the signature of underlying chemical species. Using spectra previously obtained by Jennings, D. E., et al. at the McMath-Pierce FTIR at Kitt Peak, AZ, as the source and automated analysis utilities developed for this application, we are compiling an atlas of spectroscopic parameters for propane that characterize the ro-vibrational transitions in the above bands. In this paper, we will discuss our efforts for inspecting and fitting the aforementioned bands, present updated results for spectroscopic parameters including absolute line intensities and transition frequencies in HITRAN and GEISA formats, and show how these optical constants will be used in searching for other trace chemical species in Titan's atmosphere. Our line atlas for the V(sub 21) band contains a total number of 2971 lines. The band integrated strength calculated for the V(sub 21) band is 1.003 per centimeter per (centimeter-atm).

  4. High-Resolution Infrared and Raman Spectra of the Polycrystalline Sinomenine Hydrochloride

    Directory of Open Access Journals (Sweden)

    Liu Xiao-Dong

    2016-01-01

    Full Text Available High-resolution infrared and Raman spectra of the polycrystalline sinomenine (SM hydrochloride have been measured to work out its whole really existing vibrational spectral bands. Except for the hydroxyl stretching modes and IR active bands less than 400 cm−1, most normal modes (about 34 are both IR and Raman active. In addition, 8 Raman bands less than 400 cm−1 are tentatively assigned, for the first time to our knowledge, to stretching/bending modes of the aromatic-ring−methoxyls and (SMH+–Cl− ions, respectively.

  5. 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{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).

  6. Multivariate curve resolution using a combination of mid-infrared and near-infrared spectra for the analysis of isothermal epoxy curing reaction

    Science.gov (United States)

    Yamasaki, Hideki; Morita, Shigeaki

    2018-05-01

    Multivariate curve resolution (MCR) was applied to a hetero-spectrally combined dataset consisting of mid-infrared (MIR) and near-infrared (NIR) spectra collected during the isothermal curing reaction of an epoxy resin. An epoxy monomer, bisphenol A diglycidyl ether (BADGE), and a hardening agent, 4,4‧-diaminodiphenyl methane (DDM), were used for the reaction. The fundamental modes of the Nsbnd H and Osbnd H stretches were highly overlapped in the MIR region, while their first overtones could be independently identified in the NIR region. The concentration profiles obtained by MCR using the hetero-spectral combination showed good agreement with the results of calculations based on the Beer-Lambert law and the mass balance. The band assignments and absorption sites estimated by the analysis also showed good agreement with the results using two-dimensional (2D) hetero-correlation spectroscopy.

  7. Atlas of high resolution infrared spectra of carbon dioxide, February 1983

    Science.gov (United States)

    Benner, D. C.; Rinslad, C. P.; Richardson, D. J.; Soo, T. H.; Smith, M. A. H.

    1983-01-01

    A long path, low pressure laboratory spectrum of carbon dioxide is presented for the spectral region 1830 to 2010/cm. The data were recorded at 0.01/cm resolution and room temperature with the Fourier transform spectrometer in the McMath solar telescope complex at Kitt Peak National Observatory. A list of positions and assignments is given for the 1038 lines observed in this region. A total of 30 bands and subbands of 12C16O2, 13C16O2, 12C16O18O, 12C16O17O, and 13C16O18O were observed.

  8. High resolution infrared spectra of Bulge Globular Clusters: Liller 1, NGC 6553, and Ter 5

    Science.gov (United States)

    Origlia, L.; Rich, R. M.; Castro, S. M.

    2001-12-01

    Using the NIRSPEC spectrograph at Keck II, we have obtained echelle spectra covering the range 1.5-1.8μ m for 2 of the brightest giants in Liller 1 and NGC 6553, old metal rich globular clusters in the Galactic bulge. We also report a preliminary analysis for two giants in the obscured bulge globular cluster Ter 5. We use spectrum synthesis for the abundance analysis, and find [Fe/H]=-0.3+/-0.2 and [O/H]=+0.3+/- 0.1 (from the OH lines) for the giants in Liller 1 and NGC 6553. We measure strong lines for the alpha elements Mg, Ca, and Si, but the lower sensitivity of these lines to abundance permits us to only state a general [α /Fe]=+0.3+/-0.2 dex. The composition of the clusters is similar to that of field stars in the bulge and is consistent with a scenario in which the clusters formed early, with rapid enrichment. Our iron abundance for NGC 6553 is poorly consistent with either the low or the high values recently reported in the literature, unless unusally large, or no α -element enhancements are adopted, respectively. We will also present an abundance analsyis for 2 giants in the highly reddened bulge cluster Ter 5, which appears to be near the Solar metallicity. R. Michael Rich acknowledges finacial support from grant AST-0098739, from the National Science Foundation. 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. The authors gratefully acknowledge those of Hawaiian ancestry on whose sacred mountain we are privileged to be guests. Without their generous hospitality, none of the observations presented would have been possible.

  9. 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.

  10. Quantitative analysis of the hydration of lithium salts in water using multivariate curve resolution of near-infrared spectra

    International Nuclear Information System (INIS)

    Barba, M. Isabel; Larrechi, M. Soledad; Coronas, Alberto

    2016-01-01

    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_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_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.

  11. 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.

    2018-01-01

    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.

  12. Upper limits for stratospheric H2O2 and HOCl from high resolution balloon-borne infrared solar absorption spectra

    Science.gov (United States)

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

    1985-01-01

    Solar absorption spectra from two stratospheric balloon flights have been analyzed for the presence of H2O2 and HOCl absorption in the 1230.0 to 1255.0 per cm region. The data were recorded at 0.02 per cm resolution during sunset with the University of Denver interferometer system on October 27, 1978 and March 23, 1981. Selected spectral regions were analyzed with the technique of nonlinear least squares spectral curve fitting. Upper limits of 0.33 ppbv for H2O2 and 0.36 ppbv for HOCl near 28 km are derived from the 1978 flight data while upper limits of 0.44 ppbv for H2O2 and 0.43 ppbv for HOCl at 29.5 km are obtained from the 1981 flight data.

  13. New Measurements of s-Process Enrichments in Planetary Nebulae from High-Resolution Near-Infrared Spectra

    Science.gov (United States)

    Dinerstein, Harriet L.; Karakas, Amanda; Sterling, Nicholas C.; Kaplan, Kyle

    2017-06-01

    We present preliminary results from a high-spectral resolution survey of near-infrared emission lines of neutron-capture elements in planetary nebulae using the Immersion Grating Infrared Spectrometer, IGRINS (Park et al. 2014, SPIE. 9147, 1), which spans the H- and K-bands at spectral resolving power R ≈ 45,000. Both the [Kr III] and [Se IV] lines identified by Dinerstein (2001, ApJL, 550, L223) are seen in nearly all of an initial sample of ≈ 15 nebulae, with improved accuracy over earlier studies based on lower-resolution data (Sterling & Dinerstein 2008, ApJS, 174, 158; Sterling, Porter, & Dinerstein 2015, ApJS, 218, 25). Several new detections of the [Rb IV], [Cd IV], and [Ge VI] lines identified by Sterling et al. (2016, ApJL, 819, 9), as well as a [Br V] line, were made. About half the objects in this sample descend from stars with [Fe/H] = -0.7 ± 0.2 dex, while the remainder have -0.3 ≤ [Fe/H] ≤ 0. We compare the measured enhancements of Se, Kr, Rb, and Cd with predictions of their production by slow-neutron captures (the s-process) during the AGB from theoretical evolutionary models for the corresponding metallicities and various initial masses. New nucleosynthesis calculations were carried out for [Fe/H] = -0.7 for initial masses between 1.1 and 3 M⊙ using the Monash stellar evolution and post-processing codes described in Karakas & Lugaro (2016, ApJ, 825, 26), which provides the nucleosynthesis predictions for the metal-rich end of our sample. The Monash models predict enrichments larger by factors of two or more than those from FRUITY (Cristallo et al. 2015, ApJS, 219, 40) and NuGRID (Pignatari et al. 2016, ApJS, 225, 24) models for the same masses and metallicities. We find that the Monash models are in substantially better agreement than the others with the abundances derived from the IGRINS observations.This work is based on data taken at the McDonald Observatory of the University of Texas at Austin. IGRINS was developed with support from

  14. High resolution infrared and Raman spectra of 13C12CD2: The CD stretching fundamentals and associated combination and hot bands

    International Nuclear Information System (INIS)

    Di Lonardo, G.; Fusina, L.; Canè, E.; Tamassia, F.; Martínez, R. Z.; Bermejo, D.

    2015-01-01

    Infrared and Raman spectra of mono 13 C fully deuterated acetylene, 13 C 12 CD 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 −1 in the region 1800–7800 cm −1 . Sixty new bands involving the ν 1 and ν 3 C—D stretching modes also associated with the ν 4 and ν 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 1 fundamental was recorded using inverse Raman spectroscopy, with an instrumental resolution of about 0.003 cm −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 4 + υ 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 4 = 2 and υ 5 = 2 levels associated with the stretching states, was adopted for the analysis. The standard deviation for each global fit is ≤0.0004 cm −1 , of the same order of magnitude of the measurement precision. Slightly improved parameters for the bending and the ν 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 between independent vibrations

  15. 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.

  16. 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 many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

  17. Structure of high-resolution NMR spectra

    CERN Document Server

    Corio, PL

    2012-01-01

    Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.

  18. Infrared Model Spectra for Evolving Red Supergiants

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    1993-06-01

    Full Text Available The space and ground based infrared spectra of red supergiants are modeled and arranged in order of their evolutionary status with their theoretical model parameters. The chemical compositions of the dust shells around red supergiants are affected by the nuclear reaction and dredge-up processes of the cental stars. The processes are sensitively dependent on the initial mass, the initial chemical composition, and the evolutionary status. Miras, infrared carbon stars, and OH/IR stars have close link in their evolution in manu aspects, i,e., the chemical composition, the optical depths and the mass loss rates. The evolutionary tracks for the three classes of red supergiants on infrared two-color diagrams have been made from model calculations and IRAS observational data.

  19. Quantitative analysis of the effect of zidovudine, efavirenz, and ritonavir on insulin aggregation by multivariate curve resolution alternating least squares of infrared spectra

    International Nuclear Information System (INIS)

    Martí-Aluja, Idoia; Ruisánchez, Itziar; Larrechi, M. Soledad

    2013-01-01

    Highlights: ► The structure of insulin can be changed via interaction with antiretroviral drugs. ► The chemical interaction promotes the formation of aggregates. ► This drug effect was evaluated by MCR-ALS coupled to IR spectroscopy. ► Formation of aggregates was favourable if drugs were able to form hydrogen bonds. ► Higher drug concentrations favoured formation of amorphous aggregates. - Abstract: Quantification of the effect of antiretroviral drugs on the insulin aggregation process is an important area of research due to the serious metabolic diseases observed in AIDS patients after prolonged treatment with these drugs. In this work, multivariate curve resolution alternating least squares (MCR-ALS) was applied to infrared monitoring of the insulin aggregation process in the presence of three antiretroviral drugs to quantify their effect. To evidence concentration dependence in this process, mixtures at two different insulin:drug molar ratios were used. The interaction between insulin and each drug was analysed by 1 H NMR spectroscopy. In all cases, the aggregation process was monitored during 45 min by infrared spectroscopy. The aggregates were further characterised by scanning electron microscopy (SEM). MCR-ALS provided the spectral and concentration profiles of the different insulin–drug conformations that are involved in the process. Their feasible band boundaries were calculated using the MCR-BANDS methodology. The kinetic profiles describe the aggregation pathway and the spectral profiles characterise the conformations involved. The retrieved results show that each of the three drugs modifies insulin conformation in a different way, promoting the formation of aggregates. Ritonavir shows the strongest promotion of aggregation, followed by efavirenz and zidovudine. In the studied concentration range, concentration dependence was only observed for zidovudine, with shorter aggregation time obtained as the amount of zidovudine increased. This factor

  20. Improving interpretation of infrared spectra for OM characterization by subtraction of spectra from incinerated samples

    Science.gov (United States)

    Ellerbrock, Ruth H.; Gerke, Horst H.; Leue, Martin

    2017-04-01

    Non-destructive methods such as diffuse reflectance infrared Fourier transform spectroscopy (DRIFT) have been applied to characterize organic matter (OM) at intact structural surfaces among others. However, it is often difficult to distinguish effects of organic components on DRIFT signal intensities from those of mineral components. The objective of this study was to re-evaluate DRIFT spectra from intact earthworm burrow walls and coated cracks to improve the interpretation of C-H and C=O bands. We compared DRIFT and transmission Fourier transform infrared (FTIR) spectra of entire samples that were from the same pedogenetic soil horizon, but different in mineral composition and texture (i.e., glacial till versus loess). Spectra of incinerated samples were subtracted from the original spectra. Transmission FTIR and DRIFT spectra were almost identical for entire soil samples. However, the DRIFT spectra were affected by the bulk mode bands (i.e., wavenumbers 2000 to 1700 cm-1) that affected spectral resolution and reproducibility. The ratios between C-H and C=O band intensities as indicator for OM quality obtained with DRIFT were smaller than those obtained from transmission FTIR. A spectral subtraction procedure was found to reduce effects of mineral absorption bands on DRIFT spectra allowing an improved interpretation. DRIFT spectroscopy as a non-destructive method for analyzing OM composition at intact surfaces in structured soils could be calibrated with information obtained with the more detailed transmission FTIR and complementary methods.

  1. Infrared emission high spectral resolution atlas of the stratospheric limb

    Science.gov (United States)

    Maguire, William C.; Kunde, Virgil G.; Herath, Lawrence W.

    1989-01-01

    An atlas of high resolution infrared emission spectra identifies a number of gaseous atmospheric features significant to stratospheric chemistry in the 770-900/cm and 1100-1360/cm regions at six zenith angles from 86.7 to 95.1 deg. A balloon-borne Michelson interferometer was flown to obtain about 0.03/cm resolution spectra. Two 10/cm extracts are presented here.

  2. Far-infrared spectra of acetanilide revisited

    Science.gov (United States)

    Spire, A.; Barthes, M.; Kellouai, H.; De Nunzio, G.

    2000-03-01

    A new investigation of the temperature dependence of the far-infrared spectra of acetanilide and some isotopomers is presented. Four absorption bands are considered at 31, 42, 64, and 80 cm-1, and no significant change of their integrated intensity is observed when reducing the temperature. The temperature induced frequency shift values and other properties of these bands are consistent with an assignment as anharmonic lattice phonons. These results rule out the assignment of the 64, 80, and 106 cm-1 bands as normal modes of the polaronic excitation, as previously suggested.

  3. High resolution spectroscopy in the microwave and far infrared

    Science.gov (United States)

    Pickett, Herbert M.

    1990-01-01

    High resolution rotational spectroscopy has long been central to remote sensing techniques in atmospheric sciences and astronomy. As such, laboratory measurements must supply the required data to make direct interpretation of data for instruments which sense atmospheres using rotational spectra. Spectral measurements in the microwave and far infrared regions are also very powerful tools when combined with infrared measurements for characterizing the rotational structure of vibrational spectra. In the past decade new techniques were developed which have pushed high resolution spectroscopy into the wavelength region between 25 micrometers and 2 mm. Techniques to be described include: (1) harmonic generation of microwave sources, (2) infrared laser difference frequency generation, (3) laser sideband generation, and (4) ultrahigh resolution interferometers.

  4. Compositional stratigraphy of crustal material from near-infrared spectra

    International Nuclear Information System (INIS)

    Pieters, C.M.

    1987-01-01

    An Earth-based telescopic program to acquire near-infrared spectra of freshly exposed lunar material now contains data for 17 large impact craters with central peaks. Noritic, gabbroic, anorthositic and troctolitic rock types can be distinguished for areas within these large craters from characteristic absorptions in individual spectra of their walls and central peaks. Norites dominate the upper lunar crust while the deeper crustal zones also contain significant amounts of gabbros and anorthosites. Data for material associated with large craters indicate that not only is the lunar crust highly heterogeneous across the nearside, but that the compositional stratigraphy of the lunar crust is nonuniform. Crustal complexity should be expected for other planetary bodies, which should be studied using high spatial and spectral resolution data in and around large impact craters

  5. Compositional stratigraphy of crustal material from near-infrared spectra

    Science.gov (United States)

    Pieters, Carle M.

    1987-01-01

    An Earth-based telescopic program to acquire near-infrared spectra of freshly exposed lunar material now contains data for 17 large impact craters with central peaks. Noritic, gabbroic, anorthositic and troctolitic rock types can be distinguished for areas within these large craters from characteristic absorptions in individual spectra of their walls and central peaks. Norites dominate the upper lunar crust while the deeper crustal zones also contain significant amounts of gabbros and anorthosites. Data for material associated with large craters indicate that not only is the lunar crust highly heterogeneous across the nearside, but that the compositional stratigraphy of the lunar crust is nonuniform. Crustal complexity should be expected for other planetary bodies, which should be studied using high spatial and spectral resolution data in and around large impact craters.

  6. Synthesis and infrared spectra of alkaline earth metal carbonates ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. 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.

  7. Synthesis and infrared spectra of alkaline earth metal carbonates

    Indian Academy of Sciences (India)

    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 ...

  8. EFFECTS OF FORSTERITE GRAIN SHAPE ON INFRARED SPECTRA

    International Nuclear Information System (INIS)

    Koike, C.; Imai, Y.; Chihara, H.; Murata, K.; Tsuchiyama, A.; Suto, H.; Tachibana, S.; Ohara, S.

    2010-01-01

    The Infrared Space Observatory (ISO) detected several sharp infrared features around young stars, comets, and evolved stars. These sharp features were identified as Mg-rich crystalline silicates of forsterite and enstatite by comparison with spectra from laboratory data. However, certain infrared emission bands in the observed spectra cannot be identified because they appear at slightly shorter wavelengths than the peaks in forsterite laboratory spectra, where the shapes of forsterite particles are irregular. To solve this problem, we measured infrared spectra of forsterite grains of various shapes (irregular, plate-like with no sharp edges, elliptical, cauliflower, and spherical) in the infrared spectral region between 5 and 100 μm. The spectra depend on particle shape. The spectra of the 11, 19, 23, and 33 μm bands, in particular, are extremely sensitive to particle shape, whereas some peaks such as the 11.9, 49, and 69 μm bands remained almost unchanged despite different particle shapes. This becomes most evident from the spectra of near-spherical particles produced by annealing an originally amorphous silicate sample at temperature from 600 to 1150 deg. C. The spectra of these samples differ strongly from those of other ones, showing peaks at much shorter wavelengths. At a higher annealing temperature of 1200 deg. C, the particle shapes changed drastically from spherical to irregular and the spectra became similar to those of forsterite particles with irregular shapes. Based on ISO data and other observational data, the spectra of outflow sources and disk sources may correspond to differences in forsterite shape, and further some unidentified peaks, such as those at 32.8 or 32.5 μm, may be due to spherical or spherical-like forsterite.

  9. Photographic infrared spectra of symbiotic stars

    International Nuclear Information System (INIS)

    Andrillat, Y.; Houziaux, L.

    1982-01-01

    The authors have observed six symbiotic stars during the period 1962-1977 with a grating spectrograph attached to the newtonian focus of the 120-cm telescope at Observatoire de Haute Provence. The reciprocal dispersion is 230 A.mm -1 and the region 5800 to 8800 A has been covered using hypersensitized IN plates. The minimum equivalent width for an emission line to be seen is about 0.5 A. The spectra are displayed and the main spectral characteristics are reviewed briefly. (Auth.)

  10. A high-resolution atlas of the infrared spectrum of the Sun and the Earth atmosphere from space: A compilation of ATMOS spectra of the region from 650 to 4800 cm (2.3 to 16 micron). Volume 1: The Sun

    Science.gov (United States)

    Farmer, Crofton B.; Norton, Robert H.

    1989-01-01

    During the period April 29 through May 2, 1985, the Atmospheric Trace Molecular Spectroscopy experiment was operated as part of the Spacelab-3 payload of the shuttle Challenger. The instrument, a modified Michelson Interferometer covering the frequency range from 600 to 5000/cm, at a spectral resolution of 0.01/cm, recorded infrared spectra of the Sun and of the Earth's atmosphere at times close to entry into and exit from occultation by the Earth's limb as seen from the shuttle orbit of 360 km. Spectra were obtained that are free from absorptions due to constituents of the atmosphere (i.e., solar pure spectra), as well as spectra of the atmosphere itself, covering line-of-sight tangent altitudes that span the range from the lower thermosphere to the bottom of the troposphere. This atlas, believed to be the first record of observations of the continuous high resolution infrared spectrum of the Sun and the Earth's atmosphere from space, provides a compilation of these spectra arranged in a hardcopy format suitable for quick-look reference purposes; the data are also available in digital form.

  11. Infrared spectra of jennite and tobermorite from first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

    2014-06-01

    The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

  12. High spectral resolution infrared observations of V1057 Cygni

    International Nuclear Information System (INIS)

    Hartmann, L.; Kenyon, S.J.

    1987-01-01

    High-resolution near-infrared spectra of V1057 Cygni obtained in 1986 with the KPNO 4-m Fourier transform spectrometer provide support for a previously proposed accretion disk model. The model predicts that the observed rotational broadening of spectral lines should be smaller in the infrared than in the optical. The present observations show that V1057 Cyg rotates more slowly at 2.3 microns than at 6000 A by an amount quantitatively consistent with the simple disk models. The absence of any radial velocity variations in either the infrared or optical spectral regions supports the suggestion that the accreted material arises from a remnant disk of protostellar material. 19 references

  13. 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.

  14. 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.

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

    KAUST Repository

    Es-sebbar, Et-touhami; Jolly, A.; Benilan, Y.; Farooq, Aamir

    2014-01-01

    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.

  16. [Investigation of typical melamine urinary stones using infrared spectra].

    Science.gov (United States)

    Si, Min-Zhen; Li, Qing-Yun; Liu, Ren-Ming; Kang, Yi-Pu; Wang, Kun-Hua; Zhang, Zhi-Guo

    2010-02-01

    A typical melamine kidney stone confirmed by some medicine expert was collected from the first people's hospital of Yunnan. The kidney stone was adequately determined by PE corporation spectra 100(with resolution of 1 cm(-1)). The stone samples for FTIR analysis were prepared using the KBr pellet technique, where 2 mg of the pretreated stone powder was mixed with 200 mg of analytical grade KBr using an agate pestle and mortar. The digital spectrum was then scanned in the mid-infrared region from 4 000 to 400 cm(-1) at room temperature. The appearing bands between 4 000 and 2 000 cm(-1) were 3 487, 3 325, 3 162 and 2 788 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 694, 1 555, 1 383, 1 340, 1 189 and 1 122 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 782, 748, 709, 624, 585, 565 and 476 cm(-1). It was found that the main constituent of calculi showed few comparability with cat kidney stone, which was from cats that died after consuming the contaminated food, and confirmed that these deposits were primarily composed of melamine and cyanuric acid compared to the IR spectra of calculi in literature. It was also found that the main constituent of calculi showed few comparability with popular kidney stone by comparison with the IR spectra of calculi in literature. The spectrum of calculi was 50% respectively similar with melamine and uric acid as compared with the IR spectrum. It was found that the main constituent of calculi was melamine itself and uric acid as compared with the IR spectra of calculi and melamine: (1 : 1), because the spectrum of calculi was 83. 3% similar to melamine and uric acid (1 : 1). The appearing bands of melamine and uric acid (1 : 1) between 4 000 and 2 000 cm(-1) were 3 469, 3 419, 3 333, 3 132, 3 026, 2 827 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 696, 1 656, 1 555, 1 489, 1 439, 1 350, 1 311, 1 198, 1 124 and 1 028 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 878, 814, 784, 745, 708, 619, 577 and

  17. Connecting infrared spectra with plant traits to identify species

    Science.gov (United States)

    Buitrago, Maria F.; Skidmore, Andrew K.; Groen, Thomas A.; Hecker, Christoph A.

    2018-05-01

    Plant traits are used to define species, but also to evaluate the health status of forests, plantations and crops. Conventional methods of measuring plant traits (e.g. wet chemistry), although accurate, are inefficient and costly when applied over large areas or with intensive sampling. Spectroscopic methods, as used in the food industry and mineralogy, are nowadays applied to identify plant traits, however, most studies analysed visible to near infrared, while infrared spectra of longer wavelengths have been little used for identifying the spectral differences between plant species. This study measured the infrared spectra (1.4-16.0 μm) on individual, fresh leaves of 19 species (from herbaceous to woody species), as well as 14 leaf traits for each leaf. The results describe at which wavelengths in the infrared the leaves' spectra can differentiate most effectively between these plant species. A Quadratic Discrimination Analysis (QDA) shows that using five bands in the SWIR or the LWIR is enough to accurately differentiate these species (Kappa: 0.93, 0.94 respectively), while the MWIR has a lower classification accuracy (Kappa: 0.84). This study also shows that in the infrared spectra of fresh leaves, the identified species-specific features are correlated with leaf traits as well as changes in their values. Spectral features in the SWIR (1.66, 1.89 and 2.00 μm) are common to all species and match the main features of pure cellulose and lignin spectra. The depth of these features varies with changes of cellulose and leaf water content and can be used to differentiate species in this region. In the MWIR and LWIR, the absorption spectra of leaves are formed by key species-specific traits including lignin, cellulose, water, nitrogen and leaf thickness. The connection found in this study between leaf traits, features and spectral signatures are novel tools to assist when identifying plant species by spectroscopy and remote sensing.

  18. IRAS low-resolution spectra of galaxies

    International Nuclear Information System (INIS)

    Cohen, M.; Volk, K.

    1989-01-01

    The spectra of external galaxies are selected and extracted from the IRAS LRS database. Twenty-one objects present viable spectra. One is a peculiar star-forming E-S0 galaxy. The remainder are all starburst or H II region galaxies. Their average spectrum demonstrates the importance of the PAH emission bands in the 8-23-micron region and reinforces the conclusion reached from ground-based spectra, that there is a strong correlation between the PAH bands and the starburst or H II region character of a galaxy. 32 refs

  19. Near infrared spectra of Wolf-Rayet stars

    International Nuclear Information System (INIS)

    Bappu, M.K.V.; Ganesh, K.S.; Scaria, K.K.

    1977-01-01

    The near-infrared spectra of three Wolf-Rayet stars of the carbon sequence and five of the nitrogen sequence have been studied. Wavelength identifications and intensity scans are presented to show the emission line characteristics of these objects in the 6800 A to 8200 A domain of the spectrum. (author)

  20. Infrared spectra of interstellar deuteronated PAHs

    Science.gov (United States)

    Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter

    2015-08-01

    Polycyclic Aromatic Hydrocarbon (PAH) molecules have emerged as a potential constituent of the ISM that emit strong features at 3.3, 6.2, 7.7, 8.6, 11.2 and 12.7 μm with weaker and blended features in the 3-20μm region. These features are proposed to arise from the vibrational relaxation of PAH molecules on absorption of background UV photons (Tielens 2008). These IR features have been observed towards almost all types of astronomical objects; say H II regions, photodissociation regions, reflection nebulae, planetary nebulae, young star forming regions, external galaxies, etc. A recent observation has proposed that interstellar PAHs are major reservoir for interstellar deuterium (D) (Peeters et al. 2004). According to the `deuterium depletion model' as suggested by Draine (2006), some of the Ds formed in the big bang are depleted in PAHs, which can account for the present value of D/H in the ISM. Hence, study of deuterated PAHs (PADs) is essential in order to measure D/H in the ISM.In this work, we consider another probable category of the large PAH family, i.e. Deuteronated PAHs (DPAH+). Onaka et al. have proposed a D/H ratio which is an order of magnitude smaller than the proposed value of D/H by Draine suggesting that if Ds are depleted in PAHs, they might be accommodated in large PAHs (Onaka et al. 2014). This work reports a `Density Functional Theory' calculation of large deuteronated PAHs (coronene, ovalene, circumcoronene and circumcircumcoronene) to determine the expected region of emission features and to find a D/H ratio that is comparable to the observational results. We present a detailed analysis of the IR spectra of these molecules and discuss the possible astrophysical implications.ReferencesDraine B. T. 2006, in ASP Conf. Ser. 348, Proc. Astrophysics in the Far Ultraviolet: Five Years of Discovery with FUSE, ed. G. Sonneborn, H. Moos, B-G Andersson (San Francisco, CA:ASP) 58Onaka T., Mori T. I., Sakon I., Ohsawa R., Kaneda H., Okada Y., Tanaka M

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

    International Nuclear Information System (INIS)

    Stewart, Paul N.; Tuthill, Peter G.; 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 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

  2. 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.

  3. Multivariate calibration applied to the quantitative analysis of infrared spectra

    Energy Technology Data Exchange (ETDEWEB)

    Haaland, D.M.

    1991-01-01

    Multivariate calibration methods are very useful for improving the precision, accuracy, and reliability of quantitative spectral analyses. Spectroscopists can more effectively use these sophisticated statistical tools if they have a qualitative understanding of the techniques involved. A qualitative picture of the factor analysis multivariate calibration methods of partial least squares (PLS) and principal component regression (PCR) is presented using infrared calibrations based upon spectra of phosphosilicate glass thin films on silicon wafers. Comparisons of the relative prediction abilities of four different multivariate calibration methods are given based on Monte Carlo simulations of spectral calibration and prediction data. The success of multivariate spectral calibrations is demonstrated for several quantitative infrared studies. The infrared absorption and emission spectra of thin-film dielectrics used in the manufacture of microelectronic devices demonstrate rapid, nondestructive at-line and in-situ analyses using PLS calibrations. Finally, the application of multivariate spectral calibrations to reagentless analysis of blood is presented. We have found that the determination of glucose in whole blood taken from diabetics can be precisely monitored from the PLS calibration of either mind- or near-infrared spectra of the blood. Progress toward the non-invasive determination of glucose levels in diabetics is an ultimate goal of this research. 13 refs., 4 figs.

  4. Machine learning molecular dynamics for the simulation of infrared spectra.

    Science.gov (United States)

    Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

    2017-10-01

    Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

  5. LOCAL LUMINOUS INFRARED GALAXIES. II. ACTIVE GALACTIC NUCLEUS ACTIVITY FROM SPITZER/INFRARED SPECTROGRAPH SPECTRA

    Energy Technology Data Exchange (ETDEWEB)

    Alonso-Herrero, Almudena; Pereira-Santaella, Miguel [Centro de Astrobiologia, INTA-CSIC, E-28850 Torrejon de Ardoz, Madrid (Spain); Rieke, George H. [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Rigopoulou, Dimitra [Astrophysics Department, University of Oxford, Oxford OX1 3RH (United Kingdom)

    2012-01-01

    We quantify the active galactic nucleus (AGN) contribution to the mid-infrared (mid-IR) and the total infrared (IR, 8-1000 {mu}m) emission in a complete volume-limited sample of 53 local luminous infrared galaxies (LIRGs, L{sub IR} = 10{sup 11}-10{sup 12} L{sub Sun }). We decompose the Spitzer Infrared Spectrograph low-resolution 5-38 {mu}m spectra of the LIRGs into AGN and starburst components using clumpy torus models and star-forming galaxy templates, respectively. We find that 50% (25/50) of local LIRGs have an AGN component detected with this method. There is good agreement between these AGN detections through mid-IR spectral decomposition and other AGN indicators, such as the optical spectral class, mid-IR spectral features, and X-ray properties. Taking all the AGN indicators together, the AGN detection rate in the individual nuclei of LIRGs is {approx}62%. The derived AGN bolometric luminosities are in the range L{sub bol}(AGN) = (0.4-50) Multiplication-Sign 10{sup 43} erg s{sup -1}. The AGN bolometric contribution to the IR luminosities of the galaxies is generally small, with 70% of LIRGs having L{sub bol}[AGN]/L{sub IR} {<=} 0.05. Only {approx_equal} 8% of local LIRGs have a significant AGN bolometric contribution L{sub bol}[AGN]/L{sub IR} > 0.25. From the comparison of our results with literature results of ultraluminous infrared galaxies (L{sub IR} = 10{sup 12}-10{sup 13} L{sub Sun }), we confirm that in the local universe the AGN bolometric contribution to the IR luminosity increases with the IR luminosity of the galaxy/system. If we add up the AGN bolometric luminosities we find that AGNs only account for 5%{sub -3%}{sup +8%} of the total IR luminosity produced by local LIRGs (with and without AGN detections). This proves that the bulk of the IR luminosity of local LIRGs is due to star formation activity. Taking the newly determined IR luminosity density of LIRGs in the local universe, we then estimate an AGN IR luminosity density of {Omega}{sup AGN

  6. Mid-Infrared Silicate Dust Features in Seyfert 1 Spectra

    Science.gov (United States)

    Thompson, Grant D.; Levenson, N. A.; Sirocky, M. M.; Uddin, S.

    2007-12-01

    Silicate dust emission dominates the mid-infrared spectra of galaxies, and the dust produces two spectral features, at 10 and 18 μm. These features' strengths (in emission or absorption) and peak wavelengths reveal the geometry of the dust distribution, and they are sensitive to the dust composition. We examine mid-infrared spectra of 32 Seyfert 1 active galactic nuclei (AGN), observed with the Infrared Spectrograph aboard the Spitzer Space Telescope. In the spectra, we typically find the shorter-wavelength feature in emission, at an average peak wavelength of 10.0 μm, although it is known historically as the "9.7 μm" feature. In addition, peak wavelength increases with feature strength. The 10 and 18 μm feature strengths together are sensitive to the dust geometry surrounding the central heating engine. Numerical calculations of radiative transfer distinguish between clumpy and smooth distributions, and we find that the surroundings of these AGN (the obscuring "tori" of unified AGN schemes) are clumpy. Polycyclic aromatic hydrocarbon (PAH) features are associated with star formation, and we find strong PAH emission (luminosity ≥ 1042 erg/s) in only four sources, three of which show independent evidence for starbursts. We will explore the effects of luminosity on dust geometry and chemistry in a comparison sample of quasars. We acknowledge work supported by the NSF under grant number 0237291.

  7. HIGH RESOLUTION OPTICAL AND NIR SPECTRA OF HBC 722

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jeong-Eun; Park, Sunkyung [School of Space Research, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 446-701 (Korea, Republic of); Green, Joel D.; Cochran, William D. [Department of Astronomy, University of Texas at Austin, TX (United States); Kang, Wonseok; Lee, Sang-Gak [National Youth Space Center, 200 Deokheungyangjjok-gil, Dongil-myeon, Goheung-gun, Jeollanam-do 548-951 (Korea, Republic of); Sung, Hyun-Il, E-mail: jeongeun.lee@khu.ac.kr, E-mail: sunkyung@khu.ac.kr, E-mail: joel@astro.as.utexas.edu, E-mail: wdc@astro.as.utexas.edu, E-mail: wskang@kywa.or.kr, E-mail: sanggak@kywa.or.kr, E-mail: hisung@kasi.re.kr [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of)

    2015-07-01

    We present the results of high resolution (R ≥ 30,000) optical and near-IR spectroscopic monitoring observations of HBC 722, a recent FU Orionis object that underwent an accretion burst in 2010. We observed HBC 722 in the optical/near-IR with the Bohyunsan Optical Echelle Spectrograph, Hobby–Eberly Telescope-HRS, and Immersion Grating Infrared Spectrograph, at various points in the outburst. We found atomic lines with strongly blueshifted absorption features or P Cygni profiles, both evidence of a wind driven by the accretion. Some lines show a broad double-peaked absorption feature, evidence of disk rotation. However, the wind-driven and disk-driven spectroscopic features are anti-correlated in time; the disk features became strong as the wind features disappeared. This anti-correlation might indicate that the rebuilding of the inner disk was interrupted by the wind pressure during the first 2 years. The half-width at half-depth of the double-peaked profiles decreases with wavelength, indicative of the Keplerian rotation; the optical spectra with the disk feature are fitted by a G5 template stellar spectrum convolved with a rotation velocity of 70 km s{sup −1} while the near-IR disk features are fitted by a K5 template stellar spectrum convolved with a rotation velocity of 50 km s{sup −1}. Therefore, the optical and near-IR spectra seem to trace the disk at 39 and 76 R{sub ⊙}, respectively. We fit a power-law temperature distribution in the disk, finding an index of 0.8, comparable to optically thick accretion disk models.

  8. 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

  9. A high-resolution atlas of the infrared spectrum of the sun and the earth atmosphere from space. A compilation of ATMOS spectra of the region from 650 to 4800 cm-1 (2.3 to 16 microns). Volume 2: Stratosphere and mesosphere, 650 to 3350 cm-1

    Science.gov (United States)

    Farmer, Crofton B.; Norton, Robert H.

    1989-01-01

    During the period April 29 to May 2, 1985, the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment was operated for the first time, as part of the Spacelab-3 payload of the shuttle Challenger. The principal purpose of this experiment was to study the distributions of the atmosphere's minor and trace molecular constituents. The instrument, a modified Michelson interferometer covering the frequency range from 600 to 5000/cm-1 at a spectral resolution of 0.01/cm-1, recorded infrared absorption spectra of the sun and of the earth's atmosphere at times close to entry into and exit from occultation by the earth's limb. Spectra were obtained that are free from absorptions due to constituents of the atmosphere (i.e., they are pure solar spectra), as well as spectra of the atmosphere itself, covering line-of-sight tangent altitudes that span the range from the lower thermosphere to the bottom of the troposphere. This atlas presents a compilation of these spectra arranged in a hardcopy format suitable for quick-look reference purposes. Volume 2 covers the stratosphere and mesosphere (i.e., tangent altitudes from 20 to 80 km) for frequencies from 650 to 3350/cm-1.

  10. Infrared and near infrared emission spectra of TeH and TeD

    Science.gov (United States)

    Yu, Shanshan; Shayesteh, Alireza; Fu, Dejian; Bernath, Peter F.

    2005-04-01

    The vibration-rotation emission spectra for the X2Π ground state and the near infrared emission spectra of the X2Π 1/2- X2Π 3/2 system of the TeH and TeD free radicals have been measured at high resolution using a Fourier transform spectrometer. TeH and TeD were generated in a tube furnace with a DC discharge of a flowing mixture of argon, hydrogen (or deuterium), and tellurium vapor. In the infrared region, for the X2Π 3/2 spin component we observed the 1-0, 2-1, and 3-2 vibrational bands for most of the eight isotopologues of TeH and the 1-0 and 2-1 bands for three isotopologues of TeD. For the X2Π 1/2- X2Π 3/2 transition, we observed the 0-0 and 1-1 bands for TeH and the 0-0, 1-1, and 2-2 bands for TeD. Except for a few lines, the tellurium isotopic shift was not resolved for the X2Π 1/2- X2Π 3/2 transitions of TeH and TeD. Local perturbations with Δ v = 2 between the two spin components of the X2Π state of TeH were found: X2Π 1/2, v = 0 with X2Π 3/2, v = 2; X2Π 1/2, v = 1 with X2Π 3/2, v = 3. The new data were combined with the previous data from the literature and two kinds of fits (Hund's case (a) and Hund's case (c)) were carried out for each of the 10 observed isotopologues: 130TeD, 128TeD, 126TeD, 130TeH, 128TeH, 126TeH, 125TeH, 124TeH, 123TeH, and 122TeH.

  11. High resolution infrared spectroscopy of symbiotic stars

    International Nuclear Information System (INIS)

    Bensammar, S.

    1989-01-01

    We report here very early results of high resolution (5x10 3 - 4x10 4 ) infrared spectroscopy (1 - 2.5 μm) of different symbiotic stars (T CrB, RW Hya, CI Cyg, PU Vul) observed with the Fourier Transform Spectrometer of the 3.60m Canada France Hawaii Telescope. These stars are usually considered as interacting binaries and only little details are known about the nature of their cool component. CO absorption lines are detected for the four stars. Very different profiles of hydrogen Brackett γ and helium 10830 A lines are shown for CI Cyg observed at different phases, while Pu Vul shows very intense emission lines

  12. Vibronic spectra of Gd3+ in metaphosphate glasses: Comparison with Raman and infrared spectra

    International Nuclear Information System (INIS)

    Hall, D.W.; Brawer, S.A.; Weber, M.J.

    1982-01-01

    Vibronic sidebands associated with the 6 P/sub 7/2/→ 8 S/sub 7/2/ transition of Gd 3+ -doped metaphosphate glasses are observed using line-narrowed fluorescence techniques. Glasses having metal cations of different mass and charge (La,Al,Mg,Ba) are examined. Vibronic spectra, which probe vibrations about the rare-earth element site, are compared with polarized Raman scattering data and the infrared dielectric constant obtained from near-normal reflectance measurements. Results indicate that in metaphosphate glasses vibronic selection rules are similar to HV (vertical height) Raman selection rules. The wavelengths and relative intensities of peaks in the high-frequency portion of the vibronic spectra change with respect to corresponding peaks in the Raman spectra when the mass and/or charge of Gd 3+ differs significantly from that of the metal cation

  13. Infrared spectra in monitoring biochemical parameters of human blood

    International Nuclear Information System (INIS)

    Prabhakar, S; Singh, R A; Jain, N

    2012-01-01

    Infrared spectroscopy is gaining recognition as a promising method. The infrared spectra of selected regions (2000-400cm -1 ) of blood tissue samples are reported. Present study related to the role of spectral peak fitting in the study of human blood and quantitative interpretations of infrared spectra based on chemometrics. The spectral variations are interpreted in terms of the biochemical and pathological processes involved. The mean RNA/DNA ratio of fitted intensities and analytical area as calculated from the transmittance peaks at 1121cm -1 /1020cm -1 is found to be 0.911A.U and 2.00A.U. respectively. The ratio of 1659cm -1 /1544cm -1 (amide-I/amide-II) bands is found to shed light on the change in the DNA content. The ratio of amide-I/amide-II is almost unity (≅1.054) for blood spectra. The deviation from unity is an indication of DNA absorption from the RBC cells. The total phosphate content has found to be 25.09A.U. The level for glycogen/phosphate ratio (areas under peaks 1030cm -1 /1082cm -1 ) is found to be 0.286A.U. The ratio of unsaturated and saturated carbonyl compounds (C=O) in blood samples is in form of esters and the analytical areas under the spectral peaks at 1740cm -1 and 1731cm -1 for unsaturated esters and saturated esters respectively found to be 0.618A.U.

  14. Infrared spectra of hexamethylbenzene—tetracyanoethylene complexes at high pressures

    Science.gov (United States)

    Yamada, Haruka; Saheki, Masao

    Infrared spectra of hexamethylbenzene(HMB)—tetracyanoethylene(TCNE), 1:1 and 2:1, complexes were measured under high pressures, 11˜4,000 bar. It was found that the CC stretching (A g) band of TCNE became much stronger at high pressures than at 1 bar and that the intensity increase of this band was especially large for both of the complexes. Based on these facts the strong appearance of the CC band at 1 bar, which is inconsistent with the symmetry consideration derived from X-ray analysis, can be discussed.

  15. α-spectra hyperfine structure resolution by silicon planar detectors

    International Nuclear Information System (INIS)

    Eremin, V.K.; Verbitskaya, E.M.; Strokan, N.B.; Sukhanov, V.L.; Malyarenko, A.M.

    1986-01-01

    The lines with 13 keV step from the main one is α-spectra of nuclei with an odd number of nucleons take place. Silicon planar detectors n-Si with the operation surface of 10 mm 2 are developed for resolution of this hyperfine structure. The mechanism of losses in detectors for short-range-path particles is analyzed. The results of measurements from detectors with 10 keV resolution are presented

  16. cap alpha. -spectra hyperfine structure resolution by silicon planar detectors

    Energy Technology Data Exchange (ETDEWEB)

    Eremin, V K; Verbitskaya, E M; Strokan, N B; Sukhanov, V L; Malyarenko, A M

    1986-10-01

    The lines with 13 keV step from the main one is ..cap alpha..-spectra of nuclei with an odd number of nucleons take place. Silicon planar detectors n-Si with the operation surface of 10 mm/sup 2/ are developed for resolution of this hyperfine structure. The mechanism of losses in detectors for short-range-path particles is analyzed. The results of measurements from detectors with 10 keV resolution are presented.

  17. THE HIGH-RESOLUTION INFRARED SPECTRUM OF HCl{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    Doménech, J. L.; Herrero, V. J.; Tanarro, I. [Molecular Physics Department, Instituto de Estructura de la Materia (IEM-CSIC), Serrano 123, E-28006 Madrid (Spain); Drouin, B. J. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109-8099 (United States); Cernicharo, J., E-mail: jl.domenech@csic.es [Molecular Astrophysics Group, Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Sor Juana Inés de la Cruz 3, Cantoblanco, E-28049 Madrid (Spain)

    2016-12-20

    The chloroniumyl cation, HCl{sup +}, has been recently identified in space from Herschel 's spectra. A joint analysis of extensive vis-UV spectroscopy emission data together with a few high-resolution and high-accuracy millimeter-wave data provided the necessary rest frequencies to support the astronomical identification. Nevertheless, the analysis did not include any infrared (IR) vibration–rotation data. Furthermore, with the end of the Herschel mission, IR observations from the ground may be one of the few available means to further study this ion in space. In this work, we provide a set of accurate rovibrational transition wavenumbers, as well as a new and improved global fit of vis-UV, IR, and millimeter-wave spectroscopy laboratory data, that will aid in future studies of this molecule.

  18. Spectroscopic Characterisation of CARMENES Target Candidates from FEROS, CAFE and HRS High-Resolution Spectra

    Science.gov (United States)

    Passegger, Vera Maria; Reiners, Ansgar; Jeffers, Sandra V.; Wende, Sebastian; Schöfer, Patrick; Amado, Pedro J.; Caballero, Jose A.; Montes, David; Mundt, Reinhard; Ribas, Ignasi; Quirrenbach, Andreas

    2016-07-01

    CARMENES (Calar Alto high-Resolution search for M dwarfs with Exoearths with Near-infrared and optical Échelle Spectrographs) started a new planet survey on M-dwarfs in January this year. The new high-resolution spectrographs are operating in the visible and near-infrared at Calar Alto Observatory. They will perform high-accuracy radial-velocity measurements (goal 1 m s-1) of about 300 M-dwarfs with the aim to detect low-mass planets within habitable zones. We characterised the candidate sample for CARMENES and provide fundamental parameters for these stars in order to constrain planetary properties and understand star-planet systems. Using state-of-the-art model atmospheres (PHOENIX-ACES) and χ2-minimization with a downhill-simplex method we determine effective temperature, surface gravity and metallicity [Fe/H] for high-resolution spectra of around 480 stars of spectral types M0.0-6.5V taken with FEROS, CAFE and HRS. We find good agreement between the models and our observed high-resolution spectra. We show the performance of the algorithm, as well as results, parameter and spectral type distributions for the CARMENES candidate sample, which is used to define the CARMENES target sample. We also present first preliminary results obtained from CARMENES spectra.

  19. Automated data processing of high-resolution mass spectra

    DEFF Research Database (Denmark)

    Hansen, Michael Adsetts Edberg; Smedsgaard, Jørn

    of the massive amounts of data. We present an automated data processing method to quantitatively compare large numbers of spectra from the analysis of complex mixtures, exploiting the full quality of high-resolution mass spectra. By projecting all detected ions - within defined intervals on both the time...... infusion of crude extracts into the source taking advantage of the high sensitivity, high mass resolution and accuracy and the limited fragmentation. Unfortunately, there has not been a comparable development in the data processing techniques to fully exploit gain in high resolution and accuracy...... infusion analyses of crude extract to find the relationship between species from several species terverticillate Penicillium, and also that the ions responsible for the segregation can be identified. Furthermore the process can automate the process of detecting unique species and unique metabolites....

  20. Copernicus spectra and infrared photometry of 42 Orionis

    International Nuclear Information System (INIS)

    Johnson, H.M.; Snow, T.P. Jr.; Gehrz, R.D.; Hackwell, J.A.

    1977-01-01

    The Orion sword star 42 Ori is embedded in a nebula north of and separated from the Orion nebula. The B1 V star is probably normal. Other members of the multiple remain poorly defined, and the nebula may exhibit some peculiarities that may depend on them. Copernicus ultraviolet spectra of the star are described here, especially in the form of tables of wavelength identifications. The properties of the interstellar material in the line of sight are also discussed. We present infrared photometry which suggests that 3 less than or equal to R less than or equal to 3.5 for the interstellar matter in the direction of 42 Ori. The IR photometry provides no evidence for companion stellar or circumstellar components

  1. Infrared absorption spectra of selenate compounds of indium (3)

    International Nuclear Information System (INIS)

    Kharitonov, Yu.Ya.; Kadoshnikova, N.V.; Tananaev, I.V.

    1979-01-01

    Obtained and discussed are infrared absorption spectra (400-4000 cm -1 ) of the following indium selenates: In 2 (SeO 4 ) 3 x5H 2 O, In 2 (SeO 4 ) 3 x9H 2 O, NaIn(SeO 4 ) 2 x6H 2 O, NaIn(SeO 4 ) 2 xH 2 O, MIn(SeO 4 ) 2 x4H 2 O (M=NH 4 , K, Rb), CsIn(SeO 4 ) 2 x2H 2 O, Na 3 In(SeO 4 ) 3 x7H 2 O, MIn(SeO 4 ) 2 (M=NH 4 , Na, K, Rb, Cs), M 2 InOH(SeO 4 ) 2 xyH 2 O (M=NH 4 , Na, K, Rb) and K 2 InOD(SeO 4 ) 2 xyD 2 O

  2. Infrared spectra of small molecular ions trapped in solid neon

    Energy Technology Data Exchange (ETDEWEB)

    Jacox, Marilyn E. [Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States)

    2015-01-22

    The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm{sup !1}. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C{sub 2}H{sub 4} and BF{sub 3} will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H{sub 2} is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O{sub 4}{sup +}, NH{sub 4}{sup +}, HOCO{sup +}, and HCO{sub 2}{sup !}.

  3. 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.

  4. High resolution atomic spectra of rare earths : progress report

    International Nuclear Information System (INIS)

    Saksena, G.D.; Ahmad, S.A.

    1976-01-01

    High resolution studies of atomic spectra of neodymium and gadolinium are being carried out on a recording Fabry-Perot spectrometer. The present progress report concerns work done on new assignments as well as confirmation of recently assigned electronic configurations and evaluation of isotope shifts of energy levels which have been possible from the isotope shift data obtained for several transitions of NdI, NdII and GdI, GdII respectively. (author)

  5. Cis- and trans-perfluorodecalin: Infrared spectra, radiative efficiency and global warming potential

    Science.gov (United States)

    Le Bris, Karine; DeZeeuw, Jasmine; Godin, Paul J.; Strong, Kimberly

    2017-12-01

    Perfluorodecalin (PFD) is a molecule used in various medical applications for its capacity to dissolve gases. This potent greenhouse gas was detected for the first time in the atmosphere in 2005. We present infrared absorption cross-section spectra of a pure vapour of cis- and trans-perfluorodecalin at a resolution of 0.1 cm-1. Measurements were performed in the 560-3000 cm-1 spectral range using Fourier transform spectroscopy. The spectra have been compared with previous experimental data and theoretical calculations by density functional theory. The new experimental absorption cross-sections have been used to calculate a lifetime-corrected radiative efficiency at 300 K of 0.62 W m-2 ppb-1 and 0.57 W.m-2.ppb-1 for the cis and trans isomers respectively. This leads to a 100-year time horizon global warming potential of 8030 for cis-PFD and 7440 for trans-PFD.

  6. INTRIGOSS: A new Library of High Resolution Synthetic Spectra

    Science.gov (United States)

    Franchini, Mariagrazia; Morossi, Carlo; Di Marcancantonio, Paolo; Chavez, Miguel; GES-Builders

    2018-01-01

    INTRIGOSS (INaf Trieste Grid Of Synthetic Spectra) is a new High Resolution (HiRes) synthetic spectral library designed for studying F, G, and K stars. The library is based on atmosphere models computed with specified individual element abundances via ATLAS12 code. Normalized SPectra (NSP) and surface Flux SPectra (FSP), in the 4800-5400 Å wavelength range, were computed by means of the SPECTRUM code. The synthetic spectra are computed with an atomic and bi-atomic molecular line list including "bona fide" Predicted Lines (PLs) built by tuning loggf to reproduce very high SNR Solar spectrum and the UVES-U580 spectra of five cool giants extracted from the Gaia-ESO survey (GES). The astrophysical gf-values were then assessed by using more than 2000 stars with homogenous and accurate atmosphere parameters and detailed chemical composition from GES. The validity and greater accuracy of INTRIGOSS NSPs and FSPs with respect to other available spectral libraries is discussed. INTRIGOSS will be available on the web and will be a valuable tool for both stellar atmospheric parameters and stellar population studies.

  7. NanoComposite Polymers for High Resolution Near Infrared Detectors

    Data.gov (United States)

    National Aeronautics and Space Administration — Develop nanocomposite materials with tuned refractive index in the near infra red spectral range as an index-matched immersion lens for high resolution infra-red...

  8. 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).

  9. 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…

  10. Understanding reconstructed Dante spectra using high resolution spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    May, M. J., E-mail: may13@llnl.gov; Widmann, K.; Kemp, G. E.; Thorn, D.; Colvin, J. D.; Schneider, M. B.; Moore, A.; Blue, B. E. [L-170 Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, California 94551 (United States); Weaver, J. [Naval Research Laboratory, 4555 Overlook Ave. SW, Washington, DC 20375 (United States)

    2016-11-15

    The Dante is an 18 channel filtered diode array used at the National Ignition Facility (NIF) to measure the spectrally and temporally resolved radiation flux between 50 eV and 20 keV from various targets. The absolute flux is determined from the radiometric calibration of the x-ray diodes, filters, and mirrors and a reconstruction algorithm applied to the recorded voltages from each channel. The reconstructed spectra are very low resolution with features consistent with the instrument response and are not necessarily consistent with the spectral emission features from the plasma. Errors may exist between the reconstructed spectra and the actual emission features due to assumptions in the algorithm. Recently, a high resolution convex crystal spectrometer, VIRGIL, has been installed at NIF with the same line of sight as the Dante. Spectra from L-shell Ag and Xe have been recorded by both VIRGIL and Dante. Comparisons of these two spectroscopic measurements yield insights into the accuracy of the Dante reconstructions.

  11. 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.

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

    Directory of Open Access Journals (Sweden)

    K. Beier

    1994-08-01

    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.

  13. MID-INFRARED ATOMIC FINE-STRUCTURE EMISSION-LINE SPECTRA OF LUMINOUS INFRARED GALAXIES: SPITZER/IRS SPECTRA OF THE GOALS SAMPLE

    Energy Technology Data Exchange (ETDEWEB)

    Inami, H. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Armus, L.; Stierwalt, S.; Díaz-Santos, T.; Surace, J.; Howell, J.; Marshall, J. [Spitzer Science Center, California Institute of Technology, CA 91125 (United States); Charmandaris, V. [Department of Physics and Institute of Theoretical and Computational Physics, University of Crete, GR-71003 Heraklion (Greece); Groves, B. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Kewley, L. [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston Creek, ACT 2611 (Australia); Petric, A. [Department of Astronomy, California Institute of Technology, MS 320-47, Pasadena, CA 91125 (United States); Rich, J. [The Observatories, Carnegie Institute of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Haan, S. [CSIRO Astronomy and Space Science, Marsfield, NSW 2122 (Australia); Evans, A. S. [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904 (United States); Mazzarella, J.; Lord, S. [Infrared Processing and Analysis Center, MS 100-22, California Institute of Technology, Pasadena, CA 91125 (United States); Appleton, P. [NASA Herschel Science Center, 770 South Wilson Avenue, Pasadena, CA 91125 (United States); Spoon, H. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Frayer, D. [National Radio Astronomy Observatory, P.O. Box 2, Green Bank, WV 24944 (United States); Matsuhara, H., E-mail: inami@noao.edu [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency (Japan); and others

    2013-11-10

    We present the data and our analysis of mid-infrared atomic fine-structure emission lines detected in Spitzer/Infrared Spectrograph high-resolution spectra of 202 local Luminous Infrared Galaxies (LIRGs) observed as part of the Great Observatories All-sky LIRG Survey (GOALS). We readily detect emission lines of [S IV], [Ne II], [Ne V], [Ne III], [S III]{sub 18.7{sub μm}}, [O IV], [Fe II], [S III]{sub 33.5{sub μm}}, and [Si II]. More than 75% of these galaxies are classified as starburst-dominated sources in the mid-infrared, based on the [Ne V]/[Ne II] line flux ratios and equivalent width of the 6.2 μm polycyclic aromatic hydrocarbon feature. We compare ratios of the emission-line fluxes to those predicted from stellar photo-ionization and shock-ionization models to constrain the physical and chemical properties of the gas in the starburst LIRG nuclei. Comparing the [S IV]/[Ne II] and [Ne III]/[Ne II] line ratios to the Starburst99-Mappings III models with an instantaneous burst history, the emission-line ratios suggest that the nuclear starbursts in our LIRGs have ages of 1-4.5 Myr, metallicities of 1-2 Z{sub ☉}, and ionization parameters of 2-8 × 10{sup 7} cm s{sup –1}. Based on the [S III]{sub 33.5{sub μm}}/[S III]{sub 18.7{sub μm}} ratios, the electron density in LIRG nuclei is typically one to a few hundred cm{sup –3}, with a median electron density of ∼300 cm{sup –3}, for those sources above the low density limit for these lines. We also find that strong shocks are likely present in 10 starburst-dominated sources of our sample. A significant fraction of the GOALS sources (80) have resolved neon emission-line profiles (FWHM ≥600 km s{sup –1}) and five show clear differences in the velocities of the [Ne III] or [Ne V] emission lines, relative to [Ne II], of more than 200 km s{sup –1}. Furthermore, six starburst and five active galactic nucleus dominated LIRGs show a clear trend of increasing line width with ionization potential

  14. Gas-Phase Infrared Spectra of Vinyl Selenol and Vinyl Tellurol

    Science.gov (United States)

    Benidar, Abdessamad; Khater, Brahim; Guillemin, Jean-Claude; Gámez, José A.; Yáñez, Manuel

    2009-10-01

    The infrared spectra (3500-500 cm-1) of gaseous vinyl selenol and vinyl tellurol have been recorded at 0.1 cm-1 resolution. For the latter the spectra were obtained at room temperature, but for the former a temperature of -40 °C was required because of the chemical instability of vinyl selenol at room temperature. To compensate the very weak vapor pressure of vinyl tellurol at room temperature, a long optical path up to 136 m was necessary to record its spectrum. B3LYP density functional theory (DFT) calculations have been performed to assign the different absorption bands. Since an unambiguous assignment of the absorption bands requires a precise knowledge on the relative abundance of the syn and gauche rotamers of these compounds, their relative energies and their anharmonic vibrational frequencies were obtained using a very extended Def2-QZVP basis set. Two rotamers, the syn, which is planar, and a nonplanar gauche, were found to be local minima for both compounds. The gauche rotamer presents two degenerate conformers, which differ by the position of the SeH (TeH) hydrogen atom above or below the molecular plane. Our theoretical results are in good agreement with the main features of the experimental spectra. Fundamental bands and some combination bands of vinyl selenol and vinyl tellurol were assigned and compared with those of vinyl alcohol and vinyl thiol, whose spectra had been reported previously in the literature.

  15. Unattented mode monitoring of high resolution gamma-ray spectra

    International Nuclear Information System (INIS)

    Smith, B.G.R.; Van Dyck, P.; Debraix, P.

    1991-01-01

    An Isotope Monitoring System (IMS) for unattended spectrum acquisition is described. This consists of a simple low cost flexible software package running on a Compaq 80386 and controlling up to 4 Canberra Packard System 100 multi-channel analyzer (MCA) cards. The IMS permits the independent configuration of each of the 4 MCA cards for different monitoring cycles and for different spectrum acquisition cycles each being based upon different trigger criteria. In this way IMS is able to automatically identify events, time tag them, and acquire and store valid spectra corresponding to those event. An additional feature of IMS permits to run a Multigroup Analysis (MGA) software package for the determination of plutonium isotopic compositions in batch mode. One particular application is discussed which consists of 4 high resolution gamma-ray detector systems connected together to the IMS for unattended spectrum acquisition. The off-line batch mode analysis of the spectra using MGA is also discussed

  16. High-resolution x-ray photoemission spectra of silver

    DEFF Research Database (Denmark)

    Barrie, A.; Christensen, N. E.

    1976-01-01

    An electron spectrometer fitted with an x-ray monochromator for Al Kα1,2 radiation (1486.6 eV) has been used to record high-resolution x-ray photoelectron spectra for the 4d valence band as well as the 3d spin doublet in silver. The core-level spectrum has a line shape that can be described...... successfully in terms of the many-body theory of Mahan, Nozières, and De Dominicis. The 4d spectrum agrees well with predictions based on a relativistic-augmented-plane-wave band-structure calculation....

  17. 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

  18. Comet Mineralogy as Inferred from Infrared Spectra of Comets

    Science.gov (United States)

    Wooden, Diane H.

    2006-01-01

    For most comets, infrared (IR) spectroscopy (remote sensing) is the method through which we diagnose the mineralogy and size distribution of dust in their comae. The shape and contrast of the IR spectral features depend on the particle size: optically active minerals (absorbing of visible and near-IR solar photons) and submicron solid grains or highly porous (> 90% vacuum) grains primarily contribute to the shapes of the observed resonances. Comet mineralogies typically are determined by fitting thermal emission models of ensembles of discrete mineral grains to observed IR spectral energy distributions. The absorptivities (Q-abs) and scattering efficiencies (Q-scat) of the discrete mineral grains are computed using Mie scattering, Maxwell-Garnet mixing, Discrete Dipole Approximation, and Multi-Layered Sphere codes. These techniques when applied to crystalline minerals, specifically olivine (Mg_x, Fe_1-x)2 Si04, x>0.9, require the use of ellipsoidal shaped particles with elongated axial ratios or hollow spheres to produce the shapes of the resonances observed both from comet comae and laboratory samples. The wavelength positions of the distinct resonances from submicron-radii crystalline silicates, as well as their thermal equilibrium temperatures, constrain the crystalline olivine to have a relatively high Mg-content (x>0.9, or Fo>90). Only resonances computed for submicron Mg-rich crystalline olivine and crystalline orthopyroxene match the observed IR spectral features. However, this has led to the interpretation that micron-radii and larger crystals are absent from comet comae. Furthermore, the mass fraction of silicate crystals is dependent upon whether just the submicron portion of the size distribution is being compared or the submicron crystals compare to the aggregates of porous amorphous silicates that are computationally tractable as porous spheres. We will discuss the Deep Impact results as examples of these challenges to interpreting mid-IR spectra of

  19. Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons

    Science.gov (United States)

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

    1990-07-01

    We have extended the wavelength range of our previously constructed multichannel, fast recording spectrometer to the mid-infrared. With the initial configuration, using a silicon-diode (photovoltaic) array, we recorded light intensities simultaneously at 20 adjacent wavelengths, each with 20 μs time resolution. For studies in the infrared the silicon diodes are replaced by a 20 element PbSe (photoconducting) array of similar dimensions (1×4 mm/element), cooled by a three-stage thermoelectric device. These elements have useful sensitivities over 1.0-6.7 μm. Three interchangeable gratings in a 1/4 m monochromator cover the following spectral ranges: 1.0-2.5 μm (resolution 33.6 cm-1) 2.5-4.5 μm (16.8 cm-1) 4.0-6.5 μm (16.7 cm-1). Incorporated in the new housing there are individually controlled bias-power sources for each detector, two stages of analogue amplification and a 20-line parallel output to the previously constructed digitizer, and record/hold computer. The immediate application of this system is the study of emission and absorption spectra of shock heated hydrocarbons-C2H2, C4H4 and C6H6-which are possible precursors of species that generate infrared emissions in the interstellar medium. It has been recently proposed that these radiations are due to PAH that emit in the infrared upon relaxation from highly excited states. However, it is possible that such emissions could be due to shock-heated low molecular-weight hydrocarbons, which are known to be present in significant abundances, ejected into the interstellar medium during stellar outer atmospheric eruptions. The full Swan band system appeared in time-integrated emission spectra from shock heated C2H2 (1% in Ar; T5eq~=2500K) 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

  20. Meeting the Cool Neighbors. XII. An Optically Anchored Analysis of the Near-infrared Spectra of L Dwarfs

    Science.gov (United States)

    Cruz, Kelle L.; Núñez, Alejandro; Burgasser, Adam J.; Abrahams, Ellianna; Rice, Emily L.; Reid, I. Neill; Looper, Dagny

    2018-01-01

    Discrepancies between competing optical and near-infrared (NIR) spectral typing systems for L dwarfs have motivated us to search for a classification scheme that ties the optical and NIR schemes together, and addresses complexities in the spectral morphology. We use new and extant optical and NIR spectra to compile a sample of 171 L dwarfs, including 27 low-gravity β and γ objects, with spectral coverage from 0.6–2.4 μm. We present 155 new low-resolution NIR spectra and 19 new optical spectra. We utilize a method for analyzing NIR spectra that partially removes the broad-band spectral slope and reveals similarities in the absorption features between objects of the same optical spectral type. Using the optical spectra as an anchor, we generate near-infrared spectral average templates for L0–L8, L0–L4γ, and L0–L1β type dwarfs. These templates reveal that NIR spectral morphologies are correlated with the optical types. They also show the range of spectral morphologies spanned by each spectral type. We compare low-gravity and field-gravity templates to provide recommendations on the minimum required observations for credibly classifying low-gravity spectra using low-resolution NIR data. We use the templates to evaluate the existing NIR spectral standards and propose new ones where appropriate. Finally, we build on the work of Kirkpatrick et al. to provide a spectral typing method that is tied to the optical and can be used when only H or K band data are available. The methods we present here provide resolutions to several long-standing issues with classifying L dwarf spectra and could also be the foundation for a spectral classification scheme for cloudy exoplanets.

  1. Fourier transform infrared emission spectra of MnH and MnD

    Science.gov (United States)

    Gordon, Iouli E.; Appadoo, Dominique R. T.; Shayesteh, Alireza; Walker, Kaley A.; Bernath, Peter F.

    2005-01-01

    Fourier transform infrared emission spectra of MnH and MnD were observed in the ground X7Σ + electronic state. The vibration-rotation bands from v = 1 → 0 to v = 3 → 2 for MnH and from v = 1 → 0 to v = 4 → 3 for MnD were recorded at an instrumental resolution of 0.0085 cm -1. Spectroscopic constants were determined for each vibrational level and equilibrium constants were found from a Dunham-type fit. The equilibrium vibrational constant ( ωe) for MnH was found to be 1546.84518(65) cm -1, the equilibrium rotational constant ( Be) is 5.6856789(103) cm -1 and the eqilibrium bond distance ( re) was determined to be 1.7308601(47) Å.

  2. Science with High Spatial Resolution Far-Infrared Data

    Science.gov (United States)

    Terebey, Susan (Editor); Mazzarella, Joseph M. (Editor)

    1994-01-01

    The goal of this workshop was to discuss new science and techniques relevant to high spatial resolution processing of far-infrared data, with particular focus on high resolution processing of IRAS data. Users of the maximum correlation method, maximum entropy, and other resolution enhancement algorithms applicable to far-infrared data gathered at the Infrared Processing and Analysis Center (IPAC) for two days in June 1993 to compare techniques and discuss new results. During a special session on the third day, interested astronomers were introduced to IRAS HIRES processing, which is IPAC's implementation of the maximum correlation method to the IRAS data. Topics discussed during the workshop included: (1) image reconstruction; (2) random noise; (3) imagery; (4) interacting galaxies; (5) spiral galaxies; (6) galactic dust and elliptical galaxies; (7) star formation in Seyfert galaxies; (8) wavelet analysis; and (9) supernova remnants.

  3. Application of the Oslo method to high resolution gamma spectra

    Science.gov (United States)

    Simon, A.; Guttormsen, M.; Larsen, A. C.; Beausang, C. W.; Humby, P.

    2015-10-01

    Hauser-Feshbach statistical model is a widely used tool for calculation of the reaction cross section, in particular for astrophysical processes. The HF model requires as an input an optical potential, gamma-strength function (GSF) and level density (LD) to properly model the statistical properties of the nucleus. The Oslo method is a well established technique to extract GSFs and LDs from experimental data, typically used for gamma-spectra obtained with scintillation detectors. Here, the first application of the Oslo method to high-resolution data obtained using the Ge detectors of the STARLITER setup at TAMU is discussed. The GSFs and LDs extracted from (p,d) and (p,t) reactions on 152154 ,Sm targets will be presented.

  4. Thermal Infrared Spectra of Microcrystalline Sedimentary Phases: Effects of Natural Surface Roughness on Spectral Feature Shape

    Science.gov (United States)

    Hardgrove, C.; Rogers, A. D.

    2012-03-01

    Thermal infrared spectral features of common microcrystalline phases (chert, alabaster, micrite) are presented. Spectra are sensitive to mineralogy and micron-scale (~1-25 µm) surface roughness. Roughness is on the scale of the average crystal size.

  5. Estimation of leaf water content from far infrared (2.5-14µm) spectra using continuous wavelet analysis

    NARCIS (Netherlands)

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

    2012-01-01

    The objective of this study was to estimate leaf water content based on continuous wavelet analysis from the far infrared (2.5 - 14.0 μm) spectra. The entire dataset comprised of 394 far infrared spectra which were divided into calibration (262 spectra) and validation (132 spectra) subsets. The far

  6. SPECTRA OF STRONG MAGNETOHYDRODYNAMIC TURBULENCE FROM HIGH-RESOLUTION SIMULATIONS

    International Nuclear Information System (INIS)

    Beresnyak, Andrey

    2014-01-01

    Magnetohydrodynamic (MHD) turbulence is present in a variety of solar and astrophysical environments. Solar wind fluctuations with frequencies lower than 0.1 Hz are believed to be mostly governed by Alfvénic turbulence with particle transport depending on the power spectrum and the anisotropy of such turbulence. Recently, conflicting spectral slopes for the inertial range of MHD turbulence have been reported by different groups. Spectral shapes from earlier simulations showed that MHD turbulence is less scale-local compared with hydrodynamic turbulence. This is why higher-resolution simulations, and careful and rigorous numerical analysis is especially needed for the MHD case. In this Letter, we present two groups of simulations with resolution up to 4096 3 , which are numerically well-resolved and have been analyzed with an exact and well-tested method of scaling study. Our results from both simulation groups indicate that the asymptotic power spectral slope for all energy-related quantities, such as total energy and residual energy, is around –1.7, close to Kolmogorov's –5/3. This suggests that residual energy is a constant fraction of the total energy and that in the asymptotic regime of Alfvénic turbulence magnetic and kinetic spectra have the same scaling. The –1.5 slope for energy and the –2 slope for residual energy, which have been suggested earlier, are incompatible with our numerics

  7. Adding a dimension to the infrared spectra of interfaces: 2D SFG spectroscopy via mid-IR pulse shaping

    Science.gov (United States)

    Zanni, Martin

    2012-02-01

    Sum-frequency generation spectroscopy provides an infrared spectrum of interfaces and thus has widespread use in the materials and chemical sciences. In this presentation, I will present our recent work in developing a 2D pulse sequence to generate 2D SFG spectra of interfaces, in analogy to 2D infrared spectra used to measure bulk species. To develop this spectroscopy, we have utilized many of the tricks-of-the-trade developed in the 2D IR and 2D Vis communities in the last decade, including mid-IR pulse shaping. With mid-IR pulse shaping, the 2D pulse sequence is manipulated by computer programming in the desired frequency resolution, rotating frame, and signal pathway. We believe that 2D SFG will become an important tool in the interfacial sciences in an analogous way that 2D IR is now being used in many disciplines.

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

    NARCIS (Netherlands)

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

    2010-01-01

    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

  9. Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, T. J.; Aker, P. M.; Scharko, N. K.; Williams, S. D.

    2018-02-01

    Using vetted methods for generating quantitative absorption reference data, broadband infrared and near-infrared spectra (total range 11,000 – 600 cm-1) of pyridine vapor were recorded at 0.1 cm-1 spectral resolution, with the analyte thermostatted at 298 K and pressure-broadened to 1 atmosphere using N2 ballast gas. The quantitative spectrum is reported for the first time, and we have re-assigned some of the 27 fundamental modes. Fundamental assignments were confirmed by IR vapor phase band shapes, FT-Raman measurements and comparison with previous analyses. For the 760-Torr vapor-phase IR data several bands show resolved peaks (Q-branches). We have also assigned for the first time hundreds of combination and overtone bands in the mid- and near-IR. All assignments were made via comparison to theoretically calculated frequencies and intensities: The frequencies were computed with Gaussian03 with the anharmonic option, using MP2 and the ccpvtz basis set. The intensities were taken from a VSCF calculation in GAMESS using Hartree-Fock (for overtones and combination bands) or from the harmonic MP2 for fundamentals. Overtone and combination band harmonic and anharmonic frequencies, as well as intensities were also calculated using the CFOUR program. It is seen in the NIR spectrum near 6000 cm-1 that the very strong bands arise from the C-H first overtones, whereas only much weaker bands are observed for combination bands of C-H stretching modes. Certain features are discussed for their potential utility for atmospheric monitoring.

  10. Infrared spectra of the gaseous iodides of chromium, iron and nickel

    International Nuclear Information System (INIS)

    Konings, R.J.M.; Booij, A.S.

    1991-11-01

    The infrared spectra of the vapours over chromium, iron and nickel di-iodide have been studied by high-temperature infrared spectroscopy. The gaseous molecules CrI 2 , FeI 2 and NiI 2 were all identified and the interpretation of the spectra is in agreement with a linear structure. Additional strong absorption bands in the spectra of the vapour phase above liquid CrI 2 and FeI 2 were assigned to dimeric (MI 2 ) 2 molecules. Valence force constants and thermodynamic quantities have been calculated. (author). 41 refs.; 4 figs.; 5 tabs

  11. 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

  12. Preparation, thermogravimetric study and infrared spectra of rare earth acetates

    International Nuclear Information System (INIS)

    Graehlert, X.; Starke, M.

    1992-01-01

    The anhydrous and the hydrated acetates of Ho, Er, Tm, Yb and Lu have been prepared. The compounds obtained have been investigated by thermogravimetric analysis and infrared spectroscopy. The thermal decomposition of the rare earth acetates may proceed via various steps. It depends on both the number of crystal water molecules in the acetates and the rare earth element's behaviour. (orig.)

  13. NLTE ANALYSIS OF HIGH-RESOLUTION H -BAND SPECTRA. I. NEUTRAL SILICON

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM, 88349-0059 (United States); Prieto, Carlos Allende, E-mail: sjr@bao.ac.cn [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

    2016-12-20

    We investigated the reliability of our silicon atomic model and the influence of non-local thermodynamical equilibrium (NLTE) on the formation of neutral silicon (Si i) lines in the near-infrared (near-IR) H -band. We derived the differential Si abundances for 13 sample stars with high-resolution H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE), as well as from optical spectra, both under local thermodynamical equilibrium (LTE) and NLTE conditions. We found that the differences between the Si abundances derived from the H -band and from optical lines for the same stars are less than 0.1 dex when the NLTE effects are included, and that NLTE reduces the line-to-line scatter in the H -band spectra for most sample stars. These results suggest that our Si atomic model is appropriate for studying the formation of H -band Si lines. Our calculations show that the NLTE corrections of the Si i H -band lines are negative, i.e., the final Si abundances will be overestimated in LTE. The corrections for strong lines depend on surface gravity, and tend to be larger for giants, reaching ∼−0.2 dex in our sample, and up to ∼−0.4 dex in extreme cases of APOGEE targets. Thus, the NLTE effects should be included in deriving silicon abundances from H -band Si i lines, especially for the cases where only strong lines are available.

  14. Fourier transform infrared absorption spectroscopy characterization of gaseous atmospheric pressure plasmas with 2 mm spatial resolution

    Energy Technology Data Exchange (ETDEWEB)

    Laroche, G. [Laboratoire d' Ingenierie de Surface, Centre de Recherche sur les Materiaux Avances, Departement de genie des mines, de la metallurgie et des materiaux, Universite Laval, 1065, avenue de la Medecine, Quebec G1V 0A6 (Canada); Centre de recherche du CHUQ, Hopital St Francois d' Assise, 10, rue de l' Espinay, local E0-165, Quebec G1L 3L5 (Canada); Vallade, J. [Laboratoire Procedes, Materiaux et Energie Solaire, PROMES, CNRS, Technosud, Rambla de la Thermodynamique, F-66100 Perpignan (France); Agence de l' environnement et de la Ma Latin-Small-Letter-Dotless-I -carettrise de l' Energie, 20, avenue du Gresille, BP 90406, F-49004 Angers Cedex 01 (France); Bazinette, R.; Hernandez, E.; Hernandez, G.; Massines, F. [Laboratoire Procedes, Materiaux et Energie Solaire, PROMES, CNRS, Technosud, Rambla de la Thermodynamique, F-66100 Perpignan (France); Nijnatten, P. van [OMT Solutions bv, High Tech Campus 9, 5656AE Eindhoven (Netherlands)

    2012-10-15

    This paper describes an optical setup built to record Fourier transform infrared (FTIR) absorption spectra in an atmospheric pressure plasma with a spatial resolution of 2 mm. The overall system consisted of three basic parts: (1) optical components located within the FTIR sample compartment, making it possible to define the size of the infrared beam (2 mm Multiplication-Sign 2 mm over a path length of 50 mm) imaged at the site of the plasma by (2) an optical interface positioned between the spectrometer and the plasma reactor. Once through the plasma region, (3) a retro-reflector module, located behind the plasma reactor, redirected the infrared beam coincident to the incident path up to a 45 Degree-Sign beamsplitter to reflect the beam toward a narrow-band mercury-cadmium-telluride detector. The antireflective plasma-coating experiments performed with ammonia and silane demonstrated that it was possible to quantify 42 and 2 ppm of these species in argon, respectively. In the case of ammonia, this was approximately three times less than this gas concentration typically used in plasma coating experiments while the silane limit of quantification was 35 times lower. Moreover, 70% of the incoming infrared radiation was focused within a 2 mm width at the site of the plasma, in reasonable agreement with the expected spatial resolution. The possibility of reaching this spatial resolution thus enabled us to measure the gaseous precursor consumption as a function of their residence time in the plasma.

  15. Infrared spectra of peculiar emission-line stars

    International Nuclear Information System (INIS)

    Andrillat, Yvette; Houziaux, Leo

    1975-01-01

    230A/mm spectra of HD51585, V1016Cyg, HBV475 and XXOph between 8,000 and 11,000A are described. Important spectral variations have been noted between 1974 and 1975. Satisfactory identifications cannot be proposed for lines at 9,180 and 9,204A [fr

  16. A method to enhance the resolution of broadened spectra

    Energy Technology Data Exchange (ETDEWEB)

    Cabral P, A.; Jimenez D, H.; Torres V, M.; Azorin N, J.; Gutierrez C, A.; Gonzalez M, P.R.; Lopez E, J. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico); Fuentes Z, G.A.; Cordoba, A. [UAM-I, 09340 Mexico D.F. (Mexico)

    1992-02-15

    A deconvolution method to analyze line overlapping broadened spectra is presented. Two approximation expressions from which the user can remove, either a Lorentzian or a Gaussian line from observed spectra are utilized. Moessbauer spectra, EPR and Thermoluminescence spectroscopies are analyzed. It is shown that in each case, the de convolved spectrum may provide valuable data to get a much closer characterization of a substance. (Author)

  17. A method to enhance the resolution of broadened spectra

    International Nuclear Information System (INIS)

    Cabral P, A.; Jimenez D, H.; Torres V, M.; Azorin N, J.; Gutierrez C, A.; Gonzalez M, P.R.; Lopez E, J.; Fuentes Z, G.A.; Cordoba, A.

    1992-02-01

    A deconvolution method to analyze line overlapping broadened spectra is presented. Two approximation expressions from which the user can remove, either a Lorentzian or a Gaussian line from observed spectra are utilized. Moessbauer spectra, EPR and Thermoluminescence spectroscopies are analyzed. It is shown that in each case, the de convolved spectrum may provide valuable data to get a much closer characterization of a substance. (Author)

  18. 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

  19. Prebiotic polymers and infrared spectra of galactic sources

    International Nuclear Information System (INIS)

    Wickramasinghe, N.C.; Hoyle, F.; Brooks, J.; Shaw, G.

    1977-01-01

    It is stated that infrared absorption features characteristic of molecular dust clouds in the Galaxy may be assigned to complex organic polymers or prebiotic polymers. It could be argued that such highly stable, complex polymers evolve due to radiation processing of molecular mantles on interstellar grains - essentially by a type of natural selection which operates in the interstellar medium. A large fraction of all C, N, O elements in the interstellar medium could be condensed in the form of these stable polymers. Such interstellar material may also account for a significant fraction of the 'insoluble organic matter' which is found in carbonaceous chondrites. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Zapatero Osorio, M. R. [Centro de Astrobiología (CSIC-INTA), Crta. Ajalvir km 4, E-28850 Torrejón de Ardoz, Madrid (Spain); Béjar, V. J. S. [Instituto de Astrofísica de Canarias, C/. Vía Láctea s/n, E-38205 La Laguna, Tenerife (Spain); Ramírez, K. Peña, E-mail: mosorio@cab.inta-csic.es, E-mail: vbejar@iac.es, E-mail: karla.pena@uantof.cl [Unidad de Astronomía de la Universidad de Antofagasta, Av. U. de Antofagasta. 02800 Antofagasta (Chile)

    2017-06-10

    We have obtained low-resolution optical (0.7–0.98 μ m) and near-infrared (1.11–1.34 μ m and 0.8–2.5 μ m) 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 {sub 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{sup −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 {sub Jup} may be as numerous as very low-mass stars.

  1. 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.

  2. Dual stacked partial least squares for analysis of near-infrared spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bi, Yiming [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Xie, Qiong, E-mail: yimbi@163.com [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Zhao, Yuhui [School of Economics and Business, Northeastern University at Qinhuangdao, 066000 Qinhuangdao City (China); Li, Changwen [Food Research Institute of Tianjin Tasly Group, 300410 Tianjin (China)

    2013-08-20

    Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications.

  3. Dual stacked partial least squares for analysis of near-infrared spectra

    International Nuclear Information System (INIS)

    Bi, Yiming; Xie, Qiong; Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie; Zhao, Yuhui; Li, Changwen

    2013-01-01

    Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications

  4. Infrared spectra of volatile adduct of uranyl pivaloyltrifluoroacetonate with hexamethylphosphorotriamide

    International Nuclear Information System (INIS)

    Bukhmarina, V.N.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

    1983-01-01

    Adduct of uranyl pivaloyltrifluoroacetonate with hexamethylphosphortriamide (1), sublimated without decomposition and characterized by a high thermal stability, has been synthesized, as well as adducts of uranyl dipivaloylmethanate with hexamethylphosphortriamide (2) and dimethyl sulfoxide (3), sublimated with partial dissociation. IR spectra of crystalline adducts 1-3, their solutions in benzene; gaseous and matrix-isolated adduct 1 have been measured. It is shown that in gaseous phase 1 exists practically completely in non-dissociated form. It is detected that uranyl group in crystalline 1 and 2 and in matrix-isolated 1 in contrast to crystalline 3 and previously studied adducts of uranyl β-diketonates has an asymmetric structure. Strength constants of uranyl group in crystalline 1-3 and matrix-isolated 1 are determined

  5. High Resolution Spectra of Carbon Monoxide, Propane and Ammonia for Atmospheric Remote Sensing

    Science.gov (United States)

    Beale, Christopher Andrew

    Spectroscopy is a critical tool for analyzing atmospheric data. Identification of atmospheric parameters such as temperature, pressure and the existence and concentrations of constituent gases via remote sensing techniques are only possible with spectroscopic data. These form the basis of model atmospheres which may be compared to observations to determine such parameters. To this end, this dissertation explores the spectroscopy of three molecules: ammonia, propane and carbon monoxide. Infrared spectra have been recorded for ammonia in the region 2400-9000 cm-1. These spectra were recorded at elevated temperatures (from 293-973 K) using a Fourier Transform Spectrometer (FTS). Comparison between the spectra recorded at different temperatures yielded experimental lower state energies. These spectra resulted in the measurement of roughly 30000 lines and about 3000 quantum assignments. In addition spectra of propane were recorded at elevated temperatures (296-700 K) using an FTS. Atmospheres with high temperatures require molecular data at appropriate conditions. This dissertation describes collection of such data and the potential application to atmospheres in our solar system, such as auroral regions in Jupiter, to those of planets orbiting around other stars and cool sub-stellar objects known as brown dwarfs. The spectra of propane and ammonia provide the highest resolution and most complete experimental study of these gases in their respective spectral regions at elevated temperatures. Detection of ammonia in an exoplanet or detection of propane in the atmosphere of Jupiter will most likely rely on the work presented here. The best laboratory that we have to study atmospheres is our own planet. The same techniques that are applied to these alien atmospheres originated on Earth. As such it is appropriate to discuss remote sensing of our own atmosphere. This idea is explored through analysis of spectroscopic data recorded by an FTS on the Atmospheric Chemistry

  6. LSD-based analysis of high-resolution stellar spectra

    Science.gov (United States)

    Tsymbal, V.; Tkachenko, A.; Van, Reeth T.

    2014-11-01

    We present a generalization of the method of least-squares deconvolution (LSD), a powerful tool for extracting high S/N average line profiles from stellar spectra. The generalization of the method is effected by extending it towards the multiprofile LSD and by introducing the possibility to correct the line strengths from the initial mask. We illustrate the new approach by two examples: (a) the detection of astroseismic signatures from low S/N spectra of single stars, and (b) disentangling spectra of multiple stellar objects. The analysis is applied to spectra obtained with 2-m class telescopes in the course of spectroscopic ground-based support for space missions such as CoRoT and Kepler. Usually, rather high S/N is required, so smaller telescopes can only compete successfully with more advanced ones when one can apply a technique that enables a remarkable increase in the S/N of the spectra which they observe. Since the LSD profiles have a potential for reconstruction what is common in all the spectral profiles, it should have a particular practical application to faint stars observed with 2-m class telescopes and whose spectra show remarkable LPVs.

  7. Infrared absorption spectra of various doping states in cuprate superconductors

    International Nuclear Information System (INIS)

    Yonemitsu, K.; Bishop, A.R.; Lorenzana, J.

    1992-01-01

    Doping states in a two-dimensional three-band extended Peierls-Hubbard model was investigated within inhomogeneous Hartree-Fock and random phase approximation. They are very sensitive to small changes of interaction parameters and their distinct vibrational and optical absorption spectra can be used to identify different doping states. For electronic parameters relevant to cuprate superconductors, as intersite electron-phonon interaction strength increases, the doping state changes from a Zhang-Rice state to a covalent molecular singlet state accompanied by local quenching of the Cu magnetic moment and large local lattice distortion in an otherwise undistorted antiferromagnetic background. In a region where both intersite electron-phonon interaction and on-site electron-electron repulsion are large, we obtain new stable global phases including a bond-order-wave state and a mixed state of spin-Peierls bonds and antiferromagnetic Cu spins, as well as many metastable states. Doping in the bond-order-wave region induces separation of spin and charge. 9 refs

  8. Neural network radiative transfer solvers for the generation of high resolution solar irradiance spectra parameterized by cloud and aerosol parameters

    International Nuclear Information System (INIS)

    Taylor, M.; Kosmopoulos, P.G.; Kazadzis, S.; Keramitsoglou, I.; Kiranoudis, C.T.

    2016-01-01

    This paper reports on the development of a neural network (NN) model for instantaneous and accurate estimation of solar radiation spectra and budgets geared toward satellite cloud data using a ≈2.4 M record, high-spectral resolution look up table (LUT) generated with the radiative transfer model libRadtran. Two NN solvers, one for clear sky conditions dominated by aerosol and one for cloudy skies, were trained on a normally-distributed and multiparametric subset of the LUT that spans a very broad class of atmospheric and meteorological conditions as inputs with corresponding high resolution solar irradiance target spectra as outputs. The NN solvers were tested by feeding them with a large (10 K record) “off-grid” random subset of the LUT spanning the training data space, and then comparing simulated outputs with target values provided by the LUT. The NN solvers demonstrated a capability to interpolate accurately over the entire multiparametric space. Once trained, the NN solvers allow for high-speed estimation of solar radiation spectra with high spectral resolution (1 nm) and for a quantification of the effect of aerosol and cloud optical parameters on the solar radiation budget without the need for a massive database. The cloudy sky NN solver was applied to high spatial resolution (54 K pixel) cloud data extracted from the Spinning Enhanced Visible and Infrared Imager (SEVIRI) onboard the geostationary Meteosat Second Generation 3 (MSG3) satellite and demonstrated that coherent maps of spectrally-integrated global horizontal irradiance at this resolution can be produced on the order of 1 min. - Highlights: • Neural network radiative transfer solvers for generation of solar irradiance spectra. • Sensitivity analysis of irradiance spectra with respect to aerosol and cloud parameters. • Regional maps of total global horizontal irradiance for cloudy sky conditions. • Regional solar radiation maps produced directly from MSG3/SEVIRI satellite inputs.

  9. Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2

    DEFF Research Database (Denmark)

    Cazzoli, Gabriele; Cludi, Lino; Puzzarini, Cristina

    2011-01-01

    terms as well as the hyperfine parameters (quadrupole-coupling and spin-rotation interaction constants) of the bromine nucleus. The determination of the latter was made possible by recording of spectra at sub-Doppler resolution, achieved by means of the Lamb-dip technique, and supporting the spectra......A combined microwave, infrared, and computational investigation of CHBrF2 is reported. For the vibrational ground state, measurements in the millimeter- and sub-millimeter-wave regions for (CHBrF2)-Br-79 and (CHBrF2)-Br-81 provided rotational and centrifugal-distortion constants up to the sextic...... parameters of the v(4) = 1 state were found to be close to those of the vibrational ground state, indicating that the v(4) band is essentially unaffected by perturbations....

  10. High spatial resolution infrared camera as ISS external experiment

    Science.gov (United States)

    Eckehard, Lorenz; Frerker, Hap; Fitch, Robert Alan

    High spatial resolution infrared camera as ISS external experiment for monitoring global climate changes uses ISS internal and external resources (eg. data storage). The optical experiment will consist of an infrared camera for monitoring global climate changes from the ISS. This technology was evaluated by the German small satellite mission BIRD and further developed in different ESA projects. Compared to BIRD the presended instrument uses proven sensor advanced technologies (ISS external) and ISS on board processing and storage capabili-ties (internal). The instrument will be equipped with a serial interfaces for TM/TC and several relay commands for the power supply. For data processing and storage a mass memory is re-quired. The access to actual attitude data is highly desired to produce geo referenced maps-if possible by an on board processing.

  11. Learning-based compressed sensing for infrared image super resolution

    Science.gov (United States)

    Zhao, Yao; Sui, Xiubao; Chen, Qian; Wu, Shaochi

    2016-05-01

    This paper presents an infrared image super-resolution method based on compressed sensing (CS). First, the reconstruction model under the CS framework is established and a Toeplitz matrix is selected as the sensing matrix. Compared with traditional learning-based methods, the proposed method uses a set of sub-dictionaries instead of two coupled dictionaries to recover high resolution (HR) images. And Toeplitz sensing matrix allows the proposed method time-efficient. Second, all training samples are divided into several feature spaces by using the proposed adaptive k-means classification method, which is more accurate than the standard k-means method. On the basis of this approach, a complex nonlinear mapping from the HR space to low resolution (LR) space can be converted into several compact linear mappings. Finally, the relationships between HR and LR image patches can be obtained by multi-sub-dictionaries and HR infrared images are reconstructed by the input LR images and multi-sub-dictionaries. The experimental results show that the proposed method is quantitatively and qualitatively more effective than other state-of-the-art methods.

  12. Fourier transform infrared emission spectra of atomic rubidium: g- and h-states

    Czech Academy of Sciences Publication Activity Database

    Civiš, Svatopluk; Ferus, Martin; Kubelík, Petr; Chernov, Vladislav E.; Zanozina, Ekaterina M.

    2012-01-01

    Roč. 45, č. 17 (2012), s. 175002 ISSN 0953-4075 R&D Projects: GA AV ČR IAAX00100903 Institutional support: RVO:61388955 Keywords : Fourier transform infrared emission spectra * atomic rubidium * physical chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.031, year: 2012

  13. Infrared and Raman spectra of uric acid and its 15N and D labelled compounds

    International Nuclear Information System (INIS)

    Majoube, Michel

    Infrared and Raman spectra of polycrystalline uric acid (2, 6, 8-trioxypurine) 1.3, 7 and 9- 15 N and deuterated analogues have been determined. Band shifts with 15 N substitution and with deuteration are discussed. An assignment of fundamental vibrations of uric acid is proposed from the comparison of the eight isotopically substituted analogues [fr

  14. 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

  15. Correlation of quality measurements to visible-near infrared spectra of pasteurized egg

    Science.gov (United States)

    A twelve week study was conducted on the egg albumen from both pasteurized and non-pasteurized shell eggs using visible-near infrared spectroscopy. Correlation of the chemical changes detected in the spectra to the measurement of Haugh units (measure of interior egg quality) was carried out using ch...

  16. Chemometric correlation of shelf life, quality measurements, and visible-near infrared spectra of pasteurized eggs

    Science.gov (United States)

    A twelve week study was conducted on the egg albumen from both pasteurized and non-pasteurized shell eggs using visible-near infrared spectroscopy. Correlation of the chemical changes detected in the spectra to the measurement of Haugh units (measure of interior egg quality) was carried out using pr...

  17. 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

  18. 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

  19. New indicator for optimal preprocessing and wavelength selection of near-infrared spectra

    NARCIS (Netherlands)

    Skibsted, E. T. S.; 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

  20. Sulfur Speciation of Crude Oils by Partial Least Squares Regression Modeling of Their Infrared Spectra

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Wagemans, R.W.P.; Blomberg, J.; Chaabani, H.; Soulimani, F.; Weckhuysen, B.M.

    2013-01-01

    Research has been carried out to determine the feasibility of partial least-squares regression (PLS) modeling of infrared (IR) spectra of crude oils as a tool for fast sulfur speciation. The study is a continuation of a previously developed method to predict long and short residue properties of

  1. Kinetic energy spectra, vertical resolution and dissipation in high-resolution atmospheric simulations.

    Science.gov (United States)

    Skamarock, W. C.

    2017-12-01

    We have performed week-long full-physics simulations with the MPAS global model at 15 km cell spacing using vertical mesh spacings of 800, 400, 200 and 100 meters in the mid-troposphere through the mid-stratosphere. We find that the horizontal kinetic energy spectra in the upper troposphere and stratosphere does not converge with increasing vertical resolution until we reach 200 meter level spacing. Examination of the solutions indicates that significant inertia-gravity waves are not vertically resolved at the lower vertical resolutions. Diagnostics from the simulations indicate that the primary kinetic energy dissipation results from the vertical mixing within the PBL parameterization and from the gravity-wave drag parameterization, with smaller but significant contributions from damping in the vertical transport scheme and from the horizontal filters in the dynamical core. Most of the kinetic energy dissipation in the free atmosphere occurs within breaking mid-latitude baroclinic waves. We will briefly review these results and their implications for atmospheric model configuration and for atmospheric dynamics, specifically that related to the dynamics associated with the mesoscale kinetic energy spectrum.

  2. Infrared and Raman spectra, DFT-calculations and spectral assignments of germacyclohexane

    Energy Technology Data Exchange (ETDEWEB)

    Aleksa, V., E-mail: valdemaras.aleksa@ff.vu.lt; Ozerenskis, D.; Pucetaite, M.; Sablinskas, V. [Faculty of Physics, Vilnius University, Sauletekio av. 9, block 3, Vilnius, LT-10222 (Lithuania); Cotter, C.; Guirgis, G. A. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States)

    2015-03-30

    Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15 kJ·mol{sup -1} higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.

  3. Diffuse reflectance infrared Fourier-Transform spectra of selected organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Harmon, S.H.; Caton, J.E.

    1982-05-01

    Diffuse reflectance infrared spectra of a variety of different organic compounds have been determined. Profiles of the spectra along with the location and relative intensity of the principal bands have been included for each compound studied. In addition both diffuse reflectance and transmittance infrared spectra were obtained for the same samples, and the spectral results were compared. Although some minor variations are observed between a diffuse reflectance spectrum and the corresponding transmittance spectrum, the diffuse reflectance is quite useful and may be a superior technique for the study of many samples because it possesses an inherently higher signal-to-noise response, requires less sample preparation and allows a very wide range of samples (solids, liquids of low volatility, neat sample, or sample diluted in a reflecting medium) to be studied under very similar conditions.

  4. Medium-resolution isaac newton telescope library of empirical spectra

    NARCIS (Netherlands)

    Sanchez-Blazquez, P.; Peletier, R. F.; Jimenez-Vicente, J.; Cardiel, N.; Cenarro, A. J.; Falcon-Barroso, J.; Gorgas, J.; Selam, S.; Vazdekis, A.

    2006-01-01

    A new stellar library developed for stellar population synthesis modelling is presented. The library consists of 985 stars spanning a large range in atmospheric parameters. The spectra were obtained at the 2.5-m Isaac Newton Telescope and cover the range lambda lambda 3525-7500 angstrom at 2.3

  5. THE COSMIC INFRARED BACKGROUND EXPERIMENT (CIBER): THE LOW RESOLUTION SPECTROMETER

    Energy Technology Data Exchange (ETDEWEB)

    Tsumura, K.; Arai, T.; Matsumoto, T.; Matsuura, S.; Murata, K. [Department of Space Astronomy and Astrophysics, Institute of Space and Astronoutical Science (ISAS), Japan Aerospace Exploration Agency (JAXA), Sagamihara, Kanagawa 252-5210 (Japan); Battle, J.; Bock, J. [Jet Propulsion Laboratory (JPL), National Aeronautics and Space Administration (NASA), Pasadena, CA 91109 (United States); Brown, S.; Lykke, K.; Smith, A. [Optical Technology Division, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899 (United States); Cooray, A. [Center for Cosmology, University of California, Irvine, Irvine, CA 92697 (United States); Hristov, V.; Levenson, L. R.; Mason, P. [Department of Astronomy, California Institute of Technology, Pasadena, CA 91125 (United States); Keating, B.; Renbarger, T. [Department of Physics, University of California, San Diego, San Diego, CA 92093 (United States); Kim, M. G. [Department of Physics and Astronomy, Seoul National University, Seoul 151-742 (Korea, Republic of); Lee, D. H.; Nam, U. W. [Korea Astronomy and Space Science Institute (KASI), Daejeon 305-348 (Korea, Republic of); Sullivan, I., E-mail: tsumura@ir.isas.jaxa.jp [Department of Physics, The University of Washington, Seattle, WA 98195 (United States); and others

    2013-08-15

    Absolute spectrophotometric measurements of diffuse radiation at 1 {mu}m to 2 {mu}m are crucial to our understanding of the radiative content of the universe from nucleosynthesis since the epoch of reionization, the composition and structure of the zodiacal dust cloud in our solar system, and the diffuse galactic light arising from starlight scattered by interstellar dust. The Low Resolution Spectrometer (LRS) on the rocket-borne Cosmic Infrared Background Experiment is a {lambda}/{Delta}{lambda} {approx} 15-30 absolute spectrophotometer designed to make precision measurements of the absolute near-infrared sky brightness between 0.75 {mu}m <{lambda} < 2.1 {mu}m. This paper presents the optical, mechanical, and electronic design of the LRS, as well as the ground testing, characterization, and calibration measurements undertaken before flight to verify its performance. The LRS is shown to work to specifications, achieving the necessary optical and sensitivity performance. We describe our understanding and control of sources of systematic error for absolute photometry of the near-infrared extragalactic background light.

  6. High spatial resolution observations of the T Tau system - II. Interferometry in the mid-infrared

    International Nuclear Information System (INIS)

    Ratzka, Thorsten

    2008-01-01

    Each time the resolution was improved, observations of the young low-mass star T Tau led to new insights. Initially classified as the prototype of low-mass pre-main-sequence stars, measurements with high resolution techniques in the near-infrared revealed the existence of a deeply embedded companion only 0.7 arcsec to the south. Later on, this companion itself has been resolved into two sources with a separation of only about 50 mas. We investigated both the optically bright northern component and the embedded southern binary with the MID-infrared Interferometric instrument (MIDI). The resulting visibilities of the northern component decrease with wavelength, independent of the baseline's position angle. This is a clear sign of the large face-on circumstellar disc. With a simultaneous fit of a radiative transfer model to both the interferometric results and the spectral energy distribution, the properties of this disc can be determined without the high degeneracy of fits to the spectral energy distribution alone. Since the visibilities of the southern binary are clearly dominated by the typical sinusoidal binary signal, we could for the first time in the mid-infrared derive separate spectra for both components together with a very precise relative position. This position is in excellent agreement with the orbit found from a fit to the near-infrared adaptive optics measurements. The orbit with its small periastron distance indicates tidally truncated discs, which are consistent with the interferometric measurements. The peculiar properties of the infrared companion can be explained by the model of an intermediate mass star extincted by an almost edge-on disc.

  7. An In-Depth Look At the Lunar Crater Copernicus: Exposed Mineralogy by High-Resolution Near-Infrared Spectroscopy

    OpenAIRE

    2011-01-01

    Abstract Highlights ?We present an in-depth study of Copernicus crater. ? First publication based on new NIR data from the SIR-2 mission to the Moon. ? New NIR spectral classification of surface materials within the crater. ? Highly detailed mapping of spectrally-prominent mineral species. Abstract Newly acquired, sequentially spaced, high resolution near-infrared spectra across the central section of crater Copernicus? interior have been analysed using a r...

  8. 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

    demonstrating the microbial succession taking place during the fermentation. Subsequently the DGGE spectra were correlated to the NIR spectra using Partial Least Squares regression models (PLS2). Correlations of 0.87 (bacterial derived DGGE spectra) and 0.81 (yeast derived DGGE spectra) were obtained indicating......Raw cocoa has an astringent, unpleasant taste and flavour, and has to be fermented, dried and roasted in order to obtain the characteristic cocoa flavour and taste. During the fermentation microbial activity outside the cocoa beans induces biochemical and physical changes inside the beans...... 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...

  9. THE NASA AMES POLYCYCLIC AROMATIC HYDROCARBON INFRARED SPECTROSCOPIC DATABASE: THE COMPUTED SPECTRA

    International Nuclear Information System (INIS)

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

    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 to test and refine the PAH hypothesis have been assembled into a spectroscopic database. This database now contains over 800 PAH spectra spanning 2-2000 μm (5000-5 cm -1 ). These data are now available on the World Wide Web at www.astrochem.org/pahdb. This paper presents an overview of the computational spectra in the database and the tools developed to analyze and interpret astronomical spectra using the database. A description of the online and offline user tools available on the Web site is also presented.

  10. Immersion Gratings for Infrared High-resolution Spectroscopy

    Science.gov (United States)

    Sarugaku, Yuki; Ikeda, Yuji; Kobayashi, Naoto; Kaji, Sayumi; Sukegawa, Takashi; Sugiyama, Shigeru; Nakagawa, Takao; Arasaki, Takayuki; Kondo, Sohei; Nakanishi, Kenshi; Yasui, Chikako; Kawakita, Hideyo

    2016-10-01

    High-resolution spectroscopy in the infrared wavelength range is essential for observations of minor isotopologues, such as HDO for water, and prebiotic organic molecules like hydrocarbons/P-bearing molecules because numerous vibrational molecular bands (including non-polar molecules) are located in this wavelength range. High spectral resolution enables us to detect weak lines without spectral line confusion. This technique has been widely used in planetary sciences, e.g., cometary coma (H2O, CO, and organic molecules), the martian atmosphere (CH4, CO2, H2O and HDO), and the upper atmosphere of gas giants (H3+ and organic molecules such as C2H6). Spectrographs with higher resolution (and higher sensitivity) still have a potential to provide a plenty of findings. However, because the size of spectrographs scales with the spectral resolution, it is difficult to realize it.Immersion grating (IG), which is a diffraction grating wherein the diffraction surface is immersed in a material with a high refractive index (n > 2), provides n times higher spectral resolution compared to a reflective grating of the same size. Because IG reduces the size of spectrograph to 1/n compared to the spectrograph with the same spectral resolution using a conventional reflective grating, it is widely acknowledged as a key optical device to realize compact spectrographs with high spectral resolution.Recently, we succeeded in fabricating a CdZnTe immersion grating with the theoretically predicted diffraction efficiency by machining process using an ultrahigh-precision five-axis processing machine developed by Canon Inc. Using the same technique, we completed a practical germanium (Ge) immersion grating with both a reflection coating on the grating surface and the an AR coating on the entrance surface. It is noteworthy that the wide wavelength range from 2 to 20 um can be covered by the two immersion gratings.In this paper, we present the performances and the applications of the immersion

  11. 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 ; Hunt and Rock 1989; Sepulcre-Cantó et al. 2006). 45 Retrieving leaf water content using remote sensing data, has been widely investigated in the 46 visible near infrared (VNIR) and shortwave infrared (SWIR) spectra (Thomas et al. 1971; 47 Danson et..., USA: NASA / GSFC 400 Savitzky, A., & Golay, M.J.E. (1964). Smoothing and differentiation of data by simplified Least 401 squares procedures. Analytical Chemistry, 36, 1627-1639 402 Sepulcre-Cantó, G., Zarco-Tejada, P.J., Jiménez-Muñoz, J.C., Sobrino...

  12. Infrared spectra of complex organic molecules in astronomically relevant ice matrices. I. Acetaldehyde, ethanol, and dimethyl ether

    Science.gov (United States)

    Terwisscha van Scheltinga, J.; Ligterink, N. F. W.; Boogert, A. C. A.; van Dishoeck, E. F.; Linnartz, H.

    2018-03-01

    Context. The number of identified complex organic molecules (COMs) in inter- and circumstellar gas-phase environments is steadily increasing. Recent laboratory studies show that many such species form on icy dust grains. At present only smaller molecular species have been directly identified in space in the solid state. Accurate spectroscopic laboratory data of frozen COMs, embedded in ice matrices containing ingredients related to their formation scheme, are still largely lacking. Aim. This work provides infrared reference spectra of acetaldehyde (CH3CHO), ethanol (CH3CH2OH), and dimethyl ether (CH3OCH3) recorded in a variety of ice environments and for astronomically relevant temperatures, as needed to guide or interpret astronomical observations, specifically for upcoming James Webb Space Telescope observations. Methods: Fourier transform transmission spectroscopy (500-4000 cm-1/20-2.5 μm, 1.0 cm-1 resolution) was used to investigate solid acetaldehyde, ethanol and dimethyl ether, pure or mixed with water, CO, methanol, or CO:methanol. These species were deposited on a cryogenically cooled infrared transmissive window at 15 K. A heating ramp was applied, during which IR spectra were recorded until all ice constituents were thermally desorbed. Results: We present a large number of reference spectra that can be compared with astronomical data. Accurate band positions and band widths are provided for the studied ice mixtures and temperatures. Special efforts have been put into those bands of each molecule that are best suited for identification. For acetaldehyde the 7.427 and 5.803 μm bands are recommended, for ethanol the 11.36 and 7.240 μm bands are good candidates, and for dimethyl ether bands at 9.141 and 8.011 μm can be used. All spectra are publicly available in the Leiden Database for Ice.

  13. Simulation of attenuated total reflection infrared absorbance spectra: applications to automotive clear coat forensic analysis.

    Science.gov (United States)

    Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Nishikida, Koichi; Campbell, Jay

    2014-01-01

    Attenuated total reflection (ATR) is a widely used sampling technique in infrared (IR) spectroscopy because minimal sample preparation is required. Since the penetration depth of the ATR analysis beam is quite shallow, the outer layers of a laminate or multilayered paint sample can be preferentially analyzed with the entire sample intact. For this reason, forensic laboratories are taking advantage of ATR to collect IR spectra of automotive paint systems that may consist of three or more layers. However, the IR spectrum of a paint sample obtained by ATR will exhibit distortions, e.g., band broadening and lower relative intensities at higher wavenumbers, compared with its transmission counterpart. This hinders library searching because most library spectra are measured in transmission mode. Furthermore, the angle of incidence for the internal reflection element, the refractive index of the clear coat, and surface contamination due to inorganic contaminants can profoundly influence the quality of the ATR spectrum obtained for automotive paints. A correction algorithm to allow ATR spectra to be searched using IR transmission spectra of the paint data query (PDQ) automotive database is presented. The proposed correction algorithm to convert transmission spectra from the PDQ library to ATR spectra is able to address distortion issues such as the relative intensities and broadening of the bands, and the introduction of wavelength shifts at lower frequencies, which prevent library searching of ATR spectra using archived IR transmission data.

  14. The impact of clustering and angular resolution on far-infrared and millimeter continuum observations

    Science.gov (United States)

    Béthermin, Matthieu; Wu, Hao-Yi; Lagache, Guilaine; Davidzon, Iary; Ponthieu, Nicolas; Cousin, Morgane; Wang, Lingyu; Doré, Olivier; Daddi, Emanuele; Lapi, Andrea

    2017-11-01

    Follow-up observations at high-angular resolution of bright submillimeter galaxies selected from deep extragalactic surveys have shown that the single-dish sources are comprised of a blend of several galaxies. Consequently, number counts derived from low- and high-angular-resolution observations are in tension. This demonstrates the importance of resolution effects at these wavelengths and the need for realistic simulations to explore them. We built a new 2 deg2 simulation of the extragalactic sky from the far-infrared to the submillimeter. It is based on an updated version of the 2SFM (two star-formation modes) galaxy evolution model. Using global galaxy properties generated by this model, we used an abundance-matching technique to populate a dark-matter lightcone and thus simulate the clustering. We produced maps from this simulation and extracted the sources, and we show that the limited angular resolution of single-dish instruments has a strong impact on (sub)millimeter continuum observations. Taking into account these resolution effects, we are reproducing a large set of observables, as number counts and their evolution with redshift and cosmic infrared background power spectra. Our simulation consistently describes the number counts from single-dish telescopes and interferometers. In particular, at 350 and 500 μm, we find that the number counts measured by Herschel between 5 and 50 mJy are biased towards high values by a factor 2, and that the redshift distributions are biased towards low redshifts. We also show that the clustering has an important impact on the Herschel pixel histogram used to derive number counts from P(D) analysis. We find that the brightest galaxy in the beam of a 500 μm Herschel source contributes on average to only 60% of the Herschel flux density, but that this number will rise to 95% for future millimeter surveys on 30 m-class telescopes (e.g., NIKA2 at IRAM). Finally, we show that the large number density of red Herschel sources

  15. Modeling midwave infrared muzzle flash spectra from unsuppressed and flash-suppressed large caliber munitions

    Science.gov (United States)

    Steward, Bryan J.; Perram, Glen P.; Gross, Kevin C.

    2012-07-01

    Time-resolved infrared spectra of firings from a 152 mm howitzer were acquired over an 1800-6000 cm-1 spectral range using a Fourier-transform spectrometer. The instrument collected primarily at 32 cm-1 spectral and 100 Hz temporal resolutions. Munitions included unsuppressed and chemically flash suppressed propellants. Secondary combustion occurred with unsuppressed propellants resulting in flash emissions lasting ˜100 ms and dominated by H2O and CO2 spectral structure. Non-combusting plume emissions were one-tenth as intense and approached background levels within 20-40 ms. A low-dimensional phenomenological model was used to reduce the data to temperatures, soot absorbances, and column densities of H2O, CO2, CH4, and CO. The combusting plumes exhibit peak temperatures of ˜1400 K, areas of greater than 32 m2, low soot emissivity of ˜0.04, with nearly all the CO converted to CO2. The non-combusting plumes exhibit lower temperatures of ˜1000 K, areas of ˜5 m2, soot emissivity of greater than 0.38 and CO as the primary product. Maximum fit residual relative to peak intensity are 14% and 8.9% for combusting and non-combusting plumes, respectively. The model was generalized to account for turbulence-induced variations in the muzzle plumes. Distributions of temperature and concentration in 1-2 spatial regions demonstrate a reduction in maximum residuals by 40%. A two-region model of combusting plumes provides a plausible interpretation as a ˜1550 K, optically thick plume core and ˜2550 K, thin, surface-layer flame-front. Temperature rate of change was used to characterize timescales and energy release for plume emissions. Heat of combustion was estimated to be ˜5 MJ/kg.

  16. Resolution and Assignment of Differential Ion Mobility Spectra of Sarcosine and Isomers

    Science.gov (United States)

    Berthias, Francis; Maatoug, Belkis; Glish, Gary L.; Moussa, Fathi; Maitre, Philippe

    2018-02-01

    Due to their central role in biochemical processes, fast separation and identification of amino acids (AA) is of importance in many areas of the biomedical field including the diagnosis and monitoring of inborn errors of metabolism and biomarker discovery. Due to the large number of AA together with their isomers and isobars, common methods of AA analysis are tedious and time-consuming because they include a chromatographic separation step requiring pre- or post-column derivatization. Here, we propose a rapid method of separation and identification of sarcosine, a biomarker candidate of prostate cancer, from isomers using differential ion mobility spectrometry (DIMS) interfaced with a tandem mass spectrometer (MS/MS) instrument. Baseline separation of protonated sarcosine from α- and β-alanine isomers can be easily achieved. Identification of DIMS peak is performed using an isomer-specific activation mode where DIMS- and mass-selected ions are irradiated at selected wavenumbers allowing for the specific fragmentation via an infrared multiple photon dissociation (IRMPD) process. Two orthogonal methods to MS/MS are thus added, where the MS/MS(IRMPD) is nothing but an isomer-specific multiple reaction monitoring (MRM) method. The identification relies on the comparison of DIMS-MS/MS(IRMPD) chromatograms recorded at different wavenumbers. Based on the comparison of IR spectra of the three isomers, it is shown that specific depletion of the two protonated α- and β-alanine can be achieved, thus allowing for clear identification of the sarcosine peak. It is also demonstrated that DIMS-MS/MS(IRMPD) spectra in the carboxylic C=O stretching region allow for the resolution of overlapping DIMS peaks. [Figure not available: see fulltext.

  17. VO-compliant libraries of high resolution spectra of cool stars

    Science.gov (United States)

    Montes, D.

    2008-10-01

    In this contribution we describe a Virtual Observatory (VO) compliant version of the libraries of high resolution spectra of cool stars described by Montes et al. (1997; 1998; and 1999). Since their publication the fully reduced spectra in FITS format have been available via ftp and in the World Wide Web. However, in the VO all the spectra will be accessible using a common web interface following the standards of the International Virtual Observatory Alliance (IVOA). These libraries include F, G, K and M field stars, from dwarfs to giants. The spectral coverage is from 3800 to 10000 Å, with spectral resolution ranging from 0.09 to 3.0 Å.

  18. X-ray spectra of PG quasars. I. The continuum from X-rays to infrared

    International Nuclear Information System (INIS)

    Elvis, M.; Green, R.F.; Bechtold, J.; Schmidt, M.; Neugebauer, G.; Kitt Peak National Observatory, Tucson, AZ; Steward Observatory, Tucson, AZ; Palomar Observatory, Pasadena, CA)

    1986-01-01

    Einstein IPC X-ray spectra for a sample of eight optically selected quasars from the Palomar Bright Quasar survey are presented. The quasars have a mean power law energy slope which in five individual cases is inconsistent with the value found in hard X-ray selection criterion rather than luminosity, redshift, or U-B color. New IUE and optical continuum spectra and infrared photometry are presented for these quasars. The data are combined into log vf(v) and log v distributions which support the decomposition of the overall quasar spectrum into a power law plus a superposed optical-UV big bump which may be due to an accretion disk. At least six of the quasars have vf(v)s which are roughly constant between their infrared and X-ray power laws, suggesting a strong link between the two regions. 104 references

  19. Far-infrared spectra of polycrystalline Ba2YCu3O/sub 9-//sub δ/

    International Nuclear Information System (INIS)

    Thomas, G.A.; Ng, H.K.; Millis, A.J.; Bhatt, R.N.; Cava, R.J.; Rietman, E.A.; Johnson, D.W. Jr.; Espinosa, G.P.; Vandenberg, J.M.

    1987-01-01

    We present far-infrared reflectivity spectra of seven samples of ceramic superconductors in the Ba-Y-Cu-O system with transition temperatures near 93 K. We find superconducting gap structures on the basis of which we estimate the ratio of twice the average gap to the transition temperature to be consistent with 3.5, but possibly higher. Questions of normal-state characterization preclude a definitive analysis

  20. 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.

  1. THE SPITZER INFRARED NEARBY GALAXIES SURVEY: A HIGH-RESOLUTION SPECTROSCOPY ANTHOLOGY

    International Nuclear Information System (INIS)

    Dale, D. A.; Schlawin, E. A.; Cohen, S. A.; Johnson, L. C.; Staudaher, S.; Smith, J. D. T.; Armus, L.; Helou, G.; Jarrett, T. H.; Murphy, E. J.; Sheth, K.; Buckalew, B. A.; Moustakas, J.; Roussel, H.; Bot, C.; Calzetti, D.; Engelbracht, C. W.; Gordon, K. D.; Hollenbach, D. J.; Kennicutt, R. C.

    2009-01-01

    High-resolution mid-infrared spectra are presented for 155 nuclear and extranuclear regions from the Spitzer Infrared Nearby Galaxies Survey (SINGS). The fluxes for nine atomic forbidden and three molecular hydrogen mid-infrared emission lines are also provided, along with upper limits in key lines for infrared-faint targets. The SINGS sample shows a wide range in the ratio of [S III] 18.71 μm/[S III] 33.48 μm, but the average ratio of the ensemble indicates a typical interstellar electron density of 300-400 cm -3 on ∼23'' x 15'' scales and 500-600 cm -3 using ∼11'' x 9'' apertures, independent of whether the region probed is a star-forming nuclear, a star-forming extranuclear, or an active galactic nuclei (AGN) environment. Evidence is provided that variations in gas-phase metallicity play an important role in driving variations in radiation field hardness, as indicated by [Ne III] 15.56 μm/[Ne II] 12.81 μm, for regions powered by star formation. Conversely, the radiation hardness for galaxy nuclei powered by accretion around a massive black hole is independent of metal abundance. Furthermore, for metal-rich environments AGN are distinguishable from star-forming regions by significantly larger [Ne III] 15.56 μm/[Ne II] 12.81 μm ratios. Finally, [Fe II] 25.99 μm/[Ne II] 12.81 μm versus [Si II] 34.82 μm/[S III] 33.48 μm also provides an empirical method for discerning AGN from normal star-forming sources. However, similar to [Ne III] 15.56 μm/[Ne II] 12.81 μm, these mid-infrared line ratios lose their AGN/star-formation diagnostic powers for very low metallicity star-forming systems with hard radiation fields.

  2. Emission Lines in the Near-infrared Spectra of the Infrared Quintuplet Stars in the Galactic Center

    Energy Technology Data Exchange (ETDEWEB)

    Najarro, F. [Departamento de Astrofísica, Centro de Astrobiología (CSIC-INTA), Ctra. Torrejón a Ajalvir km 4, E-28850 Torrejón de Ardoz (Spain); Geballe, T. R. [Gemini Observatory, 670 North A’ohoku Place, Hilo, HI 96720 (United States); Figer, D. F. [Center for Detectors, Rochester Institute of Technology, 74 Lomb Memorial Drive, Rochester, NY 14623 (United States); Fuente, D. de la [Instituto de Astronomía, Unidad Académica en Ensenada, Universidad Nacional Autónoma de México, Ensenada 22860, México (Mexico)

    2017-08-20

    We report the detection of a number of emission lines in the 1.0–2.4 μ m spectra of four of the five bright-infrared dust-embedded stars at the center of the Galactic center’s (GC) Quintuplet Cluster. Spectroscopy of the central stars of these objects is hampered not only by the large interstellar extinction that obscures all of the objects in the GC, but also by the large amounts of warm circumstellar dust surrounding each of the five stars. The pinwheel morphologies of the dust observed previously around two of them are indicative of Wolf–Rayet colliding wind binaries; however, infrared spectra of each of the five have until now revealed only dust continua steeply rising to long wavelengths and absorption lines and bands from interstellar gas and dust. The emission lines detected, from ionized carbon and from helium, are broad and confirm that the objects are dusty late-type carbon Wolf–Rayet stars.

  3. Assessment of modern spectral analysis methods to improve wavenumber resolution of F-K spectra

    International Nuclear Information System (INIS)

    Shirley, T.E.; Laster, S.J.; Meek, R.A.

    1987-01-01

    The improvement in wavenumber spectra obtained by using high resolution spectral estimators is examined. Three modern spectral estimators were tested, namely the Autoregressive/Maximum Entropy (AR/ME) method, the Extended Prony method, and an eigenstructure method. They were combined with the conventional Fourier method by first transforming each trace with a Fast Fourier Transform (FFT). A high resolution spectral estimator was applied to the resulting complex spatial sequence for each frequency. The collection of wavenumber spectra thus computed comprises a hybrid f-k spectrum with high wavenumber resolution and less spectral ringing. Synthetic and real data records containing 25 traces were analyzed by using the hybrid f-k method. The results show an FFT-AR/ME f-k spectrum has noticeably better wavenumber resolution and more spectral dynamic range than conventional spectra when the number of channels is small. The observed improvement suggests the hybrid technique is potentially valuable in seismic data analysis

  4. Interrelationship of crystal structure, infrared spectra and physicochemical properties of perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Bazuev, G V; Shveikin, G P [AN SSSR, Sverdlovsk. Inst. Khimii

    1975-12-01

    In the range 400-800 cm/sup -1/ a study has been made of infrared absorption spectra of perowskites ABO/sub 3/, where A is a rare-earth element or yttrium, B is Ti or V. A common feature of the infrared absorption spectra of perowskites ABO/sub 3/ is the presence of two intensive wide bands in the range 400-700 cm/sup -1/ one of which (low-frequency) is splitted into two or three components. The spectrum of LaTiO/sub 3/ is distinguished from spectra of other compounds. In the range measured this compound is non-transparent for electromagnetic radiation. On the basis of determination of temperature dependences of the electric resistance it is found that LaTiO/sub 3/ has metallic conductivity unlike other perowskites studied which are semiconductors. The spectrum of EuTiO/sub 3/ also differs from other spectra. It is close in its structure and position of bands to the spectrum of cubic perowskite, SrTiO/sub 3/. The splitting of the low-frequency band into two and in the case of TbVO/sub 3/ into three components is caused by deformation of crystal structures of these compounds. A direct dependence between the value of splitting and the deformation degree is observed.

  5. FBRDLR: Fast blind reconstruction approach with dictionary learning regularization for infrared microscopy spectra

    Science.gov (United States)

    Liu, Tingting; Liu, Hai; Chen, Zengzhao; Chen, Yingying; Wang, Shengming; Liu, Zhi; Zhang, Hao

    2018-05-01

    Infrared (IR) spectra are the fingerprints of the molecules, and the spectral band location closely relates to the structure of a molecule. Thus, specimen identification can be performed based on IR spectroscopy. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances. In this paper, we propose a fast blind reconstruction approach for IR spectra, which is based on sparse and redundant representations over a dictionary. The proposed method recovers the spectrum with the discrete wavelet transform dictionary on its content. The experimental results demonstrate that the proposed method is superior because of the better performance when compared with other state-of-the-art methods. The method the authors used remove the instrument aging issue to a large extent, thus leading the reconstruction IR spectra a more convenient tool for extracting features of an unknown material and interpreting it.

  6. A consensus successive projections algorithm--multiple linear regression method for analyzing near infrared spectra.

    Science.gov (United States)

    Liu, Ke; Chen, Xiaojing; Li, Limin; Chen, Huiling; Ruan, Xiukai; Liu, Wenbin

    2015-02-09

    The successive projections algorithm (SPA) is widely used to select variables for multiple linear regression (MLR) modeling. However, SPA used only once may not obtain all the useful information of the full spectra, because the number of selected variables cannot exceed the number of calibration samples in the SPA algorithm. Therefore, the SPA-MLR method risks the loss of useful information. To make a full use of the useful information in the spectra, a new method named "consensus SPA-MLR" (C-SPA-MLR) is proposed herein. This method is the combination of consensus strategy and SPA-MLR method. In the C-SPA-MLR method, SPA-MLR is used to construct member models with different subsets of variables, which are selected from the remaining variables iteratively. A consensus prediction is obtained by combining the predictions of the member models. The proposed method is evaluated by analyzing the near infrared (NIR) spectra of corn and diesel. The results of C-SPA-MLR method showed a better prediction performance compared with the SPA-MLR and full-spectra PLS methods. Moreover, these results could serve as a reference for combination the consensus strategy and other variable selection methods when analyzing NIR spectra and other spectroscopic techniques. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Combined use of infrared and Raman spectra in the characterization of orthoclase under various hydrostatic pressures.

    Science.gov (United States)

    Liu, Rui; Wang, Zhi-Hua; Xu, Qiang; Yu, Na; Cao, Miao-Cong

    2014-02-01

    Colorless and pink orthoclase from Balikun granite body, East Zhunger in Xinjiang, served as the samples for the research on hydrostatic pressure experiment. The in-situ hydrostatic pressure test for orthoclases was conducted at the room temperature and pressures from 100 to 600 MPa using cubic zirconia anvil cell, with quartz as pressure gauge. The water located in the orthoclases for the conditions of different hydrostatic pressures was characterized through the methods of Fourier transform infrared (FTIR) and Raman spectra. The results showed that there was a linear correlation between the shifting of Raman bands and hydrostatic pressure applied to the feldspar. All of vibration peaks of M-O structural groups in orthoclases, the bending vibration peaks of Si(Al(IV))-O-Si bond and tetrahedron groups of [SiO4] in Raman spectra shifted toward the higher frequency regularly, the drift distance is 2, 2.19 and less than 2 cm(-1) respectively. The spectra of FTIR suggested that there was more water in colorless orthoclases than the pink one under certain conditions of hydrostatic pressure. The intensity and integral area centered at 3420 cm(-1) in FTIR spectra increased with the rising of hydrostatic pressure. The integral area for colorless and pink feldspar in FTIR spectra rose from 120, 1383 cm(-1) under normal pressure to 1570, 2001 cm(-1) at 600 MPa respectively. The experimental results might indicate that the water in the earth crust could enter the orthoclases in certain condition of the aqueous confining pressure.

  8. Skew Projection of Echo-Detected EPR Spectra for Increased Sensitivity and Resolution

    Science.gov (United States)

    Bowman, Michael K.; Krzyaniak, Matthew D.; Cruce, Alex A.; Weber, Ralph T.

    2013-01-01

    The measurement of EPR spectra during pulsed EPR experiments is commonly accomplished by recording the integral of the electron spin echo as the applied magnetic field is stepped through the spectrum. This approach to echo-detected EPR spectral measurement (ED-EPR) limits sensitivity and spectral resolution and can cause gross distortions in the resulting spectra because some of the information present in the electron spin echo is discarded in such measurements. However, Fourier Transformation of echo shapes measured at a series of magnetic field values followed by skew projection onto either a magnetic field or resonance frequency axis can increase both spectral resolution and sensitivity without the need to trade one against the other. Examples of skew-projected spectra with single crystals, glasses and powders show resolution improvements as large as a factor of seven with sensitivity increases of as much as a factor of five. PMID:23644351

  9. ELM: an Algorithm to Estimate the Alpha Abundance from Low-resolution Spectra

    Science.gov (United States)

    Bu, Yude; Zhao, Gang; Pan, Jingchang; Bharat Kumar, Yerra

    2016-01-01

    We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSS spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods.

  10. ELM: AN ALGORITHM TO ESTIMATE THE ALPHA ABUNDANCE FROM LOW-RESOLUTION SPECTRA

    International Nuclear Information System (INIS)

    Bu, Yude; Zhao, Gang; Kumar, Yerra Bharat; Pan, Jingchang

    2016-01-01

    We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSS spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods

  11. ELM: AN ALGORITHM TO ESTIMATE THE ALPHA ABUNDANCE FROM LOW-RESOLUTION SPECTRA

    Energy Technology Data Exchange (ETDEWEB)

    Bu, Yude [School of Mathematics and Statistics, Shandong University, Weihai, 264209, Shandong (China); Zhao, Gang; Kumar, Yerra Bharat [Key Laboratory for Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Pan, Jingchang, E-mail: ydbu@bao.ac.cn, E-mail: gzhao@nao.cas.cn [School of Mechanical, Electrical and Information Engineering, Shandong University, Weihai, 264209, Shandong (China)

    2016-01-20

    We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSS spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods.

  12. Thermal Infrared Spectra of a Suite of Forsterite Samples and Ab-initio Modelling of theirs Spectra

    Science.gov (United States)

    Maturilli, A.; Stangarone, C.; Helbert, J.; Tribaudino, M.; Prencipe, M.

    2017-12-01

    Forsterite is the dominating component in olivine, a major constituent in ultrafemic rocks, as well as planetary bodies. Messenger X-ray spectrometer has shown that Mg-rich silicate minerals, such as enstatite and forsterite, dominate Mercury's surface (Weider et al 2012). A careful and detailed acquaintance with the forsterite spectral features and their dependence wrt environmental conditions on Mercury is needed to interpret the remote sensing data from previous and forthcoming missions. We propose an experimental vs calculation approach to reproduce and describe the spectral features of forsterite. TIR emissivity measurements are performed by the Planetary Spectroscopy Laboratory (PSL) of DLR. PSL offers the unique capability to measure the emissivity of samples at temperature up to 1000K under vacuum conditions. TIR emissivity and reflectance measurements are performed on 11 olivine samples having a different composition within the forsterite-fayalite series. When available, the sample has been measured in 2 different grain sizes (chameleon-like effects of Mercury surface already observed (Helbert et al. 2013), this study wants to point out the main spectral features due to the composition and temperature. Our results are used to create a theoretical background to interpret the high temperature infrared emissivity spectra from MERTIS onboard the ESA BepiColombo mission to Mercury (Helbert et al. 2010).

  13. Infrared Spectra and Band Strengths of CH3SH, an Interstellar Molecule

    Science.gov (United States)

    Hudson, R. L.

    2016-01-01

    Three solid phases of CH3SH (methanethiol or methyl mercaptan) have been prepared and their mid-infrared spectra recorded at 10-110 degrees Kelvin, with an emphasis on the 17-100 degrees Kelvin region. Refractive indices have been measured at two temperatures and used to estimate ice densities and infrared band strengths. Vapor pressures for the two crystalline phases of CH3SH at 110 degrees Kelvin are estimated. The behavior of amorphous CH3SH on warming is presented and discussed in terms of Ostwald's step rule. Comparisons to CH3OH under similar conditions are made, and some inconsistencies and ambiguities in the CH3SH literature are examined and corrected.

  14. 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.

  15. Mid-infrared spectra of cometary dust: the evasion of its silicate mineralogy

    Science.gov (United States)

    Kimura, H.; Chigai, T.; Yamamoto, T.

    2008-04-01

    Infrared spectra of dust in cometary comae provide a way to identify its silicate constituents, and this is crucial for correctly understanding the condition under which our planetary system is formed. Recent studies assign a newly detected peak at a wavelength of 9.3 μm to pyroxenes and regard them as the most abundant silicate minerals in comets. Here we dispense with this pyroxene hypothesis to numerically reproduce the infrared features of cometary dust in the framework of our interstellar dust models. Presolar interstellar dust in a comet is modeled as fluffy aggregates consisting of submicrometer-sized organic grains with an amorphous-silicate core that undergoes nonthermal crystallization in a coma. We assert that forsterite (Mg2SiO4) is the carrier of all the observed features, including the 9.3 μm peak and that the major phase of iron is sulfides rather than iron-rich silicates.

  16. Infrared dispersion analysis and Raman scattering spectra of taurine single crystals

    Science.gov (United States)

    Moreira, Roberto L.; Lobo, Ricardo P. S. M.; Dias, Anderson

    2018-01-01

    A comprehensive set of optical vibrational modes of monoclinic taurine crystals was determined by Raman scattering, and infrared reflectivity and transmission spectroscopies. By using appropriate scattering/reflection geometries, the vibrational modes were resolved by polarization and the most relevant modes of the crystal could be assigned. In particular, we were able to review the symmetry of the gerade modes and to resolve ambiguities in the literature. Owing to the non-orthogonal character of Bu modes in monoclinic crystals (lying on the optic axial plane), we carried out a generalized Lorentz dispersion analysis consisting of simultaneous adjust of infrared-reflectivity spectra at various light polarization angles. The Au modes (parallel to the C2-axis) were treated within the classical Lorentz model. The behavior of off-diagonal and diagonal terms of the complex dielectric tensors and the presence of anomalous dispersion were discussed as consequences of the low symmetry of the crystal.

  17. 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.

  18. 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.

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

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W. Jr.; Ricca, Alessandra

    2013-01-01

    The loss of one hydrogen from C 96 H 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

  20. Achromatic triplet and athermalized lens assembly for both midwave and longwave infrared spectra

    Science.gov (United States)

    Kuo, Chih-Wei

    2014-02-01

    Analytic solutions for finding the achromatic triplet in the midwave and longwave infrared spectra simultaneously are explored. The relationship between the combination of promising refractive materials and the system's optical power is also formulated. The principles for stabilizing the effective focal length of an air-spaced lens group with respect to temperature are explored, and the thermal properties of the optical component and mechanical elements mutually counterbalanced. An optical design based on these achromatic and athermal theories is demonstrated, and the image quality of the lens assembly seems to approach the diffractive limitation.

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

    International Nuclear Information System (INIS)

    Liu, Jian; Zhang, Zhijun

    2016-01-01

    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

  2. A high-resolution atlas of composite Sloan Digital Sky Survey galaxy spectra

    Science.gov (United States)

    Dobos, László; Csabai, István.; Yip, Ching-Wa; Budavári, Tamás.; Wild, Vivienne; Szalay, Alexander S.

    2012-02-01

    In this work we present an atlas of composite spectra of galaxies based on the data of the Sloan Digital Sky Survey Data Release 7 (SDSS DR7). Galaxies are classified by colour, nuclear activity and star formation activity to calculate average spectra of high signal-to-noise ratio (S/N) and resolution (? at Δλ= 1 Å), using an algorithm that is robust against outliers. Besides composite spectra, we also compute the first five principal components of the distributions in each galaxy class to characterize the nature of variations of individual spectra around the averages. The continua of the composite spectra are fitted with BC03 stellar population synthesis models to extend the wavelength coverage beyond the coverage of the SDSS spectrographs. Common derived parameters of the composites are also calculated: integrated colours in the most popular filter systems, line-strength measurements and continuum absorption indices (including Lick indices). These derived parameters are compared with the distributions of parameters of individual galaxies, and it is shown on many examples that the composites of the atlas cover much of the parameter space spanned by SDSS galaxies. By co-adding thousands of spectra, a total integration time of several months can be reached, which results in extremely low noise composites. The variations in redshift not only allow for extending the spectral coverage bluewards to the original wavelength limit of the SDSS spectrographs, but also make higher spectral resolution achievable. The composite spectrum atlas is available online at .

  3. INFRARED HIGH-RESOLUTION INTEGRATED LIGHT SPECTRAL ANALYSES OF M31 GLOBULAR CLUSTERS FROM APOGEE

    Energy Technology Data Exchange (ETDEWEB)

    Sakari, Charli M. [Department of Astronomy, University of Washington, Seattle WA 98195-1580 (United States); Shetrone, Matthew D. [McDonald Observatory, University of Texas at Austin, HC75 Box 1337-MCD, Fort Davis, TX 79734 (United States); Schiavon, Ricardo P. [Gemini Observatory, 670 N. A’Ohoku Place, Hilo, HI 96720 (United States); Bizyaev, Dmitry; Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM, 88349-0059 (United States); Prieto, Carlos Allende; García-Hernández, Domingo Aníbal [Instituto de Astrofísica de Canarias (IAC), Va Lactea s/n, E-38205 La Laguna, Tenerife (Spain); Beers, Timothy C. [Department of Physics and JINA Center for the Evolution of the Elements, University of Notre Dame, Notre Dame, IN 46556 (United States); Caldwell, Nelson [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Lucatello, Sara [INAF Osservatorio Astronomico di Padova, Vicolo dellOsservatorio 5, I-35122 Padova (Italy); Majewski, Steven; O’Connell, Robert W. [Dept. of Astronomy, University of Virginia, Charlottesville, VA 22904-4325 (United States); Strader, Jay, E-mail: sakaricm@u.washington.edu [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

    2016-10-01

    Chemical abundances are presented for 25 M31 globular clusters (GCs), based on moderately high resolution ( R = 22,500) H -band integrated light (IL) spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE). Infrared (IR) spectra offer lines from new elements, lines of different strengths, and lines at higher excitation potentials compared to the optical. Integrated abundances of C, N, and O are derived from CO, CN, and OH molecular features, while Fe, Na, Mg, Al, Si, K, Ca, and Ti abundances are derived from atomic features. These abundances are compared to previous results from the optical, demonstrating the validity and value of IR IL analyses. The CNO abundances are consistent with typical tip of the red giant branch stellar abundances but are systematically offset from optical Lick index abundances. With a few exceptions, the other abundances agree between the optical and the IR within the 1 σ uncertainties. The first integrated K abundances are also presented and demonstrate that K tracks the α elements. The combination of IR and optical abundances allows better determinations of GC properties and enables probes of the multiple populations in extragalactic GCs. In particular, the integrated effects of the Na/O anticorrelation can be directly examined for the first time.

  4. Temperature evaluation of UF6 and cluster detection in nozzle expansion using low-resolution infrared absorption spectroscopy

    International Nuclear Information System (INIS)

    Sbampato, M.E.; Antunes, L.M.D.; Miranda, S.F.; Sena, S.C.; Santos, A.M.

    1998-01-01

    The continuous supersonic expansion of pure gaseous UF 6 and mixtures of UF 6 with argon and nitrogen through a bidimensional nozzle was studied using low-resolution infrared spectroscopy in the ν 3 absorption band region. The experiments were carried out in order to calculate the molecular temperature of the beam and also to verify cluster formation in the expansion. The molecular beam temperature evaluation was based on the measurements of the low-resolution bandwidth, which were compared to simulated spectra results. The temperatures were also evaluated using the measured pressure at the end of the nozzle by a Pitot tube. In the conditions where no cluster formation was observed the calculated theoretical temperatures using an equilibrium expansion model are in good agreement with the data obtained through the analysis of the experimental spectra and through the Pitot tube pressure measurement. Cluster formation was observed for temperatures below about 120 K. In these conditions the infrared spectra showed shoulders in the region above 630 cm -1 and a shoulder or band between 616 and 600 cm -1 . (orig.)

  5. Preparation and infrared spectra of differently deuterated tetramethyl-derivatives of the IV. main group

    International Nuclear Information System (INIS)

    Biedermann, S.

    1972-01-01

    19 different deuterated tetramethyl derivates of the type (CH 3 )sub(4-n)M(CH 3 )sub(n) of C, Si, Ge, Sn and Pb were prepared. Gas cuvettes with polyethylene, NaCl and KBr windows were used to absorb the infra-red spectra, the IR equipment Beckman IR 11 and IR 12 were used. The infra-red spectra of the above mentioned compounds were indicated from 33 to 4,000 cm -1 , the ground, upper and combination vibrations assigned, the PR separations of the partly well resolved rotation-vibration outlines determined and were compared with the calculated PR separations. The revision of the correlations performed by Graham for γsub(s)CH 3 and γsub(as)CH 3 in the race of vibration F 2 with Sn(CH 3 ) 4 and Pb(CH 3 ) 4 and the proposed one with C(CH 3 ) 4 , Si(CH 3 ) 4 and Ge(CH 3 ) 4 could be disproved by the new experimental results. (FW) [de

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

    Energy Technology Data Exchange (ETDEWEB)

    Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016 (India)

    2016-03-21

    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, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (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{sup −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){sub 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.

  7. Modelling telluric line spectra in the optical and infrared with an application to VLT/X-Shooter spectra

    Science.gov (United States)

    Rudolf, N.; Günther, H. M.; Schneider, P. C.; Schmitt, J. H. M. M.

    2016-01-01

    Context. 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. Aims: 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. Methods: 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. Results: We remove telluric absorption from both continuum regions and emission lines without systematic residuals for most of the processable spectral range; however, our method increases the statistical errors. The errors of the corrected spectrum typically increase by 10% for S/N ~ 10 and by a factor of two for high-quality data (S/N ~ 100), I.e. the method is accurate on the percent level. Conclusions: Modelling telluric absorption can be an alternative to the observation of standard stars for removing telluric contamination. Based on observations collected at the European Southern Observatory, Paranal, Chile, 085.C-0764(A) and 60.A-9022(C).The tellrem package is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/585/A113

  8. High resolution mid-infrared spectroscopy based on frequency upconversion

    DEFF Research Database (Denmark)

    Dam, Jeppe Seidelin; Hu, Qi; Tidemand-Lichtenberg, Peter

    2013-01-01

    signals can be analyzed. The obtainable frequency resolution is usually in the nm range where sub nm resolution is preferred in many applications, like gas spectroscopy. In this work we demonstrate how to obtain sub nm resolution when using upconversion. In the presented realization one object point...... high resolution spectral performance by observing emission from hot water vapor in a butane gas burner....

  9. 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.

  10. Line broadening interference for high-resolution nuclear magnetic resonance spectra under inhomogeneous magnetic fields

    International Nuclear Information System (INIS)

    Wei, Zhiliang; Yang, Jian; Lin, Yanqin; Chen, Zhong; Chen, Youhe

    2015-01-01

    Nuclear magnetic resonance spectroscopy serves as an important tool for analyzing chemicals and biological metabolites. However, its performance is subject to the magnetic-field homogeneity. Under inhomogeneous fields, peaks are broadened to overlap each other, introducing difficulties for assignments. Here, we propose a method termed as line broadening interference (LBI) to provide high-resolution information under inhomogeneous magnetic fields by employing certain gradients in the indirect dimension to interfere the magnetic-field inhomogeneity. The conventional spectral-line broadening is thus interfered to be non-diagonal, avoiding the overlapping among adjacent resonances. Furthermore, an inhomogeneity correction algorithm is developed based on pattern recognition to recover the high-resolution information from LBI spectra. Theoretical deductions are performed to offer systematic and detailed analyses on the proposed method. Moreover, experiments are conducted to prove the feasibility of the proposed method for yielding high-resolution spectra in inhomogeneous magnetic fields

  11. 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.; deKok, R.; hide

    2012-01-01

    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 plus or minus 0.05) ppb at 100 km, corresponding to a column abundance of approximately (3.7 plus or minus 1.3) x 10(exp 14) moles per square centimeter. Using limb observations, we obtained mixing ratios of (0.13 plus or minus 0.04) ppb at 125 km and (0.45 plus or minus 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 deg. S - 30 deg. N) we see no evidence for latitudinal variations in these abundances within the error bars.

  12. Wide-field Spatio-Spectral Interferometry: Bringing High Resolution to the Far- Infrared

    Science.gov (United States)

    Leisawitx, David

    Wide-field spatio-spectral interferometry combines spatial and spectral interferometric data to provide integral field spectroscopic information over a wide field of view. This technology breaks through a mission cost barrier that stands in the way of resolving spatially and measuring spectroscopically at far-infrared wavelengths objects that will lead to a deep understanding of planetary system and galaxy formation processes. A space-based far-IR interferometer will combine Spitzer s superb sensitivity with a two order of magnitude gain in angular resolution, and with spectral resolution in the thousands. With the possible exception of detector technology, which is advancing with support from other research programs, the greatest challenge for far-IR interferometry is to demonstrate that the interferometer will actually produce the images and spectra needed to satisfy mission science requirements. With past APRA support, our team has already developed the highly specialized hardware testbed, image projector, computational model, and image construction software required for the proposed effort, and we have access to an ideal test facility.

  13. Comparison of various molecular forms of bovine trypsin: Correlation of infrared spectra with X-ray crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Prestrelski, S.J. (Mount Sinai School of Medicine of the City Univ. of New York (USA)); Byler, D.M. (U.S. Department of Agriculture, Philadelphia, PA (USA)); Liebman, M.N. (AMOCO Technology Corporation, Naperville, IL (USA))

    1991-01-01

    Fourier-transform infrared spectroscopy is a valuable method for the study of protein conformation in solution primarily because of the sensitivity to conformation of the amide I band (1700-1620 cm{sup {minus}1}) which arises from the backbone C{double bond}O stretching vibration. Combined with resolution-enhancement techniques such as derivative spectroscopy and self-deconvolution, plus the application of iterative curve-fitting techniques, this method provides a wealth of information concerning protein secondary structure. Further extraction of conformational information from the amide I band is dependent upon discerning the correlations between specific conformation types and component bands in the amide I region. In this paper the authors report spectra-structure correlations derived from conformational perturbations in bovine trypsin which arise from autolytic processing, zymogen activation, and active-site inhibition. IR spectra were collected for the single-chain ({beta}-trypsin) and once-cleaved, double-chain ({alpha}-trypsin) forms as well as at various times during the course of autolysis and also for zymogen, trypsinogen, and {beta}-trypsin inhibited with diisopropyl fluorophosphate. Spectral differences among the various molecular forms were interpreted in light of previous biochemical studies of autolysis and the known three-dimensional structures of the zymogen, the active enzyme, and the DIP-inhibited form. The spectroscopic results from these proteins in D{sub 2}O imply that certain loop structures may absorb in the region of 1655 cm{sup {minus}1}. They estimate that this approach to data analysis and interpretation is sensitive to changes of 0.01 unit or less in the relative integrated intensities of component bands in spectra whose peaks are well resolved.

  14. Medium-resolution near-infrared spectroscopy of massive young stellar objects

    Science.gov (United States)

    Pomohaci, R.; Oudmaijer, R. D.; Lumsden, S. L.; Hoare, M. G.; Mendigutía, I.

    2017-12-01

    We present medium-resolution (R ∼ 7000) near-infrared echelle spectroscopic data for 36 massive young stellar objects (MYSOs) drawn from the Red MSX Source survey. This is the largest sample observed at this resolution at these wavelengths of MYSOs to date. The spectra are characterized mostly by emission from hydrogen recombination lines and accretion diagnostic lines. One MYSO shows photospheric H I absorption, a comparison with spectral standards indicates that the star is an A-type star with a low surface gravity, implying that the MYSOs are probably swollen, as also suggested by evolutionary calculations. An investigation of the Brγ line profiles shows that most are in pure emission, while 13 ± 5 per cent display P Cygni profiles, indicative of outflow, while less than 8 ± 4 per cent have inverse P Cygni profiles, indicative of infall. These values are comparable with investigations into the optically bright Herbig Be stars, but not with those of Herbig Ae and T Tauri stars, consistent with the notion that the more massive stars undergo accretion in a different fashion than lower mass objects that are undergoing magnetospheric accretion. Accretion luminosities and rates as derived from the Br γ line luminosities agree with results for lower mass sources, providing tentative evidence for massive star formation theories based on scaling of low-mass scenarios. We present Br γ/Br12 line profile ratios exploiting the fact that optical depth effects can be traced as a function of Doppler shift across the lines. These show that the winds of MYSOs in this sample are nearly equally split between constant, accelerating and decelerating velocity structures. There are no trends between the types of features we see and bolometric luminosities or near-infrared colours.

  15. MID-INFRARED SPECTRA OF TRANSITIONAL DISKS IN THE CHAMAELEON I CLOUD

    International Nuclear Information System (INIS)

    Kim, K. H.; Watson, Dan M.; Manoj, P.; Forrest, W. J.; Sargent, B.; McClure, M. K.; Green, J. D.; Harrold, Samuel T.; Furlan, E.; Najita, J.; Espaillat, C.; Calvet, N.; Luhman, K. L.

    2009-01-01

    We present 5-40 μm Spitzer Infrared Spectrograph spectra of a collection of transitional disks, objects for which the spectral energy distribution (SED) indicates central clearings (holes) or gaps in the dust distribution, in the Chamaeleon I star-forming region. Like their counterparts in the Taurus-Auriga star-forming region that we have previously observed, the spectra of these young objects (1-3 Myr old) reveal that the central clearings or gaps are very sharp-edged, and are surrounded by optically thick dusty disks similar to those around other classical T Tauri stars in the Chamaeleon I association. Also like the Taurus transitional disks, the Chamaeleon I transitional disks have extremely large depletion factors for small dust grains in their gaps, compared to the full accretion disks whose SEDs are represented by the median SED of Class II objects in the region. We find that the fraction of transitional disks in the Chamaeleon I cloud is somewhat higher than that in the Taurus-Auriga cloud, possibly indicating that the frequency of transitional disks, on average, increases with cluster age. We also find a significant correlation between the stellar mass and the radius of the outer edge of the gap. We discuss the disk structures implied by the spectra and the constraints they place on gap-formation mechanisms in protoplanetary disks.

  16. Measurements of spatially resolved high resolution spectra of laser-produced plasmas. FY 83 annual report

    International Nuclear Information System (INIS)

    Feldman, U.

    1984-01-01

    A high resolution grazing incidence spectrograph, provided by the Naval Research Laboratory and the Goddard Space Flight Center, has been installed on the Omega laser facility of the Laboratory for Laser Energetics (LLE) at the University of Rochester. This 3 meter instrument, with a 1200 lines/mm grating blazed at 2 0 35', has produced extremely high quality spectra in the wavelength region 10 A to 100 A. Spectra have been obtained from glass microballoon targets that are coated with a variety of high-Z materials. Transitions from the Na-like and Ne-like ionization stages of Fe, Ni, Cu, and Kr have been identified

  17. 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).

  18. Effect of Shear Applied During a Pharmaceutical Process on Near Infrared Spectra.

    Science.gov (United States)

    Hernández, Eduardo; Pawar, Pallavi; Rodriguez, Sandra; Lysenko, Sergiy; Muzzio, Fernando J; Romañach, Rodolfo J

    2016-03-01

    This study describes changes observed in the near-infrared (NIR) diffuse reflectance (DR) spectra of pharmaceutical tablets after these tablets were subjected to different levels of strain (exposure to shear) during the mixing process. Powder shearing is important in the mixing of powders that are cohesive. Shear stress is created in a system by moving one surface over another causing displacements in the direction of the moving surface and is part of the mixing dynamics of particulates in many industries including the pharmaceutical industry. In continuous mixing, shear strain is developed within the process when powder particles are in constant movement and can affect the quality attributes of the final product such as dissolution. These changes in the NIR spectra could affect results obtained from NIR calibration models. The aim of the study was to understand changes in the NIR diffuse reflectance spectra that can be associated with different levels of strain developed during blend shearing of laboratory samples. Shear was applied using a Couette cell and tablets were produced using a tablet press emulator. Tablets with different shear levels were measured using NIR spectroscopy in the diffuse reflectance mode. The NIR spectra were baseline corrected to maintain the scattering effect associated with the physical properties of the tablet surface. Principal component analysis was used to establish the principal sources of variation within the samples. The angular dependence of elastic light scattering shows that the shear treatment reduces the size of particles and produces their uniform and highly isotropic distribution. Tablet compaction further reduces the diffuse component of scattering due to realignment of particles. © The Author(s) 2016.

  19. Photon-Counting Microwave Kinetic Inductance Detectors (MKIDs) for High Resolution Far-Infrared Spectroscopy

    Data.gov (United States)

    National Aeronautics and Space Administration — We are developing ultrasensitive Microwave Kinetic Inductance Detectors (MKIDs) for high resolution far-infrared spectroscopy applications, with a long-term goal of...

  20. Nimbus-2 Level 2 Medium Resolution Infrared Radiometer (MRIR) V001

    Data.gov (United States)

    National Aeronautics and Space Administration — The Nimbus II Medium Resolution Infrared Radiometer (MRIR) was designed to measure electromagnetic radiation emitted and reflected from the earth and its atmosphere...

  1. Megapixel Longwave Infrared SLS FPAs for High Spatial Resolution Earth Observing Missions, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Earth observing missions like NASA's LANDSAT Data Continuity Mission - Thermal Infrared Sensor (LDCM-TIRS) require greater spatial resolution of the earth than the ~...

  2. Megapixel Longwave Infrared SLS FPAs for High Spatial Resolution Earth Observing Missions, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Earth observing missions like NASA's LANDSAT Data Continuity Mission - Thermal Infrared Sensor (LDCM-TIRS) require greater spatial resolution of the earth than the ~...

  3. 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

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

    Science.gov (United States)

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

    1993-01-01

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

  5. 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.

  6. Matrix radiolysis and photoionization of CFCl3. Infrared spectra of CFCl+2 and the parent cation

    International Nuclear Information System (INIS)

    Prochaska, F.T.; Andrews, L.

    1978-01-01

    The ''Freon'' compound CFCl 3 has been subjected to radiolysis and photoionization during condensation with excess argon at 15 K. Infrared spectra of the matrix samples identified stable and free radical products and new absorptions which are attributed to charged species. The molecular ion bands exhibited three different behavior patterns on filtered mercury arc photolysis: The most photosensitive bands, destroyed by 420--1000 nm light, are assigned to the parent cation; several absorptions which photodissociated with 290--1000 nm radiation are due to a molecular anionic species; and new bands reduced by 220--1000 nm light are assigned to the daughter cation CFCl + 2 . The vibrational assignments were confirmed by carbon-13 substitution

  7. Extraction of Curcumin Pigment from Indonesian Local Turmeric with Its Infrared Spectra and Thermal Decomposition Properties

    Science.gov (United States)

    Nandiyanto, A. B. D.; Wiryani, A. S.; Rusli, A.; Purnamasari, A.; Abdullah, A. G.; Ana; Widiaty, I.; Hurriyati, R.

    2017-03-01

    Curcumin is one of the pigments which is used as a spice in Asian cuisine, traditional cosmetic, and medicine. Therefore, process for getting curcumin has been widely studied. Here, the purpose of this study was to demonstrate the simple method for extracting curcumin from Indonesian local turmeric and investigate the infrared spectra and thermal decomposition properties. In the experimental procedure, the washed turmeric was dissolved into an ethanol solution, and then put into a rotary evaporator to enrich curcumin concentration. The result showed that the present method is effective to isolate curcumin compound from Indonesian local turmeric. Since the process is very simple, this method can be used for home industrial application. Further, understanding the thermal decomposition properties of curcumin give information, specifically relating to the selection of treatment when curcumin must face the thermal-related process.

  8. 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.

  9. Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

    Science.gov (United States)

    Ivanov, Sergei D.; Witt, Alexander; Shiga, Motoyuki; Marx, Dominik

    2010-01-01

    Centroid molecular dynamics (CMD) is a popular method to extract approximate quantum dynamics from path integral simulations. Very recently we have shown that CMD gas phase infrared spectra exhibit significant artificial redshifts of stretching peaks, due to the so-called "curvature problem" imprinted by the effective centroid potential. Here we provide evidence that for condensed phases, and in particular for liquid water, CMD produces pronounced artificial redshifts for high-frequency vibrations such as the OH stretching band. This peculiar behavior intrinsic to the CMD method explains part of the unexpectedly large quantum redshifts of the stretching band of liquid water compared to classical frequencies, which is improved after applying a simple and rough "harmonic curvature correction."

  10. Mid-infrared emission and Raman spectra analysis of Er(3+)-doped oxyfluorotellurite glasses.

    Science.gov (United States)

    Chen, Fangze; Xu, Shaoqiong; Wei, Tao; Wang, Fengchao; Cai, Muzhi; Tian, Ying; Xu, Shiqing

    2015-04-10

    This paper reports on the spectroscopic and structural properties in Er(3+)-doped oxyfluorotellurite glasses. The compositional variation accounts for the evolutions of Raman spectra, Judd-Ofelt parameters, radiative properties, and fluorescent emission. It is found that, when maximum phonon energy changes slightly, phonon density plays a crucial role in quenching the 2.7 μm emission generated by the Er(3+):(4)I11/2→(4)I13/2 transition. The comparative low phonon density contributes strong 2.7 μm emission intensity. The high branching ratio (18.63%) and large emission cross section (0.95×10(-20)  cm(2)) demonstrate that oxyfluorotellurite glass contained with 50 mol.% TeO2 has potential application in the mid-infrared region laser.

  11. Vibron Solitons and Soliton-Induced Infrared Spectra of Crystalline Acetanilide

    Science.gov (United States)

    Takeno, S.

    1986-01-01

    Red-shifted infrared spectra at low temperatures of amide I (C=O stretching) vibrations of crystalline acetanilide measured by Careri et al. are shown to be due to vibron solitons, which are nonlinearity-induced localized modes of vibrons arising from their nonlinear interactions with optic-type phonons. A nonlinear eigenvalue equation giving the eigenfrequency of stationary solitons is solved approximately by introducing lattice Green's functions, and the obtained result is in good agreement with the experimental result. Inclusion of interactions with acoustic phonons yields the Debye-Waller factor in the zero-phonon line spectrum of vibron solitons, in a manner analogous to the case of impurity-induced localized harmonic phonon modes in alkali halides.

  12. [Analysis of the stability and adaptability of near infrared spectra qualitative analysis model].

    Science.gov (United States)

    Cao, Wu; Li, Wei-jun; Wang, Ping; Zhang, Li-ping

    2014-06-01

    The stability and adaptability of model of near infrared spectra qualitative analysis were studied. Method of separate modeling can significantly improve the stability and adaptability of model; but its ability of improving adaptability of model is limited. Method of joint modeling can not only improve the adaptability of the model, but also the stability of model, at the same time, compared to separate modeling, the method can shorten the modeling time, reduce the modeling workload; extend the term of validity of model, and improve the modeling efficiency. The experiment of model adaptability shows that, the correct recognition rate of separate modeling method is relatively low, which can not meet the requirements of application, and joint modeling method can reach the correct recognition rate of 90%, and significantly enhances the recognition effect. The experiment of model stability shows that, the identification results of model by joint modeling are better than the model by separate modeling, and has good application value.

  13. A high-resolution neutron spectra unfolding method using the Genetic Algorithm technique

    CERN Document Server

    Mukherjee, B

    2002-01-01

    The Bonner sphere spectrometers (BSS) are commonly used to determine the neutron spectra within various nuclear facilities. Sophisticated mathematical tools are used to unfold the neutron energy distribution from the output data of the BSS. This paper highlights a novel high-resolution neutron spectra-unfolding method using the Genetic Algorithm (GA) technique. The GA imitates the biological evolution process prevailing in the nature to solve complex optimisation problems. The GA method was utilised to evaluate the neutron energy distribution, average energy, fluence and equivalent dose rates at important work places of a DIDO class research reactor and a high-energy superconducting heavy ion cyclotron. The spectrometer was calibrated with a sup 2 sup 4 sup 1 Am/Be (alpha,n) neutron standard source. The results of the GA method agreed satisfactorily with the results obtained by using the well-known BUNKI neutron spectra unfolding code.

  14. Nonnegative constraint quadratic program technique to enhance the resolution of γ spectra

    Science.gov (United States)

    Li, Jinglun; Xiao, Wuyun; Ai, Xianyun; Chen, Ye

    2018-04-01

    Two concepts of the nonnegative least squares problem (NNLS) and the linear complementarity problem (LCP) are introduced for the resolution enhancement of the γ spectra. The respective algorithms such as the active set method and the primal-dual interior point method are applied to solve the above two problems. In mathematics, the nonnegative constraint results in the sparsity of the optimal solution of the deconvolution, and it is this sparsity that enhances the resolution. Finally, a comparison in the peak position accuracy and the computation time is made between these two methods and the boosted L_R and Gold methods.

  15. Correlation of vapor phase infrared spectra and regioisomeric structure in synthetic cannabinoids

    Science.gov (United States)

    Smith, Lewis W.; Thaxton-Weissenfluh, Amber; Abiedalla, Younis; DeRuiter, Jack; Smith, Forrest; Clark, C. Randall

    2018-05-01

    The twelve 1-n-pentyl-2-, 3-, 4-, 5-, 6- and 7-(1- and 2-naphthoyl)-indoles each have the same substituents attached to the indole ring, identical elemental composition (C24H23NO) yielding identical nominal and accurate masses. These twelve isomers cover all possible positions of carbonyl bridge substitution for both indole (positons 2-7) and naphthalene rings (positions 1 and 2). Regioisomeric compounds can represent significant challenges for mass based analytical methods however, infrared spectroscopy is a powerful tool for the identification of positional isomers in organic compounds. The vapor phase infrared spectra of these twelve uniquely similar compounds were evaluated in GC-IR experiments. These spectra show the bridge position on the indole ring is a dominating influence over the carbonyl absorption frequency observed for these compounds. Substitution on the pyrrole moiety of the indole ring yields the lowest Cdbnd O frequency values for position 2 and 3 giving a narrow range from 1656 to 1654 cm-1. Carbonyl absorption frequencies are higher when the naphthoyl group is attached to the benzene portion of the indole ring yielding absorption values from 1674 to 1671 cm-1. The aliphatic stretching bands in the 2900 cm-1 region yield a consistent triplet pattern because the N-alkyl substituent tail group remains unchanged for all twelve regioisomers. The asymmetric CH2 stretch is the most intense of these three bands. Changes in positional bonding for both the indole and naphthalene ring systems results in unique patterns within the 700 wavenumber out-of-plane region and these absorption bands are different for all 12 regioisomers.

  16. Fast forward modeling of Titan’s infrared spectra to invert VIMS/CASSINI hyperspectral images

    Science.gov (United States)

    Rodriguez, S.; Le Mouélic, S.; Rannou, P.; Combe, J.; Le Corre, L.; Griffith, C. A.; Tobie, G.; Barnes, J. W.; Sotin, C.; Brown, R. H.; Baines, K. H.; Buratti, B. J.; Clark, R. N.

    2009-12-01

    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, has been conducting an intensive survey of Titan with the objective of understanding the complex nature and interaction of the atmosphere and surface of this mysterious moon. Retrieving and separating contributions from the surface and the atmosphere in Titan’s infrared spectra requires accurate radiative transfer modeling, which is often very demanding of computer resources. As Cassini has gathered hitherto millions of spectra of Titan and will continue to 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 process VIMS datacubes. Currently, our model accounts for gas absorption, haze scattering and surface reflectance and can be implemented in an inversion scheme. First results of forward modeling provide spectral shapes that are consistent with VIMS measurements, as well as surface and aerosol properties in the range of validity for Titan. Further inversion tests will be carried on VIMS hyperspectral images for the estimate of spatial coherence of the results, accuracy of the surface reflectance within the atmospheric windows, and potential needs for improved input data and modeling. This work was partly performed at the Jet Propulsion Laboratory, California Institute of Technology, under contract to the National Aeronautics and Space Administration. Calibrated VIMS data appear courtesy of the VIMS team. We thank the CNES French agency for its financial support.

  17. Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts

    Science.gov (United States)

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

    2002-01-01

    Harmonic and anharmonic vibrational frequencies, as well as infrared and Raman intensities, are calculated for MgSO4.nH20 (n=1-3). Electronic structure theory at the second order Moller-Plesset perturbation theory (MP2) level with a triple-zeta + polarization (TZP) basis set is used to determine the geometry, properties, and vibrational spectra of pure and hydrated MgSO4 salts. The direct vibrational self-consistent field (VSCF) method and its correlation corrected (CC-VSCF) extension are used to determine anharmonic corrections to vibrational frequencies and intensities for the pure MgSO4 and its complex with one water molecule. Very significant differences are found between vibrational of water molecules in complexes with MgSO4 and pure water. Some of the O-H stretching frequencies are shifted to the red very significantly (by up to 1500-2000/cm) upon complexation with magnesium sulfate. They should be observed between 1700 and 3000/cm in a region very different from the corresponding O-H stretch frequency region of pure water (3700-3800/cm). In addition, the SO2 stretching vibrations are found at lower frequency regions than the water vibrations. They can serve as unique identifiers for the presence of sulfate salts. The predicted infrared and Raman spectra should be of valuable help in the design of future missions and analysis of observed data from the ice surface of Jupiter's moon Europa that possibly contains hydrated MgSO4 salts.

  18. 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.

  19. 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.

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

    International Nuclear Information System (INIS)

    Kimura, Hiroshi

    2013-01-01

    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

  1. 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.; hide

    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.

  2. 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.

  3. Infrared spectra of phosphate sorbed on iron hydroxide gel and the sorption products

    International Nuclear Information System (INIS)

    Nanzyo, M.

    1986-01-01

    Infrared absorption spectra of phosphate sorbed on iron hydroxide gel were obtained by applying the differential diffuse reflectance method. Absorption bands due to P-O stretching vibration were observed at 1,110 and 1,010 cm -1 at pH 12.3. With decreasing pH, these absorption bands gradually shifted to 1,100 and 1,020 cm -1 at pH 4.9. At pH 2.3, they became a broad single absorption band at 1,060 cm -1 . At pH 11 or above, the difference in the Na + adsorption between phosphated iron hydroxide gel and iron hydroxide gel was almost equal to the amount of phosphate sorption. This finding shows that phosphate was retained on the iron hydroxide gel surface as a bidentate ligand at a high pH. It was concluded that at a high pH phosphate was sorbed on iron hydroxide gel as a binuclear surface complex similar to that on goethite; the change in spectra for P-O stretching vibration with decreasing pH value was mainly caused by an increase in the fraction of amorphous iron phosphate; at pH 2.3, the phosphate sorption product consisted of amorphous iron phosphate. (author)

  4. 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.

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

    International Nuclear Information System (INIS)

    Xu Lu; Zhou Yanping; Tang Lijuan; Wu Hailong; Jiang Jianhui; Shen Guoli; Yu Ruqin

    2008-01-01

    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

  6. Oxygen infrared spectra of oxyhemoglobins and oxymyoglobins. Evidence of two major liganded O2 structures

    International Nuclear Information System (INIS)

    Potter, W.T.; Tucker, M.P.; Houtchens, R.A.; Caughey, W.S.

    1987-01-01

    The dioxygen stretch bands in infrared spectra for solutions of oxy species of human hemoglobin A and its separated subunits, human mutant hemoglobin Zurich (β63His to Arg), rabbit hemoglobin, lamprey, hemoglobin, sperm whale myoglobin, bovine myoglobin, and a sea worm chlorocruorin are examined. Each protein exhibits multiple isotope-sensitive bands between 1160 and 1060 cm -1 for the liganded 16 O 2 , 17 O 2 , and 18 O 2 . The O-O stretch bands for each of the mammalian myoglobins and hemoglobins are similar, with frequencies that differ between proteins by only 3-5 cm -1 . The spectra for the lamprey and sea worm hemoglobins exhibit greater diversity. For all proteins an O-O stretch band expected to occur near 1125 cm -1 for 16 O 2 and 17 O 2 , but not 18 O 2 , appears split by ∼25 cm -1 due to an unidentified perturbation. The spectrum for each dioxygen isotope, if unperturbed, would contain two strong bands for the mammalian myoglobins (1150 and 1120 cm -1 ) and hemoglobins (1155 and 1125 cm -1 ). Two strong bands separated by ∼30 cm -1 for each oxy heme protein subunit indicate that two major protein conformations (structure) that differ substantially in O 2 bonding are present. The two dioxygen structures can result from a combination of dynamic distal and proximal effects upon the O 2 ligand bound in a bent-end-on stereochemistry

  7. 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.

  8. 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.

  9. A CATALOG OF NEAR-INFRARED SPECTRA FROM TYPE Ia SUPERNOVAE

    International Nuclear Information System (INIS)

    Marion, G. H.; Wheeler, J. C.; Robinson, E. L.; Hoeflich, P.; Gerardy, C. L.; Vacca, W. D.

    2009-01-01

    We present 41 near-infrared (NIR, 0.7-2.5 μm) spectra from normal Type Ia supernovae (SNe Ia) obtained at epochs ranging from 14 days before to 75 days with respect to the maximum light date in the V band. All data were obtained at the Infrared Telescope Facility using the SpeX instrument. We identify many spectral features, measure the Doppler velocities, and discuss the chemical distribution of explosion products in SNe Ia. We describe procedures for smoothing data, fitting continua, and measuring absorption features to ensure consistency for measurement and analysis. This sample provides the first opportunity to examine and compare a large number of SNe Ia in this wavelength region. NIR data are a rich source of information about explosion products whose signatures are blended or obscured in other spectral regions and NIR observations probe a greater radial depth than optical wavelengths. We analyze similarities and differences in the spectra and we show that the progressive development of spectral features for normal SNe Ia in the NIR is consistent with time. We confirm the presence of O I, Mg II, Ca II, Si II, Fe II, and Co II in these SNe. Possible identifications are made for S I, Si III, Mn II, and Fe III. There is no evidence in these data for H I, He I, C I, or C II. As the explosion products expand and cool, progressively deeper layers are revealed. Thus, a time sequence of spectra examines the chemical structure and provides direct evidence of the physical properties of SNe Ia from the outer layers to deep inside the SN. Measured Doppler velocities indicate that burning products in SNe Ia are distributed in distinct layers with no large-scale mixing. Carbon is not detected in these data, in agreement with previous results with NIR data establishing very low limits on carbon abundance in SNe Ia. Carbon burning products, O and Mg, are plentiful in the outer layers suggesting that the entire progenitor is burned in the explosion. The data provide a

  10. 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.

  11. High Resolution Infrared Radiation Sounder (HIRS) for the Nimbus F Spacecraft

    Science.gov (United States)

    Koenig, E. W.

    1975-01-01

    Flown on Nimbus F in June 1975, the high resolution infrared radiation sounder (HIRS) scans with a geographical resolution of 23KM and samples radiance in seventeen selected spectral channels from visible (.7 micron) to far IR (15 micron). Vertical temperature profiles and atmospheric moisture content can be inferred from the output. System operation and test results are described.

  12. Fourier Transform Near Infrared Microspectroscopy, Infrared Chemical Imaging, High-Resolution Nuclear Magnetic Resonance and Fluorescence Microspectroscopy Detection of Single Cancer Cells and Single Viral Particles

    CERN Document Server

    Baianu,I C; Hofmann, N E; Korban, S S; Lozano, P; You, T

    2004-01-01

    Single Cancer Cells from Human tumors are being detected and imaged by Fourier Transform Infrared (FT-IR), Fourier Transform Near Infrared (FT-NIR)Hyperspectral Imaging and Fluorescence Correlation Microspectroscopy. The first FT-NIR chemical, microscopic images of biological systems approaching one micron resolution are here reported. Chemical images obtained by FT-NIR and FT-IR Microspectroscopy are also presented for oil in soybean seeds and somatic embryos under physiological conditions. FT-NIR spectra of oil and proteins were obtained for volumes as small as two cubic microns. Related, HR-NMR analyses of oil contents in somatic embryos as well as 99% accurate calibrations are also presented here with nanoliter precision. Such high-resolution, 400 MHz H-1 NMR analyses allowed the selection of mutagenized embryos with higher oil content (e.g. >~20%) compared to the average levels in non-mutagenized control embryos. Moreover, developmental changes in single soybean seeds and/or somatic embryos may be monito...

  13. Near Infrared Microspectroscopy, Fluorescence Microspectroscopy, Infrared Chemical Imaging and High Resolution Nuclear Magnetic Resonance Analysis of Soybean Seeds, Somatic Embryos and Single Cells

    CERN Document Server

    Baianu, I C; Hofmann, N E; Korban, S S; Lozano, P; You, T; AOCS 94th Meeting, Kansas

    2002-01-01

    Novel methodologies are currently being developed and established for the chemical analysis of soybean seeds, embryos and single cells by Fourier Transform Infrared (FT-IR), Fourier Transform Near Infrared (FT-NIR) Microspectroscopy, Fluorescence and High-Resolution NMR (HR-NMR). The first FT-NIR chemical images of biological systems approaching one micron resolution are presented here. Chemical images obtained by FT-NIR and FT-IR Microspectroscopy are presented for oil in soybean seeds and somatic embryos under physiological conditions. FT-NIR spectra of oil and proteins were obtained for volumes as small as two cubic microns. Related, HR-NMR analyses of oil contents in somatic embryos are also presented here with nanoliter precision. Such 400 MHz 1H NMR analyses allowed the selection of mutagenized embryos with higher oil content (e.g. ~20%) compared to non-mutagenized control embryos. Moreover, developmental changes in single soybean seeds and/or somatic embryos may be monitored by FT-NIR with a precision ...

  14. Spectral Irradiance Calibration in the Infrared. XVI. Improved Accuracy in the Infrared Spectra of the Secondary and Tertiary Standard Calibration Stars

    Science.gov (United States)

    2006-10-01

    resolution ( AlA ). -, 400) spectroscopy obtained on infrared standard stars by the Short Wavelength Spectrometer on the Infrared Space Observatory with high...1995): 2.1-2.4 pm Strecker et al. (1979): 1.22-2.4 pm 6 See http://vizier.hia.nrc.ca/viz-bin/VizieR. REFERENCES Alonso, A., Salaris, M., Arribas , S...Haddock, D. J., Arribas , S., Leggett, S. K., & Mountain, C. M. 1988, A&AS, 74, 127

  15. 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

  16. Super resolution reconstruction of infrared images based on classified dictionary learning

    Science.gov (United States)

    Liu, Fei; Han, Pingli; Wang, Yi; Li, Xuan; Bai, Lu; Shao, Xiaopeng

    2018-05-01

    Infrared images always suffer from low-resolution problems resulting from limitations of imaging devices. An economical approach to combat this problem involves reconstructing high-resolution images by reasonable methods without updating devices. Inspired by compressed sensing theory, this study presents and demonstrates a Classified Dictionary Learning method to reconstruct high-resolution infrared images. It classifies features of the samples into several reasonable clusters and trained a dictionary pair for each cluster. The optimal pair of dictionaries is chosen for each image reconstruction and therefore, more satisfactory results is achieved without the increase in computational complexity and time cost. Experiments and results demonstrated that it is a viable method for infrared images reconstruction since it improves image resolution and recovers detailed information of targets.

  17. Signal-to-Noise Contribution of Principal Component Loads in Reconstructed Near-Infrared Raman Tissue Spectra

    NARCIS (Netherlands)

    Grimbergen, M. C. M.; van Swol, C. F. P.; Kendall, C.; Verdaasdonk, R. M.; Stone, N.; Bosch, J. L. H. R.

    The overall quality of Raman spectra in the near-infrared region, where biological samples are often studied, has benefited from various improvements to optical instrumentation over the past decade. However, obtaining ample spectral quality for analysis is still challenging due to device

  18. NEAR-INFRARED SPECTRA OF GALACTIC STELLAR CLUSTERS DETECTED ON SPITZER/GLIMPSE IMAGES

    International Nuclear Information System (INIS)

    Messineo, Maria; Davies, Ben; Figer, Donald F.; Ivanov, Valentin D.; Schuller, Frederic; Menten, Karl M.; Habing, Harm J.; Petr-Gotzens, Monika G.

    2009-01-01

    We present near-infrared spectroscopic observations of massive stars in three stellar clusters located in the direction of the inner Galaxy. One of them, the Quartet, is a new discovery while the other two were previously reported as candidate clusters identified on mid-infrared Spitzer images (GLIMPSE20 and GLIMPSE13). Using medium-resolution (R = 900-1320) H and K spectroscopy, we firmly establish the nature of the brightest stars in these clusters, yielding new identifications of an early WC and two Ofpe/WN9 stars in the Quartet and an early WC star in GLIMPSE20. We combine this information with the available photometric measurements from Two Micron All Sky Survey, to estimate cluster masses, ages, and distances. The presence of several massive stars places the Quartet and GLIMPSE20 among the small sample of known Galactic stellar clusters with masses of a few 10 3 M sun , and ages from 3 to 8 Myr. We estimate a distance of about 3.5 kpc for GLIMPSE20 and 6.0 kpc for Quartet. The large number of giant stars identified in GLIMPSE13 indicates that it is another massive (∼6500 M sun ) cluster, but older, with an age between 30 and 100 Myr, at a distance of about 3 kpc.

  19. High-Resolution Near-Infrared Spectroscopy of FU Orionis Objects

    Science.gov (United States)

    Hartmann, Lee; Hinkle, Kenneth; Calvet, Nuria

    2004-07-01

    We present an analysis of recent near-infrared, high-resolution spectra of the variable FU Ori objects. During a phase of rapid fading in optical brightness during 1997, V1057 Cyg exhibited shell absorption in first-overtone (v''-v'=2-0) CO lines, blueshifted by about 50 km s-1 from the system velocity. This shell component had not been seen previously, nor was it present in 1999, although some blueshifted absorption asymmetry is seen at the latter epoch. The appearance of this CO absorption shell is connected with the roughly contemporaneous appearance of blueshifted, low-excitation optical absorption lines with comparable low velocities; we suggest that this shell was also responsible for some of the peculiar emission features seen in red-optical spectra of V1057 Cyg. FU Ori continues to exhibit broad CO lines, with some evidence for the double-peaked profiles characteristic of an accretion disk; the line profiles are consistent with previous observations. Both FU Ori and V1057 Cyg continue to exhibit lower rotational broadening at 2.3 μm than at optical wavelengths, in agreement with the prediction of differentially rotating disk models; we have a marginal detection of the same effect in V1515 Cyg. The relative population of the first-overtone CO rotational levels in the FU Ori objects suggests low excitation temperatures. We compare disk models to the observations and find agreement with overall line strengths and rotational broadening, but the observed line profiles are generally less double-peaked than predicted. We suggest that the discrepancy in line profiles is due to turbulent motions in FU Ori disks, an effect qualitatively predicted by recent simulations of the magnetorotational instability in vertically stratified accretion disks. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA), Inc., under a cooperative agreement with the NSF, on behalf of the Gemini

  20. 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.

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

    Science.gov (United States)

    Li, Yang; Maurer, Jürgen; Roth, Andreas; Vogel, Vitali; Winter, Ernst; Mäntele, Werner

    2014-08-01

    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.

  2. Infrared (1.4-4.1μm) spectra of Wolf-Rayet stars

    International Nuclear Information System (INIS)

    Williams, P.M.

    1982-01-01

    The spectra of a variety of Wolf-Rayet stars have been observed with approximately 1% spectral resolution in the 1.4-4.1μm region using UKIRT. Strong lines due to ions of helium and carbon are observed and their relative strengths discussed. The He I singlet at 2.058μm is anomalously strong relative to other He I lines in WC stars and is responsible for the difference in the (H-K) colours of WN and WC stars. Emission line corrections to H, K and L magnitudes of different types are discussed. The Sanduleak O VI star ST 3 shows very strong C IV lines like the WC5 stars but not the strong He I. (Auth.)

  3. Reduction of chemical formulas from the isotopic peak distributions of high-resolution mass spectra.

    Science.gov (United States)

    Roussis, Stilianos G; Proulx, Richard

    2003-03-15

    A method has been developed for the reduction of the chemical formulas of compounds in complex mixtures from the isotopic peak distributions of high-resolution mass spectra. The method is based on the principle that the observed isotopic peak distribution of a mixture of compounds is a linear combination of the isotopic peak distributions of the individual compounds in the mixture. All possible chemical formulas that meet specific criteria (e.g., type and number of atoms in structure, limits of unsaturation, etc.) are enumerated, and theoretical isotopic peak distributions are generated for each formula. The relative amount of each formula is obtained from the accurately measured isotopic peak distribution and the calculated isotopic peak distributions of all candidate formulas. The formulas of compounds in simple spectra, where peak components are fully resolved, are rapidly determined by direct comparison of the calculated and experimental isotopic peak distributions. The singular value decomposition linear algebra method is used to determine the contributions of compounds in complex spectra containing unresolved peak components. The principles of the approach and typical application examples are presented. The method is most useful for the characterization of complex spectra containing partially resolved peaks and structures with multiisotopic elements.

  4. High-resolution n = 3 to n = 2 spectra of neonlike silver

    International Nuclear Information System (INIS)

    Beiersdorfer, P.; Bitter, M.; von Goeler, S.

    1986-01-01

    Spectra of the n = 3 to n = 2 transitions in neonlike silver emitted from the Princeton Large Torus have been recorded with a high-resolution Bragg-crystal spectrometer. The measurements cover the wavelength region 3.3--4.1 A-circle and include the forbidden 3p→2p electric quadrupole lines. Transitions in the adjacent sodiumlike, magnesiumlike, and aluminumlike charge states of silver have also been observed and identified. The Ly-α spectra of hydrogenlike argon and iron, the Kα spectra of heliumlike argon, potassium, manganese, and iron, and the Kβ spectrum of heliumlike argon fall in the same wavelength region in first or second order and have been measured concurrently. These spectra provide a coherent set of wavelength reference data obtained with the same spectrometer and from the same tokamak. This set is used as a basis to compare wavelength predictions for one- and two-electron systems to each other and to determine the transition energies of the silver lines with great accuracy

  5. High resolution n = 3 to n = 2 spectra of neon-like silver

    International Nuclear Information System (INIS)

    Beiersdorfer, P.; Bitter, M.; von Goeler, S.

    1986-04-01

    Spectra of the n = 3 to n = 2 transitions in neon-like silver emitted from the Princeton Large Torus have been recorded with a high-resolution Bragg-crystal spectrometer. The measurements cover the wavelength region 3.3 to 4.1 A and include the forbidden 3p → 2p electric quadrupole lines. Transitions in the adjacent sodium-like, and aluminum-like charge states of silver have also been observed and identified. The Ly-α spectra of hydrogen-like argon and iron, the Kα spectra of helium-like argon, potassium, manganese, and iron, and the Kβ spectrum of helium-like argon fall in the same wavelength region in first or second order and have been measured concurrently. These spectra provide a coherent set of wavelength reference data obtained with the same spectrometer and from the same tokamak. This set is used as a basis to compare wavelength predictions for one- and two-electron systems to each other and to determine the transition energies of the silver lines with great accuracy

  6. Predicting ambient aerosol thermal-optical reflectance measurements from infrared spectra: elemental carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-10-01

    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 developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive and nondestructive 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 FT-IR spectra are divided into calibration and test sets. Two calibrations are developed: one 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 < 2.4 μg, Low Uniform EC). A hybrid approach which applies the Low EC calibration to Low EC samples and the Uniform EC calibration to all other samples is used to produce predictions for Low EC samples that have mean error on par with parallel 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 determination (R2; 0.96), no bias (0.00 μg m-3, a

  7. 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

  8. 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 < 2.4 μg, Low Uniform EC). A hybrid approach which applies the low EC calibration to low EC samples and the Uniform EC calibration to all other samples is used to produces predictions for low EC samples that have mean error on par with parallel 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

  9. The 12C/ 13C isotopic ratio in Titan hydrocarbons from Cassini/CIRS infrared spectra

    Science.gov (United States)

    Nixon, C. A.; Achterberg, R. K.; Vinatier, S.; Bézard, B.; Coustenis, A.; Irwin, P. G. J.; Teanby, N. A.; de Kok, R.; Romani, P. N.; Jennings, D. E.; Bjoraker, G. L.; Flasar, F. M.

    2008-06-01

    We have analyzed infrared spectra of Titan recorded by the Cassini Composite Infrared Spectrometer (CIRS) to measure the isotopic ratio 12C/ 13C in each of three chemical species in Titan's stratosphere: CH 4, C 2H 2 and C 2H 6. This is the first measurement of 12C/ 13C in any C 2 molecule on Titan, and the first measurement of 12CH 4/ 13CH 4 (non-deuterated) on Titan by remote sensing. Our spectra cover five widely-spaced latitudes, 65° S to 71° N and we have searched for both latitude variability of 12C/ 13C within a given species, and also for differences between the 12C/ 13C in the three gases. For CH 4 alone, we find C12/C13=76.6±2.7 (1- σ), essentially in agreement with the 12CH 4/ 13CH 4 measured by the Huygens Gas Chromatograph/Mass Spectrometer instrument (GCMS) [Niemann, H.B., and 17 colleagues, 2005. Nature 438, 779-784]: 82.3±1.0, and also with measured values in H 13CN and 13CH 3D by CIRS at lower precision [Bézard, B., Nixon, C., Kleiner, I., Jennings, D., 2007. Icarus 191, 397-400; Vinatier, S., Bézard, B., Nixon, C., 2007. Icarus 191, 712-721]. For the C 2 species, we find C12/C13=84.8±3.2 in C 2H 2 and 89.8±7.3 in C 2H 6, a possible trend of increasingly value with molecular mass, although these values are both compatible with the Huygens GCMS value to within error bars. There are no convincing trends in latitude. Combining all fifteen measurements, we obtain a value of C12/C13=80.8±2.0, also compatible with GCMS. Therefore, the evidence is mounting that 12C/ 13C is some 8% lower on Titan than on the Earth (88.9, inorganic standard), and lower than typical for the outer planets ( 88±7 [Sada, P.V., McCabe, G.H., Bjoraker, G.L., Jennings, D.E., Reuter, D.C., 1996. Astrophys. J. 472, 903-907]). There is no current model for this enrichment, and we discuss several mechanisms that may be at work.

  10. Downwelling Far-Infrared Radiance Spectra Measured by FIRST at Cerro Toco, Chile

    Science.gov (United States)

    Mast, J. C.; Mlynczak, M. G.; Cageao, R.; Kratz, D. P.; Latvakoski, H.; Johnson, D. G.; Mlawer, E. J.; Turner, D. D.

    2015-12-01

    The Far-Infrared Spectroscopy of the Troposphere (FIRST) instrument is a Fourier transform spectrometer developed by NASA Langley Research Center in collaboration with the Space Dynamics Laboratory and the Harvard-Smithsonian Center for Astrophysics. FIRST was initially developed for measuring the far-infrared portion of Earth's longwave spectrum as a balloon borne instrument and later was reconfigured to operate as a ground-based instrument. In its current ground-based configuration FIRST was deployed at 17500 ft on Cerro Toco, a mountain in the Atacama Desert of Chile, from August to October, 2009. There the integrated precipitable water (IPW) was as low as 0.02 cm. FIRST measurements from days with IPW between 0.024 and 0.035 cm during the campaign are presented here between 200 cm-1 and 800 cm-1. Significant spectral development in the far-IR is observed over the entire 200 cm-1 to 800 cm-1 band. Water vapor and temperature profiles from radiosonde and GVRP measurements are used as inputs to the AER Line-by-Line Radiative Transfer Model (LBLRTM) utilizing the AER v3.2 line parameter database. Uncertainties in both the measured and modeled radiances are accounted for in this study. The residual LBLRTM - FIRST is calculated to assess agreement between the measured and modeled spectra. Measured and model radiances generally agree to within the combined uncertainties for wavenumbers greater than 360 cm-1. At wavenumbers less than 360 cm-1 persistent troughs in the residual are present outside of the combined uncertainties. These features are present on different days and at different water vapor amounts. Possible solutions for these features are discussed.

  11. 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

  12. High-resolution K-shell spectra from laser excited molybdenum plasmas

    Directory of Open Access Journals (Sweden)

    Szabo C.I.

    2013-11-01

    Full Text Available X-ray spectra from Molybdenum plasmas were recorded by a Cauchois-type cylindrically bent Transmission Crystal Spectrometer (TCS. The absolutely calibrated spectrometer provides an unprecedented resolution of inner shell transitions (K x-ray radiation. This tool allows us to resolve individual lines from different charge states existing inside the laser-produced plasma. The inner shell transitions from highly charged Molybdenum shown in this report have never been resolved before in such detail in a laser-produced plasma.

  13. Method for improving the gamma-transition cascade spectra amplitude resolution during coincidence code computerized processing

    International Nuclear Information System (INIS)

    Sukhovoj, A.M.; Khitrov, V.A.

    1984-01-01

    A method of unfolding the differential γ-cascade spectra during radiation capture of slow neutrons based on the computeri-- zed processing of the results of measurements performed, by means of a spectrometer with two Ge(Li) detectors is suggested. The efficiency of the method is illustrated using as an example the spectrum of 35 Cl(n, γ) reaction corresponding to the 8580 keV peak. It is shown that the above approach permits to improve the resolution by 1.2-2.6 times without decrease in registration efficiency within the framework of the method of coincidence pulse amplitude summation

  14. CHEMICAL ABUNDANCES IN FIELD RED GIANTS FROM HIGH-RESOLUTION H-BAND SPECTRA USING THE APOGEE SPECTRAL LINELIST

    International Nuclear Information System (INIS)

    Smith, Verne V.; Cunha, Katia; Shetrone, Matthew D.; Meszaros, Szabolcs; Allende Prieto, Carlos; Bizyaev, Dmitry; Garcìa Pèrez, Ana; Majewski, Steven R.; Schiavon, Ricardo; Holtzman, Jon; Johnson, Jennifer A.

    2013-01-01

    High-resolution H-band spectra of five bright field K, M, and MS giants, obtained from the archives of the Kitt Peak National Observatory Fourier transform spectrometer, are analyzed to determine chemical abundances of 16 elements. The abundances were derived via spectrum synthesis using the detailed linelist prepared for the Sloan Digital Sky Survey III Apache Point Galactic Evolution Experiment (APOGEE), which is a high-resolution near-infrared spectroscopic survey to derive detailed chemical abundance distributions and precise radial velocities for 100,000 red giants sampling all Galactic stellar populations. The red giant sample studied here was chosen to probe which chemical elements can be derived reliably from the H-band APOGEE spectral region. These red giants consist of two K-giants (α Boo and μ Leo), two M-giants (β And and δ Oph), and one thermally pulsing asymptotic giant branch (TP-AGB) star of spectral type MS (HD 199799). Measured chemical abundances include the cosmochemically important isotopes 12 C, 13 C, 14 N, and 16 O, along with Mg, Al, Si, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu. The K and M giants exhibit the abundance signature of the first dredge-up of CN-cycle material, while the TP-AGB star shows clear evidence of the addition of 12 C synthesized during 4 He-burning thermal pulses and subsequent third dredge-up. A comparison of the abundances derived here with published values for these stars reveals consistent results to ∼0.1 dex. The APOGEE spectral region and linelist is thus well suited for probing both Galactic chemical evolution, as well as internal nucleosynthesis and mixing in populations of red giants via high-resolution spectroscopy.

  15. CHEMICAL ABUNDANCES IN FIELD RED GIANTS FROM HIGH-RESOLUTION H-BAND SPECTRA USING THE APOGEE SPECTRAL LINELIST

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Verne V.; Cunha, Katia [National Optical Astronomy Observatories, Tucson, AZ 85719 (United States); Shetrone, Matthew D. [Department of Astronomy and McDonald Observatory, University of Texas, Austin, TX 78712 (United States); Meszaros, Szabolcs; Allende Prieto, Carlos [Instituto d' Astrofisica de Canarias, E-38205, La Laguna, Tenerife (Spain); Bizyaev, Dmitry [Apache Point Observatory, Sunspot, NM 88349 (United States); Garcia Perez, Ana; Majewski, Steven R. [Department of Astronomy, University of Virginia, Charlottesville, VA 22904 (United States); Schiavon, Ricardo [Astrophysics Research Institute, Liverpool John Moores University, Liverpool L3 5UX (United Kingdom); Holtzman, Jon [Department of Astronomy, New Mexico State University, Las Cruces, NM 88003 (United States); Johnson, Jennifer A., E-mail: vsmith@noao.edu [Department of Astronomy, Ohio State University, Columbus, OH 43210 (United States)

    2013-03-01

    High-resolution H-band spectra of five bright field K, M, and MS giants, obtained from the archives of the Kitt Peak National Observatory Fourier transform spectrometer, are analyzed to determine chemical abundances of 16 elements. The abundances were derived via spectrum synthesis using the detailed linelist prepared for the Sloan Digital Sky Survey III Apache Point Galactic Evolution Experiment (APOGEE), which is a high-resolution near-infrared spectroscopic survey to derive detailed chemical abundance distributions and precise radial velocities for 100,000 red giants sampling all Galactic stellar populations. The red giant sample studied here was chosen to probe which chemical elements can be derived reliably from the H-band APOGEE spectral region. These red giants consist of two K-giants ({alpha} Boo and {mu} Leo), two M-giants ({beta} And and {delta} Oph), and one thermally pulsing asymptotic giant branch (TP-AGB) star of spectral type MS (HD 199799). Measured chemical abundances include the cosmochemically important isotopes {sup 12}C, {sup 13}C, {sup 14}N, and {sup 16}O, along with Mg, Al, Si, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu. The K and M giants exhibit the abundance signature of the first dredge-up of CN-cycle material, while the TP-AGB star shows clear evidence of the addition of {sup 12}C synthesized during {sup 4}He-burning thermal pulses and subsequent third dredge-up. A comparison of the abundances derived here with published values for these stars reveals consistent results to {approx}0.1 dex. The APOGEE spectral region and linelist is thus well suited for probing both Galactic chemical evolution, as well as internal nucleosynthesis and mixing in populations of red giants via high-resolution spectroscopy.

  16. Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products

    Science.gov (United States)

    Schollée, Jennifer E.; Schymanski, Emma L.; Stravs, Michael A.; Gulde, Rebekka; Thomaidis, Nikolaos S.; Hollender, Juliane

    2017-12-01

    High-resolution tandem mass spectrometry (HRMS2) with electrospray ionization is frequently applied to study polar organic molecules such as micropollutants. Fragmentation provides structural information to confirm structures of known compounds or propose structures of unknown compounds. Similarity of HRMS2 spectra between structurally related compounds has been suggested to facilitate identification of unknown compounds. To test this hypothesis, the similarity of reference standard HRMS2 spectra was calculated for 243 pairs of micropollutants and their structurally related transformation products (TPs); for comparison, spectral similarity was also calculated for 219 pairs of unrelated compounds. Spectra were measured on Orbitrap and QTOF mass spectrometers and similarity was calculated with the dot product. The influence of different factors on spectral similarity [e.g., normalized collision energy (NCE), merging fragments from all NCEs, and shifting fragments by the mass difference of the pair] was considered. Spectral similarity increased at higher NCEs and highest similarity scores for related pairs were obtained with merged spectra including measured fragments and shifted fragments. Removal of the monoisotopic peak was critical to reduce false positives. Using a spectral similarity score threshold of 0.52, 40% of related pairs and 0% of unrelated pairs were above this value. Structural similarity was estimated with the Tanimoto coefficient and pairs with higher structural similarity generally had higher spectral similarity. Pairs where one or both compounds contained heteroatoms such as sulfur often resulted in dissimilar spectra. This work demonstrates that HRMS2 spectral similarity may indicate structural similarity and that spectral similarity can be used in the future to screen complex samples for related compounds such as micropollutants and TPs, assisting in the prioritization of non-target compounds. [Figure not available: see fulltext.

  17. LUMINOUS BURIED ACTIVE GALACTIC NUCLEI AS A FUNCTION OF GALAXY INFRARED LUMINOSITY REVEALED THROUGH SPITZER LOW-RESOLUTION INFRARED SPECTROSCOPY

    International Nuclear Information System (INIS)

    Imanishi, Masatoshi

    2009-01-01

    We present the results of Spitzer Infrared Spectrograph 5-35 μm low-resolution spectroscopic energy diagnostics of ultraluminous infrared galaxies (ULIRGs) at z> 0.15, classified optically as non-Seyferts. Based on the equivalent widths of polycyclic aromatic hydrocarbon emission and the optical depths of silicate dust absorption features, we searched for signatures of intrinsically luminous, but optically elusive, buried active galactic nuclei (AGNs) in these optically non-Seyfert ULIRGs. We then combined the results with those of non-Seyfert ULIRGs at z IR 12 L sun . We found that the energetic importance of buried AGNs clearly increases with galaxy infrared luminosity, becoming suddenly discernible in ULIRGs with L IR > 10 12 L sun . For ULIRGs with buried AGN signatures, a significant fraction of infrared luminosities can be accounted for by the detected buried AGN and modestly obscured (A V < 20 mag) starburst activity. The implied masses of spheroidal stellar components in galaxies for which buried AGNs become important roughly correspond to the value separating red massive and blue less-massive galaxies in the local universe. Our results may support the widely proposed AGN-feedback scenario as the origin of galaxy downsizing phenomena, where galaxies with currently larger stellar masses previously had higher AGN energetic contributions and star formation originating infrared luminosities, and have finished their major star formation more quickly, due to stronger AGN feedback.

  18. kspectrum: an open-source code for high-resolution molecular absorption spectra production

    International Nuclear Information System (INIS)

    Eymet, V.; Coustet, C.; Piaud, B.

    2016-01-01

    We present the kspectrum, scientific code that produces high-resolution synthetic absorption spectra from public molecular transition parameters databases. This code was originally required by the atmospheric and astrophysics communities, and its evolution is now driven by new scientific projects among the user community. Since it was designed without any optimization that would be specific to any particular application field, its use could also be extended to other domains. kspectrum produces spectral data that can subsequently be used either for high-resolution radiative transfer simulations, or for producing statistic spectral model parameters using additional tools. This is a open project that aims at providing an up-to-date tool that takes advantage of modern computational hardware and recent parallelization libraries. It is currently provided by Méso-Star (http://www.meso-star.com) under the CeCILL license, and benefits from regular updates and improvements. (paper)

  19. Prospects for Measuring Abundances of >20 Elements with Low-resolution Stellar Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ting Yuan-Sen; Conroy, Charlie; Cargile, Phillip [Harvard–Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Rix, Hans-Walter [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany)

    2017-07-01

    Understanding the evolution of the Milky Way calls for the precise abundance determination of many elements in many stars. A common perception is that deriving more than a few elemental abundances ([Fe/H], [ α /Fe], perhaps [C/H], [N/H]) requires medium-to-high spectral resolution, R ≳ 10,000, mostly to overcome the effects of line blending. In a recent work, we presented an efficient and practical way to model the full stellar spectrum, even when fitting a large number of stellar labels simultaneously. In this paper, we quantify to what precision the abundances of many different elements can be recovered, as a function of spectroscopic resolution and wavelength range. In the limit of perfect spectral models and spectral normalization, we show that the precision of elemental abundances is nearly independent of resolution, for a fixed exposure time and number of detector pixels; low-resolution spectra simply afford much higher S/N per pixel and generally larger wavelength range in a single setting. We also show that estimates of most stellar labels are not strongly correlated with one another once R ≳ 1000. Modest errors in the line-spread function, as well as small radial velocity errors, do not affect these conclusions, and data-driven models indicate that spectral (continuum) normalization can be achieved well enough in practice. These results, to be confirmed with an analysis of observed low-resolution data, open up new possibilities for the design of large spectroscopic stellar surveys and for the reanalysis of archival low-resolution data sets.

  20. High-resolution spectra of comet C/2013 R1 (Lovejoy)

    Science.gov (United States)

    Rousselot, P.; Decock, A.; Korsun, P. P.; Jehin, E.; Kulyk, I.; Manfroid, J.; Hutsemékers, D.

    2015-08-01

    Context. High-resolution spectra of comets permit deriving the physical properties of the coma. In the optical range, relative production rates can be computed, and information about isotopic ratios and the origin of oxygen atoms can be obtained. Aims: The main objective of the work presented here was to obtain information about the chemical composition of comet C/2013 R1 (Lovejoy), a bright and long-period comet that passed perihelion (0.81 au) on 22 December 2013. Methods: We used the HARPS-North echelle spectrograph at the 3.5 m telescope TNG to obtain high-resolution spectra of comet C/2013 R1 (Lovejoy) in the optical range immediately after its perihelion passage during four consecutive nights in the period December 23 to 26, 2013. Results: Our results demonstrate the ability of HARPS-North to efficiently obtain cometary spectra. Very faint emission lines, such as those of 15NH2, have been detected, leading to a rough estimate of the 14N/15N ratio in NH2. The 12C/13C ratio was measured in the C2 lines and is equal to 80 ± 30. The oxygen lines were studied as well (green to red line intensity ratios and widths), confirming that H2O is the main parent molecule that photodissociates to produce oxygen atoms. This suggests that this comet has a high CO2 abundance. Relative production rates for C2 and NH2 were computed, but we found no significant deviation from a typical NH2/C2 ratio. Based on observations made with the Italian Telescopio Nazionale Galileo (TNG) operated on the island of La Palma by the Fundación Galileo Galilei of the INAF (Istituto Nazionale di Astrofisica) at the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias.

  1. Investigation of Effect of KBr Matrix on Drift Infrared Spectra of Some ...

    African Journals Online (AJOL)

    MBI

    2014-09-28

    Sep 28, 2014 ... mid – infrared range (wave-numbers between. 4000cm-1 to 400cm-1) ... The exact frequency at which any bond resonate is ... frequency through infrared spectroscopy, it will ... by crystal disorder and crystal symmetry causing.

  2. Infrared-transmission spectra and hydrogen content of hydrogenated amorphous silicon

    Science.gov (United States)

    Hu, Yuehi; Chen, Guanghua; Wu, Yueying; Yin, Shengyi; Gao, Zhuo; Wang, Qing; Song, Xuemei; Deng, Jinxiang

    2004-05-01

    In this paper, two kinds of methods of calculating the hydrogen content of a-Si:H thin film by means of the wagging mode and the stretching modes of infrared-transmission spectra, are investigated. The reason for the difference in these two calculation results is analyzed. If the contents of SiH2 and (SiH2) n are indicated in terms of a structure factor F=(/840+/880)//2000, it is shown that the calculation results obtained from the two different methods are almost equal when the refractive index n is approximately 3.4 or the fitting thickness is between 0.71 and 0.89 μm in the case of a small F. It is shown that the ways of fabrication of thin film can influences silicon-hydrogen bonding configuration of a-Si: H film, and different ways of fabrication can lead to different contents of SiH2 and (SiH2) n . The uniformity of the thin film with a big F is bad. In this case, there is great difference between the thickness measured by the SurfCom408A surface profile apparatus and the thickness obtained by fitting the fringes; and the hydrogen contents of a-Si:H films obtained by means of the wagging mode and the stretching modes are different, too. But the fabrication of the MWECR CVD assisted by CAT CVD can effectively restrain the formation of SiH2 and (SiH2) n .

  3. Relationship between wine scores and visible-near-infrared spectra of Australian red wines.

    Science.gov (United States)

    Cozzolino, D; Cowey, G; Lattey, K A; Godden, P; Cynkar, W U; Dambergs, R G; Janik, L; Gishen, M

    2008-06-01

    Sensory analysis of wine involves the measurement, interpretation and understanding of human responses to the properties perceived by the senses such as sight, smell and taste. The sensory evaluation of wine is often carried out by wine judges, winemakers and technical staff, and allows characterization of the quality of the wine. However, this method is lengthy, expensive, and its results depend on panel training and the specific vocabulary used by the panel. A robust, rapid, unbiased and inexpensive method to assist in quality assessment purposes will therefore be beneficial for the modern wine industry. This study aims to investigate the relationship between sensory analysis, visible (VIS) and near-infrared (NIR) spectroscopy to assess sensory properties of commercial Australian wine varieties. For the purposes of this study 118 red wine samples (Cabernet Sauvignon, Shiraz, Pinot Noir, Tempranillo, Nebbiolo and blends) graded by a panel of experienced tasters and scored according to the Australian wine show system were scanned in transmission in the VIS and NIR range (400-2,500 nm). Partial least squares regression models were developed between the overall score given by the judges and the combined VIS-NIR spectra, using full cross validation (leave-one-out method). The results showed that NIR spectroscopy was able to predict wine quality scores in red wine samples (R = 0.61 and standard error of prediction of 0.81). The practical implication of this study is that instrumental methods such as VIS-NIR spectroscopy can be used to complement sensory analysis and can facilitate the task at early stages of product development, making high-throughput screening of novel products feasible or maintaining the consistency of the product.

  4. Recent advances in the use of ASEDRA in post processing scintillator spectra for resolution enhancement

    International Nuclear Information System (INIS)

    Sjoden, G.E.

    2012-01-01

    The ASEDRA (Advanced Synthetically Enhanced Detector Resolution Algorithm, patent pending) has been successfully applied as a post processing algorithm to both sodium iodide (NaI(Tl)) and cesium iodide (CsI(Na)) scintillator detectors to synthetically enhance their realized spectral data resolution by as much as a factor of three, wherein from these detectors the 'raw' unprocessed spectra are traditionally of poor resolution. ASEDRA uses noise reduction and built-in high resolution Monte Carlo radiation transport based detector response functions (DRFs) to rapidly post-process a spectrum in a few seconds on a standard laptop; gamma lines are extracted with an accuracy that makes the scintillator detectors competitive with higher resolution, higher material cost detectors. ASEDRA differs from other tools in the field, such as Sandia's GADRAS software, in that ASEDRA performs a differential spectrum attribution and cumulative extraction from the sample spectrum, rather than an integral-based approach, as in GADRAS. Previous publications have highlighted the successful application of ASEDRA in samples with plutonium and various isotopes. A new SmartID nuclide identification package to accompany ASEDRA has recently been implemented for test and evaluation purposes for sample attribution; in addition, the application of ASEDRA+SmartID has occurred with success in long dwell cargo monitoring and SNM detection applications, enabling new protocols for HEU detection. Overall, this paper presents recent developments and results along with a discussion of follow-on steps in the development of ASEDRA as an effective field gamma spectrum analysis tool for low cost scintillators. (author)

  5. 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.

  6. Resolution Improvements in in Vivo1H NMR Spectra with Increased Magnetic Field Strength

    Science.gov (United States)

    Gruetter, Rolf; Weisdorf, Sally A.; Rajanayagan, Vasantham; Terpstra, Melissa; Merkle, Hellmut; Truwit, Charles L.; Garwood, Michael; Nyberg, Scott L.; Ugurbil, Kâmil

    1998-11-01

    The measurement of cerebral metabolites using highly homologous localization techniques and similar shimming methods was performed in the human brain at 1.5 and 4 T as well as in the dog and rat brain at 9.4 T. In rat brain, improved resolution was achieved by shimming all first- and second-order shim coils using a fully adiabatic FASTMAP sequence. The spectra showed a clear improvement in spectral resolution for all metabolite resonances with increased field strength. Changes in cerebral glutamine content were clearly observed at 4 T compared to 1.5 T in patients with hepatic encephalopathy. At 9.4 T, glutamine H4 at 2.46 ppm was fully resolved from glutamate H4 at 2.37 ppm, as was the potential resonance from γ-amino-butyric acid at 2.30 ppm and N-acetyl-aspartyl-glutamate at 2.05 ppm. Singlet linewidths were found to be as low as 6 Hz (0.015 ppm) at 9.4 T, indicating a substantial decrease in ppm linewidth with field strength. Furthermore, the methylene peak of creatine was partially resolved from phosphocreatine, indicating a close to 1:1 relationship in gray matter. We conclude that increasing the magnetic field strength increases spectral resolution also for1H NMR, which can lead to more than linear sensitivity gains.

  7. High resolution observed in 800 MHz DNP spectra of extremely rigid type III secretion needles

    International Nuclear Information System (INIS)

    Fricke, Pascal; Mance, Deni; Chevelkov, Veniamin; Giller, Karin; Becker, Stefan; Baldus, Marc; Lange, Adam

    2016-01-01

    The cryogenic temperatures at which dynamic nuclear polarization (DNP) solid-state NMR experiments need to be carried out cause line-broadening, an effect that is especially detrimental for crowded protein spectra. By increasing the magnetic field strength from 600 to 800 MHz, the resolution of DNP spectra of type III secretion needles (T3SS) could be improved by 22 %, indicating that inhomogeneous broadening is not the dominant effect that limits the resolution of T3SS needles under DNP conditions. The outstanding spectral resolution of this system under DNP conditions can be attributed to its low overall flexibility.

  8. High resolution observed in 800 MHz DNP spectra of extremely rigid type III secretion needles

    Energy Technology Data Exchange (ETDEWEB)

    Fricke, Pascal [Leibniz-Institut für Molekulare Pharmakologie, Department of Molecular Biophysics (Germany); Mance, Deni [Utrecht University, NMR Research Group, Bijvoet Center for Biomolecular Research (Netherlands); Chevelkov, Veniamin [Leibniz-Institut für Molekulare Pharmakologie, Department of Molecular Biophysics (Germany); Giller, Karin; Becker, Stefan [Max Planck Institute for Biophysical Chemistry, Department of NMR-Based Structural Biology (Germany); Baldus, Marc [Utrecht University, NMR Research Group, Bijvoet Center for Biomolecular Research (Netherlands); Lange, Adam, E-mail: alange@fmp-berlin.de [Leibniz-Institut für Molekulare Pharmakologie, Department of Molecular Biophysics (Germany)

    2016-08-15

    The cryogenic temperatures at which dynamic nuclear polarization (DNP) solid-state NMR experiments need to be carried out cause line-broadening, an effect that is especially detrimental for crowded protein spectra. By increasing the magnetic field strength from 600 to 800 MHz, the resolution of DNP spectra of type III secretion needles (T3SS) could be improved by 22 %, indicating that inhomogeneous broadening is not the dominant effect that limits the resolution of T3SS needles under DNP conditions. The outstanding spectral resolution of this system under DNP conditions can be attributed to its low overall flexibility.

  9. Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF(2).

    Science.gov (United States)

    Wang, Xuefeng; Roos, Björn O; Andrews, Lester

    2010-03-14

    Laser-ablated Th atoms react with BF(3) during condensation in excess argon at 6 K to form the first actinide borylene (FB=ThF(2)) and actinide-boron multiple bond. Three new product absorptions in the B-F and Th-F stretching regions of matrix infrared spectra are assigned to FB=ThF(2) from comparison to theoretically predicted vibrational frequencies.

  10. Strong spin-phonon coupling in infrared and Raman spectra of SrMnO.sub.3./sub..

    Czech Academy of Sciences Publication Activity Database

    Kamba, Stanislav; Goian, Veronica; Skoromets, Volodymyr; Hejtmánek, Jiří; Bovtun, Viktor; Kempa, Martin; Borodavka, Fedir; Vaněk, Přemysl; Belik, A.A.; Lee, J.H.; Pacherová, Oliva; Rabe, K.M.

    2014-01-01

    Roč. 89, č. 6 (2014), "064308-1"-"064308-9" ISSN 1098-0121 R&D Projects: GA MŠk LH13048; GA ČR GAP204/12/1163; GA MŠk LD12026; GA ČR GP14-14122P Institutional support: RVO:68378271 Keywords : multiferroics * spin-phonon coupling * infrared and Raman spectra Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  11. 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. Copyright © 2012 American Institute of Chemical Engineers (AIChE).

  12. 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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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 N 2 , Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

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

    Energy Technology Data Exchange (ETDEWEB)

    Justino, Licínia L. G., E-mail: liciniaj@ci.uc.pt; Reva, Igor; Fausto, Rui [CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra (Portugal)

    2016-07-07

    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 N{sub 2}, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

  15. Downwelling Far-Infrared Emission Spectra Measured By First at Cerro Toco, Chile and Table Mountain, California

    Science.gov (United States)

    Mast, J. C.; Mlynczak, M. G.; Cageao, R.; Kratz, D. P.; Johnson, D. G.; Mlawer, E. J.; Turner, D. D.

    2014-12-01

    The Far-Infrared Spectroscopy of the Troposphere (FIRST) instrument is a Fourier transform spectrometer developed to measure the important far-infrared spectrum between 100 and 650 cm-1. Presented here are measurements made by FIRST during two successful deployments in a ground-based configuration to measure downwelling longwave radiation at Earth's surface. The initial deployment was to Cerro Toco, Chile, where FIRST operated from August to October, 2009 as part of the Radiative Heating in Underexplored Bands Campaign (RHUBC-II) campaign. After recalibration, FIRST was deployed to the Table Mountain Facility from September through October, 2012. Spectra observed at each location are substantially different, due in large part to the order of magnitude difference in integrated precipitable water vapor (0.3 cm at Table Mountain, 0.03 cm at Cerro Toco). Dry days for both campaigns are chosen for analysis - 09/24/2009 and 10/19/2012. Also available during both deployments are coincident radiosonde temperature and water vapor vertical profiles which are used as inputs a line-by-line radiative transfer program. Comparisons between measured and modeled spectra are presented over the 200 to 800 cm-1 range. An extensive error analysis of both the measured and modeled spectra is presented. In general, the differences between the measured and modeled spectra are within their combined uncertainties.

  16. Visible and near-infrared (0.4-2.5 μm) reflectance spectra of playa evaporite minerals

    Science.gov (United States)

    Crowley, James K.

    1991-01-01

    Visible and near-infrared (VNIR; 0.4–2.4 μm) reflectance spectra were recorded for 35 saline minerals that represent the wide range of mineral and brine chemical compositions found in playa evaporite settings. The spectra show that many of the saline minerals exhibit diagnostic near-infrared absorption bands, chiefly attributable to vibrations of hydrogen-bonded structural water molecules. VNIR reflectance spectra can be used to detect minor hydrate phases present in mixtures dominated by anhydrous halite or thenardite, and therefore will be useful in combination with X ray diffraction data for characterizing natural saline mineral assemblages. In addition, VNIR reflectance spectra are sensitive to differences in sample hydration state and should facilitate in situ studies of minerals that occur as fragile, transitory dehydration products in natural salt crusts. The use of spectral reflectance measurements in playa studies should aid in mapping evaporite mineral distributions and may provide insight into the geochemical and hydrological controls on playa mineral and brine development.

  17. 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.

    2017-07-25

    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.

  18. Temperature dependence of high-resolution resonant photoemission spectra of CeSi

    International Nuclear Information System (INIS)

    Mimura, Kojiro; Noguchi, Satoru; Suzuki, Mitsuharu; Higashiguchi, Mitsuharu; Shimada, Kenya; Ichikawa, Kouichi; Taguchi, Yukihiro; Namatame, Hirofumi; Taniguchi, Masaki; Aita, Osamu

    2005-01-01

    High-resolution Ce 4d-4f resonant photoemission spectra near the Fermi level of CeSi with the Neel temperature of 5.9K have been measured at temperatures from 5.6 to 200K, in order to investigate the competition between the Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction and the Kondo effect. As temperature is decreasing down to 30K, the intensity due to the Ce 4f 5/2 1 final state increases because of the evolution of the heavy Fermion behaviour caused by the Kondo effect. The intensity, however, decreases gradually from 30 to 5.6K. This indicates that the heavy Fermion behaviour is strongly suppressed by the anti-ferromagnetic ordering due to the RKKY interaction

  19. High resolution krypton M/sub 4,5/ x-ray emission spectra

    International Nuclear Information System (INIS)

    Perera, R.C.C.; Hettrick, M.C.; Lindle, D.W.

    1987-10-01

    High resolution M/sub 4,5/ (3d → 4p) x-ray emission spectra from a krypton plasma were measured using a recently developed grazing-incidence reflection-grating monochromator/spectrometer with very high flux rates at extreme ultraviolet and soft x-ray wave lengths. The nominal resolving power of the instrument, E/ΔE, is about 300 in this energy range (∼80 eV). Three dipole-allowed 3d → 4p emission lines were observed at 80.98 eV, 80.35 eV and 79.73 eV. A broad peak at about 82.3 eV is tentatively assigned to transitions resulting from Kr 2+ , and effects of excitation energy on M/sub 4,5/ x-ray emission were observed. 9 refs., 3 figs., 1 tab

  20. NLTE ANALYSIS OF HIGH-RESOLUTION H -BAND SPECTRA. II. NEUTRAL MAGNESIUM

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM 88349-0059 (United States); Prieto, Carlos Allende, E-mail: sjr@bao.ac.cn [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

    2017-01-20

    Aiming at testing the validity of our magnesium atomic model and investigating the effects of non-local thermodynamical equilibrium (NLTE) on the formation of the H -band neutral magnesium lines, we derive the differential Mg abundances from selected transitions for 13 stars either adopting or relaxing the assumption of local thermodynamical equilibrium (LTE). Our analysis is based on high-resolution and high signal-to-noise ratio H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and optical spectra from several instruments. The absolute differences between the Mg abundances derived from the two wavelength bands are always less than 0.1 dex in the NLTE analysis, while they are slightly larger for the LTE case. This suggests that our Mg atomic model is appropriate for investigating the NLTE formation of the H -band Mg lines. The NLTE corrections for the Mg i H -band lines are sensitive to the surface gravity, becoming larger for smaller log g values, and strong lines are more susceptible to departures from LTE. For cool giants, NLTE corrections tend to be negative, and for the strong line at 15765 Å they reach −0.14 dex in our sample, and up to −0.22 dex for other APOGEE stars. Our results suggest that it is important to include NLTE corrections in determining Mg abundances from the H -band Mg i transitions, especially when strong lines are used.

  1. The production and gas phase infrared spectra of phosphorous halides, O=P-X where X=F, CI and Br

    International Nuclear Information System (INIS)

    Allaf, A.W.

    1997-05-01

    A new route has been devised, leading to the production of Pox 3 molecules where X=F, Br and I by an on-line process using phosphoryl chloride, POCL 3 as a starting material passed over heated sodium fluoride, NaF, potassium bromide, KBr and potassium iodide, K1 at 535 Centigrade, 690 Centigrade and 480 Centigrade, respectively. The low resolution gas-phase fourier transform infrared spectra reported for the first time showed strong bands centered at 1411.6, 1322.9, 1300.8 and 1285 cm - 1, assigned to υ 1 (a 1 ), the O = P stretching fundamental of POF 3 , POCL 3 , POBR 3 and POI 3 , respectively. Attempts were made to prepare POCL 2 and POBr 2 , by an on-line process using POCL 3 again but passed over heated sodium and potassium bromide for POCL 2 and POBr 2 . (author). 16 refs., 6 figs., 2 tab

  2. Marvel Analysis of the Measured High-resolution Rovibronic Spectra of TiO

    Science.gov (United States)

    McKemmish, Laura K.; Masseron, Thomas; Sheppard, Samuel; Sandeman, Elizabeth; Schofield, Zak; Furtenbacher, Tibor; Császár, Attila G.; Tennyson, Jonathan; Sousa-Silva, Clara

    2017-02-01

    Accurate, experimental rovibronic energy levels, with associated labels and uncertainties, are reported for 11 low-lying electronic states of the diatomic {}48{{Ti}}16{{O}} molecule, determined using the Marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. All levels are based on lines corresponding to critically reviewed and validated high-resolution experimental spectra taken from 24 literature sources. The transition data are in the 2-22,160 cm-1 region. Out of the 49,679 measured transitions, 43,885 are triplet-triplet, 5710 are singlet-singlet, and 84 are triplet-singlet transitions. A careful analysis of the resulting experimental spectroscopic network (SN) allows 48,590 transitions to be validated. The transitions determine 93 vibrational band origins of {}48{{Ti}}16{{O}}, including 71 triplet and 22 singlet ones. There are 276 (73) triplet-triplet (singlet-singlet) band-heads derived from Marvel experimental energies, 123(38) of which have never been assigned in low- or high-resolution experiments. The highest J value, where J stands for the total angular momentum, for which an energy level is validated is 163. The number of experimentally derived triplet and singlet {}48{{Ti}}16{{O}} rovibrational energy levels is 8682 and 1882, respectively. The lists of validated lines and levels for {}48{{Ti}}16{{O}} are deposited in the supporting information to this paper.

  3. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Vasilatou, K.; Michaud, J. M.; Baykusheva, D.; Grassi, G.; Merkt, F. [Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093 Zurich (Switzerland)

    2014-08-14

    The cyclopropene radical cation (c-C{sub 3}H{sub 4}{sup +}) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X{sup ~+} {sup 2}B{sub 2} ground electronic state of c-C{sub 3}H{sub 4}{sup +} at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C{sub 2v}-symmetric R{sub 0} structure for the ground electronic state of c-C{sub 3}H{sub 4}{sup +}. Two vibrational modes of c-C{sub 3}H{sub 4}{sup +} are found to have vibrational wave numbers below 300 cm{sup −1}, which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to the CH{sub 2} torsional mode (ν{sub 8}{sup +}, A{sub 2} symmetry) and of the second-lowest-frequency mode (≈210 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to a mode combining a CH out-of-plane with a CH{sub 2} rocking motion (ν{sub 15}{sup +}, B{sub 2} symmetry). The potential energy along the CH{sub 2} torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity.

  4. Artificial neural networks as a tool for identity confirmation of infrared spectra

    NARCIS (Netherlands)

    Visser T; Luinge HJ; LOC

    1995-01-01

    Onderzoek is uitgevoerd naar de bruikbaarheid van kunstmatige neurale netwerken als criterium voor de identiteitsbevestiging van infrarood-(IR) spectra. Doel van het onderzoek is de identificatie van spectra met hoge ruisniveaus, verkregen met behulp van gecombineeerde gaschromatografie (GC)IR

  5. Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model

    Energy Technology Data Exchange (ETDEWEB)

    Shi, L.; Ni, Y.; Drews, S. E. P.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2014-08-28

    Two intrinsic difficulties in modeling condensed-phase water with conventional rigid non-polarizable water models are: reproducing the static dielectric constants for liquid water and ice Ih, and generating the peak at about 200 cm{sup −1} in the low-frequency infrared spectrum for liquid water. The primary physical reason for these failures is believed to be the missing polarization effect in these models, and consequently various sophisticated polarizable water models have been developed. However, in this work we pursue a different strategy and propose a simple empirical scheme to include the polarization effect only on the dipole surface (without modifying a model's intermolecular interaction potential). We implement this strategy for our explicit three-body (E3B) model. Our calculated static dielectric constants and low-frequency infrared spectra are in good agreement with experiment for both liquid water and ice Ih over wide temperature ranges, albeit with one fitting parameter for each phase. The success of our modeling also suggests that thermal fluctuations about local minima and the energy differences between different proton-disordered configurations play minor roles in the static dielectric constant of ice Ih. Our analysis shows that the polarization effect is important in resolving the two difficulties mentioned above and sheds some light on the origin of several features in the low-frequency infrared spectra for liquid water and ice Ih.

  6. CRYSTALLIZATION EXPERIMENTS ON AMORPHOUS MAGNESIUM SILICATE. II. EFFECT OF STACKING FAULTS ON INFRARED SPECTRA OF ENSTATITE

    International Nuclear Information System (INIS)

    Murata, K.; Chihara, H.; Koike, C.; Takakura, T.; Imai, Y.; Tsuchiyama, A.; Noguchi, T.

    2009-01-01

    We carried out experiments of low-temperature infrared spectroscopy and transmission electron microscopy of enstatite (MgSiO 3 ) synthesized by heating of amorphous magnesium silicate. There is a discrepancy between the infrared feature of enstatite obtained in this experiment and that of fine powdered single crystals. This reflects stacking disorder of enstatite. We show that circumstellar dust emission of enstatite is similar to the infrared feature measured in this experiment. This result strongly suggests that circumstellar enstatite has abundant stacking faults and is different from the single crystal.

  7. High-resolution far-infrared observations of the galactic center

    International Nuclear Information System (INIS)

    Harvey, P.M.; Campbell, M.F.; Hoffmann, W.F.

    1976-01-01

    A map at 53 μ with 17'' resolution and three-color observations at 53 μ, 100 μ, and 175 μ with approx.30'' beams of Sgr A are presented. Sagittarius A is resolved into two main sources, one associated with the cluster of strong 10 μ sources and another approx.45'' to the southwest coincident with a weak 10 μ source. The dust temperature peaks near the strong 10 μ sources, but the 100 μ and 175 μ fluxes and the far-infrared optical depth are greatest near the southwest source. The amount of dust required to explain the far-infrared emission is comparable to that observed in absorption in the near-infrared

  8. Ground and satellite-based remote sensing of mineral dust using AERI spectra and MODIS thermal infrared window brightness temperatures

    Science.gov (United States)

    Hansell, Richard Allen, Jr.

    The radiative effects of dust aerosol on our climate system have yet to be fully understood and remain a topic of contemporary research. To investigate these effects, detection/retrieval methods for dust events over major dust outbreak and transport areas have been developed using satellite and ground-based approaches. To this end, both the shortwave and longwave surface radiative forcing of dust aerosol were investigated. The ground-based remote sensing approach uses the Atmospheric Emitted Radiance Interferometer brightness temperature spectra to detect mineral dust events and to retrieve their properties. Taking advantage of the high spectral resolution of the AERI instrument, absorptive differences in prescribed thermal IR window sub-band channels were exploited to differentiate dust from cirrus clouds. AERI data collected during the UAE2 at Al-Ain UAE was employed for dust retrieval. Assuming a specified dust composition model a priori and using the light scattering programs of T-matrix and the finite difference time domain methods for oblate spheroids and hexagonal plates, respectively, dust optical depths have been retrieved and compared to those inferred from a collocated and coincident AERONET sun-photometer dataset. The retrieved optical depths were then used to determine the dust longwave surface forcing during the UAE2. Likewise, dust shortwave surface forcing is investigated employing a differential technique from previous field studies. The satellite-based approach uses MODIS thermal infrared brightness temperature window data for the simultaneous detection/separation of mineral dust and cirrus clouds. Based on the spectral variability of dust emissivity at the 3.75, 8.6, 11 and 12 mum wavelengths, the D*-parameter, BTD-slope and BTD3-11 tests are combined to identify dust and cirrus. MODIS data for the three dust-laden scenes have been analyzed to demonstrate the effectiveness of this detection/separation method. Detected daytime dust and cloud

  9. 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

    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...... of the growing yeast biofilm, the gas correction revealed otherwise hidden variations of relevance for modeling the growth dynamics. As the presented method improved the interpretation of the principle component analysis (PCA) models, it has proven to be a valuable tool for filtering atmospheric variation in ATR...

  10. The supersoft X-ray source in V5116 Sagittarii. I. The high resolution spectra

    Science.gov (United States)

    Sala, G.; Ness, J. U.; Hernanz, M.; Greiner, J.

    2017-05-01

    Context. Classical nova explosions occur on the surface of an accreting white dwarf in a binary system. After ejection of a fraction of the envelope and when the expanding shell becomes optically thin to X-rays, a bright source of supersoft X-rays arises, powered by residual H burning on the surface of the white dwarf. While the general picture of the nova event is well established, the details and balance of accretion and ejection processes in classical novae are still full of unknowns. The long-term balance of accreted matter is of special interest for massive accreting white dwarfs, which may be promising supernova Ia progenitor candidates. Nova V5116 Sgr 2005b was observed as a bright and variable supersoft X-ray source by XMM-Newton in March 2007, 610 days after outburst. The light curve showed a periodicity consistent with the orbital period. During one third of the orbit the luminosity was a factor of seven brighter than during the other two thirds of the orbital period. Aims: In the present work we aim to disentangle the X-ray spectral components of V5116 Sgr and their variability. Methods: We present the high resolution spectra obtained with XMM-Newton RGS and Chandra LETGS/HRC-S in March and August 2007. Results: The grating spectrum during the periods of high-flux shows a typical hot white dwarf atmosphere dominated by absorption lines of N VI and N VII. During the low-flux periods, the spectrum is dominated by an atmosphere with the same temperature as during the high-flux period, but with several emission features superimposed. Some of the emission lines are well modeled with an optically thin plasma in collisional equilibrium, rich in C and N, which also explains some excess in the spectra of the high-flux period. No velocity shifts are observed in the absorption lines, with an upper limit set by the spectral resolution of 500 km s-1, consistent with the expectation of a non-expanding atmosphere so late in the evolution of the post-nova. Based on

  11. TESTING THE HYPOTHESIS THAT METHANOL MASER RINGS TRACE CIRCUMSTELLAR DISKS: HIGH-RESOLUTION NEAR-INFRARED AND MID-INFRARED IMAGING

    International Nuclear Information System (INIS)

    De Buizer, James M.; Bartkiewicz, Anna; Szymczak, Marian

    2012-01-01

    Milliarcsecond very long baseline interferometry maps of regions containing 6.7 GHz methanol maser emission have lead to the recent discovery of ring-like distributions of maser spots and the plausible hypothesis that they may be tracing circumstellar disks around forming high-mass stars. We aimed to test this hypothesis by imaging these regions in the near- and mid-infrared at high spatial resolution and compare the observed emission to the expected infrared morphologies as inferred from the geometries of the maser rings. In the near-infrared we used the Gemini North adaptive optics system of ALTAIR/NIRI, while in the mid-infrared we used the combination of the Gemini South instrument T-ReCS and super-resolution techniques. Resultant images had a resolution of ∼150 mas in both the near-infrared and mid-infrared. We discuss the expected distribution of circumstellar material around young and massive accreting (proto)stars and what infrared emission geometries would be expected for the different maser ring orientations under the assumption that the masers are coming from within circumstellar disks. Based upon the observed infrared emission geometries for the four targets in our sample and the results of spectral energy distribution modeling of the massive young stellar objects associated with the maser rings, we do not find compelling evidence in support of the hypothesis that methanol masers rings reside in circumstellar disks.

  12. MARVEL analysis of the measured high-resolution spectra of 14NH3

    International Nuclear Information System (INIS)

    Al Derzi, Afaf R.; Furtenbacher, Tibor; Tennyson, Jonathan; Yurchenko, Sergei N.; Császár, Attila G.

    2015-01-01

    Accurate, experimental rotational–vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14 NH 3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7–17 000 cm −1 region, with a large gap between 7000 and 15 000 cm −1 . The MARVEL (Measured Active Rotational–Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho- and para- 14 NH 3 , respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14 NH 3 , 8 for ortho- and 22 for para- 14 NH 3 . The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho- and para- 14 NH 3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe first-principles database, determined previously. The lists of validated lines and levels for 14 NH 3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14 NH 3 ; these lines are also deposited in the Supporting Information to this paper

  13. MARVEL analysis of the measured high-resolution spectra of 14NH3

    Science.gov (United States)

    Al Derzi, Afaf R.; Furtenbacher, Tibor; Tennyson, Jonathan; Yurchenko, Sergei N.; Császár, Attila G.

    2015-08-01

    Accurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14NH3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm-1 region, with a large gap between 7000 and 15 000 cm-1. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho- and para-14NH3, respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14NH3, 8 for ortho- and 22 for para-14NH3. The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho- and para-14NH3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe first-principles database, determined previously. The lists of validated lines and levels for 14NH3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14NH3; these lines are also deposited in the Supporting Information to this paper.

  14. Pre-processing of Fourier transform infrared spectra by means of multivariate analysis implemented in the R environment.

    Science.gov (United States)

    Banas, Krzysztof; Banas, Agnieszka; Gajda, Mariusz; Pawlicki, Bohdan; Kwiatek, Wojciech M; Breese, Mark B H

    2015-04-21

    Pre-processing of Fourier transform infrared (FTIR) spectra is typically the first and crucial step in data analysis. Very often hyperspectral datasets include the regions characterized by the spectra of very low intensity, for example two-dimensional (2D) maps where the areas with only support materials (like mylar foil) are present. In that case segmentation of the complete dataset is required before subsequent evaluation. The method proposed in this contribution is based on a multivariate approach (hierarchical cluster analysis), and shows its superiority when compared to the standard method of cutting-off by using only the mean spectral intensity. Both techniques were implemented and their performance was tested in the R statistical environment - open-source platform - that is a favourable solution if the repeatability and transparency are the key aspects.

  15. Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

    NARCIS (Netherlands)

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

    2009-01-01

    Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

  16. Infrared reflection spectra of multilayer epitaxial heterostructures with embedded InAs and GaAs layers

    International Nuclear Information System (INIS)

    Seredin, P. V.; Domashevskaya, E. P.; Lukin, A. N.; Arsent'ev, I. N.; Vinokurov, D. A.; Tarasov, I. S.

    2008-01-01

    The effect of the thickness of embedded InAs and GaAs layers on the infrared reflection spectra of lattice vibrations for AlInAs/InAs/AlInAs, InGaAs/GaAs/InGaAs, and AlInAs/InGaAs/GaAs/InGaAs/AlInAs multilayer epitaxial heterostructures grown by MOC hydride epitaxy on InP (100) substrates is studied. Relative stresses emerging in the layers surrounding the embedded layers with variation in the number of monolayers from which the quantum dots are formed and with variation the thickness of the layers themselves surrounding the embedded layers are evaluated.

  17. Synthesis and purification of some alkyl phenanthrenes and presentation of their infrared, ultraviolet, nuclear magnetic resonance and mass spectra

    International Nuclear Information System (INIS)

    Persaud, K.

    1965-01-01

    We have carried out the synthesis of: - phenanthrene - its five monomethyl derivatives - three dimethyl derivatives - two trimethyl derivatives. We have then purified these products as well as a certain number of others obtained from various sources. We have been able to obtain in the majority of cases, a purity of 99.5 per cent or over, these figures being obtained by low voltage mass spectrometry. Finally we have recorded the infrared, ultraviolet, nuclear magnetic resonance and mass spectra of these products for which an atlas has been drawn up. (author) [fr

  18. Infrared spectra of 4HeH+, 4HeD+, 3HeH+, and 3HeD+

    International Nuclear Information System (INIS)

    Crofton, M.W.; Altman, R.S.; Haese, N.N.; Oka, T.

    1989-01-01

    Isotopic species of the HeH + molecular ion provide an excellent testing ground for studying isotopic dependence of vibration--rotation constants because of the small masses of He and H isotopes. We have observed infrared spectra of the hot band v=2 left-arrow 1 of HeH + and fundamental bands of isotopic species HeD + , 3 HeH + , and 3 HeD + , and obtained the Dunham coefficients Y kl , and the isotopically independent parameters U kl , Δ He kl , and Δ H kl

  19. CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4: Infrared spectra, radiative efficiencies, and global warming potentials

    International Nuclear Information System (INIS)

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

    2016-01-01

    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): CH_3Cl, 660–780 cm"−"1, (3.89±0.19)×10"−"1"8; CH_2Cl_2, 650–800 cm"−"1, (2.16±0.11)×10"−"1"7; CHCl_3, 720–810 cm"−"1, (4.08±0.20)×10"−"1"7; and CCl_4, 730–825 cm"−"1, (6.30±0.31)×10"−"1"7. CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 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. - Highlights: • Infrared spectra reported for CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4. • REs of CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 are 0.004, 0.028, 0.070, and 0.174 W m"−"2 ppb"−"1, respectively. • GWPs of CH_3Cl, CH_2Cl_2, CHCl_3, and CCl_4 are 5, 8, 15, and 1775, respectively.

  20. 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

    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...... 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......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...

  1. NIR-Red Spectra-Based Disaggregation of SMAP Soil Moisture to 250 m Resolution Based on SMAPEx-4/5 in Southeastern Australia

    Directory of Open Access Journals (Sweden)

    Nengcheng Chen

    2017-01-01

    Full Text Available To meet the demand of regional hydrological and agricultural applications, a new method named near infrared-red (NIR-red spectra-based disaggregation (NRSD was proposed to perform a disaggregation of Soil Moisture Active Passive (SMAP products from 36 km to 250 m resolution. The NRSD combined proposed normalized soil moisture index (NSMI with SMAP data to obtain 250 m resolution soil moisture mapping. The experiment was conducted in southeastern Australia during SMAP Experiments (SMAPEx 4/5 and validated with the in situ SMAPEx network. Results showed that NRSD performed a decent downscaling (root-mean-square error (RMSE = 0.04 m3/m3 and 0.12 m3/m3 during SMAPEx-4 and SMAPEx-5, respectively. Based on the validation, it was found that the proposed NSMI was a new alternative indicator for denoting the heterogeneity of soil moisture at sub-kilometer scales. Attributed to the excellent performance of the NSMI, NRSD has a higher overall accuracy, finer spatial representation within SMAP pixels and wider applicable scope on usability tests for land cover, vegetation density and drought condition than the disaggregation based on physical and theoretical scale change (DISPATCH has at 250 m resolution. This revealed that the NRSD method is expected to provide soil moisture mapping at 250-resolution for large-scale hydrological and agricultural studies.

  2. Microwave, infrared and Raman spectra, adjusted r{sub 0} structural parameters, conformational stability, and vibrational assignment of cyclopropylfluorosilane

    Energy Technology Data Exchange (ETDEWEB)

    Panikar, Savitha S. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Guirgis, Gamil A.; Eddens, Matthew T.; Dukes, Horace W. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Conrad, Andrew R.; Tubergen, Michael J. [Department of Chemistry, Kent State University, Kent, OH 44242 (United States); Gounev, Todor K. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Durig, James R., E-mail: durigj@umkc.edu [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States)

    2013-03-29

    Highlights: ► The most stable gauche conformer has been identified from microwave spectra. ► Enthalpy difference has been determined between the two forms. ► Adjusted r{sub 0} structures were obtained for the gauche form. ► Ab initio calculations were performed for the two conformers. - Abstract: FT-microwave, infrared spectra of gas and Raman spectra of liquid for cyclopropylfluorosilane, c-C{sub 3}H{sub 5}SiH{sub 2}F have been recorded. 51 transitions for the {sup 28}Si, {sup 29}Si, and {sup 30}Si isotopomers have been assigned for the gauche conformer. Enthalpy differences in xenon solution by variable temperature infrared spectra between the more stable gauche and lesser stable cis form gave 109 ± 9 cm{sup −1}. From the microwave rotational constants for the three isotopomers ({sup 28}Si, {sup 29}Si, {sup 30}Si) combined with structural parameters predicted from MP2(full)/6-311+G(d, p) calculations, adjusted r{sub 0} structural parameters were obtained for the gauche conformer. The heavy atom distances (Å): Si–C{sub 2} = 1.836(3); C{sub 2}–C{sub 4} = 1.525(3); C{sub 2}–C{sub 5} = 1.519(3); C{sub 4}–C{sub 5} = 1.494(3); Si–F = 1.594(3) and angles (°): ∠CSiF = 111.2(5); ∠SiC{sub 2}C{sub 4} = 117.5(5); ∠SiC{sub 2}C{sub 5} = 119.2(5). To support the vibrational assignments, MP2(full)/6-31G(d) calculations were carried out. Results are discussed and compared to the corresponding properties of some similar molecules.

  3. LAMOST OBSERVATIONS IN THE KEPLER FIELD. I. DATABASE OF LOW-RESOLUTION SPECTRA

    Energy Technology Data Exchange (ETDEWEB)

    Cat, P. De; Ren, A. B.; Yang, X. H. [Royal observatory of Belgium, Ringlaan 3, B-1180 Brussel (Belgium); Fu, J. N. [Department of Astronomy, Beijing Normal University, 19 Avenue Xinjiekouwai, Beijing 100875 (China); Shi, J. R.; Luo, A. L.; Yang, M.; Wang, J. L.; Zhang, H. T.; Shi, H. M.; Zhang, W. [Key Lab for Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China); Dong, Subo [Kavli Institute for Astronomy and Astrophysics, Peking University, Yi He Yuan Road 5, Hai Dian District, Beijing, 100871 (China); Catanzaro, G.; Frasca, A. [INAF—Osservatorio Astrofisico di Catania, Via S. Sofia 78, I-95123 Catania (Italy); Corbally, C. J. [Vatican Observatory Research Group, Steward Observatory, Tucson, AZ 85721-0065 (United States); Gray, R. O. [Department of Physics and Astronomy, Appalachian State University, Boone, NC 28608 (United States); Żakowicz, J. Molenda- [Astronomical Institute of the University of Wrocław, ul. Kopernika 11, 51-622 Wrocław (Poland); Uytterhoeven, K. [Instituto de Astrofísica de Canarias (IAC), E-38200 La Laguna, Tenerife (Spain); Briquet, M. [Institut d’Astrophysique et de Géophysique, Université de Liège, Allée du 6 Août 19C, B-4000 Liège (Belgium); Bruntt, H., E-mail: Peter.DeCat@oma.be [Stellar Astrophysics Center, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); and others

    2015-09-15

    The nearly continuous light curves with micromagnitude precision provided by the space mission Kepler are revolutionizing our view of pulsating stars. They have revealed a vast sea of low-amplitude pulsation modes that were undetectable from Earth. The long time base of Kepler light curves allows for the accurate determination of the frequencies and amplitudes of pulsation modes needed for in-depth asteroseismic modeling. However, for an asteroseismic study to be successful, the first estimates of stellar parameters need to be known and they cannot be derived from the Kepler photometry itself. The Kepler Input Catalog provides values for the effective temperature, surface gravity, and metallicity, but not always with sufficient accuracy. Moreover, information on the chemical composition and rotation rate is lacking. We are collecting low-resolution spectra for objects in the Kepler field of view with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (lamost, Xinglong observatory, China). All of the requested fields have now been observed at least once. In this paper, we describe those observations and provide a useful database for the whole astronomical community.

  4. High-resolution vacuum-ultraviolet photoabsorption spectra of 1-butyne and 2-butyne

    Energy Technology Data Exchange (ETDEWEB)

    Jacovella, U. [Laboratorium für Physikalische Chemie, ETH Zürich, 8093 Zürich (Switzerland); Holland, D. M. P. [STFC, Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Boyé-Péronne, S.; Gans, B. [Institut des Sciences Moléculaires d’Orsay, UMR 8214, CNRS and Université Paris-Sud, F-91405 Orsay (France); Oliveira, N. de; Joyeux, D.; Archer, L. E. [Synchrotron Soleil, L’Orme des Merisiers, F-91192 Gif-sur-Yvette (France); Lucchese, R. R. [Department of Chemistry, Texas A& M University, College Station, Texas 77843 (United States); Xu, H.; Pratt, S. T. [Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2015-07-21

    The absolute photoabsorption cross sections of 1- and 2-butyne have been recorded at high resolution by using the vacuum-ultraviolet Fourier-Transform spectrometer at the SOLEIL Synchrotron. Both spectra show more resolved structure than previously observed, especially in the case of 2-butyne. In this work, we assess the potential importance of Rydberg states with higher values of orbital angular momentum, l, than are typically observed in photoabsorption experiments from ground state molecules. We show how the character of the highest occupied molecular orbitals in 1- and 2-butyne suggests the potential importance of transitions to such high-l (l = 3 and 4) Rydberg states. Furthermore, we use theoretical calculations of the partial wave composition of the absorption cross section just above the ionization threshold and the principle of continuity of oscillator strength through an ionization threshold to support this conclusion. The new absolute photoabsorption cross sections are discussed in light of these arguments, and the results are consistent with the expectations. This type of argument should be valuable for assessing the potential importance of different Rydberg series when sufficiently accurate direct quantum chemical calculations are difficult, for example, in the n ≥ 5 manifolds of excited states of larger molecules.

  5. A new automated assign and analysing method for high-resolution rotationally resolved spectra using genetic algorithms

    NARCIS (Netherlands)

    Meerts, W.L.; Schmitt, M.

    2006-01-01

    This paper describes a numerical technique that has recently been developed to automatically assign and fit high-resolution spectra. The method makes use of genetic algorithms (GA). The current algorithm is compared with previously used analysing methods. The general features of the GA and its

  6. Adding a dimension to the infrared spectra of interfaces using heterodyne detected 2D sum-frequency generation (HD 2D SFG) spectroscopy.

    Science.gov (United States)

    Xiong, Wei; Laaser, Jennifer E; Mehlenbacher, Randy D; Zanni, Martin T

    2011-12-27

    In the last ten years, two-dimensional infrared spectroscopy has become an important technique for studying molecular structures and dynamics. We report the implementation of heterodyne detected two-dimensional sum-frequency generation (HD 2D SFG) spectroscopy, which is the analog of 2D infrared (2D IR) spectroscopy, but is selective to noncentrosymmetric systems such as interfaces. We implement the technique using mid-IR pulse shaping, which enables rapid scanning, phase cycling, and automatic phasing. Absorptive spectra are obtained, that have the highest frequency resolution possible, from which we extract the rephasing and nonrephasing signals that are sometimes preferred. Using this technique, we measure the vibrational mode of CO adsorbed on a polycrystalline Pt surface. The 2D spectrum reveals a significant inhomogenous contribution to the spectral line shape, which is quantified by simulations. This observation indicates that the surface conformation and environment of CO molecules is more complicated than the simple "atop" configuration assumed in previous work. Our method can be straightforwardly incorporated into many existing SFG spectrometers. The technique enables one to quantify inhomogeneity, vibrational couplings, spectral diffusion, chemical exchange, and many other properties analogous to 2D IR spectroscopy, but specifically for interfaces.

  7. 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

    2017-08-01

    Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.

  8. Multivariate curve resolution applied to infrared reflection measurements of soil contaminated with an organophosphorus analyte.

    Science.gov (United States)

    Gallagher, Neal B; Blake, Thomas A; Gassman, Paul L; Shaver, Jeremy M; Windig, Willem

    2006-07-01

    Multivariate curve resolution (MCR) is a powerful technique for extracting chemical information from measured spectra of complex mixtures. A modified MCR technique that utilized both measured and second-derivative spectra to account for observed sample-to-sample variability attributable to changes in soil reflectivity was used to estimate the spectrum of dibutyl phosphate (DBP) adsorbed on two different soil types. This algorithm was applied directly to measurements of reflection spectra of soils coated with analyte without resorting to soil preparations such as grinding or dilution in potassium bromide. The results provided interpretable spectra that can be used to guide strategies for detection and classification of organic analytes adsorbed on soil. Comparisons to the neat DBP liquid spectrum showed that the recovered analyte spectra from both soils showed spectral features from methyl, methylene, hydroxyl, and P=O functional groups, but most conspicuous was the absence of the strong PO-(CH2)3CH3 stretch absorption at 1033 cm(-1). These results are consistent with those obtained previously using extended multiplicative scatter correction.

  9. Exploring the Spatial Resolution of the Photothermal Beam Deflection Technique in the Infrared Region

    CERN Document Server

    Seidel, Wolfgang

    2004-01-01

    In photothermal beam deflection spectroscopy (PTBD) generating and detection of thermal waves occur generally in the sub-millimeter length scale. Therefore, PTBD provides spatial information about the surface of the sample and permits imaging and/or microspectrometry. Recent results of PTBD experiments are presented with a high spatial resolution which is near the diffraction limit of the infrared pump beam (CLIO-FEL). We investigated germanium substrates showing restricted O+-doped regions with an infrared absorption line at a wavelength around 11.6 microns. The spatial resolution was obtained by strongly focusing the probe beam (i.e. a HeNe laser) on a sufficiently small spot. The strong divergence makes it necessary to refocus the probe beam in front of the position detector. The influence of the focusing elements on spatial resolution and signal-to-noise ratio is discussed. In future studies we expect an enhanced spatial resolution due to an extreme focusing of the probe beam leading to a highly sensitive...

  10. Detection of organic compound signatures in infra-red, limb emission spectra observed by the MIPAS-B2 balloon instrument

    Directory of Open Access Journals (Sweden)

    J. J. Remedios

    2007-01-01

    Full Text Available Organic compounds play a central role in troposphere chemistry and increasingly are a viable target for remote sensing observations. In this paper, infra-red spectral features of three organic compounds are investigated in thermal emission spectra recorded on a flight on 8 May 1998 near Aire sur l'Adour by a balloon-borne instrument, MIPAS-B2, operating at high spectral resolution. It is demonstrated, for the first time, that PAN and acetone can be detected in infra-red remote sensing spectra of the upper troposphere; detection results are presented at tangent altitudes of 10.4 km and 7.5 km (not acetone. In addition, the results provide the first observation of spectral features of formic acid in thermal emission, as opposed to solar occultation, and confirm that concentrations of this gas are measurable in the mid-latitude upper troposphere, given accurate spectroscopic data. For PAN, two bands are observed centred at 794 cm−1 and 1163 cm−1. For acetone and formic acid, one band has been detected for each so far with band centres at 1218 cm−1 and 1105 cm−1 respectively. Mixing ratios inferred at 10.4 km tangent altitude are 180 pptv and 530 pptv for PAN and acetone respectively, and 200 pptv for formic acid with HITRAN 2000 spectroscopy. Accuracies are on the order of 15 to 40%. The detection technique applied here is verified by examining weak but known signatures of CFC-12 and HCFC-22 in the same spectral regions as those of the organic compounds, with results confirming the quality of both the instrument and the radiative transfer model. The results suggest the possibility of global sensing of the organic compounds studied here which would be a major step forward in verifying and interpreting global tropospheric model calculations.

  11. Infrared and Raman Spectra of Magnesium Ammonium Phosphate Hexahydrate (Struvite) and its Isomorphous Analogues. VIII. Spectra of Protiated and Partially Deuterated Magnesium Rubidium Phosphate Hexahydrate and Magnesium Thallium Phosphate Hexahydrate.

    Science.gov (United States)

    Soptrajanov, Bojan; Cahil, Adnan; Najdoski, Metodija; Koleva, Violeta; Stefov, Viktor

    2011-09-01

    The infrared and Raman spectra of magnesium rubidium phosphate hexahydrate MgRbPO4 • 6H2O and magnesium thallium phosphate hexahydrate, MgTlPO4 • 6H2O were recorded at room temperature (RT) and the boiling temperature of liquid nitrogen (LNT). To facilitate their analysis, also recorded were the spectra of partially deuterated analogues with varying content of deuterium. The effects of deuteration and those of lowering the temperature were the basis of the conclusions drawn regarding the origin of the observed bands which were assigned to vibrations which are predominantly localized in the water molecules (four crystallographically different types of such molecules exist in the structures) and those with PO43- character. It was concluded that in some cases coupling of phosphate and water vibrations is likely to take place. The appearance of the infrared spectra in the O-H stretching regions of the infrared spectra is explained as being the result of an extensive overlap of bands due to components of the fundamental stretching modes of the H2O units with a possible participation of bands due to second-order transitions. A broad band reminiscent of the B band of the well-known ABC trio characteristic of spectra of substances containing strong hydrogen bonds in their structure was found around 2400 cm-1 in the infrared spectra of the two studied compounds.

  12. Alternative interpretation of infrared spectra of the zeolite NaHY and 1-butene system

    Energy Technology Data Exchange (ETDEWEB)

    Foerster, H.; Seelemann, R.

    1979-01-01

    A Fourier transform IR study of the adsorption and isomerization of n-butenes on type A zeolites showed an essential similarity of the IR spectra of pure 1-butene absorbed on NaY and NaA zeolites. This led to an interpretation of the IR spectra of 1-butene on NaHY zeolites in terms of the isomerization to the cis- and trans-2-butene, rather than oligomerization on NaY and oligomerization, isomerization, fragmentation, or further side reaction on NaHY, as suggested by Ceckiewicz et al. The temperature-programed desorption measurements at temperatures up to 700/sup 0/K used by Ceckiewicz to analyze IR spectra taken at room temperature seem to be unsuitable for this purpose since subsequent reactions at higher temperatures cannot be ruled out.

  13. Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

    International Nuclear Information System (INIS)

    Huang, Yu-Hsuan; Li, Jun; Guo, Hua; Lee, Yuan-Pern

    2015-01-01

    The simplest Criegee intermediate CH 2 OO is important in atmospheric chemistry. It has been detected in the reaction of CH 2 I + O 2 with various spectral methods, including infrared spectroscopy; infrared absorption of CH 2 OO was recorded at resolution 1.0 cm −1 in our laboratory. We have improved our system and recorded the infrared spectrum of CH 2 OO at resolution 0.25 cm −1 with rotational structures partially resolved. Observed vibrational wavenumbers and relative intensities are improved from those of the previous report and agree well with those predicted with quantum-mechanical calculations using the MULTIMODE method on an accurate potential energy surface. Observed rotational structures also agree with the simulated spectra according to theoretical predictions. In addition to derivation of critical vibrational and rotational parameters of the vibrationally excited states to confirm the assignments, the spectrum with improved resolution provides new assignments for bands 2ν 9 at 1234.2 cm −1 and ν 5 at 1213.3 cm −1 ; some hot bands and combination bands are also tentatively assigned

  14. 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.

  15. Nimbus-2 High-Resolution Infrared Radiometer (HRIR) Imagery of Cloud Cover at Night on 70 mm Film V001

    Data.gov (United States)

    National Aeronautics and Space Administration — The HRIRN2IM data product contains scanned negatives of photofacsimile 70mm film strips from the Nimbus-2 High-Resolution Infrared Radiometer. The images contain...

  16. Astronomy at high angular resolution a compendium of techniques in the visible and near-infrared

    CERN Document Server

    Hussain, Gaitee; Berger, Jean-Philippe; Schmidtobreick, Linda

    2016-01-01

    This book offers an essential compendium of astronomical high-resolution techniques. Recent years have seen considerable developments in such techniques, which are critical to advances in many areas of astronomy. As reflected in the book, these techniques can be divided into direct methods, interferometry, and reconstruction methods, and can be applied to a huge variety of astrophysical systems, ranging from planets, single stars and binaries to active galactic nuclei, providing angular resolution in the micro- to tens of milliarcsecond scales. Written by experts in their fields, the chapters cover adaptive optics, aperture masking imaging, spectra disentangling, interferometry, lucky imaging, Roche tomography, imaging with interferometry, interferometry of AGN, AGN reverberation mapping, Doppler- and magnetic imaging of stellar surfaces, Doppler tomography, eclipse mapping, Stokes imaging, and stellar tomography. This book is intended to enable a next generation of astronomers to apply high-resolution techni...

  17. Constraints on Circumstellar Dust Grain Sizes from High Spatial Resolution Observations in the Thermal Infrared

    Science.gov (United States)

    Bloemhof, E. E.; Danen, R. M.; Gwinn, C. R.

    1996-01-01

    We describe how high spatial resolution imaging of circumstellar dust at a wavelength of about 10 micron, combined with knowledge of the source spectral energy distribution, can yield useful information about the sizes of the individual dust grains responsible for the infrared emission. Much can be learned even when only upper limits to source size are available. In parallel with high-resolution single-telescope imaging that may resolve the more extended mid-infrared sources, we plan to apply these less direct techniques to interpretation of future observations from two-element optical interferometers, where quite general arguments may be made despite only crude imaging capability. Results to date indicate a tendency for circumstellar grain sizes to be rather large compared to the Mathis-Rumpl-Nordsieck size distribution traditionally thought to characterize dust in the general interstellar medium. This may mean that processing of grains after their initial formation and ejection from circumstellar atmospheres adjusts their size distribution to the ISM curve; further mid-infrared observations of grains in various environments would help to confirm this conjecture.

  18. Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study

    Directory of Open Access Journals (Sweden)

    Andrea Alparone

    2013-01-01

    Full Text Available IR and Raman spectra of selenophene and of its perdeuterated isotopomer have been obtained in gas phase through density-functional theory (DFT computations. Vibrational wavenumbers have been calculated using harmonic and anharmonic second-order perturbation theory (PT2 procedures with the B3LYP method and the 6-311 basis set. Anharmonic overtones have been determined by means of the PT2 method. The introduction of anharmonic terms decreases the harmonic wavenumbers, giving a significantly better agreement with the experimental data. The most significant anharmonic effects occur for the C–H and C–D stretching modes, the observed H/D isotopic wavenumber redshifts being satisfactorily reproduced by the PT2 computations within 6–20 cm−1 (1–3%. In the spectral region between 500 cm−1 and 1500 cm−1, the IR spectra are dominated by the out-of-plane C–H (C–D bending transition, whereas the Raman spectra are mainly characterized by a strong peak mainly attributed to the C=C + C–C bonds stretching vibration with the contribution of the in-plane C–H (C–D bending deformation. The current results confirm that the PT2 approach combined with the B3LYP/6-311 level of calculation is a satisfactory choice for predicting vibrational spectra of cyclic molecules.

  19. High-Resolution X-Ray Spectra of the Symbiotic Star SS73 17

    Science.gov (United States)

    Eze, R. N. C.; Luna, G. J. M.; Smith, R. K.

    2010-01-01

    SS73 17 was an innocuous Mira-type symbiotic star until the International Gamma-Ray Astrophysics Laboratory and Swift discovered its bright hard X-ray emission, adding it to the small class of "hard X-ray emitting symbiotics." Suzaku observations in 2006 then showed it emits three bright iron lines as well, with little to no emission in the 0.3-2.0 keV bandpass. We present here follow-up observations with the Chandra High Energy Transmission Grating and Suzaku that confirm the earlier detection of strong emission lines of Fe K(alpha) fluorescence, Fe XXV and Fe XXVI but also show significantly more soft X-ray emission. The high-resolution spectrum also shows emission lines of other highly ionized ions as Si xiv and possibly S XVI. In addition, a re-analysis of the 2006 Suzaku data using the latest calibration shows that the hard (15-50 keV) X-ray emission is brighter than previously thought and remains constant in both the 2006 and 2008 data. The G ratio calculated from the Fe xxv lines shows that these lines are thermal, not photoionized, in origin.With the exception of the hard X-ray emission, the spectra from both epochs can be fit using thermal radiation assuming a differential emission measure based on a cooling-flow model combined with a full and partial absorber. We show that acceptable fits can be obtained for all the data in the 1-10 keV band varying only the partial absorber. Based on the temperature and accretion rate, the thermal emission appears to be arising from the boundary layer between the accreting white dwarf and the accretion disk.

  20. HIGH-RESOLUTION X-RAY SPECTRA OF THE SYMBIOTIC STAR SS73 17

    International Nuclear Information System (INIS)

    Eze, R. N. C.; Luna, G. J. M.; Smith, R. K.

    2010-01-01

    SS73 17 was an innocuous Mira-type symbiotic star until the International Gamma-Ray Astrophysics Laboratory and Swift discovered its bright hard X-ray emission, adding it to the small class of 'hard X-ray emitting symbiotics'. Suzaku observations in 2006 then showed it emits three bright iron lines as well, with little to no emission in the 0.3-2.0 keV bandpass. We present here follow-up observations with the Chandra High Energy Transmission Grating and Suzaku that confirm the earlier detection of strong emission lines of Fe Kα fluorescence, Fe XXV and Fe XXVI but also show significantly more soft X-ray emission. The high-resolution spectrum also shows emission lines of other highly ionized ions as Si XIV and possibly S XVI. In addition, a re-analysis of the 2006 Suzaku data using the latest calibration shows that the hard (15-50 keV) X-ray emission is brighter than previously thought and remains constant in both the 2006 and 2008 data. The G ratio calculated from the Fe XXV lines shows that these lines are thermal, not photoionized, in origin. With the exception of the hard X-ray emission, the spectra from both epochs can be fit using thermal radiation assuming a differential emission measure based on a cooling-flow model combined with a full and partial absorber. We show that acceptable fits can be obtained for all the data in the 1-10 keV band varying only the partial absorber. Based on the temperature and accretion rate, the thermal emission appears to be arising from the boundary layer between the accreting white dwarf and the accretion disk.

  1. Far-infrared spectra of yttrium-doped gold clusters Au(n)Y (n=1-9).

    Science.gov (United States)

    Lin, Ling; Claes, Pieterjan; Gruene, Philipp; Meijer, Gerard; Fielicke, André; Nguyen, Minh Tho; Lievens, Peter

    2010-06-21

    The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters Au(n)Y (n=1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the Au(n)Y cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the Au(n)Y clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au(4)Y and Au(9)Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.

  2. A rapid method to screen for cell-wall mutants using discriminant analysis of Fourier transform infrared spectra

    International Nuclear Information System (INIS)

    Chen LiMei; Carpita, N.C.; Reiter, W.D.; Wilson, R.H.; Jeffries, C.; McCann, M.C.

    1998-01-01

    We have developed a rapid method to screen large numbers of mutant plants for a broad range of cell wall phenotypes using Fourier transform infrared (FTIR) microspectroscopy of leaves. We established and validated a model that can discriminate between the leaves of wild-type and a previously defined set of cell-wall mutants of Arabidopsis. Exploratory principal component analysis indicated that mutants deficient in different cell-wall sugars can be distinguished from each other. Discrimination of cell-wall mutants from wild-type was independent of variability in starch content or additional unrelated mutations that might be present in a heavily mutagenised population. We then developed an analysis of FTIR spectra of leaves obtained from over 1000 mutagenised flax plants, and selected 59 plants whose spectral variation from wild-type was significantly out of the range of a wild-type population, determined by Mahalanobis distance. Cell wall sugars from the leaves of selected putative mutants were assayed by gas chromatography-mass spectrometry and 42 showed significant differences in neutral sugar composition. The FTIR spectra indicated that six of the remaining 17 plants have altered ester or protein content. We conclude that linear discriminant analysis of FTIR spectra is a robust method to identify a broad range of structural and architectural alterations in cell walls, appearing as a consequence of developmental regulation, environmental adaptation or genetic modification. (author)

  3. Combined effect of solvents and gamma irradiation on the infrared absorption spectra of polyethylene terephthalate

    International Nuclear Information System (INIS)

    Rabie, S.M.; ElBially, A.; Elshourbaguie, S.

    1991-01-01

    The combined effect of solvents and gamma irradiation on the intensities of infrared absorption bands of polyethylene terephthalate, particularly the bands sensitive to conformational changes, were studied. The results revealed that solvent treatment of PET results in significant changes in the intensities of its infrared absorption bands and the exposure of PET to gamma radiation in the presence of solvents helps in the appearance of the two bands at 1550 and 1630 cm . Also, the combined effect of solvents and gamma irradiation on the intensities of the absorption bands is greater than the effect of each agent alone. The extent of the induced changes depends on the nature of solvent and the applied dosage. Further more, for any given solvent or dosage, the rate of change of the intensities of the trans band is not equal to that of the gauche bands.3 fig

  4. Infrared spectra of proton transfer complexes of the cycleanine alkaloid in solid state

    Science.gov (United States)

    Kasende, Okuma E.; de Waal, D.

    2003-01-01

    Proton transfer complexes obtained between the cycleanine alkaloid and hydrogen chloride, hydrogen bromide and nitric acids have been investigated by infrared spectroscopic technique between 4000 and 400 cm -1 in KBr. The vibrational perturbations brought about by proton transfer complex formation, discussed in terms of preferred site of interaction, show that the proton of the inorganic acids is transferred to cycleanine through one of its N sites.

  5. High-Quality Medium-Resolution Gamma-Ray Spectra from Certified Reference Uranium and Plutonium Materials

    International Nuclear Information System (INIS)

    Zsigrai, J.; Muehleisen, A.; ); Weber, A.-L.; Funk, P.; Berlizov, A.; Mintcheva, J.

    2015-01-01

    The Institute of Transuranium Elements (ITU) has made an effort to record a collection of medium resolution gamma-ray spectra from well-characterized U and Pu certified reference materials CRM-171 (also known as SRM-969), CBNM-271, and Harwell PIDIE standards. The goal of this exercise was twofold: (i) to complement the international database of reference gamma-ray spectra with high-quality data for medium resolution spectrometers, and (ii) to feed Phase I of the U/Pu isotopic inter-comparison exercise that is being jointly organized by the ESARDA NDA Working Group and IAEA. Phase II of the exercise will be fed by similar spectra recorded by Institute for Radiological Protection and Nuclear Safety (IRSN). These activities are supported through a joint Member State Support Programmes (MSSP) task and aimed at delivering reliable methodologies for the determination of U/Pu isotopic composition using medium resolution gamma-spectrometers. The latter have obvious benefits for in-field applications, amongst which are better usability, portability and maintainability. As the spectra will be made available online for software developers and end users, ultimately this will also contribute to sustainability as well as the improved and validated performance of existing U/Pu isotopic codes. The spectra were recorded using the IAEA's standard Lanthanum Bromide (LaBr3(Ce)) (2.0'' x 0.5'') and Cadmium Zink Telluride (CdZnTe) (500 mm''3) detectors and acquisition electronics. Aiming to acquire the highest quality reference data, the spectra were measured for long acquisition times, ensuring very good counting statistics across potentially useful spectral intervals — up to 1 MeV for the CdZnTe and up to 2.6 MeV for the LaBr3(Ce) detectors. Great attention was also paid to ensure that the measurement geometry was stable and reproducible, and the spectra had minimum influence from background radiation and pile-up effects. The paper will briefly

  6. 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

  7. A high-resolution atlas of the infrared spectrum of the Sun and the Earth atmosphere from space. Volume 3: Key to identification of solar features

    Science.gov (United States)

    Geller, Murray

    1992-01-01

    During the period April 29 through May 2, 1985, the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment was operated as part of the Spacelab-3 (SL-3) payload on the shuttle Challenger. The instrument, a Fourier transform spectrometer, recorded over 2000 infrared solar spectra from an altitude of 360 km. Although the majority of the spectra were taken through the limb of the Earth's atmosphere in order to better understand its composition, several hundred of the 'high-sun' spectra were completely free from telluric absorption. These high-sun spectra recorded from space are, at the present time, the only high-resolution infrared spectra ever taken of the Sun free from absorptions due to constituents in the Earth's atmosphere. Volumes 1 and 2 of this series provide a compilation of these spectra arranged in a format suitable for quick-look reference purposes and are the first record of the continuous high-resolution infrared spectrum of the Sun and the Earth's atmosphere from space. In the Table of Identifications, which constitutes the main body of this volume, each block of eight wavenumbers is given a separate heading and corresponds to a page of two panels in Volume 1 of this series. In addition, three separate blocks of data available from ATMOS from 622-630 cm(exp -1), 630-638 cm(exp -1) and 638-646 cm(exp -1), excluded from Volume 1 because of the low signal-to-noise ratio, have been included due to the certain identification of several OH and NH transitions. In the first column of the table, the corrected frequency is given. The second column identifies the molecular species. The third and fourth columns represent the assigned transition. The fifth column gives the depth of the molecular line in millimeters. Also included in this column is a notation to indicate whether the line is a blend or lies on the shoulder(s) of another line(s). The final column repeats a question mark if the line is unidentified.

  8. INFRARED SPECTRA AND OPTICAL CONSTANTS OF NITRILE ICES RELEVANT TO TITAN's ATMOSPHERE

    International Nuclear Information System (INIS)

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

    2010-01-01

    Spectra and optical constants of nitrile ices known or suspected to be in Titan's atmosphere are presented from 2.0 to 333.3 μm (∼5000-30 cm -1 ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied are: HCN, hydrogen cyanide; C 2 N 2 , cyanogen; CH 3 CN, acetonitrile; C 2 H 5 CN, propionitrile; and HC 3 N, cyanoacetylene. For each of these molecules, we also report new cryogenic measurements of the real refractive index, n, determined in both the amorphous and crystalline phases at 670 nm. These new values have been incorporated into our optical constant calculations. Spectra were measured and optical constants were calculated for each nitrile at a variety of temperatures, including, but not limited to, 20, 35, 50, 75, 95, and 110 K, in both the amorphous phase and the crystalline phase. This laboratory effort used a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference was 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, were determined using Kramers-Kronig analysis. Our calculation reproduces the complete spectrum, including all interference effects.

  9. 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.

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

    Science.gov (United States)

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

    2018-02-01

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

  11. Spitzer/infrared spectrograph investigation of mipsgal 24 μm compact bubbles: low-resolution observations

    Energy Technology Data Exchange (ETDEWEB)

    Nowak, M. [Département de Physique, École Normale Supérieure de Cachan, 61 Avenue du Président Wilson, F-94235 Cachan (France); Flagey, N. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Noriega-Crespo, A.; Carey, S. J.; Van Dyk, S. D. [Spitzer Science Center, California Institute of Technology, 1200 East California Boulevard, MC 314-6, Pasadena, CA 91125 (United States); Billot, N. [Instituto de Radio Astronomía Milimétrica, Avenida Divina Pastora, 7, Local 20, E-18012 Granada (Spain); Paladini, R., E-mail: mathias.nowak@ens-cachan.fr [NASA Herschel Science Center, California Institute of Technology, Pasadena, CA 91125 (United States)

    2014-12-01

    We present Spitzer/InfraRed Spectrograph (IRS) low-resolution observations of 11 compact circumstellar bubbles from the MIPSGAL 24 μm Galactic plane survey. We find that this set of MIPSGAL bubbles (MBs) is divided into two categories and that this distinction correlates with the morphologies of the MBs in the mid-infrared (IR). The four MBs with central sources in the mid-IR exhibit dust-rich, low-excitation spectra, and their 24 μm emission is accounted for by the dust continuum. The seven MBs without central sources in the mid-IR have spectra dominated by high-excitation gas lines (e.g., [O IV] 26.0 μm, [Ne V] 14.3 and 24.3 μm, and [Ne III] 15.5 μm), and the [O IV] line accounts for 50% to almost 100% of the 24 μm emission in five of them. In the dust-poor MBs, the [Ne V] and [Ne III] line ratios correspond to high-excitation conditions. Based on comparisons with published IRS spectra, we suggest that the dust-poor MBs are highly excited planetary nebulae (PNs) with peculiar white dwarfs (e.g., Wolf-Rayet [WR] and novae) at their centers. The central stars of the four dust-rich MBs are all massive star candidates. Dust temperatures range from 40 to 100 K in the outer shells. We constrain the extinction along the lines of sight from the IRS spectra. We then derive distance, dust masses, and dust production rate estimates for these objects. These estimates are all consistent with the nature of the central stars. We summarize the identifications of MBs made to date and discuss the correlation between their mid-IR morphologies and natures. Candidate Be/B[e]/luminous blue variable and WR stars are mainly 'rings' with mid-IR central sources, whereas PNs are mostly 'disks' without mid-IR central sources. Therefore we expect that most of the 300 remaining unidentified MBs will be classified as PNs.

  12. Comparison of Australasian tertiary coals based on resolution- enhanced solid-state /sup 13/C NMR spectra

    Energy Technology Data Exchange (ETDEWEB)

    Newman, R H; Davenport, S J

    1986-04-01

    /sup 13/C solid-state nuclear magnetic resonance spectroscopy was used to characterize 32 low-rank coals from New Zealand and Australia. A combination of high magnetic field (4.7 T) and resolution enhancement was used to extract spectral details beyond those seen in published spectra of coals of similar rank. Signal heights were used to characterize organic functional distributions. The spectra showed close similarities between Australian brown coals and low-rank New Zealand subbituminous coals, particularly those mined in the North Island. The spectra of New Zealand lignites all showed stronger signals from cellulose, methoxyl groups and phenols. Almost all of the New Zealand coals showed a relatively strong signal from polymethylene chains, compared with the Australian brown coals. This led to a prediction of higher alkene yields from pyrolysis of the New Zealand coals. Variations in phenolic substitution patterns were attributed to variations in the relative proportions of tannins and lignins in the depositional environments.

  13. Yeast-expressed human membrane protein aquaporin-1 yields excellent resolution of solid-state MAS NMR spectra

    International Nuclear Information System (INIS)

    Emami, Sanaz; Fan Ying; Munro, Rachel; Ladizhansky, Vladimir; Brown, Leonid S.

    2013-01-01

    One of the biggest challenges in solid-state NMR studies of membrane proteins is to obtain a homogeneous natively folded sample giving high spectral resolution sufficient for structural studies. Eukaryotic membrane proteins are especially difficult and expensive targets in this respect. Methylotrophic yeast Pichia pastoris is a reliable producer of eukaryotic membrane proteins for crystallography and a promising economical source of isotopically labeled proteins for NMR. We show that eukaryotic membrane protein human aquaporin 1 can be doubly ( 13 C/ 15 N) isotopically labeled in this system and functionally reconstituted into phospholipids, giving excellent resolution of solid-state magic angle spinning NMR spectra.

  14. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Atmospheric Circulation, Chemistry, and Infrared Spectra of Titan-like Exoplanets around Different Stellar Types

    Science.gov (United States)

    Lora, Juan M.; Kataria, Tiffany; Gao, Peter

    2018-01-01

    With the discovery of ever smaller and colder exoplanets, terrestrial worlds with hazy atmospheres must be increasingly considered. Our solar system’s Titan is a prototypical hazy planet, whose atmosphere may be representative of a large number of planets in our Galaxy. As a step toward characterizing such worlds, we present simulations of exoplanets that resemble Titan but orbit three different stellar hosts: G, K, and M dwarf stars. We use general circulation and photochemistry models to explore the circulation and chemistry of these Titan-like planets under varying stellar spectra, in all cases assuming a Titan-like insolation. Due to the strong absorption of visible light by atmospheric haze, the redder radiation accompanying later stellar types produces more isothermal stratospheres, stronger meridional temperature gradients at mbar pressures, and deeper and stronger zonal winds. In all cases, the planets’ atmospheres are strongly superrotating, but meridional circulation cells are weaker aloft under redder starlight. The photochemistry of hydrocarbon and nitrile species varies with stellar spectra, with variations in the FUV/NUV flux ratio playing an important role. Our results tentatively suggest that column haze production rates could be similar under all three hosts, implying that planets around many different stars could have similar characteristics to Titan’s atmosphere. Lastly, we present theoretical emission spectra. Overall, our study indicates that, despite important and subtle differences, the circulation and chemistry of Titan-like exoplanets are relatively insensitive to differences in the host star. These findings may be further probed with future space-based facilities, like WFIRST, LUVOIR, HabEx, and OST.

  16. EPOXI EARTH OBS - HRII CALIBRATED SPECTRA V2.0

    Data.gov (United States)

    National Aeronautics and Space Administration — This dataset contains calibrated, 1.05- to 4.8-micron spectra of Earth acquired by the High Resolution Infrared Spectrometer (HRII) during the EPOCh and Cruise 2...

  17. REDDY MAIN BELT ASTEROID SPECTRA V1.0

    Data.gov (United States)

    National Aeronautics and Space Administration — This data set contains low-resolution (R~150) near-infrared (0.7-2.5 microns) spectra of 90 main belt asteroids observed with the SpeX instrument on the NASA...

  18. HIGH RESOLUTION NEAR-INFRARED SURVEY OF THE PIPE NEBULA. I. A DEEP INFRARED EXTINCTION MAP OF BARNARD 59

    International Nuclear Information System (INIS)

    Roman-Zuniga, Carlos G.; Alves, Joao F.; Lada, Charles J.

    2009-01-01

    We present our analysis of a fully sampled, high resolution dust extinction map of the Barnard 59 complex in the Pipe Nebula. The map was constructed with the infrared color excess technique applied to a photometric catalog that combines data from both ground and space based observations. The map resolves for the first time the high density center of the main core in the complex, which is associated with the formation of a small cluster of stars. We found that the central core in Barnard 59 shows an unexpected lack of significant substructure consisting of only two significant fragments. Overall, the material appears to be consistent with being a single, large core with a density profile that can be well fit by a King model. A series of NH 3 pointed observations toward the high column density center of the core appear to show that the core is still thermally dominated, with subsonic non-thermal motions. The stars in the cluster could be providing feedback to support the core against collapse, but the relatively narrow radio lines suggest that an additional source of support, for example, a magnetic field, may be required to stabilize the core. Outside the central core our observations reveal the structure of peripheral cores and resolve an extended filament into a handful of significant substructures whose spacing and masses appear to be consistent with Jeans fragmentation.

  19. The multi-resolution capability of Tchebichef moments and its applications to the analysis of fluorescence excitation-emission spectra

    Science.gov (United States)

    Li, Bao Qiong; Wang, Xue; Li Xu, Min; Zhai, Hong Lin; Chen, Jing; Liu, Jin Jin

    2018-01-01

    Fluorescence spectroscopy with an excitation-emission matrix (EEM) is a fast and inexpensive technique and has been applied to the detection of a very wide range of analytes. However, serious scattering and overlapping signals hinder the applications of EEM spectra. In this contribution, the multi-resolution capability of Tchebichef moments was investigated in depth and applied to the analysis of two EEM data sets (data set 1 consisted of valine-tyrosine-valine, tryptophan-glycine and phenylalanine, and data set 2 included vitamin B1, vitamin B2 and vitamin B6) for the first time. By means of the Tchebichef moments with different orders, the different information in the EEM spectra can be represented. It is owing to this multi-resolution capability that the overlapping problem was solved, and the information of chemicals and scatterings were separated. The obtained results demonstrated that the Tchebichef moment method is very effective, which provides a promising tool for the analysis of EEM spectra. It is expected that the applications of Tchebichef moment method could be developed and extended in complex systems such as biological fluids, food, environment and others to deal with the practical problems (overlapped peaks, unknown interferences, baseline drifts, and so on) with other spectra.

  20. An in-depth look at the lunar crater Copernicus: Exposed mineralogy by high-resolution near-infrared spectroscopy

    Science.gov (United States)

    Bugiolacchi, Roberto; Mall, Urs; Bhatt, Megha; McKenna-Lawlor, Susan; Banaszkiewicz, Marek; Brønstad, Kjell; Nathues, Andreas; Søraas, Finn; Ullaland, Kjetil; Pedersen, Rolf B.

    2011-05-01

    Newly acquired, sequentially spaced, high-resolution near-infrared spectra across the central section of crater Copernicus' interior have been analyzed using a range of complementary techniques and indexes. We have developed a new interpretative method based on a multiple stage normalization process that appears to both confirm and expand on previous mineralogical estimations and mapping. In broad terms, the interpreted distribution of the principle mafic species suggests an overall composition of surface materials dominated by calcium-poor pyroxenes and minor olivine but with notable exceptions: the southern rim displays strong ca-rich pyroxene absorption features and five other locations, the uppermost northern crater wall, opposite rim sections facing the crater floor, and the central peak Pk1 and at the foot of Pk3, show instead strong olivine signatures. We also propose impact glass an alternative interpretation to the source of the weak but widespread olivine-like spectral signature found in low-reflectance samples, since it probably represents a major regolith constituent and component in large craters such as Copernicus. The high quality and performance of the SIR-2 data allows for the detection of diagnostic key mineral species even when investigating spectral samples with very subdued absorption features, confirming the intrinsic high-quality value of the returned data.

  1. Theoretical emission line ratios for [Fe III] and [Fe VII] applicable to the optical and infrared spectra of gaseous nebulae.

    Science.gov (United States)

    Keenan, F P; Aller, L H; Ryans, R S; Hyung, S

    2001-08-14

    Recent calculations of electron impact excitation rates and Einstein A-coefficients for transitions among the 3d(6) levels of Fe III and among the 3d(2) levels of Fe VII are used to derive theoretical emission line ratios applicable to the optical and infrared spectra of gaseous nebulae. Results for [Fe III] are generated for electron temperatures T(e) = 7,000-20,000 K and densities N(e) = 10(2)-10(8) cm(-3), whereas those for [Fe VII] are provided for T(e) = 10,000-30,000 K and N(e) = 10(2)-10(8) cm(-3). The theoretical line ratios are significantly different in some instances from earlier calculations and resolve discrepancies between theory and observation found for the planetary nebulae IC 4997 and NGC 7027.

  2. 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).

  3. 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.

  4. IN-SYNC I: Homogeneous stellar parameters from high-resolution apogee spectra for thousands of pre-main sequence stars

    International Nuclear Information System (INIS)

    Cottaar, Michiel; Meyer, Michael R.; Covey, Kevin R.; Nidever, David L.; Stassun, Keivan G.; Foster, Jonathan B.; Tan, Jonathan C.; Da Rio, Nicola; Chojnowski, S. Drew; Skrutskie, Michael; Majewski, Steven R.; Wilson, John C.; Zasowski, Gail; Flaherty, Kevin M.; Frinchaboy, Peter M.

    2014-01-01

    Over two years, 8859 high-resolution H-band spectra of 3493 young (1-10 Myr) stars were gathered by the multi-object spectrograph of the APOGEE project as part of the IN-SYNC ancillary program of the SDSS-III survey. Here we present the forward modeling approach used to derive effective temperatures, surface gravities, radial velocities, rotational velocities, and H-band veiling from these near-infrared spectra. We discuss in detail the statistical and systematic uncertainties in these stellar parameters. In addition, we present accurate extinctions by measuring the E(J – H) of these young stars with respect to the single-star photometric locus in the Pleiades. Finally, we identify an intrinsic stellar radius spread of about 25% for late-type stars in IC 348 using three (nearly) independent measures of stellar radius, namely, the extinction-corrected J-band magnitude, the surface gravity, and the Rsin i from the rotational velocities and literature rotation periods. We exclude that this spread is caused by uncertainties in the stellar parameters by showing that the three estimators of stellar radius are correlated, so that brighter stars tend to have lower surface gravities and larger Rsin i than fainter stars at the same effective temperature. Tables providing the spectral and photometric parameters for the Pleiades and IC 348 have been provided online.

  5. Intercomparison of three microwave/infrared high resolution line-by-line radiative transfer codes

    Science.gov (United States)

    Schreier, Franz; Milz, Mathias; Buehler, Stefan A.; von Clarmann, Thomas

    2018-05-01

    An intercomparison of three line-by-line (lbl) codes developed independently for atmospheric radiative transfer and remote sensing - ARTS, GARLIC, and KOPRA - has been performed for a thermal infrared nadir sounding application assuming a HIRS-like (High resolution Infrared Radiation Sounder) setup. Radiances for the 19 HIRS infrared channels and a set of 42 atmospheric profiles from the "Garand dataset" have been computed. The mutual differences of the equivalent brightness temperatures are presented and possible causes of disagreement are discussed. In particular, the impact of path integration schemes and atmospheric layer discretization is assessed. When the continuum absorption contribution is ignored because of the different implementations, residuals are generally in the sub-Kelvin range and smaller than 0.1 K for some window channels (and all atmospheric models and lbl codes). None of the three codes turned out to be perfect for all channels and atmospheres. Remaining discrepancies are attributed to different lbl optimization techniques. Lbl codes seem to have reached a maturity in the implementation of radiative transfer that the choice of the underlying physical models (line shape models, continua etc) becomes increasingly relevant.

  6. The application of chemometrics on Infrared and Raman spectra as a tool for the forensic analysis of paints.

    Science.gov (United States)

    Muehlethaler, Cyril; Massonnet, Genevieve; Esseiva, Pierre

    2011-06-15

    The aim of this work is to evaluate the capabilities and limitations of chemometric methods and other mathematical treatments applied on spectroscopic data and more specifically on paint samples. The uniqueness of the spectroscopic data comes from the fact that they are multivariate - a few thousands variables - and highly correlated. Statistical methods are used to study and discriminate samples. A collection of 34 red paint samples was measured by Infrared and Raman spectroscopy. Data pretreatment and variable selection demonstrated that the use of Standard Normal Variate (SNV), together with removal of the noisy variables by a selection of the wavelengths from 650 to 1830 cm(-1) and 2730-3600 cm(-1), provided the optimal results for infrared analysis. Principal component analysis (PCA) and hierarchical clusters analysis (HCA) were then used as exploratory techniques to provide evidence of structure in the data, cluster, or detect outliers. With the FTIR spectra, the Principal Components (PCs) correspond to binder types and the presence/absence of calcium carbonate. 83% of the total variance is explained by the four first PCs. As for the Raman spectra, we observe six different clusters corresponding to the different pigment compositions when plotting the first two PCs, which account for 37% and 20% respectively of the total variance. In conclusion, the use of chemometrics for the forensic analysis of paints provides a valuable tool for objective decision-making, a reduction of the possible classification errors, and a better efficiency, having robust results with time saving data treatments. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

  7. Multi-Sensor Fusion of Infrared and Electro-Optic Signals for High Resolution Night Images

    Directory of Open Access Journals (Sweden)

    Victor Lawrence

    2012-07-01

    Full Text Available Electro-optic (EO image sensors exhibit the properties of high resolution and low noise level at daytime, but they do not work in dark environments. Infrared (IR image sensors exhibit poor resolution and cannot separate objects with similar temperature. Therefore, we propose a novel framework of IR image enhancement based on the information (e.g., edge from EO images, which improves the resolution of IR images and helps us distinguish objects at night. Our framework superimposing/blending the edges of the EO image onto the corresponding transformed IR image improves their resolution. In this framework, we adopt the theoretical point spread function (PSF proposed by Hardie et al. for the IR image, which has the modulation transfer function (MTF of a uniform detector array and the incoherent optical transfer function (OTF of diffraction-limited optics. In addition, we design an inverse filter for the proposed PSF and use it for the IR image transformation. The framework requires four main steps: (1 inverse filter-based IR image transformation; (2 EO image edge detection; (3 registration; and (4 blending/superimposing of the obtained image pair. Simulation results show both blended and superimposed IR images, and demonstrate that blended IR images have better quality over the superimposed images. Additionally, based on the same steps, simulation result shows a blended IR image of better quality when only the original IR image is available.

  8. A multispectral study of an extratropical cyclone with Nimbus 3 medium resolution infrared radiometer data

    Science.gov (United States)

    Holub, R.; Shenk, W. E.

    1973-01-01

    Four registered channels (0.2 to 4, 6.5 to 7, 10 to 11, and 20 to 23 microns) of the Nimbus 3 Medium Resolution Infrared Radiometer (MRIR) were used to study 24-hr changes in the structure of an extratropical cyclone during a 6-day period in May 1969. Use of a stereographic-horizon map projection insured that the storm was mapped with a single perspective throughout the series and allowed the convenient preparation of 24-hr difference maps of the infrared radiation fields. Single-channel and multispectral analysis techniques were employed to establish the positions and vertical slopes of jetstreams, large cloud systems, and major features of middle and upper tropospheric circulation. Use of these techniques plus the difference maps and continuity of observation allowed the early detection of secondary cyclones developing within the circulation of the primary cyclone. An automated, multispectral cloud-type identification technique was developed, and comparisons that were made with conventional ship reports and with high-resolution visual data from the image dissector camera system showed good agreement.

  9. INTERPRETATION OF INFRARED VIBRATION-ROTATION SPECTRA OF INTERSTELLAR AND CIRCUMSTELLAR MOLECULES

    International Nuclear Information System (INIS)

    Lacy, John H.

    2013-01-01

    Infrared vibration-rotation lines can be valuable probes of interstellar and circumstellar molecules, especially symmetric molecules, which have no pure rotational transitions. But most such observations have been interpreted with an isothermal absorbing slab model, which leaves out important radiative transfer and molecular excitation effects. A more realistic non-LTE and non-isothermal radiative transfer model has been constructed. The results of this model are in much better agreement with the observations, including cases where lines in one branch of a vibration-rotation band are in absorption and another in emission. In general, conclusions based on the isothermal absorbing slab model can be very misleading, but the assumption of LTE may not lead to such large errors, particularly if the radiation field temperature is close to the gas temperature.

  10. Infrared spectra of the ammonium ion in ammonium hexavanadate (NH 4) 2V 6O 16

    Science.gov (United States)

    de Waal, D.; Heyns, A. M.; Range, K.-J.; Eglmeier, C.

    The infrared bands of the NH +4 and ND +4 groups in (NH 4) 2V 6O 16 and its deuterated analogue can be assigned with a fair amount of certainty at 90 K under the space group P2 1/ m( C22 h). The ND stretching modes of isotopically dilute NH 3D + ions in the crystal are in agreement with the predicted splitting into Cs, Cs and C1(2) components. The frequencies, shapes and temperature dependence of these modes suggest that both normal and bifurcated hydrogen bonds are formed. The latter closely resembles corresponding bonds in NH 4VO 3, but the normal hydrogen bonds are not as strong as the similar bonds in NH 4VO 3. This can be expected as NH +4 ions are dynamic in character in (NH 4) 2V 6O 16 and remain so down to temperatures of 90 K.

  11. Infrared spectra of the ammonium ion in ammonium metavanadate NH 4VO 3

    Science.gov (United States)

    de Waal, D.; Heyns, A. M.; Range, K.-J.; Eglmeier, C.

    The ND stretching modes of isotopically dilute NH 3D + ions in NH 4VO 3 are in agreement with the predicted splitting into C s, C s and C1(2) components under C s site symmetry for the NH +4 ion. The three bands observed represent the three NH bonding distances in the crystal, and the position, shape and low temperature behaviour of each band confirms the existence of two types of hydrogen bonding in NH 4VO 3. The low temperature infrared modes of NH +4 and ND +4 in NH 4VO 3 and ND 4VO 3, respectively, can be assigned under space group Pbcm. Temperature dependence of these modes also reflects the presence of both normal and bifurcated hydrogen bonds in NH 4VO 3.

  12. FAR-INFRARED LINE SPECTRA OF SEYFERT GALAXIES FROM THE HERSCHEL-PACS SPECTROMETER

    International Nuclear Information System (INIS)

    Spinoglio, Luigi; Pereira-Santaella, Miguel; Busquet, Gemma; Dasyra, Kalliopi M.; Calzoletti, Luca; Malkan, Matthew A.; Tommasin, Silvia

    2015-01-01

    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 4  cm –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

  13. 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

    In this work, we present the state of the art in the use of theory (first principles, molecular dynamics, and statistical methods) for interpreting and understanding the infrared (vibrational) absorption and Raman scattering spectra. It is discussed how they can be used in combination with purely...... of biomolecules are very sensitive to their environment and aggregation state, the combined use of infrared and Raman spectroscopy and imaging and theoretical simulations are clearly fields, which can benefit from their joint and mutual development....

  14. 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.

  15. The effect of grain size and phosphorous-doping of polycrystalline 3C–SiC on infrared reflectance spectra

    International Nuclear Information System (INIS)

    Rooyen, I.J. van; Engelbrecht, J.A.A.; Henry, A.; Janzén, E.; Neethling, J.H.; Rooyen, P.M. van

    2012-01-01

    Highlights: ► IR is investigated as a technique to measure grain size and P-doping of polycrystalline SiC. ► Infrared plasma minima can be used to determine doping levels in 3C–SiC for doping levels greater than 5 × 10 17 cm −3 . ► A linear relationship is found between FWHM and the inverse of grain size of 3C–SiC irrespective of P-doping level. ► It is further found that ω p is not influenced by the grain size. ► 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 × 10 19 at. cm −3 ) is different from those with lower doping levels ( 18 at. cm −3 ). It is also further demonstrated that the plasma resonance frequency (ω p ) is not influenced by the grain size.

  16. 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.

  17. Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

    Directory of Open Access Journals (Sweden)

    José A. Martinez-Gonzalez

    2017-11-01

    Full Text Available Molecular-dynamics simulations for silicon, hydrogen- and hydroxyl-terminated silicon in contact with liquid water, at 220 and 300 K, display water-density ‘ordering’ along the laboratory z-axis, emphasising the hydrophobicity of the different systems and the position of this first adsorbed layer. Density of states (DOS of the oxygen and proton velocity correlation functions (VACFs and infrared (IR spectra of the first monolayer of adsorbed water, calculated via Fourier transformation, indicate similarities to more confined, ice-like dynamical behaviour (redolent of ice. It was observed that good qualitative agreement is obtained between the DOS for this first layer in all systems. The DOS for the lower-frequency zone indicates that for the interface studied (i.e., the first layer near the surface, the water molecules try to organise in a similar form, and that this form is intermediate between liquid water and ice. For IR spectra, scrutiny of the position of the highest-intensity peaks for the stretching and bending bands indicate that such water molecules in the first solvating layer are organised in an intermediate fashion between ice and liquid water.

  18. The application of near-infrared spectra micro-image in the imaging analysis of biology samples

    Directory of Open Access Journals (Sweden)

    Dong Wang

    2014-07-01

    Full Text Available In this research, suitable imaging methods were used for acquiring single compound images of biology samples of chicken pectorales tissue section, tobacco dry leaf, fresh leaf and plant glandular hair, respectively. The adverse effects caused by the high water content and the thermal effect of near infrared (NIR light were effectively solved during the experiment procedures and the data processing. PCA algorithm was applied to the NIR micro-image of chicken pectorales tissue. Comparing the loading vector of PC3 with the NIR spectrum of dry albumen, the information of PC3 was confirmed to be provided mainly by protein, i.e., the 3rd score image represents the distribution trend of protein mainly. PCA algorithm was applied to the NIR micro-image of tobacco dry leaf. The information of PC2 was confirmed to be provided by carbohydrate including starch mainly. Compared to the 2nd score image of tobacco dry leaf, the compared correlation image with the reference spectrum of starch had the same distribution trend as the 2nd score image. The comparative correlation images with the reference spectra of protein, glucose, fructose and the total plant alkaloid were acquired to confirm the distribution trend of these compounds in tobacco dry leaf respectively. Comparative correlation images of fresh leaf with the reference spectra of protein, starch, fructose, glucose and water were acquired to confirm the distribution trend of these compounds in fresh leaf. Chemimap imaging of plant glandular hair was acquired to show the tubular structure clearly.

  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. Transmission Spectra of HgTe-Based Quantum Wells and Films in the Far-Infrared Range

    Science.gov (United States)

    Savchenko, M. L.; Vasil'ev, N. N.; Yaroshevich, A. S.; Kozlov, D. A.; Kvon, Z. D.; Mikhailov, N. N.; Dvoretskii, S. A.

    2018-04-01

    Strained 80-nm-thick HgTe films belong to a new class of materials referred to as three-dimensional topological insulators (i.e., they have a bulk band gap and spin-nondegenerate surface states). Though there are a number of studies devoted to analysis of the properties of surface states using both transport and magnetooptical techniques in the THz range, the information about direct optical transitions between bulk and surface bands in these systems has not been reported. This study is devoted to the analysis of transmission and reflection spectra of HgTe films of different thicknesses in the far-infrared range recorded in a wide temperature range in order to detect the above interband transitions. A peculiarity at 15 meV, which is sensitive to a change in the temperature, is observed in spectra of both types. Detailed analysis of the data obtained revealed that this feature is related to absorption by HgTe optical phonons, while the interband optical transitions are suppressed.

  1. DERIVING METALLICITIES FROM THE INTEGRATED SPECTRA OF EXTRAGALACTIC GLOBULAR CLUSTERS USING THE NEAR-INFRARED CALCIUM TRIPLET

    International Nuclear Information System (INIS)

    Foster, Caroline; Forbes, Duncan A.; Proctor, Robert N.; Spitler, Lee R.; Strader, Jay; Brodie, Jean P.

    2010-01-01

    The Ca II 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 system are (1) the CaT may be affected by a population of hot blue stars, (2) the CaT may saturate earlier than predicted by the models, and/or (3) color may not trace metallicity linearly. Until these possibilities are understood, the use of the CaT as a metallicity indicator for the integrated spectra of extragalactic GCs will remain problematic.

  2. 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. Copyright © 2013 Elsevier B.V. All rights reserved.

  3. The CARMENES search for exoplanets around M dwarfs. High-resolution optical and near-infrared spectroscopy of 324 survey stars

    Science.gov (United States)

    Reiners, A.; Zechmeister, M.; Caballero, J. A.; Ribas, I.; Morales, J. C.; Jeffers, S. V.; Schöfer, P.; Tal-Or, L.; Quirrenbach, A.; Amado, P. J.; Kaminski, A.; Seifert, W.; Abril, M.; Aceituno, J.; Alonso-Floriano, F. J.; Ammler-von Eiff, M.; Antona, R.; Anglada-Escudé, G.; Anwand-Heerwart, H.; Arroyo-Torres, B.; Azzaro, M.; Baroch, D.; Barrado, D.; Bauer, F. F.; Becerril, S.; Béjar, V. J. S.; Benítez, D.; Berdinas˜, Z. M.; Bergond, G.; Blümcke, M.; Brinkmöller, M.; del Burgo, C.; Cano, J.; Cárdenas Vázquez, M. C.; Casal, E.; Cifuentes, C.; Claret, A.; Colomé, J.; Cortés-Contreras, M.; Czesla, S.; Díez-Alonso, E.; Dreizler, S.; Feiz, C.; Fernández, M.; Ferro, I. M.; Fuhrmeister, B.; Galadí-Enríquez, D.; Garcia-Piquer, A.; García Vargas, M. L.; Gesa, L.; Galera, V. Gómez; González Hernández, J. I.; González-Peinado, R.; Grözinger, U.; Grohnert, S.; Guàrdia, J.; Guenther, E. W.; Guijarro, A.; Guindos, E. de; Gutiérrez-Soto, J.; Hagen, H.-J.; Hatzes, A. P.; Hauschildt, P. H.; Hedrosa, R. P.; Helmling, J.; Henning, Th.; Hermelo, I.; Hernández Arabí, R.; Hernández Castaño, L.; Hernández Hernando, F.; Herrero, E.; Huber, A.; Huke, P.; Johnson, E. N.; Juan, E. de; Kim, M.; Klein, R.; Klüter, J.; Klutsch, A.; Kürster, M.; Lafarga, M.; Lamert, A.; Lampón, M.; Lara, L. M.; Laun, W.; Lemke, U.; Lenzen, R.; Launhardt, R.; López del Fresno, M.; López-González, J.; López-Puertas, M.; López Salas, J. F.; López-Santiago, J.; Luque, R.; Magán Madinabeitia, H.; Mall, U.; Mancini, L.; Mandel, H.; Marfil, E.; Marín Molina, J. A.; Maroto Fernández, D.; Martín, E. L.; Martín-Ruiz, S.; Marvin, C. J.; Mathar, R. J.; Mirabet, E.; Montes, D.; Moreno-Raya, M. E.; Moya, A.; Mundt, R.; Nagel, E.; Naranjo, V.; Nortmann, L.; Nowak, G.; Ofir, A.; Oreiro, R.; Pallé, E.; Panduro, J.; Pascual, J.; Passegger, V. M.; Pavlov, A.; Pedraz, S.; Pérez-Calpena, A.; Medialdea, D. Pérez; Perger, M.; Perryman, M. A. C.; Pluto, M.; Rabaza, O.; Ramón, A.; Rebolo, R.; Redondo, P.; Reffert, S.; Reinhart, S.; Rhode, P.; Rix, H.-W.; Rodler, F.; Rodríguez, E.; Rodríguez-López, C.; Rodríguez Trinidad, A.; Rohloff, R.-R.; Rosich, A.; Sadegi, S.; Sánchez-Blanco, E.; Sánchez Carrasco, M. A.; Sánchez-López, A.; Sanz-Forcada, J.; Sarkis, P.; Sarmiento, L. F.; Schäfer, S.; Schmitt, J. H. M. M.; Schiller, J.; Schweitzer, A.; Solano, E.; Stahl, O.; Strachan, J. B. P.; Stürmer, J.; Suárez, J. C.; Tabernero, H. M.; Tala, M.; Trifonov, T.; Tulloch, S. M.; Ulbrich, R. G.; Veredas, G.; Vico Linares, J. I.; Vilardell, F.; Wagner, K.; Winkler, J.; Wolthoff, V.; Xu, W.; Yan, F.; Zapatero Osorio, M. R.

    2018-04-01

    The CARMENES radial velocity (RV) survey is observing 324 M dwarfs to search for any orbiting planets. In this paper, we present the survey sample by publishing one CARMENES spectrum for each M dwarf. These spectra cover the wavelength range 520-1710 nm at a resolution of at least R >80 000, and we measure its RV, Hα emission, and projected rotation velocity. We present an atlas of high-resolution M-dwarf spectra and compare the spectra to atmospheric models. To quantify the RV precision that can be achieved in low-mass stars over the CARMENES wavelength range, we analyze our empirical information on the RV precision from more than 6500 observations. We compare our high-resolution M-dwarf spectra to atmospheric models where we determine the spectroscopic RV information content, Q, and signal-to-noise ratio. We find that for all M-type dwarfs, the highest RV precision can be reached in the wavelength range 700-900 nm. Observations at longer wavelengths are equally precise only at the very latest spectral types (M8 and M9). We demonstrate that in this spectroscopic range, the large amount of absorption features compensates for the intrinsic faintness of an M7 star. To reach an RV precision of 1 m s-1 in very low mass M dwarfs at longer wavelengths likely requires the use of a 10 m class telescope. For spectral types M6 and earlier, the combination of a red visual and a near-infrared spectrograph is ideal to search for low-mass planets and to distinguish between planets and stellar variability. At a 4 m class telescope, an instrument like CARMENES has the potential to push the RV precision well below the typical jitter level of 3-4 m s-1.

  4. High-Resolution Infrared Spectroscopy of Imidazole Clusters in Helium Droplets Using Quantum Cascade Lasers

    Science.gov (United States)

    Mani, Devendra; Can, Cihad; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

    2017-06-01

    Imidazole ring is a part of many biologically important molecules and drugs. Imidazole monomer, dimer and its complexes with water have earlier been studied using infrared spectroscopy in helium droplets^{1,2} and molecular beams^{3}. These studies were focussed on the N-H and O-H stretch regions, covering the spectral region of 3200-3800 \\wn. We have extended the studies on imidazole clusters into the ring vibration region. The imidazole clusters were isolated in helium droplets and were probed using a combination of infrared spectroscopy and mass spectrometry. The spectra in the region of 1000-1100 \\wn and 1300-1460 \\wn were recorded using quantum cascade lasers. Some of the observed bands could be assigned to imidazole monomer and higher order imidazole clusters, using pickup curve analysis and ab initio calculations. Work is still in progress. The results will be discussed in detail in the talk. References: 1) M.Y. Choi and R.E. Miller, J. Phys. Chem. A, 110, 9344 (2006). 2) M.Y. Choi and R.E. Miller, Chem. Phys. Lett., 477, 276 (2009). 3) J. Zischang, J. J. Lee and M. Suhm, J. Chem. Phys., 135, 061102 (2011). Note: This work was supported by the Cluster of Excellence RESOLV (Ruhr-Universitat EXC1069) funded by the Deutsche Forschungsgemeinschaft.

  5. High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared

    Science.gov (United States)

    Martin-Drumel, M. A.; Roucou, A.; Brown, G. G.; Thorwirth, S.; Pirali, O.; Mouret, G.; Hindle, F.; McCarthy, M. C.; Cuisset, A.

    2016-02-01

    Despite its potential role as an atmospheric pollutant, thionyl chloride, SOCl2, remains poorly characterized in the gas phase. In this study, the pure rotational and ro-vibrational spectra of six isotopologues of this molecule, all detected in natural abundance, have been extensively studied from the cm-wave band to the far-infrared region by means of three complementary techniques: chirped-pulse Fourier transform microwave spectroscopy, sub-millimeter-wave spectroscopy using frequency multiplier chain, and synchrotron-based far-infrared spectroscopy. Owing to the complex line pattern which results from two nuclei with non-zero spins, new, high-level quantum-chemical calculations of the hyperfine structure played a crucial role in the spectroscopic analysis. From the combined experimental and theoretical work, an accurate semi-experimental equilibrium structure (reSE) of SOCl2 has been derived. With the present data, spectroscopy-based methods can now be applied with confidence to detect and monitor this species, either by remote sensing or in situ.

  6. THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Peeters, Els; Allamandola, Louis J.

    2009-01-01

    The mid-infrared (IR) spectra of six large, irregular polycyclic aromatic hydrocarbons (PAHs) with formulae (C 84 H 24 -C 120 H 36 ) have been computed using density functional theory (DFT). Trends in the dominant band positions and intensities are compared to those of large, compact PAHs as a function of geometry, size, and charge. Irregular edge moieties that are common in terrestrial PAHs, such as bay regions and rings with quartet hydrogens, are shown to be uncommon in astronomical PAHs. As for all PAHs comprised solely of C and H reported to date, mid-IR emission from irregular PAHs fails to produce a strong CC str band at 6.2 μm, the position characteristic of the important, class A astronomical PAH spectra. Earlier studies showed that inclusion of nitrogen within a PAH shifts this to 6.2 μm for PAH cations. Here we show that this band shifts to 6.3 μm in nitrogenated PAH anions, close to the position of the CC stretch in class B astronomical PAH spectra. Thus, nitrogenated PAHs may be important in all sources and the peak position of the CC stretch near 6.2 μm appears to directly reflect the PAH cation to anion ratio. Large irregular PAHs exhibit features at 7.8 μm but lack them near 8.6 μm. Hence, the 7.7 μm astronomical feature is produced by a mixture of small and large PAHs while the 8.6 μm band can only be produced by large compact PAHs. As with the CC str , the position and profile of these bands reflect the PAH cation to anion ratio.

  7. 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

  8. Ga+ TOF-SIMS lineshape analysis for resolution enhancement of MALDI MS spectra of a peptide mixture

    International Nuclear Information System (INIS)

    Malyarenko, D.I.; Chen, H.; Wilkerson, A.L.; Tracy, E.R.; Cooke, W.E.; Manos, D.M.; Sasinowski, M.; Semmes, O.J.

    2004-01-01

    The use of mass spectrometry to obtain molecular profiles indicative of alteration of concentrations of peptides in body fluids is currently the subject of intense investigation. For surface-based time-of-flight mass spectrometry the reliability and specificity of such profiling methods depend both on the resolution of the measuring instrument and on the preparation of samples. The present work is a part of a program to use Ga + beam TOF-SIMS alone, and as an adjunct to MALDI, in the development of reliable protein and peptide markers for diseases. Here, we describe techniques to prepare samples of relatively high-mass peptides, which serve as calibration standards and proxies for biomarkers. These are: Arg8-vasopressin, human angiotensin II, and somatostatin. Their TOF-SIMS spectra show repeatable characteristic features, with mass resolution exceeding 2000, including parent peaks and chemical adducts. The lineshape analysis for high-resolution parent peaks is shown to be useful for filter construction and deconvolution of inferior resolution SELDI-TOF spectra of calibration peptide mixture

  9. 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.

  10. SPITZER INFRARED LOW-RESOLUTION SPECTROSCOPIC STUDY OF BURIED ACTIVE GALACTIC NUCLEI IN A COMPLETE SAMPLE OF NEARBY ULTRALUMINOUS INFRARED GALAXIES

    International Nuclear Information System (INIS)

    Imanishi, Masatoshi; Maiolino, Roberto; Nakagawa, Takao

    2010-01-01

    We present the results of Spitzer Infrared Spectrograph low-resolution infrared 5-35 μm spectroscopy of 17 nearby ultraluminous infrared galaxies (ULIRGs) at z 12 L sun , are found in eight sources. We combine these results with those of our previous research to investigate the energy function of buried AGNs in a complete sample of optically non-Seyfert ULIRGs in the local universe at z < 0.3 (85 sources). We confirm a trend that we previously discovered: that buried AGNs are more common in galaxies with higher infrared luminosities. Because optical Seyferts also show a similar trend, we argue more generally that the energetic importance of AGNs is intrinsically higher in more luminous galaxies, suggesting that the AGN-starburst connections are luminosity dependent. This may be related to the stronger AGN feedback scenario in currently more massive galaxy systems, as a possible origin of the galaxy downsizing phenomenon.

  11. Comparison of infrared spectroscopy techniques: developing an efficient method for high resolution analysis of sediment properties from long records

    Science.gov (United States)

    Hahn, Annette; Rosén, Peter; Kliem, Pierre; Ohlendorf, Christian; Persson, Per; Zolitschka, Bernd; Pasado Science Team

    2010-05-01

    The analysis of sediment samples in visible to mid-infrared spectra is ideal for high-resolution records. It requires only small amounts (0.01-0.1g dry weight) of sample material and facilitates rapid and cost efficient analysis of a wide variety of biogeochemical properties on minerogenic and organic substances (Kellner et al. 1998). One of these techniques, the Diffuse Reflectance Fourier Transform Infrared Spectrometry (DRIFTS), has already been successfully applied to lake sediment from very different settings and has shown to be a promising technique for high resolution analyses of long sedimentary records on glacial-interglacial timescales (Rosén et al. 2009). However, the DRIFTS technique includes a time-consuming step where sediment samples are mixed with KBr. To assess if alternative and more rapid infrared (IR) techniques can be used, four different IR spectroscopy techniques are compared for core catcher sediment samples from Laguna Potrok Aike - an ICDP site located in southernmost South America. Partial least square (PLS) calibration models were developed using the DRIFTS technique. The correlation coefficients (R) for correlations between DRIFTS-inferred and conventionally measured biogeochemical properties show values of 0.80 for biogenic silica (BSi), 0.95 for total organic carbon (TOC), 0.91 for total nitrogen (TN), and 0.92 for total inorganic carbon (TIC). Good statistical performance was also obtained by using the Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy ATR-FTIRS technique which requires less sample preparation. Two devices were used, the full-sized Bruker Equinox 252 and the smaller and less expensive Bruker Alpha. R for ATR-FTIRS-inferred and conventionally measured biogeochemical properties were 0.87 (BSi), 0.93 (TOC), 0.90 (TN), and 0.91 (TIC) for the Alpha, and 0.78 (TOC), 0.85 (TN), 0.79 (TIC) for the Equinox 252 device. As the penetration depth of the IR beam is frequency dependent, a firm surface contact of

  12. High-Resolution Infrared Spectroscopic Measurements of Comet 2PlEncke: Unusual Organic Composition and Low Rotational Temperatures

    Science.gov (United States)

    Radeva, Yana L.; Mumma, Michael J.; Villanueva, Geronimo L.; Bonev, Boncho P.; DiSanti, Michael A.; A'Hearn, Michael F.; Dello Russo, Neil

    2013-01-01

    We present high-resolution infrared spectroscopic measurements of the ecliptic comet 2P/Encke, observed on 4-6 Nov. 2003 during its close approach to the Earth, using the Near Infrared Echelle Spectrograph on the Keck II telescope. We present flux-calibrated spectra, production rates, and mixing ratios for H2O, CH3OH, HCN, H2CO, C2H2, C2H6, CH4 and CO. Comet 2P/Encke is a dynamical end-member among comets because of its short period of 3.3 years. Relative to "organics-normal" comets, we determined that 2PlEncke is depleted in HCN, H2CO, C2H2, C2H6, CH4 and CO, but it is enriched in CH3OH. We compared mixing ratios of these organic species measured on separate dates, and we see no evidence of macroscopic chemical heterogeneity in the nucleus of 2P/Encke, however, this conclusion is limited by sparse temporal sampling. The depleted abundances of most measured species suggest that 2P/Encke may have formed closer to the young Sun, before its insertion to the Kuiper belt, compared with "organics-normal" comets - as was previously suggested for other depleted comets (e.g. C/1999 S4 (LINEAR)). We measured very low rotational temperatures of 20 - 30 K for H2O, CH3OH and HCN in the near nucleus region of 2P/Encke, which correlate with one of the lowest cometary gas production rates (approx. 2.6 x 10(exp 27) molecules/s) measured thus far in the infrared. This suggests that we are seeing the effects of more efficient radiative cooling, insufficient collisional excitation, and/or inefficient heating by fast H-atoms (and icy grains) in the observed region of the coma. Its extremely short orbital period, very low gas production rate, and classification as an ecliptic comet, make 2PlEncke an important addition to our growing database, and contribute significantly to the establishment of a chemical taxonomy of comets.

  13. Least-squares resolution of gamma-ray spectra in environmental samples

    International Nuclear Information System (INIS)

    Kanipe, L.G.; Seale, S.K.; Liggett, W.S.

    1977-08-01

    The use of ALPHA-M, a least squares computer program for analyzing NaI (Tl) gamma spectra of environmental samples, is evaluated. Included is a comprehensive set of program instructions, listings, and flowcharts. Two other programs, GEN4 and SIMSPEC, are also described. GEN4 is used to create standard libraries for ALPHA-M, and SIMSPEC is used to simulate spectra for ALPHA-M analysis. Tests to evaluate the standard libraries selected for use in analyzing environmental samples are provided. An evaluation of the results of sample analyses is discussed

  14. Infrared laser spectroscopy of H2 and D2 Rydberg states. II. Diode laser spectra and assignment of 5g--4f, 6h--5g, and 8i--6h systems

    International Nuclear Information System (INIS)

    Davies, P.B.; Guest, M.A.; Stickland, R.J.

    1990-01-01

    Infrared diode laser absorption spectra of portions of the 5g--4f, 6h--5g, and 8i--6h Rydberg bands of H 2 and D 2 have been measured at Doppler limited resolution in low pressure A. C. discharges. The spectra, arising from L uncoupled states of H 2 and D 2 , are assigned using an ab initio polarization model supported by intensity calculations. Details of the different implementations of this polarization model are given in the preceding paper. The most useful was the single channel vibrationally extended (1)/(2) V 6 model which became progressively better at higher n (and L). Results of multichannel calculations for a selected set of transitions are also reported

  15. Characterization of the infrared spectra of serum from patients with multiple myeloma

    Energy Technology Data Exchange (ETDEWEB)

    Plotnikova, L., E-mail: ljusja@mail.ru; Nosenko, T.; Uspenskaya, M., E-mail: mv-uspenskaya@mail.ru [Saint Petersburg National Research University of Information Technologies, Mechanics and Optics, Kronverksky Pr., Saint Petersburg, 197101 (Russian Federation); Polyanichko, A. [Saint Petersburg State University, Universitetskaya Nab. 7/9, Saint Petersburg, 199034 (Russian Federation); Garifullin, A.; Voloshin, S. [Russian Scientific Research Institute of Hematology and Transfusiology, 2nd Sovetskaya Str. 16, Saint Petersburg, 191024 (Russian Federation)

    2016-08-02

    Multiple myeloma (MM) accounts for about 1% of all types of cancers. MM is characterized by the proliferation of a single clone of plasma cells, which may produce and secrete a homogeneous monoclonal immunoglobulin. The monoclonal immunoglobulin is commonly referred to as an M protein. The M protein acts as a serological “tumor” marker that is useful for diagnosis and disease monitoring. The electrophoretic pattern reveals the M-protein in 80% of MM patients as a single peak or localized band. In our study we applied a combination of high-resolution agarose gel protein electrophoresis (PEL), spectroscopic techniques and thermal analysis to identify the key differences in protein composition, protein structure and their thermal behavior for the samples obtained from the serum of MM patients and healthy donors.

  16. Analysis of near infrared spectra for age-grading of wild populations of Anopheles gambiae

    Directory of Open Access Journals (Sweden)

    Benjamin J. Krajacich

    2017-11-01

    Full Text Available Abstract Background Understanding the age-structure of mosquito populations, especially malaria vectors such as Anopheles gambiae, is important for assessing the risk of infectious mosquitoes, and how vector control interventions may impact this risk. The use of near-infrared spectroscopy (NIRS for age-grading has been demonstrated previously on laboratory and semi-field mosquitoes, but to date has not been utilized on wild-caught mosquitoes whose age is externally validated via parity status or parasite infection stage. In this study, we developed regression and classification models using NIRS on datasets of wild An. gambiae (s.l. reared from larvae collected from the field in Burkina Faso, and two laboratory strains. We compared the accuracy of these models for predicting the ages of wild-caught mosquitoes that had been scored for their parity status as well as for positivity for Plasmodium sporozoites. Results Regression models utilizing variable selection increased predictive accuracy over the more common full-spectrum partial least squares (PLS approach for cross-validation of the datasets, validation, and independent test sets. Models produced from datasets that included the greatest range of mosquito samples (i.e. different sampling locations and times had the highest predictive accuracy on independent testing sets, though overall accuracy on these samples was low. For classification, we found that intramodel accuracy ranged between 73.5–97.0% for grouping of mosquitoes into “early” and “late” age classes, with the highest prediction accuracy found in laboratory colonized mosquitoes. However, this accuracy was decreased on test sets, with the highest classification of an independent set of wild-caught larvae reared to set ages being 69.6%. Conclusions Variation in NIRS data, likely from dietary, genetic, and other factors limits the accuracy of this technique with wild-caught mosquitoes. Alternative algorithms may help improve

  17. Analysis of near infrared spectra for age-grading of wild populations of Anopheles gambiae.

    Science.gov (United States)

    Krajacich, Benjamin J; Meyers, Jacob I; Alout, Haoues; Dabiré, Roch K; Dowell, Floyd E; Foy, Brian D

    2017-11-07

    Understanding the age-structure of mosquito populations, especially malaria vectors such as Anopheles gambiae, is important for assessing the risk of infectious mosquitoes, and how vector control interventions may impact this risk. The use of near-infrared spectroscopy (NIRS) for age-grading has been demonstrated previously on laboratory and semi-field mosquitoes, but to date has not been utilized on wild-caught mosquitoes whose age is externally validated via parity status or parasite infection stage. In this study, we developed regression and classification models using NIRS on datasets of wild An. gambiae (s.l.) reared from larvae collected from the field in Burkina Faso, and two laboratory strains. We compared the accuracy of these models for predicting the ages of wild-caught mosquitoes that had been scored for their parity status as well as for positivity for Plasmodium sporozoites. Regression models utilizing variable selection increased predictive accuracy over the more common full-spectrum partial least squares (PLS) approach for cross-validation of the datasets, validation, and independent test sets. Models produced from datasets that included the greatest range of mosquito samples (i.e. different sampling locations and times) had the highest predictive accuracy on independent testing sets, though overall accuracy on these samples was low. For classification, we found that intramodel accuracy ranged between 73.5-97.0% for grouping of mosquitoes into "early" and "late" age classes, with the highest prediction accuracy found in laboratory colonized mosquitoes. However, this accuracy was decreased on test sets, with the highest classification of an independent set of wild-caught larvae reared to set ages being 69.6%. Variation in NIRS data, likely from dietary, genetic, and other factors limits the accuracy of this technique with wild-caught mosquitoes. Alternative algorithms may help improve prediction accuracy, but care should be taken to either maximize

  18. Infrared spectra of cyanoacetaldehyde (NCCH2CHO): a potential prebiotic compound of astrochemical interest.

    Science.gov (United States)

    Benidar, Abdessamad; Georges, Robert; Guillemin, Jean-Claude; Mó, Otilia; Yáñez, Manuel

    2013-08-26

    Cyanoacetaldehyde (NC-CH2CH=O) and its isomer, cyanovinylalcohol (NC-CH=CH-OH), as possible components of the interstellar medium, comets, or planetary atmospheres, exist in equilibrium in the gas phase, although the latter compound is very much in the minority (2%). The recording and analysis of the gas-phase infrared spectrum of the former compound within the 4000-500 cm(-1) spectroscopic range and the potential presence of the latter isomer, which could be vital for their detection in these media, are reported. CCSD(T) and G4 high-level ab initio methods, as well as density functional theory calculations, predict the existence of two stable rotamers of cyanoacetaldehyde. The global minimum has a structure with an unusual O-C-C-C dihedral angle (150°) that falls between the antiperiplanar (180°) and anticlinal forms (120°). The second rotamer, which is about 4.0 kJ mol(-1) less stable in terms of free energy, has a planar structure that corresponds to the synperiplanar form (O-C-C-C dihedral angle: 0°). The absorption vibrational bands of the two aldehyde rotamers that are present in the mixture lead to a spectrum with a very complex structure in the region of deformation movements, in which several low-intensity bands overlap. A complete and unambiguous assignment of the experimental spectrum has been achieved by using the calculated harmonic and anharmonic vibrational frequencies. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Least square fitting of low resolution gamma ray spectra with cubic B-spline basis functions

    International Nuclear Information System (INIS)

    Zhu Menghua; Liu Lianggang; Qi Dongxu; You Zhong; Xu Aoao

    2009-01-01

    In this paper, the least square fitting method with the cubic B-spline basis functions is derived to reduce the influence of statistical fluctuations in the gamma ray spectra. The derived procedure is simple and automatic. The results show that this method is better than the convolution method with a sufficient reduction of statistical fluctuation. (authors)

  20. Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra

    Energy Technology Data Exchange (ETDEWEB)

    Mercier, Pascal; Lewis, Michael J.; Chang, David, E-mail: dchang@chenomx.com [Chenomx Inc (Canada); Baker, David [Pfizer Inc (United States); Wishart, David S. [University of Alberta, Department of Computing Science and Biological Sciences (Canada)

    2011-04-15

    Nuclear magnetic resonance (NMR) and Mass Spectroscopy (MS) are the two most common spectroscopic analytical techniques employed in metabolomics. The large spectral datasets generated by NMR and MS are often analyzed using data reduction techniques like Principal Component Analysis (PCA). Although rapid, these methods are susceptible to solvent and matrix effects, high rates of false positives, lack of reproducibility and limited data transferability from one platform to the next. Given these limitations, a growing trend in both NMR and MS-based metabolomics is towards targeted profiling or 'quantitative' metabolomics, wherein compounds are identified and quantified via spectral fitting prior to any statistical analysis. Despite the obvious advantages of this method, targeted profiling is hindered by the time required to perform manual or computer-assisted spectral fitting. In an effort to increase data analysis throughput for NMR-based metabolomics, we have developed an automatic method for identifying and quantifying metabolites in one-dimensional (1D) proton NMR spectra. This new algorithm is capable of using carefully constructed reference spectra and optimizing thousands of variables to reconstruct experimental NMR spectra of biofluids using rules and concepts derived from physical chemistry and NMR theory. The automated profiling program has been tested against spectra of synthetic mixtures as well as biological spectra of urine, serum and cerebral spinal fluid (CSF). Our results indicate that the algorithm can correctly identify compounds with high fidelity in each biofluid sample (except for urine). Furthermore, the metabolite concentrations exhibit a very high correlation with both simulated and manually-detected values.

  1. Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra

    International Nuclear Information System (INIS)

    Mercier, Pascal; Lewis, Michael J.; Chang, David; Baker, David; Wishart, David S.

    2011-01-01

    Nuclear magnetic resonance (NMR) and Mass Spectroscopy (MS) are the two most common spectroscopic analytical techniques employed in metabolomics. The large spectral datasets generated by NMR and MS are often analyzed using data reduction techniques like Principal Component Analysis (PCA). Although rapid, these methods are susceptible to solvent and matrix effects, high rates of false positives, lack of reproducibility and limited data transferability from one platform to the next. Given these limitations, a growing trend in both NMR and MS-based metabolomics is towards targeted profiling or “quantitative” metabolomics, wherein compounds are identified and quantified via spectral fitting prior to any statistical analysis. Despite the obvious advantages of this method, targeted profiling is hindered by the time required to perform manual or computer-assisted spectral fitting. In an effort to increase data analysis throughput for NMR-based metabolomics, we have developed an automatic method for identifying and quantifying metabolites in one-dimensional (1D) proton NMR spectra. This new algorithm is capable of using carefully constructed reference spectra and optimizing thousands of variables to reconstruct experimental NMR spectra of biofluids using rules and concepts derived from physical chemistry and NMR theory. The automated profiling program has been tested against spectra of synthetic mixtures as well as biological spectra of urine, serum and cerebral spinal fluid (CSF). Our results indicate that the algorithm can correctly identify compounds with high fidelity in each biofluid sample (except for urine). Furthermore, the metabolite concentrations exhibit a very high correlation with both simulated and manually-detected values.

  2. 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.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.

    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

  3. 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,

  4. 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...

  5. Analysis of X-ray Spectra of High-Z Elements obtained on Nike with high spectral and spatial resolution

    Science.gov (United States)

    Aglitskiy, Yefim; Weaver, J. L.; Karasik, M.; Serlin, V.; Obenschain, S. P.; Ralchenko, Yu.

    2014-10-01

    The spectra of multi-charged ions of Hf, Ta, W, Pt, Au and Bi have been studied on Nike krypton-fluoride laser facility with the help of two kinds of X-ray spectrometers. First, survey instrument covering a spectral range from 0.5 to 19.5 angstroms which allows simultaneous observation of both M- and N- spectra of above mentioned elements with high spectral resolution. Second, an imaging spectrometer with interchangeable spherically bent Quartz crystals that added higher efficiency, higher spectral resolution and high spatial resolution to the qualities of the former one. Multiple spectral lines with X-ray energies as high as 4 keV that belong to the isoelectronic sequences of Fe, Co, Ni, Cu and Zn were identified with the help of NOMAD package developed by Dr. Yu. Ralchenko and colleagues. In our continuous effort to support DOE-NNSA's inertial fusion program, this campaign covered a wide range of plasma conditions that result in production of relatively energetic X-rays. Work supported by the US DOE/NNSA.

  6. Near-infrared high-resolution real-time omnidirectional imaging platform for drone detection

    Science.gov (United States)

    Popovic, Vladan; Ott, Beat; Wellig, Peter; Leblebici, Yusuf

    2016-10-01

    Recent technological advancements in hardware systems have made higher quality cameras. State of the art panoramic systems use them to produce videos with a resolution of 9000 x 2400 pixels at a rate of 30 frames per second (fps).1 Many modern applications use object tracking to determine the speed and the path taken by each object moving through a scene. The detection requires detailed pixel analysis between two frames. In fields like surveillance systems or crowd analysis, this must be achieved in real time.2 In this paper, we focus on the system-level design of multi-camera sensor acquiring near-infrared (NIR) spectrum and its ability to detect mini-UAVs in a representative rural Swiss environment. The presented results show the UAV detection from the trial that we conducted during a field trial in August 2015.

  7. Performance of the HIRS/2 instrument on TIROS-N. [High Resolution Infrared Radiation Sounder

    Science.gov (United States)

    Koenig, E. W.

    1980-01-01

    The High Resolution Infrared Radiation Sounder (HIRS/2) was developed and flown on the TIROS-N satellite as one means of obtaining atmospheric vertical profile information. The HIRS/2 receives visible and infrared spectrum radiation through a single telescope and selects 20 narrow radiation channels by means of a rotating filter wheel. A passive radiant cooler provides an operating temperature of 106.7 K for the HgCdTe and InSb detectors while the visible detector operates at instrument frame temperature. Low noise amplifiers and digital processing provide 13 bit data for spacecraft data multiplexing and transmission. The qualities of system performance that determine sounding capability are the dynamic range of data collection, the noise equivalent radiance of the system, the registration of the air columns sampled in each channel and the ability to upgrade the calibration of the instrument to maintain the performance standard throughout life. The basic features, operating characteristics and performance of the instrument in test are described. Early orbital information from the TIROS-N launched on October 13, 1978 is given and some observations on system quality are made.

  8. Infra-red spectra of systems containing hydrogen-bonds; Spectres dans l'infrarouge de corps a liaison hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Marechal, Y [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    A new theory of the infrared spectra of H-bonded systems is presented, which analyses the different stretching motions in an X-H...Y bond, and studies the validity of their separation. We attribute the structure in the spectra of H-bond stretching motions to the anharmonic coupling of the modes X-H...Y with the modes X-H...H. Starting with the hypothesis that the X-H...Y motion is harmonic, but depends parametrically upon the X...Y distance, and taking into account the interaction between different H-bonds, we have been able to simulate quantitatively (intensity and position) the I.R. spectra of species such as imidazole and acetic acid dimers, which are the experimentally best resolved spectra. The isotope effect (substitution of H by D) is explained quite naturally, and the experimental spectrum of deuterated species is simulated quantitatively, without introducing any other hypothesis; this fact gives us a positive test for the validity of our theory. We have extended those previous considerations to the case of H-bonded crystals, in view of a future reconstitution of their I.R. spectra. The physical meaning of our theory is quite different to most of the previously proposed theories, which have not been confirmed quantitatively, to the best of our knowledge. Those theories did not take into account the interactions between different H-bonds. Thus our quantitative simulation of complex spectra of imidazole and acetic acid, together with the correct prediction of the isotope effect, help us thinking that the proposed mechanism is responsible for the different stretching motions in H-bonded systems. (author) [French] Nous exposons une nouvelle theorie des spectres infra-rouge de la liaison hydrogene, basee sur l'analyse des mouvements d'elongation des atomes d'une liaison X-H...Y, et nous recherchons les conditions de la separabilite de ces differents mouvements. L'origine de la structure des spectres d'elongation de l'hydrogene est attribuee au couplage des modes

  9. 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.

  10. Techniques for Handling Channeling in High Resolution Fourier Transform Spectra Recorded with Synchrotron Sources

    International Nuclear Information System (INIS)

    Ibrahim, Amr; PredoiCross, Adriana; Teillet, P. M.

    2010-01-01

    Seven different techniques in dealing the problem of channel spectra in Fourier transform Spectroscopy utilizing synchrotron source were examined and compared. Five of these techniques deal with the artifacts (spikes) in the recorded interferogram which in turn result in channel spectra within the spectral domain. Such interferogram editing method include replacing these spikes with zeros, straight line, fitted polynomial curve, rescaled spike and spike reduced with Gauss Function. Another two techniques try to target this issue in the spectral domain instead by either generating a synthetic background simulating the channels or measuring the channels parameters (amplitude, spacing and phase) to use in the spectral fitting program. Results showed spectral domain techniques produces higher quality results in terms of signal to noise and fitting residual. The effect of each method on the line parameters such as position, intensity are air broadening are also measured and discussed.

  11. A non-LTE model for the Jovian methane infrared emissions at high spectral resolution

    Science.gov (United States)

    Halthore, Rangasayi N.; Allen, J. E., Jr.; Decola, Philip L.

    1994-01-01

    High resolution spectra of Jupiter in the 3.3 micrometer region have so far failed to reveal either the continuum or the line emissions that can be unambiguously attributed to the nu(sub 3) band of methane (Drossart et al. 1993; Kim et al. 1991). Nu(sub 3) line intensities predicted with the help of two simple non-Local Thermodynamic Equilibrium (LTE) models -- a two-level model and a three-level model, using experimentally determined relaxation coefficients, are shown to be one to three orders of magnitude respectively below the 3-sigma noise level of these observations. Predicted nu(sub 4) emission intensities are consistent with observed values. If the methane mixing ratio below the homopause is assumed as 2 x 10(exp -3), a value of about 300 K is derived as an upper limit to the temperature of the high stratosphere at microbar levels.

  12. Visible-near infrared spectra of hydrous carbonates, with implications for the detection of carbonates in hyperspectral data of Mars

    Science.gov (United States)

    Harner, Patrick L.; Gilmore, Martha S.

    2015-04-01

    We present visible-near infrared (VNIR, 0.35-5 μm) spectra for a suite of hydrous carbonates that may be relevant to the surface of Mars. This includes VNIR spectra for ikaite, nesquehonite, synthetic monohydrocalcite and lansfordite over the 0.35-2.5 μm range that are new to the literature. The spectral features of the hydrous carbonates are dominated by absorptions at ∼1.0, 1.2, 1.4-1.5, 1.9 and 2.8 μm that are due to overtones and combinations of fundamental water and hydroxyl vibrations. Absorptions due to (CO3)2-, Mg-OH, Fe-OH, and/or water are seen at ∼2.3-2.5, 3.4, and 3.9 μm in hydrous Mg and Mg-Fe3+ carbonates containing hydroxyl groups, but are weaker than in the common anhydrous carbonates. When present in the hydrous carbonates, the positions of the centers of the 2.3 μm and/or 2.5 μm absorptions are often shifted relative to the anhydrous carbonates, which may be diagnostic. Some or all of the (CO3)2- absorptions typical of anhydrous carbonates are weak to absent in the hydrous carbonates, and thus this group may be difficult to distinguish from other hydrous minerals like sulfates, phyllosilicates or chlorides in Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) data using standard spectral search parameters for anhydrous carbonates. We present strategies for recognizing hydrous carbonates in CRISM data using combinations of spectral parameters that measure the intensity and shape of the water-related absorptions in these minerals.

  13. High-resolution spectra of stars in globular clusters. VI - Oxygen-deficient red giant stars in M13

    International Nuclear Information System (INIS)

    Brown, J.A.; Wallerstein, G.; Oke, J.B.

    1991-01-01

    From high-resolution, high signal-to-noise spectra, abundances of carbon, nitrogen, and oxygen and the C-12/C-13 ratio for five red giants in M13, including star II-67, which has previously been reported to be deficient in oxygen have been determined. Three of the five stars exhibit substantial oxygen deficiencies; O/Fe values range from +0.5 to less than about 0.3. The sum of the CNO nuclides is the same for all stars, which is interpreted as evidence that mixing of CNO-cycled material into the envelope is the cause of the variations in oxygen abundance. 41 refs

  14. [The radial velocity measurement accuracy of different spectral type low resolution stellar spectra at different signal-to-noise ratio].

    Science.gov (United States)

    Wang, Feng-Fei; Luo, A-Li; Zhao, Yong-Heng

    2014-02-01

    The radial velocity of the star is very important for the study of the dynamics structure and chemistry evolution of the Milky Way, is also an useful tool for looking for variable or special objects. In the present work, we focus on calculating the radial velocity of different spectral types of low-resolution stellar spectra by adopting a template matching method, so as to provide effective and reliable reference to the different aspects of scientific research We choose high signal-to-noise ratio (SNR) spectra of different spectral type stellar from the Sloan Digital Sky Survey (SDSS), and add different noise to simulate the stellar spectra with different SNR. Then we obtain theradial velocity measurement accuracy of different spectral type stellar spectra at different SNR by employing a template matching method. Meanwhile, the radial velocity measurement accuracy of white dwarf stars is analyzed as well. We concluded that the accuracy of radial velocity measurements of early-type stars is much higher than late-type ones. For example, the 1-sigma standard error of radial velocity measurements of A-type stars is 5-8 times as large as K-type and M-type stars. We discuss the reason and suggest that the very narrow lines of late-type stars ensure the accuracy of measurement of radial velocities, while the early-type stars with very wide Balmer lines, such as A-type stars, become sensitive to noise and obtain low accuracy of radial velocities. For the spectra of white dwarfs stars, the standard error of radial velocity measurement could be over 50 km x s(-1) because of their extremely wide Balmer lines. The above conclusion will provide a good reference for stellar scientific study.

  15. High Resolution Infrared Spectroscopy in Astronomy Proceedings of an ESO Workshop Held at Garching, Germany, 18-21 November 2003

    CERN Document Server

    Käufl, Hans Ulrich; Moorwood, Alan F. M

    2005-01-01

    Two specialized new instruments for ESO's VLT, VISIR and CRIRES, spawned the idea for this workshop. CRIRES is a dedicated very high resolution infrared spectrograph; VISIR features a high resolution spectroscopic mode. Together, the instruments combine the sensitivity of an 8m-telescope with the now well-established reliability of VLT-facility instruments. High resolution here means that lines in cool stellar atmospheres and HII-regions can be resolved. The astrophysical topics discussed in this rather specialized workshop range from the inner solar system to active galactic nuclei. There are many possibilities for new discoveries with these instruments, but the unique capability, which becomes available through high-resolution infrared spectroscopy, is the observation of molecular rotational-vibrational transitions in many astrophysical environments. Particularly interesting and surprising in this context, many papers on modeling and laboratory spectroscopy at the workshop appear to indicate that astronomic...

  16. High resolution radio observations of nuclear and circumnuclear regions of luminous infrared galaxies (LIRGs)

    Energy Technology Data Exchange (ETDEWEB)

    Alberdi, A; Perez-Torres, M A [Instituto de Astrofisica de Andalucia (IAA, CSIC), PO Box 3004, 18080-Granada (Spain); Colina, L [Instituto de Estructura de la Materia - IEM, CSIC, C, Serrano 115, 28005 Madrid (Spain); Torrelles, J M [Instituto de Ciencias del Espacio (ICE, CSIC) and IEEC, Gran Capita 2-4, 08034 Barcelona (Spain)], E-mail: antxon@iaa.es, E-mail: torres@iaa.es, E-mail: colina@damir.iem.csic.es, E-mail: torrelle@ieec.fcr.es

    2008-10-15

    High-resolution radio observations of the nuclear region of Luminous and Ultraluminous Infrared Galaxies (ULIRGs) have shown that its radio structure consists of a compact high surface-brightness central radio source immersed in a diffuse low brightness circumnuclear halo. While the central component could be associated with an AGN or compact star-forming regions where radio supernovae are exploding, it is well known that the circumnuclear regions host bursts of star-formation. The studies of radio supernovae can provide essential information about stellar evolution and CSM/ISM properties in regions hidden by dust at optical and IR wavelengths. In this contribution, we show results from radio interferometric observations from NGC 7469, IRAS 18293-3413 and IRAS 17138-1017 where three extremely bright radio supernovae have been found. High-resolution radio observations of these and other LIRGs would allow us to determine the core-collapse supernova rate in them as well as their star-formation rate.

  17. Signal-to-noise contribution of principal component loads in reconstructed near-infrared Raman tissue spectra.

    Science.gov (United States)

    Grimbergen, M C M; van Swol, C F P; Kendall, C; Verdaasdonk, R M; Stone, N; Bosch, J L H R

    2010-01-01

    The overall quality of Raman spectra in the near-infrared region, where biological samples are often studied, has benefited from various improvements to optical instrumentation over the past decade. However, obtaining ample spectral quality for analysis is still challenging due to device requirements and short integration times required for (in vivo) clinical applications of Raman spectroscopy. Multivariate analytical methods, such as principal component analysis (PCA) and linear discriminant analysis (LDA), are routinely applied to Raman spectral datasets to develop classification models. Data compression is necessary prior to discriminant analysis to prevent or decrease the degree of over-fitting. The logical threshold for the selection of principal components (PCs) to be used in discriminant analysis is likely to be at a point before the PCs begin to introduce equivalent signal and noise and, hence, include no additional value. Assessment of the signal-to-noise ratio (SNR) at a certain peak or over a specific spectral region will depend on the sample measured. Therefore, the mean SNR over the whole spectral region (SNR(msr)) is determined in the original spectrum as well as for spectra reconstructed from an increasing number of principal components. This paper introduces a method of assessing the influence of signal and noise from individual PC loads and indicates a method of selection of PCs for LDA. To evaluate this method, two data sets with different SNRs were used. The sets were obtained with the same Raman system and the same measurement parameters on bladder tissue collected during white light cystoscopy (set A) and fluorescence-guided cystoscopy (set B). This method shows that the mean SNR over the spectral range in the original Raman spectra of these two data sets is related to the signal and noise contribution of principal component loads. The difference in mean SNR over the spectral range can also be appreciated since fewer principal components can

  18. Effects of mercury on visible/near-infrared reflectance spectra of mustard spinach plants (Brassica rapa P.)

    International Nuclear Information System (INIS)

    Dunagan, Sarah C.; Gilmore, Martha S.; Varekamp, Johan C.

    2007-01-01

    Mustard spinach plants were grown in mercury-spiked and contaminated soils collected in the field under controlled laboratory conditions over a full growth cycle to test if vegetation grown in these soils has discernible characteristics in visible/near-infrared (VNIR) spectra. Foliar Hg concentrations (0.174-3.993 ppm) of the Mustard spinach plants were positively correlated with Hg concentration of soils and varied throughout the growing season. Equations relating foliar Hg concentration to spectral reflectance, its first derivative, and selected vegetation indices were generated using stepwise multiple linear regression. Significant correlations are found for limited wavelengths for specific treatments and dates. Ratio Vegetation Index (RVI) and Red Edge Position (REP) values of plants in Hg-spiked and field-contaminated soils are significantly lower relative to control plants during the early and middle portions of the growth cycle which may be related to lower chlorophyll abundance or functioning in Hg-contaminated plants. - Some spectral characteristics of leaves of Brassica rapa P. may be associated with foliar mercury content

  19. 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. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Infrared Spectra of the n-PROPYL and i-PROPYL Radicals in Solid Para-Hydrogen

    Science.gov (United States)

    Pullen, Gregory T.; Franke, Peter R.; Douberly, Gary E.; Lee, Yuan-Pern

    2017-06-01

    We report the infrared spectra of the n-propyl and i-propyl radicals measured in solid para-hydrogen (p-H_2) matrices at 3.2 K. n-Propyl and i-propyl radicals were produced via the 248 nm irradiation of matrices formed by co-depositing p-H_2 and either 1-Iodopropane (n-propyl) or 2-Iodopropane (i-propyl). Secondary photolysis was used to group spectral lines all due to the same species. Lines in the C-H stretching region were compared to previous work using the Helium Nanodroplet Isolation (HENDI) technique, and are in excellent agreement. In addition to a few lines previously measured in Ar matrices, we observe many previously unreported bands below 2000 \\wn, which we attribute to the n-propyl and i-propyl radicals. The assignment of features below 2000 \\wn are made via comparisons to anharmonic VPT2+K frequency computations. Peter R. Franke, Daniel P. Tabor, Christopher P. Moradi, Gary E. Douberly, Jay Agarwal, Henry F. Schaefer III, and Edwin L. Sibert III, Journal of Chemical Physics 145, 224304 (2016).

  1. INFRARED AND ULTRAVIOLET SPECTRA OF METHANE DILUTED IN SOLID NITROGEN AND IRRADIATED WITH ELECTRONS DURING DEPOSITION AT VARIOUS TEMPERATURES

    International Nuclear Information System (INIS)

    Chin, Chih-Hao; Chen, Sian-Cong; Liu, Meng-Chen; Huang, Tzu-Ping; Wu, Yu-Jong

    2016-01-01

    We recorded the infrared and ultraviolet absorption spectra of CH 4 :N 2 matrix samples that underwent electron bombardment during deposition in the temperature range of 10–44 K. In contrast to a previous experiment on the IR spectroscopy of electron-bombarded icy samples, methyl and azide radicals became the main products upon electron bombardment during deposition; furthermore, reduced production of nitrile species was observed for deposition at 10 and 20 K. On the other hand, for deposition above 33 K, the observed bands of the radical species (such as methyl and azide) decreased, and bands of large nitriles appeared. This observation may suggest that radical species easily diffuse and recombine to form more complex molecules in solid nitrogen at higher temperatures. Further measurements of similar samples at 10–33 K in the UV region revealed the intense band of azide radicals at 272.5 nm and weak, broad, overlapping features of methyl and azide radicals in the 225–197 nm region. For deposition at 44 K, only a broad feature centered at 219.4 nm was observed, and the possible carriers of nitrile species were proposed based on the corresponding IR spectrum and theoretical predictions of excitation energy. This band is similar to the observed absorption feature of Pluto’s surface recorded by the Hubble telescope in terms of both band position and bandwidth. Our findings therefore further support the suggestion that complex nitrile species may exist on the surface of Pluto.

  2. Medium-resolution Isaac Newton Telescope library of empirical spectra - II. The stellar atmospheric parameters

    NARCIS (Netherlands)

    Cenarro, A. J.; Peletier, R. F.; Sanchez-Blazquez, P.; Selam, S. O.; Toloba, E.; Cardiel, N.; Falcon-Barroso, J.; Gorgas, J.; Jimenez-Vicente, J.; Vazdekis, A.

    2007-01-01

    We present a homogeneous set of stellar atmospheric parameters (T-eff, log g, [Fe/H]) for MILES, a new spectral stellar library covering the range lambda lambda 3525-7500 angstrom at 2.3 angstrom (FWHM) spectral resolution. The library consists of 985 stars spanning a large range in atmospheric

  3. Coronal temperature diagnostics from high-resolution soft X-ray spectra

    Science.gov (United States)

    Strong, K. T.; Claflin, E. S.; Lemen, J. R.; Linford, G. A.

    1988-01-01

    The problem of deriving the temperature of the coronal plasma from soft X-ray spectra is discussed. Spectral atlas scans of the soft X-ray spectrum from the Flat Crystal Spectrometer on the Solar Maximum Mission are compared with theoretical predictions of the relative intensities of some of the brighter lines to determine which line intensity ratios give the most reliable temperature diagnostics. The techniques considered include line widths, He-like G ratios, intensity ratios, and ratios of lines formed by different elements. It is found that the best temperature diagnostics come from the ratios of lines formed by successive ionization stages of the same element.

  4. Modifications of the HEX program for fast automatic resolution of PIXE-spectra

    International Nuclear Information System (INIS)

    Johansson, G.I.

    1981-01-01

    The computer code HEX for resolving PIXE-spectra has been modified. By irradiating standard foils, the escape rations for X-ray peaks in the energy interval 3.3-10.6 keV have been measured. The results have been compared with theoretical calculations and experimental results of other research groups. The escape peaks have been included in the computer code. Pile-up peaks in the X-ray spectrum are also fitted by the modified computer program. This procedure is independent of the count rate and the pile-up interval. In addition an effective routine for dropping small X-ray peaks has been developed. (Author)

  5. High-resolution imaging and near-infrared spectroscopy of penumbral decay

    Science.gov (United States)

    Verma, M.; Denker, C.; Balthasar, H.; Kuckein, C.; Rezaei, R.; Sobotka, M.; Deng, N.; Wang, H.; Tritschler, A.; Collados, M.; Diercke, A.; Manrique, S. J. González

    2018-06-01

    Aims: Combining high-resolution spectropolarimetric and imaging data is key to understanding the decay process of sunspots as it allows us to scrutinize the velocity and magnetic fields of sunspots and their surroundings. Methods: Active region NOAA 12597 was observed on 2016 September 24 with the 1.5-meter GREGOR solar telescope using high-spatial-resolution imaging as well as imaging spectroscopy and near-infrared (NIR) spectropolarimetry. Horizontal proper motions were estimated with local correlation tracking, whereas line-of-sight (LOS) velocities were computed with spectral line fitting methods. The magnetic field properties were inferred with the "Stokes Inversions based on Response functions" (SIR) code for the Si I and Ca I NIR lines. Results: At the time of the GREGOR observations, the leading sunspot had two light bridges indicating the onset of its decay. One of the light bridges disappeared, and an elongated, dark umbral core at its edge appeared in a decaying penumbral sector facing the newly emerging flux. The flow and magnetic field properties of this penumbral sector exhibited weak Evershed flow, moat flow, and horizontal magnetic field. The penumbral gap adjacent to the elongated umbral core and the penumbra in that penumbral sector displayed LOS velocities similar to granulation. The separating polarities of a new flux system interacted with the leading and central part of the already established active region. As a consequence, the leading spot rotated 55° clockwise over 12 h. Conclusions: In the high-resolution observations of a decaying sunspot, the penumbral filaments facing the flux emergence site contained a darkened area resembling an umbral core filled with umbral dots. This umbral core had velocity and magnetic field properties similar to the sunspot umbra. This implies that the horizontal magnetic fields in the decaying penumbra became vertical as observed in flare-induced rapid penumbral decay, but on a very different time-scale.

  6. Copper L X-ray spectra measured by a high resolution ion-induced X-ray spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Ryohei; Hamaguchi, Dai; Kageyama, Hiroyoshi [Kyoto Inst. of Tech. (Japan); and others

    1997-03-01

    High resolution L X-ray emission spectra of Cu have been measured by 0.75 MeV/u H, He, and F, 0.73 MeV/u Ar, 0.64 MeV/u Si, and 0.073 MeV/u Si ion impacts with a crystal spectrometer. The X-ray transition energies in the Cu target for L{iota}, L{eta}, L{alpha}{sub 1,2}, L{beta}{sub 1}, and L{beta}{sub 3,4} diagram lines induced by light ion impacts are determined, which are in good agreement with those given in the reference. The difference in L X-ray emission spectra produced by H, He, F, Si, and Ar ions are considered and the L{alpha}{sub 1,2} and L{beta}{sub 1} emission spectra are compared with the calculated ones based on the multiconfiguration Dirac-Fock method. (author)

  7. TSAR: a program for automatic resonance assignment using 2D cross-sections of high dimensionality, high-resolution spectra

    Energy Technology Data Exchange (ETDEWEB)

    Zawadzka-Kazimierczuk, Anna; Kozminski, Wiktor [University of Warsaw, Faculty of Chemistry (Poland); Billeter, Martin, E-mail: martin.billeter@chem.gu.se [University of Gothenburg, Biophysics Group, Department of Chemistry and Molecular Biology (Sweden)

    2012-09-15

    While NMR studies of proteins typically aim at structure, dynamics or interactions, resonance assignments represent in almost all cases the initial step of the analysis. With increasing complexity of the NMR spectra, for example due to decreasing extent of ordered structure, this task often becomes both difficult and time-consuming, and the recording of high-dimensional data with high-resolution may be essential. Random sampling of the evolution time space, combined with sparse multidimensional Fourier transform (SMFT), allows for efficient recording of very high dimensional spectra ({>=}4 dimensions) while maintaining high resolution. However, the nature of this data demands for automation of the assignment process. Here we present the program TSAR (Tool for SMFT-based Assignment of Resonances), which exploits all advantages of SMFT input. Moreover, its flexibility allows to process data from any type of experiments that provide sequential connectivities. The algorithm was tested on several protein samples, including a disordered 81-residue fragment of the {delta} subunit of RNA polymerase from Bacillus subtilis containing various repetitive sequences. For our test examples, TSAR achieves a high percentage of assigned residues without any erroneous assignments.

  8. Quantifying K, U and Th contents of marine sediments using shipboard natural gamma radiation spectra measured on DV JOIDES Resolution

    Science.gov (United States)

    De Vleeschouwer, David; Dunlea, Ann G.; Auer, Gerald; Anderson, Chloe H.; Brumsack, Hans; de Loach, Aaron; Gurnis, Michael C.; Huh, Youngsook; Ishiwa, Takeshige; Jang, Kwangchul; Kominz, Michelle A.; März, Christian; Schnetger, Bernhard; Murray, Richard W.; Pälike, Heiko; Expedition 356 shipboard scientists, IODP

    2017-04-01

    During International Ocean Discovery Program (IODP) expeditions, shipboard-generated data provide the first insights into the cored sequences. The natural gamma radiation (NGR) of the recovered material, for example, is routinely measured on the ocean drilling research vessel DV JOIDES Resolution. At present, only total NGR counts are readily available as shipboard data, although full NGR spectra (counts as a function of gamma-ray energy level) are produced and archived. These spectra contain unexploited information, as one can estimate the sedimentary contents of potassium (K), thorium (Th), and uranium (U) from the characteristic gamma-ray energies of isotopes in the 40K, 232Th, and 238U radioactive decay series. Dunlea et al. [2013] quantified K, Th and U contents in sediment from the South Pacific Gyre by integrating counts over specific energy levels of the NGR spectrum. However, the algorithm used in their study is unavailable to the wider scientific community due to commercial proprietary reasons. Here, we present a new MATLAB algorithm for the quantification of NGR spectra that is transparent and accessible to future NGR users. We demonstrate the algorithm's performance by comparing its results to shore-based inductively coupled plasma-mass spectrometry (ICP-MS), inductively coupled plasma-emission spectrometry (ICP-ES), and quantitative wavelength-dispersive X-ray fluorescence (XRF) analyses. Samples for these comparisons come from eleven sites (U1341, U1343, U1366-U1369, U1414, U1428-U1430, U1463) cored in two oceans during five expeditions. In short, our algorithm rapidly produces detailed high-quality information on sediment properties during IODP expeditions at no extra cost. Dunlea, A. G., R. W. Murray, R. N. Harris, M. A. Vasiliev, H. Evans, A. J. Spivack, and S. D'Hondt (2013), Assessment and use of NGR instrumentation on the JOIDES Resolution to quantify U, Th, and K concentrations in marine sediment, Scientific Drilling, 15, 57-63.

  9. Enhancing time resolution by stabilized inverse filter and Q estimated on instantaneous spectra

    OpenAIRE

    Corrales, Álvaro; Cabrera, Francisco; Montes, Luis

    2014-01-01

    Physical phenomena, such as attenuation of high frequency components and velocity dispersion, deteriorate seismic images. To enhance seismic resolution, Q filtering is usually applied, where the accurate estimation of Q is the core of this approach. The Matching Pursuit (MP) approach is an instantaneous spectral analysis method that overcomes windowing problems caused by decomposing a seismic trace, providing a frequency spectrum for each time sample of the trace. By changing variables, the s...

  10. The Spitzer Infrared Nearby Galaxies Survey: A High-Resolution Spectroscopy Anthology

    Science.gov (United States)

    Dale, Daniel A.; SINGS Team

    2009-05-01

    Results from high resolution mid-infrared spectroscopy are presented for 155 nuclear and extranuclear regions from SINGS. The SINGS sample shows a wide range in the ratio of [SIII]18.71/[SIII]33.48, but the average ratio of the ensemble indicates a typical interstellar electron density of 300--400 cm-3 on 23"x15" scales and 500--600 cm-3 using 11"x9" apertures, independent of whether the region probed is a star-forming nuclear, a star-forming extranuclear, or an AGN environment. Evidence is provided that variations in gas-phase metallicity play an important role in driving variations in radiation field hardness, as indicated by [NeIII]15.56/[NeII]12.81, for regions powered by star formation. Conversely, the radiation hardness for galaxy nuclei powered by accretion around a massive black hole is independent of metal abundance. Furthermore, for metal-rich environments AGN are distinguishable from star-forming regions by significantly larger [NeIII]15.56/[NeII]12.81 ratios. Finally, [FeII]25.99/[NeII]12.81 versus [SiII]34.82/[SIII]33.48 also provides an empirical method for discerning AGN from normal star-forming sources. However, similar to [NeIII]15.56/[NeII]12.81, these mid-infrared line ratios lose their AGN/star-formation diagnostic powers for very low metallicity star-forming systems with hard radiation fields.

  11. Band resolution of optical spectra of solvated electrons in water, alcohols, and tetrahydrofuran

    International Nuclear Information System (INIS)

    Jou, F.-Y.; Freeman, G.R.

    1979-01-01

    The optical absorption spectra of solvated electrons in water, alcohols, and tetrahydrofuran are empirically resolved into two Gaussian bands and a continuum tail. The first Gaussian band covers most of the low energy side of the spectrum. The second Gaussian band lies at an energy slightly above that of the absorption maximum of the total spectrum. With the exception of tert-butyl alcohol, in water and alcohols the following were observed: (a) the first Gaussian bands have the same half-width, but the oscillator strength in water is about double that in an alcohol; (b) the second Gaussian bands have similar half-widths and oscillator strengths; (c) the continuum tails have similar half-widths, yet that in water possesses only about one third as much oscillator strength as the one in alcohol. In tert-butyl alcohol and tetrahydrofuran the first Gaussian band and the continuum tail each carry nearly half of the total oscillator strength. (author)

  12. Tensor decompositions for the analysis of atomic resolution electron energy loss spectra

    Energy Technology Data Exchange (ETDEWEB)

    Spiegelberg, Jakob; Rusz, Ján [Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala (Sweden); Pelckmans, Kristiaan [Department of Information Technology, Uppsala University, Box 337, S-751 05 Uppsala (Sweden)

    2017-04-15

    A selection of tensor decomposition techniques is presented for the detection of weak signals in electron energy loss spectroscopy (EELS) data. The focus of the analysis lies on the correct representation of the simulated spatial structure. An analysis scheme for EEL spectra combining two-dimensional and n-way decomposition methods is proposed. In particular, the performance of robust principal component analysis (ROBPCA), Tucker Decompositions using orthogonality constraints (Multilinear Singular Value Decomposition (MLSVD)) and Tucker decomposition without imposed constraints, canonical polyadic decomposition (CPD) and block term decompositions (BTD) on synthetic as well as experimental data is examined. - Highlights: • A scheme for compression and analysis of EELS or EDX data is proposed. • Several tensor decomposition techniques are presented for BSS on hyperspectral data. • Robust PCA and MLSVD are discussed for denoising of raw data.

  13. An innovative method for extracting isotopic information from low-resolution gamma spectra

    International Nuclear Information System (INIS)

    Miko, D.; Estep, R.J.; Rawool-Sullivan, M.W.

    1998-01-01

    A method is described for the extraction of isotopic information from attenuated gamma ray spectra using the gross-count material basis set (GC-MBS) model. This method solves for the isotopic composition of an unknown mixture of isotopes attenuated through an absorber of unknown material. For binary isotopic combinations the problem is nonlinear in only one variable and is easily solved using standard line optimization techniques. Results are presented for NaI spectrum analyses of various binary combinations of enriched uranium, depleted uranium, low burnup Pu, 137 Cs, and 133 Ba attenuated through a suite of absorbers ranging in Z from polyethylene through lead. The GC-MBS method results are compared to those computed using ordinary response function fitting and with a simple net peak area method. The GC-MBS method was found to be significantly more accurate than the other methods over the range of absorbers and isotopic blends studied

  14. High resolution FTIR spectroscopy of fluoroform 12CHF3 and critical analysis of the infrared spectrum from 25 to 1500 cm-1

    Science.gov (United States)

    Albert, S.; Bauerecker, S.; Bekhtereva, E. S.; Bolotova, I. B.; Hollenstein, H.; Quack, M.; Ulenikov, O. N.

    2018-05-01

    We report high-resolution (? 0.001 cm-1) Fourier Transform Infrared spectra of fluoroform (CHF3) including the pure rotational (far infrared or THz) range (28-65 cm-1), the ν3 fundamental (? = 700.099 cm-1), as well as the associated "hot' band 2ν3 - ν3 (? = 699.295 cm-1) and the 'atmospheric window' range 1100-1250 cm-1 containing the strongly coupled polyad of the levels ν2, ν5 and ν3 + ν6, at room temperature and at 120 K using the collisional cooling cell coupled to our Bruker IFS 125 HR prototype (ZP2001) spectrometer and Bruker IFS 125 HR ETH-SLS prototype at the Swiss Light Source providing intense synchrotron radiation. The pure rotational spectra provide new information about the vibrational ground state of CHF3, which is useful for further analysis of excited vibrational states. The ν3 fundamental band is re-investigated together with the corresponding 'hot' band 2ν3 - ν3 leading to an extension of the existing line lists up to 4430 transitions with ? = 66 for ν3 and 1040 transitions with ? = 43 for 2ν3 - ν3. About 6000 transitions were assigned to rovibrational levels in the polyad ν2/ν5/ν3 + ν6 with ? = 63 for ν2 (? = 1141.457 cm-1), ? = 63 for ν5 (? = 1157.335 cm-1) and ? = 59 for ν3 + ν6 (? = 1208.771 cm-1)(? = ? in each case). The resonance interactions between the ν2, ν5 and ν3 + ν6 states have been taken into account providing an accurate set of effective hamiltonian parameters, which reproduce the experimental results with an accuracy close to the experimental uncertainties (with a root mean square deviation drms = 0.00025 cm-1). The analysis is further extended to the ν4 fundamental (? = 1377.847 cm-1) interacting with 2ν3 (? = 1399.394 cm-1). The results are discussed in relation to the importance of understanding the spectra of CHF3 as a greenhouse gas and as part of our large effort to measure and understand the complete spectrum of CHF3 from the far-infrared to the near-infrared as a prototype for intramolecular

  15. High-resolution pyrimidine- and ribose-specific 4D HCCH-COSY spectra of RNA using the filter diagonalization method

    International Nuclear Information System (INIS)

    Douglas, Justin T.; Latham, Michael P.; Armstrong, Geoffrey S.; Bendiak, Brad; Pardi, Arthur

    2008-01-01

    The NMR spectra of nucleic acids suffer from severe peak overlap, which complicates resonance assignments. 4D NMR experiments can overcome much of the degeneracy in 2D and 3D spectra; however, the linear increase in acquisition time with each new dimension makes it impractical to acquire high-resolution 4D spectra using standard Fourier transform (FT) techniques. The filter diagonalization method (FDM) is a numerically efficient algorithm that fits the entire multi-dimensional time-domain data to a set of multi-dimensional oscillators. Selective 4D constant-time HCCH-COSY experiments that correlate the H5-C5-C6-H6 base spin systems of pyrimidines or the H1'-C1'-C2'-H2' spin systems of ribose sugars were acquired on the 13 C-labeled iron responsive element (IRE) RNA. FDM-processing of these 4D experiments recorded with only 8 complex points in the indirect dimensions showed superior spectral resolution than FT-processed spectra. Practical aspects of obtaining optimal FDM-processed spectra are discussed. The results here demonstrate that FDM-processing can be used to obtain high-resolution 4D spectra on a medium sized RNA in a fraction of the acquisition time normally required for high-resolution, high-dimensional spectra

  16. 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.

  17. High spatial resolution mid-infrared spectroscopy of the starburst galaxies NGC3256, IIZw 40 and Henize 2-10

    NARCIS (Netherlands)

    Martin-Hernandez, N. L.; Schaerer, D.; Peeters, E.; Tielens, A. G. G. M.; Sauvage, M.

    Aims. In order to show the importance of high spatial resolution observations of extra-galactic sources when compared to observations obtained with larger apertures such as ISO, we present N-band spectra (8-13 mu m) of some locations in three starburst galaxies. In particular, we show the two

  18. Improved mass resolution and mass accuracy in TOF-SIMS spectra and images using argon gas cluster ion beams.

    Science.gov (United States)

    Shon, Hyun Kyong; Yoon, Sohee; Moon, Jeong Hee; Lee, Tae Geol

    2016-06-09

    The popularity of argon gas cluster ion beams (Ar-GCIB) as primary ion beams in time-of-flight secondary ion mass spectrometry (TOF-SIMS) has increased because the molecular ions of large organic- and biomolecules can be detected with less damage to the sample surfaces. However, Ar-GCIB is limited by poor mass resolution as well as poor mass accuracy. The inferior quality of the mass resolution in a TOF-SIMS spectrum obtained by using Ar-GCIB compared to the one obtained by a bismuth liquid metal cluster ion beam and others makes it difficult to identify unknown peaks because of the mass interference from the neighboring peaks. However, in this study, the authors demonstrate improved mass resolution in TOF-SIMS using Ar-GCIB through the delayed extraction of secondary ions, a method typically used in TOF mass spectrometry to increase mass resolution. As for poor mass accuracy, although mass calibration using internal peaks with low mass such as hydrogen and carbon is a common approach in TOF-SIMS, it is unsuited to the present study because of the disappearance of the low-mass peaks in the delayed extraction mode. To resolve this issue, external mass calibration, another regularly used method in TOF-MS, was adapted to enhance mass accuracy in the spectrum and image generated by TOF-SIMS using Ar-GCIB in the delayed extraction mode. By producing spectra analyses of a peptide mixture and bovine serum albumin protein digested with trypsin, along with image analyses of rat brain samples, the authors demonstrate for the first time the enhancement of mass resolution and mass accuracy for the purpose of analyzing large biomolecules in TOF-SIMS using Ar-GCIB through the use of delayed extraction and external mass calibration.

  19. Technique for measuring hot plsma electron temperture by soft X-ray spectra with increased resolution

    International Nuclear Information System (INIS)

    Gulyaev, V.A.; Kabanovskij, S.V.; Lyadina, E.S.

    1985-01-01

    Ways of improving time resolution of amplitude spectrometers used for diagnostics of hot plasma in tokamaks are discussed. The circuit of an analog-to-digital processor for processing signals coming from detectors is suggested. The converter comprises 8 similar channels each of them including an input shaper, differential discriminator with a wide energy band; fast shaper with shaping time of 0.1-0.2 μs, analog delay circuit, linear transmission circuit, control device, slow shaping circuit, differential discriminator with a narrow energy band, digital intensimeter. Model test of the described channel is conducted; it confirmed correctness of the applied method

  20. The ground state infrared spectra of several isotopic forms of the CdH and ZnH radicals

    International Nuclear Information System (INIS)

    Urban, R.; Magg, U.; Birk, H.; Jones, H.

    1990-01-01

    The infrared spectra of six isotopic forms of cadmium monohydride, [ 116 CdH (7.6%), 114 CdH (28.9%), 113 CdH (12.3%), 112 CdH (24.1%), 111 CdH (12.7%), and 110 CdH (12.4%)] and four isotopic forms of zinc hydride [ 68 ZnH (18.6%), 67 ZnH (4.1%), 66 ZnH (27.8%), and 64 ZnH (48.9%)] have been observed in natural abundance in their ground electronic state ( 2 Σ + ) in the gas phase using a diode laser spectrometer. A number of transitions of 108 CdH (0.9%) and 106 CdH (1.2%) and 70 ZnH (0.6%) were also observed, but too little data was accumulated to allow a good analysis. The hydrides were produced by reaction of hydrogen with metal vapor at elevated temperature in an electric discharge. The analysis of the experimental data was carried out in two ways. (a) A complete set of Dunham parameters and spin--rotation parameters (γ parameters) was determined for each isotopic species of the two radicals and (b) a set of mass-independent parameters were calculated for both ZnH and CdH. Since only information over the isotopic species of the heavy atom was produced in each case, effects arising from a breakdown of the Born--Oppenheimer approximation were negligible. The effects of the strong anharmonicity present in these two molecules on the values of the parameters are discussed

  1. Infrared spectra and stability of CO and H2O sorption over Ag-exchanged ZSM-5 zeolite: DFT study

    International Nuclear Information System (INIS)

    Jiang Shujun; Huang Shiping; Tu Weixia; Zhu Jiqin

    2009-01-01

    The infrared spectra and stability of CO and H 2 O sorption over Ag-exchanged ZSM-5 zeolite were investigated by using density function theory (DFT). The changes of NBO charge show that the electron transfers from CO molecule to the Ag + cation to form an σ-bond, and it accompanies by the back donation of d-electrons from Ag + cation to the CO (π*) orbital as one and two CO molecules are adsorbed on Ag-ZSM-5. The free energy changes ΔG, -5.55 kcal/mol and 6.52 kcal/mol for one and two CO molecules, illustrate that the Ag + (CO) 2 complex is unstable at the room temperature. The vibration frequency of C-O stretching of one CO molecule bonded to Ag + ion at 2211 cm -1 is in good agreement with the experimental results. The calculated C-O symmetric and antisymmetric stretching frequencies in the Ag + (CO) 2 complex shift to 2231 cm -1 and 2205 cm -1 when the second CO molecule is adsorbed. The calculated C-O stretching frequency in CO-Ag-ZSM-5-H 2 O complex shifts to 2199 cm -1 , the symmetric and antisymmetric O-H stretching frequencies are 3390 cm -1 and 3869 cm -1 , respectively. The Gibbs free energy change (ΔG H 2 O ) is -6.58 kcal/mol as a H 2 O molecule is adsorbed on CO-Ag-ZSM-5 complex at 298 K. The results show that CO-Ag-ZSM-5-H 2 O complex is more stable at room temperature

  2. Peak fitting and identification software library for high resolution gamma-ray spectra

    International Nuclear Information System (INIS)

    Uher, Josef; Roach, Greg; Tickner, James

    2010-01-01

    A new gamma-ray spectral analysis software package is under development in our laboratory. It can be operated as a stand-alone program or called as a software library from Java, C, C++ and MATLAB TM environments. It provides an advanced graphical user interface for data acquisition, spectral analysis and radioisotope identification. The code uses a peak-fitting function that includes peak asymmetry, Compton continuum and flexible background terms. Peak fitting function parameters can be calibrated as functions of energy. Each parameter can be constrained to improve fitting of overlapping peaks. All of these features can be adjusted by the user. To assist with peak identification, the code can automatically measure half-lives of single or multiple overlapping peaks from a time series of spectra. It implements library-based peak identification, with options for restricting the search based on radioisotope half-lives and reaction types. The software also improves the reliability of isotope identification by utilizing Monte-Carlo simulation results.

  3. High-Resolution Near-Infrared Polarimetry of a Circumstellar Disk around UX Tau A

    Science.gov (United States)

    Serabyn, G.; Grady, C. A.; Currie, T.

    2012-01-01

    We present H-band polarimetric imagery of UX Tau A taken with HiCIAO/AO188 on the Subaru Telescope. UX Tau A has been classified as a pre-transitional disk object, with a gap structure separating its inner and outer disks. Our imagery taken with the 0.15" (21 AU) radius coronagraphic mask has revealed a strongly polarized circumstellar disk surrounding UX Tau A which extends to 120 AU, at a spatial resolution of 0.1" (14 AU). It is inclined by 46 degrees plus or minus 2 degrees as the west side is nearest. Although SED modeling and sub-millimeter imagery suggested the presence of a gap in the disk, with the inner edge of the outer disk estimated to be located at 25 - 30 AU, we detect no evidence of a gap at the limit of our inner working angle (23AU) at the near-infrared wavelength. We attribute the observed strong polarization (up to 66 %) to light scattering by dust grains in the disk. However, neither polarization models of the circumstellar disk based on Rayleigh scattering nor Mie scattering approximations were consistent with the observed azimuthal profile of the polarization degrees of the disk. Instead, a geometric optics model of the disk with nonspherical grains with the radii of 30 micrometers is consistent with the observed profile. We suggest that the dust grains have experienced frequent collisional coagulations and have grown in the circumstellar disk of UX Tau A.

  4. High-Resolution Infrared Spectroscopic Observations of the Upper Scorpius Eclipsing Binary EPIC 203868608

    Science.gov (United States)

    Johnson, Marshall C.; Mace, Gregory N.; Kim, Hwihyun; Kaplan, Kyle; McLane, Jacob; Sokal, Kimberly R.

    2017-06-01

    EPIC 203868608 is a source in the ~10 Myr old Upper Scorpius OB association. Using K2 photometry and ground-based follow-up observations, David et al. (2016) found that it consists of two brown dwarfs with a tertiary object at a projected separation of ~20 AU; the former objects appear to be a double-lined eclipsing binary with a period of 4.5 days. This is one of only two known eclipsing SB2s where both components are below the hydrogen-burning limit. We present additional follow-up observations of this system from the IGRINS high-resolution near-infrared spectrograph at McDonald Observatory. Our measured radial velocities do not follow the orbital solution presented by David et al. (2016). Instead, our combined IGRINS plus literature radial velocity dataset appears to indicate a period significantly different than that of the eclipsing binary obvious from the K2 light curve. We will discuss possible scenarios to account for the conflicting observations of this system.

  5. High-Resolution Spectroscopy at the Wyoming Infrared Observatory: Setting TESS Science on FHiRE

    Science.gov (United States)

    Jang-Condell, Hannah; Pierce, Michael J.; Pilachowski, C. A.; Kobulnicky, Henry; McLane, Jacob N.

    2018-01-01

    The Fiber High Resolution Echelle (FHiRE) spectrograph is a new instrument designed for the 2.3-m Wyoming InfraRed Observatory (WIRO). With the construction of a vacuum chamber for FHiRE to stabilize the spectrograph and a temperature-stabilized Thorium-Argon lamp for precise velocity calibration, we will be able to achieve 1 m/s RV precision, making it an ideal instrument for finding exoplanets. Details of the design of FHiRE are presented in a companion poster (Pierce et al.). The construction of this instrument is well-timed with the planned 2018 launch of NASA's Transiting Exoplanet Survey Satellite (TESS) mission. TESS will require a great deal of follow-up spectroscopy to characterize potential exoplanet host stars as well as radial velocity measurements to confirm new exoplanets. WIRO is ideally suited to acquire the long-term, high-cadence observations that will be required to make progress in this frontier area of astrophysics. We will coordinate our efforts with the TESS Follow-up Observing Program (TFOP), specifically as part of the Recon Spectroscopy and Precise Radial Velocity Work sub-groups.This work is supported by a grant from NASA EPSCOR.

  6. Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in a polar liquid

    International Nuclear Information System (INIS)

    Hanna, Gabriel; Geva, Eitan

    2010-01-01

    The signature of hydrogen-bond strength on the one- and two-dimensional infrared spectra of the hydrogen-stretch in a hydrogen-bonded complex dissolved in a polar liquid was investigated via mixed quantum-classical molecular dynamics simulations. Non-Condon effects were found to intensify with increasing hydrogen-bond strength and to shift oscillator strength from the stable configurations that correspond to the ionic and covalent tautomers into unstable configurations that correspond to the transition-state between them. The transition-state peak is observed to blue shift and increase in intensity with increasing hydrogen-bond strength, and to dominate the spectra in the case of a strong hydrogen-bond. It is argued that the application of multidimensional infrared spectroscopy in the region of the transition-state peak can provide a uniquely direct probe of the molecular events underlying breaking and forming of hydrogen-bonds in the condensed phase.

  7. New Measurement of Singly Ionized Selenium Spectra by High Resolution Fourier Transform and Grating Spectroscopy

    Science.gov (United States)

    Hala, Noman; Nave, G.; Kramida, A.; Ahmad, T.; Nahar, S.; Pradhan, A.

    2015-05-01

    We report new measurements of singly ionised selenium, an element of the iron group detected in nearly twice as many planetary nebulae as any other trans-iron element. We use the NIST 2 m UV/Vis/IR and FT700 UV/Vis Fourier transform spectrometers over the wavelength range of 2000 Å-2.5 μm, supplemented in the lower wavelength region 300-2400 Å with grating spectra taken on a 3-m normal incidence vacuum spectrograph. The analysis of Se II is being extended, covering the wide spectral region from UV to IR. From our investigation, we found serious inconsistency and incompleteness in the previously published results, where several levels were reported without any designation. The analysis is being revised and extended with the help of semiempirical quasi-relativistic Hartree-Fock calculations, starting with the 4s24p3- [4s24p2(4d +5d +5s +6s) +4s4p4] transition array. Out of fifty-two previously reported levels, we rejected thirteen and found several new level values. With the new measurements, we expect to observe transitions between 4s24p2(4d +5s) and 4s24p2(5p +4f), lying in the visible and IR region. A complete interpretation of the level system of both parities will be assisted by least squares fitted parametric calculations. In all, we have already classified about 450 observed lines involving 89 energy levels.

  8. Prepared for the thirtieth annual conference on bioassay analytical and environmental chemistry. Reliable analysis of high resolution gamma spectra

    International Nuclear Information System (INIS)

    Spitz, H.B.; Buschbom, R.; Rieksts, G.A.; Palmer, H.E.

    1985-01-01

    A new method has been developed to reliably analyze pulse height-energy spectra obtained from measurements employing high resolution germanium detectors. The method employs a simple data transformation and smoothing function to calculate background and identify photopeaks and isotopic analysis. This technique is elegant in its simplicity because it avoids dependence upon complex spectrum deconvolution, stripping, or other least-square-fitting techniques which complicate the assessment of measurement reliability. A moving median was chosen for data smoothing because, unlike moving averages, medians are not dominated by extreme data points. Finally, peaks are identified whenever the difference between the background spectrum and the transformed spectrum exceeds a pre-determined number of standard deviations

  9. A method for analyzing low statistics high resolution spectra from 210Pb in underground coal miners from Brazil

    International Nuclear Information System (INIS)

    Dantas, A.L.A.; Dantas, B.M.; Lipsztein, J.L.; Spitz, H.B.

    2006-01-01

    A survey conducted by the IRD-CNEN determined that some workers from an underground coal mine in the south of Brazil were exposed to elevated airborne concentrations of 222 Rn. Because inhalation of high airborne concentrations of 222 Rn can lead to an increase of 210 Pb in bone, in vivo measurements of 210 Pb in the skeleton were performed in selected underground workers from this mine. Measurements were performed using an array of high-resolution germanium detectors positioned around the head and knee to detect the low abundant 46.5 keV photon emitted by 210 Pb. The gamma-ray spectra were analyzed using a moving median smoothing function to detect the presence of a photopeak at 46.5 keV. The minimum detectable activity of 210 Pb in the skeleton using this methodology was 50 Bq. (author)

  10. High-resolution 3-μm spectra of Jupiter: Latitudinal spectral variations influenced by molecules, clouds, and haze

    Science.gov (United States)

    Kim, Sang J.; Geballe, T. R.; Kim, J. H.; Jung, A.; Seo, H. J.; Minh, Y. C.

    2010-08-01

    We present latitudinally-resolved high-resolution ( R = 37,000) pole-to-pole spectra of Jupiter in various narrow longitudinal ranges, in spectral intervals covering roughly half of the spectral range 2.86-3.53 μm. We have analyzed the data with the aid of synthetic spectra generated from a model jovian atmosphere that included lines of CH 4, CH 3D, NH 3, C 2H 2, C 2H 6, PH 3, and HCN, as well as clouds and haze. Numerous spectral features of many of these molecular species are present and are individually identified for the first time, as are many lines of H3+ and a few unidentified spectral features. In both polar regions the 2.86-3.10-μm continuum is more than 10 times weaker than in spectra at lower latitudes, implying that in this wavelength range the single-scattering albedos of polar haze particles are very low. In contrast, the 3.24-3.53 μm the weak polar and equatorial continua are of comparable intensity. We derive vertical distributions of NH 3, C 2H 2 and C 2H 6, and find that the mixing ratios of NH 3 and C 2H 6 show little variation between equatorial and polar regions. However, the mixing ratios of C 2H 2 in the northern and southern polar regions are ˜6 and ˜3 times, respectively, less than those in the equatorial regions. The derived mixing ratio curves of C 2H 2 and C 2H 6 extend up to the 10 -6 bar level, a significantly higher altitude than most previous results in the literature. Further ground-based observations covering other longitudes are needed to test if these mixing ratios are representative values for the equatorial and polar regions.

  11. Use of an iterative convolution approach for qualitative and quantitative peak analysis in low resolution gamma-ray spectra

    International Nuclear Information System (INIS)

    Gardner, Robin P.; Ai Xianyun; Peeples, Cody R.; Wang, Jiaxin; Lee, Kyoung; Peeples, Johanna L.; Calderon, Adan

    2011-01-01

    In many applications, low resolution gamma-ray spectrometers, such as sodium iodide scintillation detectors, are widely used primarily due to their relatively low cost and high detection efficiency. There is widespread interest in improved methods for analyzing spectral data acquired with such devices, using inverse analysis. Peak means and peak areas in gamma- and X-ray spectra are needed for both qualitative and quantitative analysis. This paper introduces the PEAKSI code package that was developed at the Center for Engineering Applications of Radioisotopes (CEAR). The basic approach described here is to use accurate forward models and iterative convolution instead of direct deconvolution. Rather than smoothing and differentiation a combination of linear regression and non-linear searching is used to minimize the reduced chi-square, since this approach retains the capability of establishing uncertainties in the estimated peak parameters. The PEAKSI package uses a Levenberg-Marquardt (LM) non-linear search method combined with multiple linear regression (MLR) to minimize the reduced chi-square value for fitting single or multiple overlapping peaks to determine peak parameters, including peak means, peak standard deviations or full width at half maximum (FWHM), net peak counts, and background counts of peaks in experimental gamma-ray spectra. This approach maintains the natural error structure so that parameter uncertainties can be estimated. The plan is to release this code to the public in the near future.

  12. Probing Conditions at Ionized/Molecular Gas Interfaces With High Resolution Near-Infrared Spectroscopy

    Science.gov (United States)

    Kaplan, Kyle Franklin

    2017-08-01

    Regions of star formation and star death in our Galaxy trace the cycle of gas and dust in the interstellar medium (ISM). Gas in dense molecular clouds collapses to form stars, and stars at the end of their lives return the gas that made up their outer layers back out into the Galaxy. Hot stars generate copious amounts of ultraviolet photons which interact with the surrounding medium and dominate the energetics, ionization state, and chemistry of the gas. The interface where molecular gas is being dissociated into neutral atomic gas by far-UV photons from a nearby hot source is called a photodissociation or photon-dominated region (PDR). PDRs are found primarily in star forming regions where O and B stars serve as the source of UV photons, and in planetary nebulae where the hot core of the dying star acts as the UV source. The main target of this dissertation is molecular hydrogen (H2), the most abundant molecule in the Universe, made from hydrogen formed during the Big Bang. H2 makes up the overwhelming majority of molecules found in the ISM and in PDRs. Far-UV radiation absorbed by H2 will excite an electron in the molecule. The molecule then either dissociates ( 10% of the time; Field et al. 1966) or decays into excited rotational and vibrational ("rovibrational") levels of the electronic ground state. These excited rovibrational levels then decay via a radiative cascade to the ground rovibrational state (v = 0, J = 0), giving rise to a large number of transitions observable in emission from the mid-IR to the optical (Black & van Dishoeck, 1987). These transitions provide an excellent probe of the excitation and conditions within the gas. These transitions are also observed in warm H2, such as in shocks, where collisions excite H2 to higher rovibrational levels. High resolution near-infrared spectroscopy, with its ability to see through dust, and avoid telluric absorption and emission, serves as an effective tool to detect emission from ions, atoms, and molecules

  13. 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.

  14. A new method to discriminate secondary organic aerosols from different sources using high-resolution aerosol mass spectra

    Science.gov (United States)

    Heringa, M. F.; Decarlo, P. F.; Chirico, R.; Tritscher, T.; Clairotte, M.; Mohr, C.; Crippa, M.; Slowik, J. G.; Pfaffenberger, L.; Dommen, J.; Weingartner, E.; Prévôt, A. S. H.; Baltensperger, U.

    2012-02-01

    Organic aerosol (OA) represents a significant and often major fraction of the non-refractory PM1 (particulate matter with an aerodynamic diameter da car and a two-stroke Euro 2 scooter were characterized with an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS) and compared to SOA from α-pinene. The emissions were sampled from the chimney/tailpipe by a heated inlet system and filtered before injection into a smog chamber. The gas phase emissions were irradiated by xenon arc lamps to initiate photo-chemistry which led to nucleation and subsequent particle growth by SOA production. Duplicate experiments were performed for each SOA type, with the averaged organic mass spectra showing Pearson's r values >0.94 for the correlations between the four different SOA types after five hours of aging. High-resolution mass spectra (HR-MS) showed that the dominant peaks in the MS, m/z 43 and 44, are dominated by the oxygenated ions C2H3O+ and CO2+, respectively, similarly to the relatively fresh semi-volatile oxygenated OA (SV-OOA) observed in the ambient aerosol. The atomic O:C ratios were found to be in the range of 0.25-0.55 with no major increase during the first five hours of aging. On average, the diesel SOA showed the lowest O:C ratio followed by SOA from wood burning, α-pinene and the scooter emissions. Grouping the fragment ions revealed that the SOA source with the highest O:C ratio had the largest fraction of small ions. The HR data of the four sources could be clustered and separated using principal component analysis (PCA). The model showed a significant separation of the four SOA types and clustering of the duplicate experiments on the first two principal components (PCs), which explained 79% of the total variance. Projection of ambient SV-OOA spectra resolved by positive matrix factorization (PMF) showed that this approach could be useful to identify large contributions of the tested SOA sources to SV-OOA. The first results from this

  15. HIGH-RESOLUTION INFRARED IMAGING AND SPECTROSCOPY OF THE Z CANIS MAJORIS SYSTEM DURING QUIESCENCE AND OUTBURST

    Energy Technology Data Exchange (ETDEWEB)

    Hinkley, Sasha; Hillenbrand, Lynne; Crepp, Justin R. [Department of Astronomy, California Institute of Technology, 1200 E. California Blvd, MC 249-17, Pasadena, CA 91125 (United States); Oppenheimer, Ben R.; Zimmerman, Neil; Brenner, Douglas [Astrophysics Department, American Museum of Natural History, Central Park West at 79th Street, New York, NY 10024 (United States); Rice, Emily L. [Department of Engineering Science and Physics, College of Staten Island, City University of New York, 2800 Victory Bvld, Staten Island, NY 10314 (United States); Pueyo, Laurent [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Vasisht, Gautam; Roberts, Jennifer E.; Roberts, Lewis C. Jr.; Burruss, Rick; Wallace, J. Kent; Cady, Eric; Zhai, Chengxing [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Dr., Pasadena, CA 91109 (United States); Kraus, Adam L. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA, 02138 (United States); Ireland, Michael J. [Department of Physics and Astronomy, Macquarie University, New South Wales, NSW 2109 (Australia); Beichman, Charles [NASA Exoplanet Science Institute, California Institute of Technology, Pasadena, CA 91125 (United States); Dekany, Richard [Caltech Optical Observatories, California Institute of Technology, Pasadena, CA 91125 (United States); Parry, Ian R. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); and others

    2013-01-20

    We present adaptive optics photometry and spectra in the JHKL bands along with high spectral resolution K-band spectroscopy for each component of the Z Canis Majoris system. Our high angular resolution photometry of this very young ({approx}<1 Myr) binary, comprised of an FU Ori object and a Herbig Ae/Be star, was gathered shortly after the 2008 outburst while our high-resolution spectroscopy was gathered during a quiescent phase. Our photometry conclusively determines that the outburst was due solely to the embedded Herbig Ae/Be member, supporting results from earlier works, and that the optically visible FU Ori component decreased slightly ({approx}30%) in luminosity during the same period, consistent with previous works on the variability of FU Ori type systems. Further, our high-resolution K-band spectra definitively demonstrate that the 2.294 {mu}m CO absorption feature seen in composite spectra of the system is due solely to the FU Ori component, while a prominent CO emission feature at the same wavelength, long suspected to be associated with the innermost regions of a circumstellar accretion disk, can be assigned to the Herbig Ae/Be member. These findings clarify previous analyses of the origin of the CO emission in this complex system.

  16. High Spatial Resolution Airborne Multispectral Thermal Infrared Remote Sensing Data for Analysis of Urban Landscape Characteristics

    Science.gov (United States)

    Quattrochi, Dale A.; Luvall, Jeffrey C.; Estes, Maurice G., Jr.; Arnold, James E. (Technical Monitor)

    2000-01-01

    We have used airborne multispectral thermal infrared (TIR) remote sensing data collected at a high spatial resolution (i.e., 10m) over several cities in the United States to study thermal energy characteristics of the urban landscape. These TIR data provide a unique opportunity to quantify thermal responses from discrete surfaces typical of the urban landscape and to identify both the spatial arrangement and patterns of thermal processes across the city. The information obtained from these data is critical to understanding how urban surfaces drive or force development of the Urban Heat Island (UHI) effect, which exists as a dome of elevated air temperatures that presides over cities in contrast to surrounding non-urbanized areas. The UHI is most pronounced in the summertime where urban surfaces, such as rooftops and pavement, store solar radiation throughout the day, and release this stored energy slowly after sunset creating air temperatures over the city that are in excess of 2-4'C warmer in contrast with non-urban or rural air temperatures. The UHI can also exist as a daytime phenomenon with surface temperatures in downtown areas of cities exceeding 38'C. The implications of the UHI are significant, particularly as an additive source of thermal energy input that exacerbates the overall production of ground level ozone over cities. We have used the Airborne Thermal and Land Applications Sensor (ATLAS), flown onboard a Lear 23 jet aircraft from the NASA Stennis Space Center, to acquire high spatial resolution multispectral TIR data (i.e., 6 bandwidths between 8.2-12.2 (um) over Huntsville, Alabama, Atlanta, Georgia, Baton Rouge, Louisiana, Salt Lake City, Utah, and Sacramento, California. These TIR data have been used to produce maps and other products, showing the spatial distribution of heating and cooling patterns over these cities to better understand how the morphology of the urban landscape affects development of the UHI. In turn, these data have been used

  17. Real-time person detection in low-resolution thermal infrared imagery with MSER and CNNs

    Science.gov (United States)

    Herrmann, Christian; Müller, Thomas; Willersinn, Dieter; Beyerer, Jürgen

    2016-10-01

    In many camera-based systems, person detection and localization is an important step for safety and security applications such as search and rescue, reconnaissance, surveillance, or driver assistance. Long-wave infrared (LWIR) imagery promises to simplify this task because it is less affected by background clutter or illumination changes. In contrast to a lot of related work, we make no assumptions about any movement of persons or the camera, i.e. persons may stand still and the camera may move or any combination thereof. Furthermore, persons may appear arbitrarily in near or far distances to the camera leading to low-resolution persons in far distances. To address this task, we propose a two-stage system, including a proposal generation method and a classifier to verify, if the detected proposals really are persons. In contradiction to use all possible proposals as with sliding window approaches, we apply Maximally Stable Extremal Regions (MSER) and classify the detected proposals afterwards with a Convolutional Neural Network (CNN). The MSER algorithm acts as a hot spot detector when applied to LWIR imagery. Because the body temperature of persons is usually higher than the background, they appear as hot spots in the image. However, the MSER algorithm is unable to distinguish between different kinds of hot spots. Thus, all further LWIR sources such as windows, animals or vehicles will be detected, too. Still by applying MSER, the number of proposals is reduced significantly in comparison to a sliding window approach which allows employing the high discriminative capabilities of deep neural networks classifiers that were recently shown in several applications such as face recognition or image content classification. We suggest using a CNN as classifier for the detected hot spots and train it to discriminate between person hot spots and all further hot spots. We specifically design a CNN that is suitable for the low-resolution person hot spots that are common with

  18. Facile and high spatial resolution ratio-metric luminescence thermal mapping in microfluidics by near infrared excited upconversion nanoparticles

    International Nuclear Information System (INIS)

    Wang, Yu; Li, Shunbo; Wen, Weijia; Cao, Wenbin

    2016-01-01

    A local area temperature monitor is important for precise control of chemical and biological processes in microfluidics. In this work, we developed a facile method to realize micron spatial resolution of temperature mapping in a microfluidic channel quickly and cost effectively. Based on the temperature dependent fluorescence emission of NaYF 4 :Yb 3+ , Er 3+ upconversion nanoparticles (UCNPs) under near-infrared irradiation, ratio-metric imaging of UCNPs doped polydimethylsiloxane can map detailed temperature distribution in the channel. Unlike some reported strategies that utilize temperature sensitive organic dye (such as Rhodamine) to achieve thermal sensing, our method is highly chemically inert and physically stable without any performance degradation in long term operation. Moreover, this method can be easily scaled up or down, since the spatial and temperature resolution is determined by an optical imaging system. Our method supplied a simple and efficient solution for temperature mapping on a heterogeneous surface where usage of an infrared thermal camera was limited

  19. Detection of water leakage in buried pipes using infrared technology; a comparative study of using high and low resolution infrared cameras for evaluating distant remote detection

    OpenAIRE

    Shakmak, B; Al-Habaibeh, A

    2015-01-01

    Water is one of the most precious commodities around the world. However, significant amount of water is lost daily in many countries through broken and leaking pipes. This paper investigates the use of low and high resolution infrared systems to detect water leakage in relatively dry countries. The overall aim is to develop a non-contact and high speed system that could be used to detect leakage in pipes remotely via the effect of the change in humidity on the temperature of the ground due to...

  20. Crossing the Resolution Limit in Near-Infrared Imaging of Silicon Chips: Targeting 10-nm Node Technology

    Directory of Open Access Journals (Sweden)

    Krishna Agarwal

    2015-05-01

    Full Text Available The best reported resolution in optical failure analysis of silicon chips is 120-nm half pitch demonstrated by Semicaps Private Limited, whereas the current and future industry requirement for 10-nm node technology is 100-nm half pitch. We show the first experimental evidence for resolution of features with 100-nm half pitch buried in silicon (λ/10.6, thus fulfilling the industry requirement. These results are obtained using near-infrared reflection-mode imaging using a solid immersion lens. The key novel feature of our approach is the choice of an appropriately sized collection pinhole. Although it is usually understood that, in general, resolution is improved by using the smallest pinhole consistent with an adequate signal level, it is found that in practice for silicon chips there is an optimum pinhole size, determined by the generation of induced currents in the sample. In failure analysis of silicon chips, nondestructive imaging is important to avoid disturbing the functionality of integrated circuits. High-resolution imaging techniques like SEM or TEM require the transistors to be exposed destructively. Optical microscopy techniques may be used, but silicon is opaque in the visible spectrum, mandating the use of near-infrared light and thus poor resolution in conventional optical microscopy. We expect our result to change the way semiconductor failure analysis is performed.

  1. Masterpieces unmasked: New high-resolution infrared cameras produce rich, detailed images of artwork, and create new controversies

    CERN Document Server

    Marshall, J

    2002-01-01

    Luca Pezzati is a physicist who heads a group called Art Diagnostics, which is a part of the Opificio delle Pietre Dure, an institute devoted to the research and conservation of artworks in Italy. Pezzati and his group use high-resolution infrared scanning device to produce colour images of what lies below the surface of paintings. Their scanner is able to produce the best-known quality of images without harming the painting under examination (1 page).

  2. 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

  3. Effects of varying environmental conditions on emissivity spectra of bulk lunar soils: Application to Diviner thermal infrared observations of the Moon

    Science.gov (United States)

    Donaldson Hanna, K. L.; Greenhagen, B. T.; Patterson, W. R.; Pieters, C. M.; Mustard, J. F.; Bowles, N. E.; Paige, D. A.; Glotch, T. D.; Thompson, C.

    2017-02-01

    Currently, few thermal infrared measurements exist of fine particulate (samples (e.g. minerals, mineral mixtures, rocks, meteorites, and lunar soils) measured under simulated lunar conditions. Such measurements are fundamental for interpreting thermal infrared (TIR) observations by the Diviner Lunar Radiometer Experiment (Diviner) onboard NASA's Lunar Reconnaissance Orbiter as well as future TIR observations of the Moon and other airless bodies. In this work, we present thermal infrared emissivity measurements of a suite of well-characterized Apollo lunar soils and a fine particulate (sample as we systematically vary parameters that control the near-surface environment in our vacuum chamber (atmospheric pressure, incident solar-like radiation, and sample cup temperature). The atmospheric pressure is varied between ambient (1000 mbar) and vacuum (radiation is varied between 52 and 146 mW/cm2, and the sample cup temperature is varied between 325 and 405 K. Spectral changes are characterized as each parameter is varied, which highlight the sensitivity of thermal infrared emissivity spectra to the atmospheric pressure and the incident solar-like radiation. Finally spectral measurements of Apollo 15 and 16 bulk lunar soils are compared with Diviner thermal infrared observations of the Apollo 15 and 16 sampling sites. This comparison allows us to constrain the temperature and pressure conditions that best simulate the near-surface environment of the Moon for future laboratory measurements and to better interpret lunar surface compositions as observed by Diviner.

  4. High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH2I radicals: CH2 stretch vibrations and "charge-sloshing" dynamics

    Science.gov (United States)

    Kortyna, A.; Lesko, D. M. B.; Nesbitt, D. J.

    2018-05-01

    The combination of a pulsed supersonic slit-discharge source and single-mode difference frequency direct absorption infrared spectroscopy permit first high resolution infrared study of the iodomethyl (CH2I) radical, with the CH2I radical species generated in a slit jet Ne/He discharge and cooled to 16 K in the supersonic expansion. Dual laser beam detection and collisional collimation in the slit expansion yield sub-Doppler linewidths (60 MHz), an absolute frequency calibration of 13 MHz, and absorbance sensitivities within a factor of two of the shot-noise limit. Fully rovibrationally resolved direct absorption spectra of the CH2 symmetric stretch mode (ν2) are obtained and fitted to a Watson asymmetric top Hamiltonian with electron spin-rotation coupling, providing precision rotational constants and spin-rotation tensor elements for the vibrationally excited state. Analysis of the asymmetric top rotational constants confirms a vibrationally averaged planar geometry in both the ground- and first-excited vibrational levels. Sub-Doppler resolution permits additional nuclear spin hyperfine structures to be observed, with splittings in excellent agreement with microwave measurements on the ground state. Spectroscopic data on CH2I facilitate systematic comparison with previous studies of halogen-substituted methyl radicals, with the periodic trends strongly correlated with the electronegativity of the halogen atom. Interestingly, we do not observe any asymmetric CH2 stretch transitions, despite S/N ≈ 25:1 on strongest lines in the corresponding symmetric CH2 stretch manifold. This dramatic reversal of the more typical 3:1 antisymmetric/symmetric CH2 stretch intensity ratio signals a vibrational transition moment poorly described by simple "bond-dipole" models. Instead, the data suggest that this anomalous intensity ratio arises from "charge sloshing" dynamics in the highly polar carbon-iodine bond, as supported by ab initio electron differential density plots and

  5. Correlation of infrared spectra and phase transitions in annealed proton-exchanged MgO doped LiNbO3

    International Nuclear Information System (INIS)

    Sun, Jian; Xu, Chang-qing

    2015-01-01

    Infrared spectra of OH − groups in annealed proton-exchanged (APE) 5 mol. % MgO-doped LiNbO 3 (MgO:LiNbO 3 ) crystals were studied using the Fourier transform infrared spectroscopy technique. Samples were prepared by benzoic acid proton-exchange followed with thermal annealing in oxygen. Evolutions of absorption peaks in APE MgO:LiNbO 3 crystals were recorded and analyzed. Comparing with none-doped APE LiNbO 3 crystals, a different phase transition behavior was found during thermal annealing. A periodically poled MgO:LiNbO 3 slab waveguide was prepared using identical procedures, and the second harmonic generation (SHG) signals were measured. Comparing the obtained SHG results with the infrared spectra, relationships between the phase transitions and the recovery of second-order nonlinear coefficients during thermal annealing were investigated. Finally, a method for optimizing the performance of MgO:LiNbO 3 waveguides was proposed

  6. a Study of Vibrational Mode Coupling in 2-FLUOROETHANOL and 1,2-DIFLUOROETHANE Using High-Resolution Infrared Spectroscopy.

    Science.gov (United States)

    Mork, Steven Wayne

    High resolution infrared spectroscopy was used to examine intramolecular vibrational interactions in 2 -fluoroethanol (2FE) and 1,2-difluoroethane (DFE). A high resolution infrared spectrophotometer capable of better than 10 MHz spectral resolution was designed and constructed. The excitation source consists of three lasers: an argon-ion pumped dye laser which pumps a color -center laser. The infrared beam from the color-center laser is used to excite sample molecules which are rotationally and vibrationally cooled in a supersonic molecular beam. Rovibrational excitation of the sample molecules is detected by monitoring the kinetic energy of the molecular beam with a bolometer. The high resolution infrared spectrum of 2FE was collected and analyzed over the 2977-2990 cm^ {-1}^ectral region. This region contains the asymmetric CH stretch on the fluorinated carbon. The spectrum revealed extensive perturbations in the rotational fine structure. Analysis of these perturbations has provided a quantitative measure of selective vibrational mode coupling between the C-H stretch and its many neighboring dark vibrational modes. Interestingly, excitation of the C-H stretch is known to induce a photoisomerization reaction between 2FE's Gg^' and Tt conformers. Implications of the role of mode coupling in the reaction mechanism are also addressed. Similarly, the high resolution infrared spectrum of DFE was collected and analyzed over the 2978-2996 cm ^{-1}^ectral region. This region contains the symmetric combination of asymmetric C-H stretches in DFE. Perturbations in the rotational fine structure indicate vibrational mode coupling to a single dark vibrational state. The dark state is split by approximately 19 cm^{-1} due to tunneling between two identical gauche conformers. The coupling mechanism is largely anharmonic with a minor component of B/C-plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. The coupled vibrational

  7. Retrieval of global upper tropospheric and stratospheric formaldehyde (H2CO distributions from high-resolution MIPAS-Envisat spectra

    Directory of Open Access Journals (Sweden)

    G. P. Stiller

    2008-02-01

    Full Text Available The Fourier transform spectrometer MIPAS (Michelson Interferometer for Passive Atmospheric Sounding on Envisat measures infrared emission of the Earth's atmosphere in a limb viewing mode. High spectral resolution measurements of MIPAS are sensitive to formaldehyde from the upper troposphere to the stratopause. Single profile retrievals of formaldehyde are dominated by a 60% noise error; however zonal mean values for 30 days of data during 8 September 2003 and 1 December 2003 reduces this error by a factor of 20 or more. The number of degrees of freedom for single profile retrieval ranges from 2 to 4.5 depending on latitude and number of cloud-free tangent altitudes. In the upper tropical troposphere zonal mean values of about 70 parts per trillion by volume (pptv were found, which have been attributed to biomass burning emissions. In the stratosphere, formaldehyde values are determined by photochemical reactions. In the upper tropical stratosphere, formaldehyde zonal mean maximum values can reach 130 pptv. Diurnal variations in this region can be up to 50 pptv. Comparisons with other satellite instruments show generally good agreement in the region of upper troposphere and lower stratosphere as well as in the upper stratosphere.

  8. Physical properties of the interstellar medium using high-resolution Chandra spectra: O K-edge absorption

    Energy Technology Data Exchange (ETDEWEB)

    Gatuzz, E.; Mendoza, C. [Centro de Física, Instituto Venezolano de Investigaciones Científicas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of); García, J. [Harvard-Smithsonian Center for Astrophysics, MS-6, 60 Garden Street, Cambridge, MA 02138 (United States); Kallman, T. R. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Bautista, M. A.; Gorczyca, T. W., E-mail: egatuzz@ivic.gob.ve, E-mail: claudio@ivic.gob.ve, E-mail: javier@head.cfa.harvard.edu, E-mail: manuel.bautista@wmich.edu, E-mail: thomas.gorczyca@wmich.edu, E-mail: timothy.r.kallman@nasa.gov [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2014-08-01

    Chandra high-resolution spectra toward eight low-mass Galactic binaries have been analyzed with a photoionization model that is capable of determining the physical state of the interstellar medium. Particular attention is given to the accuracy of the atomic data. Hydrogen column densities are derived with a broadband fit that takes into account pileup effects, and in general are in good agreement with previous results. The dominant features in the oxygen-edge region are O I and O II Kα absorption lines whose simultaneous fits lead to average values of the ionization parameter of log ξ = –2.90 and oxygen abundance of A{sub O} = 0.70. The latter is given relative to the standard by Grevesse and Sauval, but rescaling with the revision by Asplund et al. would lead to an average abundance value fairly close to solar. The low average oxygen column density (N{sub O} = 9.2 × 10{sup 17} cm{sup –2}) suggests a correlation with the low ionization parameters, the latter also being in evidence in the column density ratios N(O II)/N(O I) and N(O III)/N(O I) that are estimated to be less than 0.1. We do not find conclusive evidence for absorption by any other compound but atomic oxygen in our oxygen-edge region analysis.

  9. Programme in Basic-Applesoft language for microcomputer to analyse pulse spectra from a high-resolution gamma ray system

    International Nuclear Information System (INIS)

    Nascimento Filho, V.F. do; Marques, D.A.; Pessenda, L.C.R.; Barros Ferraz, E.S. de; Nadai, E.A. de; Sao Paulo Univ., Piracicaba

    1988-01-01

    A programme in BASIC-Applesoft language has been developed for low cost microcomputer to analyze spectra from a high-resolution gamma-ray system (high-purity germanium and 4096 channels analyzer). Data is received by the microcomputer directly from analyzer (4 min) or keyboard and shown on video (4 min) or printed (9,7 min). Graphics of parts of the spectrum can be either shown on video (a cursor is used to identify peaks) or printed. The peak search, centroid, energy, net photopeak area, standard deviation and relative standard deviation are included in the programme (5 min), besides filing of data in flexible disk (1,3 min). The programme was used on a 12 h real-time detection in Marinelli beaker of 1265 g sandy soil sample (Ref-Yellow Latosol, 0-3 cm layer). Thirty-one peaks from U-238 and Th-232 daughters were analyzed (rsd less than 20%), besides natural K-40 and artificial Cs-137, from fallout. (author) [pt

  10. [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

  11. A new method to discriminate secondary organic aerosols from different sources using high-resolution aerosol mass spectra

    Directory of Open Access Journals (Sweden)

    M. F. Heringa

    2012-02-01

    Full Text Available Organic aerosol (OA represents a significant and often major fraction of the non-refractory PM1 (particulate matter with an aerodynamic diameter da < 1 μm mass. Secondary organic aerosol (SOA is an important contributor to the OA and can be formed from biogenic and anthropogenic precursors. Here we present results from the characterization of SOA produced from the emissions of three different anthropogenic sources. SOA from a log wood burner, a Euro 2 diesel car and a two-stroke Euro 2 scooter were characterized with an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS and compared to SOA from α-pinene.

    The emissions were sampled from the chimney/tailpipe by a heated inlet system and filtered before injection into a smog chamber. The gas phase emissions were irradiated by xenon arc lamps to initiate photo-chemistry which led to nucleation and subsequent particle growth by SOA production.

    Duplicate experiments were performed for each SOA type, with the averaged organic mass spectra showing Pearson's r values >0.94 for the correlations between the four different SOA types after five hours of aging. High-resolution mass spectra (HR-MS showed that the dominant peaks in the MS, m/z 43 and 44, are dominated by the oxygenated ions C2H3O+ and CO2+, respectively, similarly to the relatively fresh semi-volatile oxygenated OA (SV-OOA observed in the ambient aerosol. The atomic O:C ratios were found to be in the range of 0.25–0.55 with no major increase during the first five hours of aging. On average, the diesel SOA showed the lowest O:C ratio followed by SOA from wood burning, α-pinene and the scooter emissions. Grouping the fragment ions revealed that the SOA source with the highest O:C ratio had the largest fraction of small ions.

    The HR data of the four sources could be clustered and separated using

  12. NOAA Climate Data Record (CDR) of Intersatellite Calibrated Clear-Sky High Resolution Infrared Radiation Sounder (HIRS) Channel 12 Brightness Temperature Version 3

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The High-Resolution Infrared Radiation Sounder (HIRS) of intersatellite calibrated channel 12 brightness temperature (TB) product is a gridded global monthly time...

  13. High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri

    Science.gov (United States)

    Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.

    2017-10-01

    Aims: We aim to characterise the star-disk interaction region in T Tauri stars that show photometric and spectroscopic variability. Methods: We used the GIANO instrument at the Telescopio Nazionale Galileo to obtain near-infrared high-resolution spectra (R 50 000) of XZ Tau and DR Tau, which are two actively accreting T Tauri stars classified as EXors. Equivalent widths and profiles of the observed features are used to derive information on the properties of the inner disk, the accretion columns, and the winds. Results: Both sources display composite H I line profiles, where contributions from both accreting gas and high-velocity winds can be recognised. These lines are progressively more symmetric and narrower with increasing upper energy which may be interpreted in terms of two components with different decrements or imputed to self-absorption effects. XZ Tau is observed in a relatively high state of activity with respect to literature observations. The variation of the He I 1.08 μm line blue-shifted absorption, in particular, suggests that the inner wind has undergone a dramatic change in its velocity structure, connected with a recent accretion event. DR Tau has a more stable wind as its He I 1.08 μm absorption does not show variations with time in spite of strong variability of the emission component. The IR veiling in the two sources can be interpreted as due to blackbody emission at temperatures of 1600 K and 2300 K for XZ Tau and DR Tau, respectively, with emitting areas 30 times larger than the central star. While for XZ Tau these conditions are consistent with emission from the inner rim of the dusty disk, the fairly high temperature inferred for DR Tau might suggest that its veiling originates from a thick gaseous disk located within the dust sublimation radius. Strong and broad metallic lines, mainly from C I and Fe I, are detected in XZ Tau, similar to those observed in other EXor sources during burst phases. At variance, DR Tau shows weaker and

  14. Signatures of charge inhomogeneities in the infrared spectra of topological insulators Bi2Se3, Bi2Te3 and Sb2Te3

    International Nuclear Information System (INIS)

    Dordevic, S V; Wolf, M S; Stojilovic, N; Lei Hechang; Petrovic, C

    2013-01-01

    We present the results of an infrared spectroscopy study of topological insulators Bi 2 Se 3 , Bi 2 Te 3 and Sb 2 Te 3 . Reflectance spectra of all three materials look similar, with a well defined plasma edge. However, there are some important differences. Most notably, as temperature decreases the plasma edge shifts to lower frequencies in Bi 2 Se 3 , whereas in Bi 2 Te 3 and Sb 2 Te 3 it shifts to higher frequencies. In the loss function spectra we identify asymmetric broadening of the plasmon, and assign it to the presence of charge inhomogeneities. It remains to be seen if charge inhomogeneities are characteristic of all topological insulators, and whether they are of intrinsic or extrinsic nature.

  15. 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.

  16. Optimization of experimental conditions for the installation of an infrared spectra library for the characterization of sulfato and thio-sulfato-reducing bacteria

    International Nuclear Information System (INIS)

    Boudaud, N.; Carayon, A.; Amiel, C.; Mariey, L.; Travert, J.

    2005-01-01

    The presence of particular bacteria strains in bio-films can accelerate corrosion process or induce auspicious corrosion conditions. Bacteria most often described to be aggressive against metallic materials are Sulfato and Thio-sulfato Reducing Bacteria (SRB and TRB). Preliminary studies showed the potentialities of Fourier Transform InfraRed (FTIR) Spectroscopy for the discrimination of these two groups. The realization of a reference spectra library requires the working out of common standardized culture conditions for the whole flora studied. A first spectra library including 6 SRB and 6 TRB collection strains was achieved. Hierarchical cluster analysis of the spectra of these twelve strains allows to obtain three distinct clusters (SRB, TRB and mixed cluster), and to discriminate these strains at the genus level (11 out of 12) and at the species level (12 out of 12). Ten strains isolated from the environment were tested on this spectra library. The enrichment of the database will enable us to carry on the identification of higher number of wild SRB and TRB strains. (authors)

  17. MID-INFRARED PROPERTIES OF OH MEGAMASER HOST GALAXIES. I. SPITZER IRS LOW- AND HIGH-RESOLUTION SPECTROSCOPY

    International Nuclear Information System (INIS)

    Willett, Kyle W.; Darling, Jeremy; Spoon, Henrik W. W.; Charmandaris, Vassilis; Armus, Lee

    2011-01-01

    We present mid-infrared spectra and photometry from the Infrared Spectrograph on the Spitzer Space Telescope for 51 OH megamasers (OHMs), along with 15 galaxies confirmed to have no megamaser emission above L OH = 10 2.3 L sun . The majority of galaxies display moderate-to-deep 9.7 μm amorphous silicate absorption, with OHM galaxies showing stronger average absorption and steeper 20-30 μm continuum emission than non-masing galaxies. Emission from multiple polycyclic aromatic hydrocarbons (PAHs), especially at 6.2, 7.7, and 11.3 μm, is detected in almost all systems. Fine-structure atomic emission (including [Ne II], [Ne III], [S III], and [S IV]) and multiple H 2 rotational transitions are observed in more than 90% of the sample. A subset of galaxies show emission from rarer atomic lines, such as [Ne V], [O IV], and [Fe II]. Fifty percent of the OHMs show absorption from water ice and hydrogenated amorphous carbon grains, while absorption features from CO 2 , HCN, C 2 H 2 , and crystalline silicates are also seen in several OHMs. Column densities of OH derived from 34.6 μm OH absorption are similar to those derived from 1667 MHz OH absorption in non-masing galaxies, indicating that the abundance of masing molecules is similar for both samples. This data paper presents full mid-infrared spectra for each galaxy, along with measurements of line fluxes and equivalent widths, absorption feature depths, and spectral indices.

  18. Mid-Infrared Properties of OH Megamaser Host Galaxies. I. Spitzer IRS Low- and High-Resolution Spectroscopy

    Science.gov (United States)

    Willett, Kyle W.; Darling, Jeremy; Spoon, Henrik W. W.; Charmandaris, Vassilis; Armus, Lee

    2011-03-01

    We present mid-infrared spectra and photometry from the Infrared Spectrograph on the Spitzer Space Telescope for 51 OH megamasers (OHMs), along with 15 galaxies confirmed to have no megamaser emission above L OH = 102.3 L sun. The majority of galaxies display moderate-to-deep 9.7 μm amorphous silicate absorption, with OHM galaxies showing stronger average absorption and steeper 20-30 μm continuum emission than non-masing galaxies. Emission from multiple polycyclic aromatic hydrocarbons (PAHs), especially at 6.2, 7.7, and 11.3 μm, is detected in almost all systems. Fine-structure atomic emission (including [Ne II], [Ne III], [S III], and [S IV]) and multiple H2 rotational transitions are observed in more than 90% of the sample. A subset of galaxies show emission from rarer atomic lines, such as [Ne V], [O IV], and [Fe II]. Fifty percent of the OHMs show absorption from water ice and hydrogenated amorphous carbon grains, while absorption features from CO2, HCN, C2H2, and crystalline silicates are also seen in several OHMs. Column densities of OH derived from 34.6 μm OH absorption are similar to those derived from 1667 MHz OH absorption in non-masing galaxies, indicating that the abundance of masing molecules is similar for both samples. This data paper presents full mid-infrared spectra for each galaxy, along with measurements of line fluxes and equivalent widths, absorption feature depths, and spectral indices.

  19. Infrared Spectroscopic Analyses of Sulfate, Nitrate, and Carbonate-bearing Atacama Desert Soils: Analogs for the Interpretation of Infrared Spectra from the Martian Surface

    Science.gov (United States)

    Dalton, J. B.; Dalton, J. B.; Ewing, S. A.; Amundson, R.; McKay, C. P.

    2005-01-01

    The Atacama Desert of northern Chile is the driest desert on Earth, receiving only a few mm of rain per decade. The Mars climate may, in the past, have been punctuated by short-lived episodes of aqueous activity. The paleo-Martian environment may have had aqueous conditions similar to the current conditions that exist in the Atacama, and Mars soils may have formed with soil chemistry and mineralogy similar to those found in the Atacama. Remote and in-situ analysis of the Martian surface using infrared technology has a long heritage. Future investigations of the subsurface mineralogy are likely to build upon this heritage, and will benefit from real life lessons to be learned from terrestrial analog studies. To that end, preliminary results from a near- and mid-infrared spectroscopic study of Atacama soil profiled at a range of depths are presented.

  20. Surface Temperature Mapping of the University of Northern Iowa Campus Using High Resolution Thermal Infrared Aerial Imageries

    Directory of Open Access Journals (Sweden)

    Ramanathan Sugumaran

    2008-08-01

    Full Text Available The goal of this project was to map the surface temperature of the University of Northern Iowa campus using high-resolution thermal infrared aerial imageries. A thermal camera with a spectral bandwidth of 3.0-5.0 μm was flown at the average altitude of 600 m, achieving ground resolution of 29 cm. Ground control data was used to construct the pixelto-temperature conversion model, which was later used to produce temperature maps of the entire campus and also for validation of the model. The temperature map then was used to assess the building rooftop conditions and steam line faults in the study area. Assessment of the temperature map revealed a number of building structures that may be subject to insulation improvement due to their high surface temperatures leaks. Several hot spots were also identified on the campus for steam pipelines faults. High-resolution thermal infrared imagery proved highly effective tool for precise heat anomaly detection on the campus, and it can be used by university facility services for effective future maintenance of buildings and grounds.

  1. Surface Temperature Mapping of the University of Northern Iowa Campus Using High Resolution Thermal Infrared Aerial Imageries

    Science.gov (United States)

    Savelyev, Alexander; Sugumaran, Ramanathan

    2008-01-01

    The goal of this project was to map the surface temperature of the University of Northern Iowa campus using high-resolution thermal infrared aerial imageries. A thermal camera with a spectral bandwidth of 3.0-5.0 μm was flown at the average altitude of 600 m, achieving ground resolution of 29 cm. Ground control data was used to construct the pixel- to-temperature conversion model, which was later used to produce temperature maps of the entire campus and also for validation of the model. The temperature map then was used to assess the building rooftop conditions and steam line faults in the study area. Assessment of the temperature map revealed a number of building structures that may be subject to insulation improvement due to their high surface temperatures leaks. Several hot spots were also identified on the campus for steam pipelines faults. High-resolution thermal infrared imagery proved highly effective tool for precise heat anomaly detection on the campus, and it can be used by university facility services for effective future maintenance of buildings and grounds. PMID:27873800

  2. Factor analysis of combined organic and inorganic aerosol mass spectra from high resolution aerosol mass spectrometer measurements

    Directory of Open Access Journals (Sweden)

    Y. L. Sun

    2012-09-01

    Full Text Available Positive matrix factorization (PMF was applied to the merged high resolution mass spectra of organic and inorganic aerosols from aerosol mass spectrometer (AMS measurements to investigate the sources and evolution processes of submicron aerosols in New York City in summer 2009. This new approach is able to study the distribution of organic and inorganic species in different types of aerosols, the acidity of organic aerosol (OA factors, and the fragment ion patterns related to photochemical processing. In this study, PMF analysis of the unified AMS spectral matrix resolved 8 factors. The hydrocarbon-like OA (HOA and cooking OA (COA factors contain negligible amounts of inorganic species. The two factors that are primarily ammonium sulfate (SO4-OA and ammonium nitrate (NO3-OA, respectively, are overall neutralized. Among all OA factors the organic fraction of SO4-OA shows the highest degree of oxidation (O/C = 0.69. Two semi-volatile oxygenated OA (OOA factors, i.e., a less oxidized (LO-OOA and a more oxidized (MO-OOA, were also identified. MO-OOA represents local photochemical products with a diurnal profile exhibiting a pronounced noon peak, consistent with those of formaldehyde (HCHO and Ox(= O3 + NO2. The NO+/NO2+ ion ratio in MO-OOA is much higher than that in NO3-OA and in pure ammonium nitrate, indicating the formation of organic nitrates. The nitrogen-enriched OA (NOA factor contains ~25% of acidic inorganic salts, suggesting the formation of secondary OA via acid-base reactions of amines. The size distributions of OA factors derived from the size-resolved mass spectra show distinct diurnal evolving behaviors but overall a progressing evolution from smaller to larger particle mode as the oxidation degree of OA increases. Our results demonstrate that PMF analysis of the unified aerosol mass spectral matrix which contains both

  3. Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d0 and Si-d3.

    Science.gov (United States)

    Durig, James R; Pan, Chunhua; Guirgis, Gamil A

    2003-03-15

    The infrared (3100-40 cm(-1)) and Raman (3100-20 cm(-1)) spectra of gaseous and solid n-propylsilane, CH(3)CH(2)CH(2)SiH(3) and the Si-d(3) isotopomer, CH(3)CH(2)CH(2)SiD(3), have been recorded. Additionally, the Raman spectra of the liquids have been recorded and qualitative depolarization values obtained. Both the anti and gauche conformers have been identified in the fluid phases but only the anti conformer remains in the solid. Variable temperature (-105 to -150 degrees C) studies of the infrared spectra of n-propylsilane dissolved in liquid krypton have been recorded and the enthalpy difference has been determined to be 220+/-22 cm(-1) (2.63+/-0.26 kJ mol(-1)) with the anti conformer the more stable form. A similar value of 234+/-23 cm(-1) (2.80+/-0.28 kJ mol(-1)) was obtained for deltaH for the Si-d(3) isotopomer. At ambient temperature it is estimated that there is 30+/-2% of the gauche conformer present. The potential function governing the conformation interchange has been estimated from the far infrared spectral data, the enthalpy difference, and the dihedral angle of the gauche conformer, which is compared to the one predicted from ab initio MP2/6-31G(d) calculations. The barriers to conformational interchange are: 942, 970 and 716 cm(-1) for the anti to gauche, gauche to gauche, and gauche to anti conformers, respectively. Relatively complete vibrational assignments are proposed for both the n-propylsilane-d(0) and Si-d(3) molecules based on the relative infrared and Raman spectral intensities, infrared band contours, depolarization ratios, and normal coordinate calculations. The geometrical parameters, harmonic force constants, vibrational frequencies, infrared intensities, Raman activities and depolarization ratios, and energy differences have been obtained for the anti and gauche conformers from ab initio MP2/6-31G(d) calculations. Structural parameters and energy differences have also been obtained utilizing the larger 6-311 + G(d,p) and 6-311 + G(2

  4. Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d 0 and Si-d 3

    Science.gov (United States)

    Durig, James R.; Pan, Chunhua; Guirgis, Gamil A.

    2003-03-01

    The infrared (3100-40 cm -1) and Raman (3100-20 cm -1) spectra of gaseous and solid n-propylsilane, CH 3CH 2CH 2SiH 3 and the Si-d 3 isotopomer, CH 3CH 2CH 2SiD 3, have been recorded. Additionally, the Raman spectra of the liquids have been recorded and qualitative depolarization values obtained. Both the anti and gauche conformers have been identified in the fluid phases but only the anti conformer remains in the solid. Variable temperature (-105 to -150 °C) studies of the infrared spectra of n-propylsilane dissolved in liquid krypton have been recorded and the enthalpy difference has been determined to be 220±22 cm -1 (2.63±0.26 kJ mol -1) with the anti conformer the more stable form. A similar value of 234±23 cm -1 (2.80±0.28 kJ mol -1) was obtained for Δ H for the Si-d 3 isotopomer. At ambient temperature it is estimated that there is 30±2% of the gauche conformer present. The potential function governing the conformation interchange has been estimated from the far infrared spectral data, the enthalpy difference, and the dihedral angle of the gauche conformer, which is compared to the one predicted from ab initio MP2/6-31G(d) calculations. The barriers to conformational interchange are: 942, 970 and 716 cm -1 for the anti to gauche, gauche to gauche, and gauche to anti conformers, respectively. Relatively complete vibrational assignments are proposed for both the n-propylsilane-d 0 and Si-d 3 molecules based on the relative infrared and Raman spectral intensities, infrared band contours, depolarization ratios, and normal coordinate calculations. The geometrical parameters, harmonic force constants, vibrational frequencies, infrared intensities, Raman activities and depolarization ratios, and energy differences have been obtained for the anti and gauche conformers from ab initio MP2/6-31G(d) calculations. Structural parameters and energy differences have also been obtained utilizing the larger 6-311+G(d,p) and 6-311+G(2d,2p) basis sets. From the isolated

  5. Near Infrared High Resolution Spectroscopy and Spectro-astrometry of Gas in Disks around Herbig Ae/Be Stars

    OpenAIRE

    Brittain, Sean D.; Najita, Joan R.; Carr, John S.

    2015-01-01

    In this review, we describe how high resolution near infrared spectroscopy and spectro-astrometry have been used to study the disks around Herbig~Ae/Be stars. We show how these tools can be used to identify signposts of planet formation and elucidate the mechanism by which Herbig Ae/Be stars accrete. We also highlight some of the artifacts that can complicate the interpretation of spectro-astrometric measurements and discuss best practices for mitigating these effects. We conclude with a brie...

  6. 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

  7. Applications of Group Theory: Infrared and Raman Spectra of the Isomers of 1,2-Dichloroethylene: A Physical Experiment

    Science.gov (United States)

    Craig, Norman C.; Lacuesta, Nanette N.

    2004-01-01

    A study of the vibrational spectroscopy of the cis and trans isomers of 1,2-dichloroethylene provides an excellent opportunity to learn the applications group theory in laboratories. The necessity of using infrared (IR) spectroscopy and Raman spectroscopy in making full vibrational assignments is illustrated.

  8. 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 CCl 4 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.

  9. Infrared and Microwave Spectra and Force Field of DBO: The Coriolis Interaction between the nu1 and nu2 + nu3 States.

    Science.gov (United States)

    Kawashima; Colarusso; Zhang; Bernath; Hirota

    1998-11-01

    The nu1 and nu3 bands of D11BO and the nu1 band of D10BO were observed by using an infrared diode laser spectrometer. The DBO molecule was generated by an ac discharge in a mixture of BCl3, D2, O2, and He. As inferred previously, a strong Coriolis interaction was in fact found to take place between the nu1 and nu2 + nu3 states, and an analysis of the observed nu1 spectra, which explicitly took into account this Coriolis interaction, predicted the pure rotational transition frequencies of DBO in the nu1 state. Pure rotational lines were then detected by microwave spectroscopy, confirming the validity of the infrared assignment. In the microwave experiment DBO molecules were generated by a discharge in a mixture of B2D6 and O2. The three fundamental bands and a hot band of D11BO, as well as the nu1 and nu3 bands of D10BO, were subsequently recorded in emission with a Fourier transform infrared spectrometer. DBO molecules were generated by the reaction of D2 with HBO at temperatures above 800 degreesC in a ceramic tube furnace. All of the observed spectra were simultaneously subjected to a least-squares analysis to obtain molecular parameters in the ground, nu1, nu2, nu3, and nu2 + nu3 states. The results thus obtained improved the force field and molecular structure of the HBO/DBO molecules reported in a previous study (Y. Kawashima, Y. Endo, and E. Hirota, 1989, J. Mol. Spectrosc. 133, 116-127). Copyright 1998 Academic Press.

  10. Infrared and Microwave Spectra and Force Field of DBO: The Coriolis Interaction between the ν 1and ν 2+ ν 3States

    Science.gov (United States)

    Kawashima, Yoshiyuki; Colarusso, Pina; Zhang, K. Q.; Bernath, Peter; Hirota, Eizi

    1998-11-01

    The ν1and ν3bands of D11BO and the ν1band of D10BO were observed by using an infrared diode laser spectrometer. The DBO molecule was generated by an ac discharge in a mixture of BCl3, D2, O2, and He. As inferred previously, a strong Coriolis interaction was in fact found to take place between the ν1and ν2+ ν3states, and an analysis of the observed ν1spectra, which explicitly took into account this Coriolis interaction, predicted the pure rotational transition frequencies of DBO in the ν1state. Pure rotational lines were then detected by microwave spectroscopy, confirming the validity of the infrared assignment. In the microwave experiment DBO molecules were generated by a discharge in a mixture of B2D6and O2. The three fundamental bands and a hot band of D11BO, as well as the ν1and ν3bands of D10BO, were subsequently recorded in emission with a Fourier transform infrared spectrometer. DBO molecules were generated by the reaction of D2with HBO at temperatures above 800°C in a ceramic tube furnace. All of the observed spectra were simultaneously subjected to a least-squares analysis to obtain molecular parameters in the ground, ν1, ν2, ν3, and ν2+ ν3states. The results thus obtained improved the force field and molecular structure of the HBO/DBO molecules reported in a previous study (Y. Kawashima, Y. Endo, and E. Hirota, 1989,J. Mol. Spectrosc.133, 116-127).

  11. Combining Partial Least Squares and the Gradient-Boosting Method for Soil Property Retrieval Using Visible Near-Infrared Shortwave Infrared Spectra

    Directory of Open Access Journals (Sweden)

    Lanfa Liu

    2017-12-01

    Full Text Available Soil spectroscopy has experienced a tremendous increase in soil property characterisation, and can be used not only in the laboratory but also from the space (imaging spectroscopy. Partial least squares (PLS regression is one of the most common approaches for the calibration of soil properties using soil spectra. Besides functioning as a calibration method, PLS can also be used as a dimension reduction tool, which has scarcely been studied in soil spectroscopy. PLS components retained from high-dimensional spectral data can further be explored with the gradient-boosted decision tree (GBDT method. Three soil sample categories were extracted from the Land Use/Land Cover Area Frame Survey (LUCAS soil library according to the type of land cover (woodland, grassland, and cropland. First, PLS regression and GBDT were separately applied to build the spectroscopic models for soil organic carbon (OC, total nitrogen content (N, and clay for each soil category. Then, PLS-derived components were used as input variables for the GBDT model. The results demonstrate that the combined PLS-GBDT approach has better performance than PLS or GBDT alone. The relative important variables for soil property estimation revealed by the proposed method demonstrated that the PLS method is a useful dimension reduction tool for soil spectra to retain target-related information.

  12. Accurate Molecular Orientation Analysis Using Infrared p-Polarized Multiple-Angle Incidence Resolution Spectrometry (pMAIRS) Considering the Refractive Index of the Thin Film Sample.

    Science.gov (United States)

    Shioya, Nobutaka; Shimoaka, Takafumi; Murdey, Richard; Hasegawa, Takeshi

    2017-06-01

    Infrared (IR) p-polarized multiple-angle incidence resolution spectrometry (pMAIRS) is a powerful tool for analyzing the molecular orientation in an organic thin film. In particular, pMAIRS works powerfully for a thin film with a highly rough surface irrespective of degree of the crystallinity. Recently, the optimal experimental condition has comprehensively been revealed, with which the accuracy of the analytical results has largely been improved. Regardless, some unresolved matters still remain. A structurally isotropic sample, for example, yields different peak intensities in the in-plane and out-of-plane spectra. In the present study, this effect is shown to be due to the refractive index of the sample film and a correction factor has been developed using rigorous theoretical methods. As a result, with the use of the correction factor, organic materials having atypical refractive indices such as perfluoroalkyl compounds ( n = 1.35) and fullerene ( n = 1.83) can be analyzed with high accuracy comparable to a compound having a normal refractive index of approximately 1.55. With this improved technique, we are also ready for discriminating an isotropic structure from an oriented sample having the magic angle of 54.7°.

  13. Impact effects of gamma irradiation on the optical and FT infrared absorption spectra of some Nd3+-doped soda lime phosphate glasses

    Science.gov (United States)

    Marzouk, M. A.; Elkashef, I. M.; Elbatal, H. A.

    2018-04-01

    The main aim of the present work is to study by two collective optical and FTIR spectral measurements some prepared Nd2O3-doped soda lime phosphate glasses before and after gamma irradiation with dose (9 Mrad). The spectral data reveal two strong UV absorption peaks which are correlated with unavoidable trace iron impurities beside extended additional characteristic bands due to Nd3+ ions. Gamma irradiation on the undoped glass produces slight decrease of the intensity of the UV absorption and the generation of an induced visible band and these effects are controlled with two photochemical reduction of some Fe3+ ions to Fe2+ ions together with the formation of nonbridging oxygen hole center (NBOHC) or phosphorous oxygen hole center (POHC). The impact effect of gamma irradiation on the spectra of Nd2O3-doped glasses is limited due to suggested shielding behavior of neodymium ions. FT-infrared spectra show vibrational modes due to main Q2-Q3 phosphate groups and the response of gamma irradiation of the IR spectra is low and the limited variations are related to suggested changes in some bond angles and bond lengths which cause the observed decrease to the intensities of some IR bands.

  14. High-resolution optical coherence tomography, autofluorescence, and infrared reflectance imaging in Sjögren reticular dystrophy.

    Science.gov (United States)

    Schauwvlieghe, Pieter-Paul; Torre, Kara Della; Coppieters, Frauke; Van Hoey, Anneleen; De Baere, Elfride; De Zaeytijd, Julie; Leroy, Bart P; Brodie, Scott E

    2013-01-01

    To describe the phenotype of three cases of Sjögren reticular dystrophy in detail, including high-resolution optical coherence tomography, autofluorescence imaging, and near-infrared reflectance imaging. Two unrelated teenagers were independently referred for ophthalmologic evaluation. Both underwent a full ophthalmologic workup, including electrophysiologic and extensive imaging with spectral-domain optical coherence tomography, autofluorescence imaging, and near-infrared reflectance imaging. In addition, mutation screening of ABCA4, PRPH2, and the mitochondrial tRNA gene was performed in Patient 1. Subsequently, the teenage sister of Patient 2 was examined. Strikingly similar phenotypes were present in these three patients. Fundoscopy showed bilateral foveal pigment alterations, and a lobular network of deep retinal, pigmented deposits throughout the posterior pole, tapering toward the midperiphery, with relative sparing of the immediate perifoveal macula and peripapillary area. This network is mildly to moderately hyperautofluorescent on autofluorescence and bright on near-infrared reflectance imaging. Optical coherence tomography showed abnormalities of the retinal pigment epithelium-Bruch membrane complex, photoreceptor outer segments, and photoreceptor inner/outer segment interface. The results of retinal function test were entirely normal. No molecular cause was detected in Patient 1. Imaging suggested that the lobular network of deep retinal deposits in Sjögren reticular dystrophy is the result of accumulation of both pigment and lipofuscin between photoreceptors and retinal pigment epithelium, as well as within the retinal pigment epithelium.

  15. Chemometric analysis of attenuated total reflectance infrared spectra of Proteus mirabilis strains with defined structures of LPS.

    Science.gov (United States)

    Zarnowiec, Paulina; Mizera, Andrzej; Chrapek, Magdalena; Urbaniak, Mariusz; Kaca, Wieslaw

    2016-07-01

    Proteus spp. strains are some of the most important pathogens associated with complicated urinary tract infections and bacteremia affecting patients with immunodeficiency and long-term urinary catheterization. For epidemiological purposes, various molecular typing methods have been developed for this pathogen. However, these methods are labor intensive and time consuming. We evaluated a new method of differentiation between strains. A collection of Proteus spp. strains was analyzed by attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy in the mid-infrared region. ATR FT-IR spectroscopy used in conjunction with a diamond ATR accessory directly produced the biochemical profile of the surface chemistry of bacteria. We conclude that a combination of ATR FT-IR spectroscopy and mathematical modeling provides a fast and reliable alternative for discrimination between Proteus isolates, contributing to epidemiological research. © The Author(s) 2016.

  16. Processing of phase pure and dense bulk EuTiO.sub.3./sub. ceramics and their infrared reflectivity spectra

    Czech Academy of Sciences Publication Activity Database

    Kachlik, M.; Máca, K.; Goian, Veronica; Kamba, Stanislav

    2012-01-01

    Roč. 74, MAY (2012), s. 16-18 ISSN 0167-577X R&D Projects: GA ČR GD202/09/H041; GA ČR(CZ) GA202/09/0682 Grant - others:GAUK(CZ) SVV-2011-263303 Institutional research plan: CEZ:AV0Z10100520 Keywords : functional ceramics, * europium titanate * sintering * infrared reflectivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.224, year: 2012

  17. Infrared Spectra and Binding Energies of Chemical Warfare Nerve Agent Simulants on the Surface of Amorphous Silica

    Science.gov (United States)

    2013-06-24

    surface that was nearly free from adsorbed water, had only trace hydrocarbon contamination, and contained a significant number of isolated SiO−H groups...are indicative of C−H stretches from a trace amount of hydrocarbon contamination within the silica sample. The three broad peaks at 1980, 1872, and...452. (13) Gay, I. D.; McFarlan, A. J.; Morrow, B. A. Trimethyl Phosphite Adsorbed on Silica - An NMR and Infrared Study. J. Phys. Chem. 1991, 95 (3

  18. Analysis of energy transfer process based emission spectra of erbium doped germanate glasses for mid-infrared laser materials

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Muzhi; Wei, Tao; Zhou, Beier; Tian, Ying; Zhou, Jiajia; Xu, Shiqing, E-mail: shiqingxu@cjlu.edu.cn; Zhang, Junjie, E-mail: jjzhang@cjlu.edu.cn

    2015-03-25

    Highlights: • Er{sup 3+} doped germanate glass with good thermal stability were prepared. • Ionic boding nature was proved by bonding parameter calculation. • Mid-infrared fluorescent behaviors and energy transfer were investigated. • Rate equation and Dexter’s theory were utilized to elucidate 2.7 μm emission. - Abstract: Er{sup 3+} activated germanate glass with good thermal stability was prepared. Bonding parameters have been calculated and the nature of ionic bonding of the germanate glass has been determined. Mid-infrared fluorescence was observed and corresponding radiative properties were investigated. For Er{sup 3+}:{sup 4}I{sub 11/2}→{sup 4}I{sub 13/2} transition, high spontaneous radiative transition probability (30.09 s{sup −1}), large emission cross section ((14.84 ± 0.10) × 10{sup −21} cm{sup 2}) and superior gain performance were obtained from the prepared glass. Besides, energy transfer processes concerning the 2.7 μm emission were also discussed in detail. According to simplified rate equation and Dexter’s theory, energy transfer microscopic parameters were computed to elucidate observed 2.7 μm emissions. Results demonstrate that the prepared germanate glass possessing excellent spectroscopic properties might be an attractive candidate for mid-infrared laser or amplifier.

  19. Analysis of energy transfer process based emission spectra of erbium doped germanate glasses for mid-infrared laser materials

    International Nuclear Information System (INIS)

    Cai, Muzhi; Wei, Tao; Zhou, Beier; Tian, Ying; Zhou, Jiajia; Xu, Shiqing; Zhang, Junjie

    2015-01-01

    Highlights: • Er 3+ doped germanate glass with good thermal stability were prepared. • Ionic boding nature was proved by bonding parameter calculation. • Mid-infrared fluorescent behaviors and energy transfer were investigated. • Rate equation and Dexter’s theory were utilized to elucidate 2.7 μm emission. - Abstract: Er 3+ activated germanate glass with good thermal stability was prepared. Bonding parameters have been calculated and the nature of ionic bonding of the germanate glass has been determined. Mid-infrared fluorescence was observed and corresponding radiative properties were investigated. For Er 3+ : 4 I 11/2 → 4 I 13/2 transition, high spontaneous radiative transition probability (30.09 s −1 ), large emission cross section ((14.84 ± 0.10) × 10 −21 cm 2 ) and superior gain performance were obtained from the prepared glass. Besides, energy transfer processes concerning the 2.7 μm emission were also discussed in detail. According to simplified rate equation and Dexter’s theory, energy transfer microscopic parameters were computed to elucidate observed 2.7 μm emissions. Results demonstrate that the prepared germanate glass possessing excellent spectroscopic properties might be an attractive candidate for mid-infrared laser or amplifier

  20. Facile and high spatial resolution ratio-metric luminescence thermal mapping in microfluidics by near infrared excited upconversion nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yu; Li, Shunbo; Wen, Weijia, E-mail: phwen@ust.hk [Department of Physics, KAUST-HKUST Joint Micro/Nanofluidic Laboratory, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Cao, Wenbin [Nano Science and Technology Program, Department of Physics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong)

    2016-02-01

    A local area temperature monitor is important for precise control of chemical and biological processes in microfluidics. In this work, we developed a facile method to realize micron spatial resolution of temperature mapping in a microfluidic channel quickly and cost effectively. Based on the temperature dependent fluorescence emission of NaYF{sub 4}:Yb{sup 3+}, Er{sup 3+} upconversion nanoparticles (UCNPs) under near-infrared irradiation, ratio-metric imaging of UCNPs doped polydimethylsiloxane can map detailed temperature distribution in the channel. Unlike some reported strategies that utilize temperature sensitive organic dye (such as Rhodamine) to achieve thermal sensing, our method is highly chemically inert and physically stable without any performance degradation in long term operation. Moreover, this method can be easily scaled up or down, since the spatial and temperature resolution is determined by an optical imaging system. Our method supplied a simple and efficient solution for temperature mapping on a heterogeneous surface where usage of an infrared thermal camera was limited.

  1. First retrievals of HCFC-142b from ground-based high-resolution FTIR solar observations: application to high-altitude Jungfraujoch spectra

    Science.gov (United States)

    Mahieu, Emmanuel; O'Doherty, Simon; Reimann, Stefan; Vollmer, Martin; Bader, Whitney; Bovy, Benoît; Lejeune, Bernard; Demoulin, Philippe; Roland, Ginette; Servais, Christian; Zander, Rodolphe

    2013-04-01

    Hydrofluorocarbons (HCFCs) are the first substitutes to the long-lived ozone depleting halocarbons, in particular the chlorofluorocarbons (CFCs). Given the complete ban of the CFCs by the Montreal Protocol, its Amendments and Adjustments, HCFCs are on the rise, with current rates of increase substantially larger than at the beginning of the 21st century. HCFC-142b (CH3CClF2) is presently the second most abundant HCFCs, after HCFC-22 (CHClF2). It is used in a wide range of applications, including as a blowing foam agent, in refrigeration and air-conditioning. Its concentration will soon reach 25 ppt in the northern hemisphere, with mixing ratios increasing at about 1.1 ppt/yr [Montzka et al., 2011]. The HCFC-142b lifetime is estimated at 18 years. With a global warming potential of 2310 on a 100-yr horizon, this species is also a potent greenhouse gas [Forster et al., 2007]. First space-based retrievals of HCFC-142b have been reported by Dufour et al. [2005]. 17 occultations recorded in 2004 by the Canadian ACE-FTS instrument (Atmospheric Chemistry Experiment - Fourier Transform Spectrometer, onboard SCISAT-1) were analyzed, using two microwindows (1132.5-1135.5 and 1191.5-1195.5 cm-1). In 2009, Rinsland et al. determined the HCFC-142b trend near the tropopause, from the analysis of ACE-FTS observations recorded over the 2004-2008 time period. The spectral region used in this study extended from 903 to 905.5 cm-1. In this contribution, we will present the first HCFC-142b measurements from ground-based high-resolution Fourier Transform Infrared (FTIR) solar spectra. We use observations recorded at the high altitude station of the Jungfraujoch (46.5°N, 8°E, 3580 m asl), with a Bruker 120HR instrument, in the framework of the Network for the Detection of Atmospheric Composition Change (NDACC, visit http://www.ndacc.org). The retrieval of HCFC-142b is very challenging, with simulations indicating only weak absorptions, lower than 1% for low sun spectra and current

  2. High Resolution Near Infrared Spectrometer to Study the Zodiacal Light Spectrum

    Science.gov (United States)

    Kutyrev, Alexander; Arendt, R.; Dwek, E.; Moseley, S. H.; Silverberg, R.; Rapchun, D.

    2007-12-01

    We are developing a near infrared spectrometer for measuring solar absorption lines in the zodiacal light in the near infrared region. R. Reynolds at el. (2004, ApJ 612, 1206) demonstrated that observing single Fraunhofer line can be a powerful tool for extracting zodiacal light parameters based on their measurements of the profile of the Mg I line at 5184 A. We are extending this technique to the near infrared with the primary goal of measuring the absolute intensity of the zodiacal light. This measurement will provide the crucial information needed to accurately subtract zodiacal emission from the DIRBE measurements to get a much higher quality measurement of the extragalactic IR background. The instrument design is based on a dual Fabry-Perot interferometer with a narrow band filter. Its double etalon design allows to achieve high spectral contrast to reject the bright out of band telluric OH emission. High spectral contrast is absolutely necessary to achieve detection limits needed to accurately measure the intensity of the absorption line. We present the design, estimated performance of the instrument with the expected results of the observing program. The project is supported by NASA ROSES-APRA grant.

  3. Terrestrial analogs for interpretation of infrared spectra from the Martian surface and subsurface: Sulfate, nitrate, carbonate, and phyllosilicate-bearing Atacama Desert soils

    Science.gov (United States)

    Sutter, B.; Dalton, J. B.; Ewing, S. A.; Amundson, R.; McKay, C. P.

    2007-10-01

    Hyperarid (Mars soils have similar sulfate concentrations; possess phyllosilicates (e.g., smectite) and minor carbonate. Nitrate has not been detected on Mars, but its presence has been proposed. The similar compositions of Atacama and Mars soils have prompted the visible-infrared (0.35-25 μm) investigation of Atacama soils as Mars analogs. Results from this work determined the best infrared features for detecting sulfate, nitrate, carbonate, and phyllosilicate on Mars. The fundamental region (>6.5 μm) was not suited for salt and phyllosilicate detection because of overlapping spectra from primary silicates (e.g., feldspar), water and carbon dioxide. The visible near-infrared (0.35-2.5 μm) region was suited for detecting carbonate, nitrate, gypsum water of hydration, and phyllosilicate hydroxyls without interference from primary silicates. However, gypsum water of hydration features can obscure phyllosilicate hydroxyl, carbonate and nitrate, features if gypsum levels are high. Overtone/combination absorption features in the midinfrared were determined to be the best indicators of sulfate (4.48-4.70 μm), nitrate (4.12 μm), and carbonate (3.98 μm) because interferences from overlapping primary silicate and water features are not present in this region. Interferences from CO2 and thermal emission effects in the overtone/combination region are possible but may be minimized by corrective techniques. Infrared analysis of Atacama Desert soils can provide insight into the spectral search of sulfate, nitrate, carbonate, and phyllosilicate containing soils on Mars.

  4. Burn-Up Determination by High Resolution Gamma Spectrometry: Spectra from Slightly-Irradiated Uranium and Plutonium between 400-830 keV

    Energy Technology Data Exchange (ETDEWEB)

    Forsyth, R S; Ronqvist, N

    1966-08-15

    Previously published studies of the short-cooled fission product spectra of irradiated uranium have been severely restricted by the poor energy resolution of the sodium iodide detectors used. In this report are presented fission product spectra of irradiated uranium and plutonium obtained by means of a lithium-drifted germanium detector. The resolved gamma peaks have been assigned to various fission products by correlation of measured energy and half-life values with published data. By simultaneous study of the spectra of two irradiated mixtures of plutonium and uranium, the possibility of using the activities of Ru-103 and Ru-106 as a measure of the relative fission rate in U-235 and Pu-239 has been briefly examined.

  5. Burn-Up Determination by High Resolution Gamma Spectrometry: Spectra from Slightly-Irradiated Uranium and Plutonium between 400-830 keV

    International Nuclear Information System (INIS)

    Forsyth, R.S.; Ronqvist, N.

    1966-08-01

    Previously published studies of the short-cooled fission product spectra of irradiated uranium have been severely restricted by the poor energy resolution of the sodium iodide detectors used. In this report are presented fission product spectra of irradiated uranium and plutonium obtained by means of a lithium-drifted germanium detector. The resolved gamma peaks have been assigned to various fission products by correlation of measured energy and half-life values with published data. By simultaneous study of the spectra of two irradiated mixtures of plutonium and uranium, the possibility of using the activities of Ru-103 and Ru-106 as a measure of the relative fission rate in U-235 and Pu-239 has been briefly examined

  6. THE SEGUE STELLAR PARAMETER PIPELINE. V. ESTIMATION OF ALPHA-ELEMENT ABUNDANCE RATIOS FROM LOW-RESOLUTION SDSS/SEGUE STELLAR SPECTRA

    International Nuclear Information System (INIS)

    Lee, Young Sun; Beers, Timothy C.; Prieto, Carlos Allende; Lai, David K.; Rockosi, Constance M.; Morrison, Heather L.; Johnson, Jennifer A.; An, Deokkeun; Sivarani, Thirupathi; Yanny, Brian

    2011-01-01

    We present a method for the determination of [α/Fe] ratios from low-resolution (R = 2000) SDSS/SEGUE stellar spectra. By means of a star-by-star comparison with degraded spectra from the ELODIE spectral library and with a set of moderately high-resolution (R = 15, 000) and medium-resolution (R = 6000) spectra of SDSS/SEGUE stars, we demonstrate that we are able to measure [α/Fe] from SDSS/SEGUE spectra (with S/N>20/1) to a precision of better than 0.1 dex, for stars with atmospheric parameters in the range T eff = [4500, 7000] K, log g = [1.5, 5.0], and [Fe/H] = [-1.4, +0.3], over the range [α/Fe] = [-0.1, +0.6]. For stars with [Fe/H] 25/1). Over the full temperature range considered, the lowest metallicity star for which a confident estimate of [α/Fe] can be obtained from our approach is [Fe/H] ∼-2.5; preliminary tests indicate that a metallicity limit as low as [Fe/H] ∼-3.0 may apply to cooler stars. As a further validation of this approach, weighted averages of [α/Fe] obtained for SEGUE spectra of likely member stars of Galactic globular clusters (M15, M13, and M71) and open clusters (NGC 2420, M67, and NGC 6791) exhibit good agreement with the values of [α/Fe] from previous studies. The results of the comparison with NGC 6791 imply that the metallicity range for the method may extend to ∼+0.5.

  7. High resolution spectroscopy over 8500-8750 Å for GAIA library of synthetic spectra for 7750 <= Teff

    Science.gov (United States)

    Castelli, F.; Munari, U.

    2001-02-01

    In this paper we complete the library of synthetic spectra for the range 7650-8750 Å, which includes the 8500-8750 Å interval currently base-lined for the spectroscopic observations by GAIA, candidate ESA Cornerstone 5 mission. As for Paper II, the spectra are based on Kurucz's codes and line data. The explored metallicity, gravity and temperature ranges are -2.5HomePage http://ulisse.pd.astro.it/Astro/Atlases/ The spectra are available in electronic form at the CDS. Figures 5-224 are only available in electronic form at http://www.edpsciences.org

  8. High resolution γ spectra of 40-44 MeV γ photon activation products: Part 3 - a summary of γ rays, radionuclides and nuclear interferences observed

    International Nuclear Information System (INIS)

    Williams, D.R.; Hislop, J.S.

    1980-09-01

    A table of γ rays observed in the high resolution γ ray spectra of 40 to 44 MeV γ photon activation products is presented. This table is arranged in order of increasing γ ray energy and the parent isotopes, their half-lives and their inactive precursors are identified. Nuclear interferences caused by production of an active isotope from different parent elements have been identified and evaluated quantitatively. These are also tabulated. (author)

  9. Radiation budget studies using collocated observations from advanced Very High Resolution Radiometer, High-Resolution Infrared Sounder/2, and Earth Radiation Budget Experiment instruments

    Science.gov (United States)

    Ackerman, Steven A.; Frey, Richard A.; Smith, William L.

    1992-01-01

    Collocated observations from the Advanced Very High Resolution Radiometer (AVHRR), High-Resolution Infrared Sounder/2 (HIRS/2), and Earth Radiation Budget Experiment (ERBE) instruments onboard the NOAA 9 satellite are combined to describe the broadband and spectral radiative properties of the earth-atmosphere system. Broadband radiative properties are determined from the ERBE observations, while spectral properties are determined from the HIRS/2 and AVHRR observations. The presence of clouds, their areal coverage, and cloud top pressure are determined from a combination of the HIRS/2 and the AVHRR observations. The CO2 slicing method is applied to the HIRS/2 to determine the presence of upper level clouds and their effective emissivity. The AVHRR data collocated within the HIRS/2 field of view are utilized to determine the uniformity of the scene and retrieve sea surface temperature. Changes in the top of the atmosphere longwave and shortwave radiative energy budgets, and the spectral distribution of longwave radiation are presented as a function of cloud amount and cloud top pressure. The radiative characteristics of clear sky conditions over oceans are presented as a function of sea surface temperature and atmospheric water vapor structure.

  10. HIGH-RESOLUTION FOURIER TRANSFORM SPECTROSCOPY OF Nb i IN THE NEAR-INFRARED

    Energy Technology Data Exchange (ETDEWEB)

    Er, A.; Güzelçimen, F.; Başar, Gö.; Öztürk, I. K. [Faculty of Science, Physics Department, Istanbul University, TR-34134 Vezneciler, Istanbul (Turkey); Tamanis, M.; Ferber, R. [Laser Centre, The University of Latvia, Rainis Boulevard 19, LV-1586 Riga (Latvia); Kröger, S., E-mail: gbasar@istanbul.edu.tr, E-mail: sophie.kroeger@htw-berlin.de [Hochschule für Technik und Wirtschaft Berlin, Wilhelminenhofstrasse 75A, D-12459 Berlin (Germany)

    2015-11-15

    In this study, a Fourier Transform spectrum of Niobium (Nb) is investigated in the near-infrared spectral range from 6000 to 12,000 cm{sup −1} (830–1660 nm). The Nb spectrum is produced using a hollow cathode discharge lamp in an argon atmosphere. Both Nb and Ar spectral lines are visible in the spectrum. A total of 110 spectral lines are assigned to the element Nb. Of these lines, 90 could be classified as transitions between known levels of atomic Nb. From these classified Nb i transitions, 27 have not been listed in literature previously. Additionally, 8 lines are classified for the first time.

  11. 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.

  12. Matrix photoionization and radiolysis of the fluorobromomethanes. Infrared spectra and photochemistry of CFBr2+, CF2Br+, CF3+, and the parent cations

    International Nuclear Information System (INIS)

    Prochaska, F.T.; Andrews, L.

    1978-01-01

    The molecules CFBr 3 , CF 2 Br 2 , CF 3 Br, and C-13 enriched CF 3 Br have been subjected to matrix radiolysis and argon resonance photoionization during condensation with excess argon at 15 K. Infrared spectra showed stable and free radical products and new absorptions due to charged species. The molecular ion bands exhibited different behavior on filtered high-pressure mercury arc photolysis. Absorptions reduced by 220 to 1000-nm light are assigned to CFBr 2 + , CF 2 Br + , and CF 3 + ; other bands destroyed by photolysis are assigned to the parent cations. Li and Na atom reactions with the fluorobromomethane molecules confirmed the identification of the CFBr 2 and CF 2 Br free radicals. Other product bands destroyed by mercury arc light, some of which were generated upon photolysis of the sodium-fluorobromomethane samples, are assigned to molecular anions. 5 figures, 6 tables

  13. Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

    International Nuclear Information System (INIS)

    Zhou, M.; Andrews, L.

    1999-01-01

    Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

  14. Aleurone Cell Walls of Wheat Grain: High Spatial Resolution Investigation Using Synchrotron Infrared Microspectroscopy

    International Nuclear Information System (INIS)

    Jamme, F.; Robert, R.; Bouchet, B.; Saulnier, L.; Dumas, P.; Guillon, F.

    2008-01-01

    Infrared microspectroscopy and immunolabeling techniques were employed in order to obtain deeper insight into the biochemical nature of aleurone cell walls of wheat grain. The use of a synchrotron source, thanks to its intrinsic brightness, has provided unprecedented information at the level of a few micrometers and has allowed the discrimination of various polysaccharides in cell walls. The high spectral quality obtained in the small analyzed domain has been beneficial in estimating the relative proportions of Β-glucan and arabinoxylan, through the use of principal component analysis (PCA). The highest amount of Β-glucan is found in periclinal cell walls close to the starchy endosperm. The junction regions between aleurone cells are enriched in arabinoxylan. At the early stage of wheat grain development (271 degrees D), the chemical composition along the cell walls is more heterogeneous than at the mature stage. Both synchrotron infrared microspectroscopy and immunolabeling experiments made it possible to reveal the spatial heterogeneity of the various chemical compositions of aleurone cell walls.

  15. Energetics of the rearrangement of neutral and ionized perfluorocyclopropane to perfluoropropylene. Use of infrared multiphoton dissociation spectra to identify structural isomers of molecular ions

    International Nuclear Information System (INIS)

    Bomse, D.S.; Berman, D.W.; Beauchamp, J.L.

    1981-01-01

    Infrared photodissociation spectroscopy is used to compare the structure of gas-phase C 3 F 6 + ions obtained by electron-impact ionization of two isomeric precursors: perfluoropropylene and perfluorocyclopropane. Photodissociation spectra are obtained by observing the extent of multiphoton dissociation as the CO 2 laser is tuned across the 925 to 1080 cm -1 wavelength range. Ions are formed, stored, and detected with the use of techniques of ion cyclotron resonance spectroscopy. Infrared multiphoton excitation is effected by using low-power, continuous-wave laser radiation. The fingerprint spectrum of the molecular ion of perfluorocyclopropane is identical with that obtained from perfluoropropylene, indicating rearrangement of the former to the latter. Photodissociation kinetics indicate that the entire perfluorocyclopropane molecular ion population isomerizes to the more stable perfluoropropylene structure. Thermochemistry of C 3 F 6 and C 3 F 6 + isomers is discussed. Comparisons are made with the analogous C 3 H 6 system. Photoionization mass spectroscopy results yield ΔH/sub f/(c-C 3 F 6 ) = -233.8 kcal/mol. 4 figures

  16. MEASURING DETAILED CHEMICAL ABUNDANCES FROM CO-ADDED MEDIUM-RESOLUTION SPECTRA. I. TESTS USING MILKY WAY DWARF SPHEROIDAL GALAXIES AND GLOBULAR CLUSTERS

    International Nuclear Information System (INIS)

    Yang Lei; Peng, Eric W.; Kirby, Evan N.; Guhathakurta, Puragra; Cheng, Lucy

    2013-01-01

    The ability to measure metallicities and α-element abundances in individual red giant branch (RGB) stars using medium-resolution spectra (R ≈ 6000) is a valuable tool for deciphering the nature of Milky Way dwarf satellites and the history of the Galactic halo. Extending such studies to more distant systems like Andromeda is beyond the ability of the current generation of telescopes, but by co-adding the spectra of similar stars, we can attain the necessary signal-to-noise ratio (S/N) to make detailed abundance measurements. In this paper, we present a method to determine metallicities and α-element abundances using the co-addition of medium-resolution spectra. We test the method of spectral co-addition using high-S/N spectra of more than 1300 RGB stars from Milky Way globular clusters and dwarf spheroidal galaxies obtained with the Keck II telescope/DEIMOS spectrograph. We group similar stars using photometric criteria and compare the weighted ensemble average abundances ([Fe/H], [Mg/Fe], [Si/Fe], [Ca/Fe], and [Ti/Fe]) of individual stars in each group with the measurements made on the corresponding co-added spectrum. We find a high level of agreement between the two methods, which permits us to apply this co-added spectra technique to more distant RGB stars, like stars in the M31 satellite galaxies. This paper outlines our spectral co-addition and abundance measurement methodology and describes the potential biases in making these measurements.

  17. Measuring Detailed Chemical Abundances from Co-added Medium-resolution Spectra. I. Tests Using Milky Way Dwarf Spheroidal Galaxies and Globular Clusters

    Science.gov (United States)

    Yang, Lei; Kirby, Evan N.; Guhathakurta, Puragra; Peng, Eric W.; Cheng, Lucy

    2013-05-01

    The ability to measure metallicities and α-element abundances in individual red giant branch (RGB) stars using medium-resolution spectra (R ≈ 6000) is a valuable tool for deciphering the nature of Milky Way dwarf satellites and the history of the Galactic halo. Extending such studies to more distant systems like Andromeda is beyond the ability of the current generation of telescopes, but by co-adding the spectra of similar stars, we can attain the necessary signal-to-noise ratio (S/N) to make detailed abundance measurements. In this paper, we present a method to determine metallicities and α-element abundances using the co-addition of medium-resolution spectra. We test the method of spectral co-addition using high-S/N spectra of more than 1300 RGB stars from Milky Way globular clusters and dwarf spheroidal galaxies obtained with the Keck II telescope/DEIMOS spectrograph. We group similar stars using photometric criteria and compare the weighted ensemble average abundances ([Fe/H], [Mg/Fe], [Si/Fe], [Ca/Fe], and [Ti/Fe]) of individual stars in each group with the measurements made on the corresponding co-added spectrum. We find a high level of agreement between the two methods, which permits us to apply this co-added spectra technique to more distant RGB stars, like stars in the M31 satellite galaxies. This paper outlines our spectral co-addition and abundance measurement methodology and describes the potential biases in making these measurements. Data 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 NASA. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.

  18. [The influence of pulsed low-intensity laser radiation of the red (635 nm) and infrared (904 nm) spectra on the human mesenchymal stem cells in vitro].

    Science.gov (United States)

    Moskvin, S V; Kliuchnikov, D Iu; Antipov, E V; Volchkov, S E; Kiseleva, O N

    2014-01-01

    Mesenchymal stem cells (MSC) have for a long time been an object of investigation with a view to elucidating the prospects for their application in clinical medicine and cosmetology. One of the approaches to the non-specific regulation of the activity of these cells at the stage of preliminary in vitro combination is the treatment with low-intensity laser radiation (LILR). The objective of the present study was to evaluate the possibility of using pulsed LILR of the infrared and red spectra for this purpose. We used the 4th passage adhesive MSC cultures based at the umbilical tissue of a donor who gave the informed consent to participate in the study. The source of illumination was a Lazmik-VLOK laser therapeutic apparatus (RU No RZN 2014/1410 dated 06.02.2014) with the matrix laser infrared radiation heads (wavelength 904 nm, light pulse length 108 ns, frequency 1500 Hz). The apparatus was operated either in the multi-frequency Lazmik regime [Moskvin S.V., 2014] with mean power density 0.05 and 0.14 mW/cm2 and the red spectrum (wavelength 635 nm, light pulse length 144 ns, frequency 1500 Hz) or in the multi-frequency Lazmik regime [Moskvin S.V., 2014] with mean power density 0.03 and 0.12. The exposition was 5 min in both regimes. The study has demonstrated that neither the morphological structure nor the viability of mesenchymal stem cells changed under the influence of energy and time parameters used in experiments. The number of cells was shown to slightly increase in comparison with control. The most pronounced effect was documented after illumination with pulse infrared (904 nm) LILR in the multi-frequency Lazmik regime. The maximum effect was observed during a period between days 1 and 3 of cultivation.

  19. Acquisition of reproducible transmission near-infrared (NIR) spectra of solid samples with inconsistent shapes by irradiation with isotropically diffused radiation using polytetrafluoroethylene (PTFE) beads.

    Science.gov (United States)

    Lee, Jinah; Duy, Pham Khac; Yoon, Jihye; Chung, Hoeil

    2014-06-21

    A bead-incorporated transmission scheme (BITS) has been demonstrated for collecting reproducible transmission near-infrared (NIR) spectra of samples with inconsistent shapes. Isotropically diffused NIR radiation was applied around a sample and the surrounding radiation was allowed to interact homogeneously with the sample for transmission measurement. Samples were packed in 1.40 mm polytetrafluoroethylene (PTFE) beads, ideal diffusers without NIR absorption, and then transmission spectra were collected by illuminating the sample-containing beads using NIR radiation. When collimated radiation was directly applied, a small portion of the non-fully diffused radiation (NFDR) propagated through the void space of the packing and eventually degraded the reproducibility. Pre-diffused radiation was introduced by placing an additional PTFE disk in front of the packing to diminish NFDR, which produced more reproducible spectral features. The proposed scheme was evaluated by analyzing two different solid samples: density determination for individual polyethylene (PE) pellets and identification of mining locality for tourmalines. Because spectral collection was reproducible, the use of the spectrum acquired from one PE pellet was sufficient to accurately determine the density of nine other pellets with different shapes. The differentiation of tourmalines, which are even more dissimilar in appearance, according to their mining locality was also feasible with the help of the scheme.

  20. PCA determination of the radiometric noise of high spectral resolution infrared observations from spectral residuals: Application to IASI

    Science.gov (United States)

    Serio, C.; Masiello, G.; Camy-Peyret, C.; Jacquette, E.; Vandermarcq, O.; Bermudo, F.; Coppens, D.; Tobin, D.

    2018-02-01

    The problem of characterizing and estimating the instrumental or radiometric noise of satellite high spectral resolution infrared spectrometers directly from Earth observations is addressed in this paper. An approach has been developed, which relies on the Principal Component Analysis (PCA) with a suitable criterion to select the optimal number of PC scores. Different selection criteria have been set up and analysed, which is based on the estimation theory of Least Squares and/or Maximum Likelihood Principle. The approach is independent of any forward model and/or radiative transfer calculations. The PCA is used to define an orthogonal basis, which, in turn, is used to derive an optimal linear reconstruction of the observations. The residual vector that is the observation vector minus the calculated or reconstructed one is then used to estimate the instrumental noise. It will be shown that the use of the spectral residuals to assess the radiometric instrumental noise leads to efficient estimators, which are largely independent of possible departures of the true noise from that assumed a priori to model the observational covariance matrix. Application to the Infrared Atmospheric Sounder Interferometer (IASI) has been considered. A series of case studies has been set up, which make use of IASI observations. As a major result, the analysis confirms the high stability and radiometric performance of IASI. The approach also proved to be efficient in characterizing noise features due to mechanical micro-vibrations of the beam splitter of the IASI instrument.

  1. Using visible and near-infrared diffuse reflectance spectroscopy for predicting soil properties based on regression with peaks parameters as derived from continuum-removed spectra

    Science.gov (United States)

    Vasat, Radim; Klement, Ales; Jaksik, Ondrej; Kodesova, Radka; Drabek, Ondrej; Boruvka, Lubos

    2014-05-01

    Visible and near-infrared diffuse reflectance spectroscopy (VNIR-DRS) provides a rapid and inexpensive tool for simultaneous prediction of a variety of soil properties. Usually, some sophisticated multivariate mathematical or statistical methods are employed in order to extract the required information from the raw spectra measurement. For this purpose especially the Partial least squares regression (PLSR) and Support vector machines (SVM) are the most frequently used. These methods generally benefit from the complexity with which the soil spectra are treated. But it is interesting that also techniques that focus only on a single spectral feature, such as a simple linear regression with selected continuum-removed spectra (CRS) characteristic (e.g. peak depth), can often provide competitive results. Therefore, we decided to enhance the potential of CRS taking into account all possible CRS peak parameters (area, width and depth) and develop a comprehensive methodology based on multiple linear regression approach. The eight considered soil properties were oxidizable carbon content (Cox), exchangeable (pHex) and active soil pH (pHa), particle and bulk density, CaCO3 content, crystalline and amorphous (Fed) and amorphous Fe (Feox) forms. In four cases (pHa, bulk density, Fed and Feox), of which two (Fed and Feox) were predicted reliably accurately (0.50 interestingly, in the case of particle density, the presented approach outperformed the PLSR and SVM dramatically offering a fairly accurate prediction (R2cv = 0.827) against two failures (R2cv = 0.034 and 0.121 for PLSR and SVM, resp.). In last two cases (Cox and CaCO3) a slightly worse results were achieved then with PLSR and SVM with overall fairly accurate prediction (R2cv > 0.80). Acknowledgment: Authors acknowledge the financial support of the Ministry of Agriculture of the Czech Republic (grant No. QJ1230319).

  2. Iterative maximum a posteriori (IMAP-DOAS for retrieval of strongly absorbing trace gases: Model studies for CH4 and CO2 retrieval from near infrared spectra of SCIAMACHY onboard ENVISAT

    Directory of Open Access Journals (Sweden)

    C. Frankenberg

    2005-01-01

    Full Text Available In the past, differential optical absorption spectroscopy (DOAS has mostly been employed for atmospheric trace gas retrieval in the UV/Vis spectral region. New spectrometers such as SCIAMACHY onboard ENVISAT also provide near infrared channels and thus allow for the detection of greenhouse gases like CH4, CO2, or N2O. However, modifications of the classical DOAS algorithm are necessary to account for the idiosyncrasies of this spectral region, i.e. the temperature and pressure dependence of the high resolution absorption lines. Furthermore, understanding the sensitivity of the measurement of these high resolution, strong absorption lines by means of a non-ideal device, i.e. having finite spectral resolution, is of special importance. This applies not only in the NIR, but can also prove to be an issue for the UV/Vis spectral region. This paper presents a modified iterative maximum a posteriori-DOAS (IMAP-DOAS algorithm based on optimal estimation theory introduced to the remote sensing community by rodgers76. This method directly iterates the vertical column densities of the absorbers of interest until the modeled total optical density fits the measurement. Although the discussion in this paper lays emphasis on satellite retrieval, the basic principles of the algorithm also hold for arbitrary measurement geometries. This new approach is applied to modeled spectra based on a comprehensive set of atmospheric temperature and pressure profiles. This analysis reveals that the sensitivity of measurement strongly depends on the prevailing pressure-height. The IMAP-DOAS algorithm properly accounts for the sensitivity of measurement on pressure due to pressure broadening of the absorption lines. Thus, biases in the retrieved vertical columns that would arise in classical algorithms, are obviated. Here, we analyse and quantify these systematic biases as well as errors due to variations in the temperature and pressure profiles, which is indispensable for

  3. High-resolution submillimeter and near-infrared studies of the transition disk around Sz 91

    Energy Technology Data Exchange (ETDEWEB)

    Tsukagoshi, Takashi; Momose, Munetake [College of Science, Ibaraki University, Bunkyo 2-1-1, Mito 310-8512 (Japan); Hashimoto, Jun [Department of Physics and Astronomy, The University of Oklahoma, 440 West Brooks Street, Norman, OK 73019 (United States); Kudo, Tomoyuki; Saito, Masao; Ohashi, Nagayoshi; Kawabe, Ryohei; Akiyama, Eiji [National Astronomical Observatory Japan (NAOJ), Osawa 2-21-1, Mitaka, Tokyo 181-8588 (Japan); Andrews, Sean; Wilner, David [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Kitamura, Yoshimi [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, Yoshinodai 3-1-1, Sagamihara, Kanagawa 229-8510 (Japan); Abe, Lyu [Lboratoire Lagrange (UMR 7293), Université de Nice-Sophia Antipolis, CNRS, Observatoire de la Côte d' Azur, 28 avenue Valrose, F-06108 Nice Cedex 2 (France); Brandner, Wolfgang [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Brandt, Timothy D. [Department of Astrophysical Sciences, Princeton University, Peyton Hall, Ivy Lane, Princeton, NJ 08544 (United States); Carson, Joseph [Department of Physics and Astronomy, College of Charleston, 58 Coming Street, Charleston, SC 29424 (United States); Currie, Thayne [Department of Astronomy and Astrophysics, University of Toronto, 50 St. George Street M5S 3H4, Toronto, Ontario (Canada); Egner, Sebastian E.; Guyon, Olivier [Subaru Telescope, 650 North A' ohoku Place, Hilo, HI 96720 (United States); Goto, Miwa [Universitäts-Sternwarte München, Ludwig-Maximilians-Universität, Scheinerstr. 1, D-81679 München (Germany); Grady, Carol, E-mail: ttsuka@mx.ibaraki.ac.jp [Exoplanets and Stellar Astrophysics Laboratory, Code 667, Goddard Space Flight Center, Greenbelt, MD 20771 (United States); and others

    2014-03-10

    To reveal the structures of a transition disk around a young stellar object in Lupus, Sz 91 , we have performed aperture synthesis 345 GHz continuum and CO(3-2) observations with the Submillimeter Array (∼1''-3'' resolution) and high-resolution imaging of polarized intensity at the K{sub s} -band using the HiCIAO instrument on the Subaru Telescope (0.''25 resolution). Our observations successfully resolved the inner and outer radii of the dust disk to be 65 and 170 AU, respectively, which indicates that Sz 91 is a transition disk source with one of the largest known inner holes. The model fitting analysis of the spectral energy distribution reveals an H{sub 2} mass of 2.4 × 10{sup –3} M {sub ☉} in the cold (T < 30 K) outer part at 65 AU 3 × 10{sup –9} M {sub ☉}) of hot (T ∼ 180 K) dust possibly remains inside the inner hole of the disk. The structure of the hot component could be interpreted as either an unresolved self-luminous companion body (not directly detected in our observations) or a narrow ring inside the inner hole. Significant CO(3-2) emission with a velocity gradient along the major axis of the dust disk is concentrated on the Sz 91 position, suggesting a rotating gas disk with a radius of 420 AU. The Sz 91 disk is possibly a rare disk in an evolutionary stage immediately after the formation of protoplanets because of the large inner hole and the lower disk mass than other transition disks studied thus far.

  4. Application of Wavelets and Quaternions to NIR Spectra Classification

    International Nuclear Information System (INIS)

    Barcala Riveira, J. M.; Fernandez Marron, J. L.; Alberdi Primicia, J.; Navarrete Marin, J. J.; Oller Gonzalez, J.C.

    2003-01-01

    This document describes how multi resolution analysis can combine with the use of quaternions to identify near infrared spectra. The method is applied to spectra of plastics usually present in domestic wastes. First, Haar wavelet is applied to spectrum. With the coefficients obtained, a quaternion is built. We named this quaternion a characteristic quaternion. Distances to characteristic quaternions are used to classify new quaternions. (Author) 54 refs

  5. Nanoscale Infrared Spectroscopy of Biopolymeric Materials

    Science.gov (United States)

    Curtis Marcott; Michael Lo; Kevin Kjoller; Craig Prater; Roshan Shetty; Joseph Jakes; Isao Noda

    2012-01-01

    Atomic Force Microscopy (AFM) and infrared (IR) spectroscopy have been combined in a single instrument capable of producing 100 nm spatial resolution IR spectra and images. This new capability enables the spectroscopic characterization of biomaterial domains at levels not previously possible. A tunable IR laser source generating pulses on the order of 10 ns was used...

  6. Infrared Spectra of Novel NgBeSO2 Complexes (Ng = Ne, Ar, Kr, Xe) in Low Temperature Matrixes.

    Science.gov (United States)

    Yu, Wenjie; Liu, Xing; Xu, Bing; Xing, Xiaopeng; Wang, Xuefeng

    2016-11-03

    The novel noble-gas complexes NgBeSO 2 (Ng = Ne, Ar, Kr, Xe) have been prepared in the laser-evaporated beryllium atom reactions with SO 2 in low-temperature matrixes. Doped with heavier noble gas, the guest (Ar, Kr, Xe) atom can substitute neon to form more stable complex. Infrared spectroscopy and theoretical calculations are used to confirm the band assignment. The dissociation energies are calculated at 0.9, 4.0, 4.7, and 6.0 kcal/mol for NeBeSO 2 , ArBeSO 2 , KrBeSO 2 , and XeBeSO 2 , respectively, at the CCSD(T) level. Quantum chemical calculations demonstrate that the Ng-Be bonds in NgBeSO 2 could be formed by the combination of electron-donation and ion-induced dipole interactions. The Wiberg bond index (WBI) values of Ng-Be bonds and LOL (localized orbital locator) profile indicate that the Ng-Be bond exhibits a gradual increase in covalent character along Ne to Xe.

  7. Characterization of ionizing radiation effects on bone using Fourier Transform Infrared Spectroscopy and multivariate analysis of spectra

    Energy Technology Data Exchange (ETDEWEB)

    Castro, Pedro Arthur Augusto de; Dias, Derly Augusto; Zezell, Denise Maria, E-mail: zezell@usp.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2017-11-01

    Ionizing radiation has been used as an important treatment and diagnostic method for several diseases. Optical techniques provides an efficient clinical diagnostic to support an accurate evaluation of the interaction of radiation with molecules. Fourier-transform infrared spectroscopy coupled with attenuated total reflectance (ATR-FTIR) is a label-free and nondestructive optical technique that can recognize functional groups in biological samples. In this work, 30 fragments of bone were collected from bovine femur diaphysis. Samples were cut and polished until 1 cm x 1 cm x 1 mm, which were then stored properly in the refrigerated environment. Samples irradiation was performed with a Cobalt-60 Gammacell Irradiator source at doses of 0.1 kGy, 1 kGy, whereas the fragments exposed to dose of 15 kGy was irradiated in a multipurpose irradiator of Cobalt-60. Spectral data was submitted to principal component analysis followed by linear discriminant analysis. Multivariate analysis was performed with Principal component analysis(PCA) followed by Linear Discriminant Analysis(LDA) using MATLAB R2015a software (The Mathworks Inc., Natick, MA, USA). We demonstrated the feasibility of using ATR-FTIR spectroscopy associated with PCA-LDA multivariate technique to evaluate the molecular changes in bone matrix caused by different doses: 0.1 kGy, 1 kGy and 15 kGy. These alterations between the groups are mainly reported in phosphate region. Our results open up new possibilities for protein monitoring relating to dose responses. (author)

  8. Structural aspects of pressure effects on infrared spectra of mixed-chain phosphatidylcholine assemblies in D2O

    International Nuclear Information System (INIS)

    Wong, P.T.; Huang, C.H.

    1989-01-01

    The barotropic behavior of D 2 O dispersions of 1-stearoyl-2-caproyl-sn-glycero-3-phosphocholine, C(18):C(10)PC, a highly asymmetric phospholipid in which the length of the fully extended acyl chain at the sn-1 position of the glycerol backbone is twice as long as that at the sn-2 position, has been investigated by high-pressure Fourier transform infrared spectroscopy. This asymmetric phosphatidylcholine bilayer at room temperature displays a pressure-induced phase transition corresponding to the liquid-crystalline----gel phase transition at 1.4 kbar. A conformational ordering of the lipid acyl chains is observed to take place abruptly at the transition pressure of 1.4 kbar. However, the lamellar lipid molecules and their acyl chains remain to be orientationally disordered in the gel phase until the applied pressure reaches 5.5 kbar. In the gel phase of fully hydrated C(18):C(10)PC, the asymmetric lipid molecules assemble into mixed interdigitated bilayers with perpendicular orientation of the zigzag planes among neighboring acyl chains. The role of excess water played in the interchain structure and the behavior of excess water and bound water under high pressure are also discussed

  9. Characterization of ionizing radiation effects on bone using Fourier Transform Infrared Spectroscopy and multivariate analysis of spectra

    International Nuclear Information System (INIS)

    Castro, Pedro Arthur Augusto de; Dias, Derly Augusto; Zezell, Denise Maria

    2017-01-01

    Ionizing radiation has been used as an important treatment and diagnostic method for several diseases. Optical techniques provides an efficient clinical diagnostic to support an accurate evaluation of the interaction of radiation with molecules. Fourier-transform infrared spectroscopy coupled with attenuated total reflectance (ATR-FTIR) is a label-free and nondestructive optical technique that can recognize functional groups in biological samples. In this work, 30 fragments of bone were collected from bovine femur diaphysis. Samples were cut and polished until 1 cm x 1 cm x 1 mm, which were then stored properly in the refrigerated environment. Samples irradiation was performed with a Cobalt-60 Gammacell Irradiator source at doses of 0.1 kGy, 1 kGy, whereas the fragments exposed to dose of 15 kGy was irradiated in a multipurpose irradiator of Cobalt-60. Spectral data was submitted to principal component analysis followed by linear discriminant analysis. Multivariate analysis was performed with Principal component analysis(PCA) followed by Linear Discriminant Analysis(LDA) using MATLAB R2015a software (The Mathworks Inc., Natick, MA, USA). We demonstrated the feasibility of using ATR-FTIR spectroscopy associated with PCA-LDA multivariate technique to evaluate the molecular changes in bone matrix caused by different doses: 0.1 kGy, 1 kGy and 15 kGy. These alterations between the groups are mainly reported in phosphate region. Our results open up new possibilities for protein monitoring relating to dose responses. (author)

  10. INTERMEDIATE RESOLUTION NEAR-INFRARED SPECTROSCOPY OF 36 LATE M DWARFS

    Energy Technology Data Exchange (ETDEWEB)

    Deshpande, R. [Center for Exoplanets and Habitable Worlds, The Pennsylvania State University, University Park, PA 16802 (United States); Martin, E. L.; Zapatero Osorio, M. R.; Bouy, H. [Centro de Astrobiologia (CSIC-INTA), Ctra. Ajalvir km 4, E-28850 Torrejon de Ardoz, Madrid (Spain); Montgomery, M. M. [Department of Physics, University of Central Florida, P.O. Box 162385, Orlando, FL 32816-2385 (United States); Rodler, F. [Institut de Ciencies de l' Espai (CSIC-IEEC), Campus UAB, Torre C5-parell-2a planta, E-08193 Bellaterra (Spain); Del Burgo, C. [Instituto Nacional de Astrofisica, Optica y Electronica (INAOE), Aptdo. Postal 51 y 216, 72000 Puebla, Pue. (Mexico); Phan Bao, N. [Department of Physics, HCMIU, Vietnam National University Administrative Building, Block 6, Linh Trung Ward, Thu Duc District, HCM (Viet Nam); Lyubchik, Y.; Pavlenko, Y. [Main Astronomical Observatory of Academy of Sciences of Ukraine, Zabolotnoho, 27, Kyiv 03680 (Ukraine); Tata, R., E-mail: rohit@psu.edu [Instituto de Astrofisica de Canarias, c/Via Lactea, s/n, E-38205 La Laguna, Tenerife, Islas Canarias (Spain)

    2012-10-01

    We present observations of 36 late M dwarfs obtained with the Keck II/NIRSPEC in the J band at a resolution of {approx}20,000. We have measured projected rotational velocities, absolute radial velocities, and pseudo-equivalent widths of atomic lines. Twelve of our targets did not have previous measurements in the literature. For the other 24 targets, we confirm previously reported measurements. We find that 13 stars from our sample have v sin i below our measurement threshold (12 km s{sup -1}) whereas four of our targets are fast rotators (v sin i > 30 km s{sup -1}). As fast rotation causes spectral features to be washed out, stars with low projected rotational velocities are sought for radial velocity surveys. At our intermediate spectral resolution, we have confirmed the identification of neutral atomic lines reported in McLean et al. We also calculated pseudo-equivalent widths of 12 atomic lines. Our results confirm that the pseudo-equivalent width of K I lines is strongly dependent on spectral types. We observe that the pseudo-equivalent width of Fe I and Mn I lines remains fairly constant with later spectral type. We suggest that these lines are particularly suitable for deriving metallicities for late M dwarfs.

  11. Young massive stars and their environment in the mid-infrared at high angular resolution

    International Nuclear Information System (INIS)

    Wit, W J de; Hoare, M G; Oudmaijer, R D; Fujiyoshi, T

    2008-01-01

    We present interferometric and single-dish mid-infrared observations of a sample of massive young stellar objects (BN-type objects), using VLTI-MIDI (10μm) and Subaru-COMICS (24.5 μm). We discuss the regions S140, Mon R2, M8E-IR, and W33A. The observations probe the inner regions of the dusty envelope at scales of 50 milli arcsecond and 0.6'' (∼100-1000 AU), respectively. Simultaneous model fits to spectral energy distributions and spatial data are achieved using self-consistent spherical envelope modelling. We conclude that those MYSO envelopes that are best described by a spherical geometry, the commensurate density distribution is a powerlaw with index -1.0. Such a powerlaw is predicted if the envelope is supported by turbulence on the 100-1000 AU scales probed with MIDI and COMICS, but the role of rotation at these spatial scales need testing.

  12. High resolution far-infrared observations of the evolved H II region M16

    International Nuclear Information System (INIS)

    McBreen, B.; Fazio, G.G.; Jaffe, D.T.

    1982-01-01

    M16 is an evolved, extremely density bounded H II region, which now consists only of a series of ionization fronts at molecular cloud boundaries. The source of ionization is the OB star cluster (NGC 6611) which is about 5 x 10 6 years old. We used the CFA/UA 102 cm balloon-borne telescope to map this region and detected three far-infrared (far-IR) sources embedded in an extended ridge of emission. Source I is an unresolved far-IR source embedded in a molecular cloud near a sharp ionization front. An H 2 O maser is associated with this source, but no radio continuum emission has been observed. The other two far-IR sources (II and III) are associated with ionized gas-molecular cloud interfaces, with the far-IR radiation arising from dust at the boundary heated by the OB cluster. Source II is located at the southern prominent neutral intrusion with its associated bright rims and dark ''elephant trunk'' globules that delineate the current progress of the ionization front into the neutral material, and Source III arises at the interface of the northern molecular cloud fragment

  13. High resolution spectroscopy over 8500-8750 Å for GAIA library of synthetic spectra for T_eff <= 7500 K

    Science.gov (United States)

    Munari, U.; Castelli, F.

    2000-01-01

    We present a library of synthetic spectra characterized by -2.5 7500 K will be given later on in this series. The 254 synthetic spectra presented here are based on Kurucz's codes and line data and have been computed over a more extended wavelength interval (7650-8750 Ä) than that currently baselined for implementation on GAIA, i.e. the 8500-8750 Ä. This last range is dominated by the near-IR Ca II triplet and the head of the Paschen series. The more extended wavelength range allows us to investigate the behaviour of other strong near-IR spectral features (severely contaminated by telluric absorptions in ground-based observed spectra) as the K I doublet (7664, 7699 Ä), the Na I doublet (8183, 8194 Ä) and the lines of Fe I multiplet N.60 at 8327 and 8388 Ä. The synthetic spectra support our previous conclusions about the superior performance of the Paschen/Ca II 8500-8750 Ä region in meeting the GAIA requirements when compared to other near-IR intervals of similar bigtriangleup lambda = 250 Ä. Table 2 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/Abstract.html Figures 5-93 are only available in electronic form at the http://www.edpsciences.org The spectra are also available in electronic form at the CDS or via the personal HomePage http://ulisse.pd.astro.it/Astro/Atlases/

  14. An attempt at predicting blood β-hydroxybutyrate from Fourier-transform mid-infrared spectra of milk using multivariate mixed models in Polish dairy cattle.