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Sample records for infrared reflection spectra

  1. 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.

  2. 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.

  3. HARDERSEN IRTF ASTEROID NIR REFLECTANCE SPECTRA V1.0

    Data.gov (United States)

    National Aeronautics and Space Administration — This dataset includes average near-infrared (NIR) reflectance spectra for 68 main-belt asteroids that were observed at the NASA Infrared Telescope Facility (IRTF),...

  4. 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.

  5. Library search with regular reflectance IR spectra

    International Nuclear Information System (INIS)

    Staat, H.; Korte, E.H.; Lampen, P.

    1989-01-01

    Characterisation in situ for coatings and other surface layers is generally favourable, but a prerequisite for precious items such as art objects. In infrared spectroscopy only reflection techniques are applicable here. However for attenuated total reflection (ATR) it is difficult to obtain the necessary optical contact of the crystal with the sample, when the latter is not perfectly plane or flexible. The measurement of diffuse reflectance demands a scattering sample and usually the reflectance is very poor. Therefore in most cases one is left with regular reflectance. Such spectra consist of dispersion-like feature instead of bands impeding their interpretation in the way the analyst is used to. Furthermore for computer search in common spectral libraries compiled from transmittance or absorbance spectra a transformation of the reflectance spectra is needed. The correct conversion is based on the Kramers-Kronig transformation. This somewhat time - consuming procedure can be speeded up by using appropriate approximations. A coarser conversion may be obtained from the first derivative of the reflectance spectrum which resembles the second derivative of a transmittance spectrum. The resulting distorted spectra can still be used successfully for the search in peak table libraries. Experiences with both transformations are presented. (author)

  6. 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.

  7. Analysis of bacteria on steel surfaces using reflectance micro-Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Ojeda, Jesús J; Romero-González, María E; Banwart, Steven A

    2009-08-01

    Reflectance micro-Fourier transform infrared (FT-IR) analysis has been applied to characterize biofilm formation of Aquabacterium commune, a common microorganism present on drinking water distribution systems, onto the increasingly popular pipe material stainless steel EN1.4307. The applicability of the reflectance micro-FT-IR technique for analyzing the bacterial functional groups is discussed, and the results are compared to spectra obtained using more conventional FT-IR techniques: transmission micro-FT-IR, attenuated transmitted reflectance (ATR), and KBr pellets. The differences between the infrared spectra of wet and dried bacteria, as well as free versus attached bacteria, are also discussed. The spectra obtained using reflectance micro-FT-IR spectroscopy were comparable to those obtained using other FT-IR techniques. The absence of sample preparation, the potential to analyze intact samples, and the ability to characterize opaque and thick samples without the need to transfer the bacterial samples to an infrared transparent medium or produce a pure culture were the main advantages of reflectance micro-FT-IR spectroscopy.

  8. 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.

  9. Forensic applications of microscopical infrared internal reflection spectroscopy

    Science.gov (United States)

    Tungol, Mary W.; Bartick, Edward G.; Reffner, John A.

    1994-01-01

    Applications of microscopical infrared internal reflection spectroscopy in forensic science are discussed. Internal reflection spectra of single fibers, hairs, paint chips, vehicle rubber bumpers, photocopy toners, carbon copies, writing ink on paper, lipstick on tissue, black electrical tape, and other types of forensic evidence have been obtained. The technique is convenient, non-destructive, and may permit smeared materials to be analyzed in situ.

  10. 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

  11. Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

    Science.gov (United States)

    Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

    2017-08-01

    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.

  12. Manifestation of surface phonons in far infrared reflectivity of diamond-type semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Sanchez, F.L.; Perez-Rodriguez, F. [Instituto de Fisica, Universidad Autonoma de Puebla, Apdo. Post. J-48, Puebla, Pue. 72570 (Mexico)

    2004-11-01

    The coupling of surface phonons with light at (001) surfaces of diamond-structure crystals and its manifestation in far-infrared anisotropy spectra are theoretically studied. We apply the adiabatic bond charge model to describe short-range mechanical interactions together with long-range Coulomb forces and radiation fields, and we solve the corresponding system of coupled equations for the electromagnetic field and the lattice vibrations. We calculate far-infrared normal reflectance spectra of (001) surfaces of semi-infinite diamond-type crystals. In particular, we analyse reflectance spectra for the Si(001) (2 x 1) surface, which exhibit a resonance structure associated with the excitation of surface phonon modes. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-03-01

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

  14. 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.

  15. 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

  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. 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

  18. 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.

  19. 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.

  20. Final Technical Report - Polymeric Multilayer Infrared Reflecting Mirrors

    Energy Technology Data Exchange (ETDEWEB)

    Reed, John [3M Company, St. Paul, MN (United States)

    2016-09-16

    The goal of this project was to develop a clear, polymeric, multilayer film with an expanded infrared (IR) reflection band which would allow improved rejection of incident IR energy. The IR reflection band is covering the region from about 850 nm to 1830 nm. This film is essentially clear and colorless in the visible portion of the electromagnetic spectra (visible light transmission of about 89%) while reflecting 90-95% of the IR energy over the portion of the spectra indicated above. This film has a nominal thickness of 3 mils, is polymeric in nature (contains no metals, metal oxides, or other material types) and is essentially clear in appearance This film can then be used as a component of other products such as a solar window film, an IR reflecting interlayer for laminated glass, a heat rejecting skylight film, a base film for daylight redirecting products, a greenhouse film, and many more applications. One of the main strengths of this product is that because it is a standalone IR rejecting film, it can be incorporated and retrofitted into many applications that desire or require the transmission of visible light, but want to block other portions of the solar spectra, especially the IR portion. Many of the applications exist in the window glazing product area where this film can provide for substantial energy improvements in applications where visible light is desired.

  1. Near infrared observations of the visual reflection nebulae NGC 7023, NGC 2023, and NGC 2068

    International Nuclear Information System (INIS)

    Sellgren, K.

    1984-01-01

    The emission of the nebulae NGC 7023, 2023, and 2068 at visual wavelengths is due to reflected starlight. Recently the infrared emission of these nebulae has been found to consist not of reflected light, but rather to be due to some other emission process. Spectra of the infrared emission at nebular positions in NGC 7023 and NGC 2023 are shown. The infrared emission consists of a smooth continuum which extends at least from 1.25 to 4.8 μm, and strong emission features at 3.3 and 3.4μm. (author)

  2. Non-invasive identification of metal-oxalate complexes on polychrome artwork surfaces by reflection mid-infrared spectroscopy.

    Science.gov (United States)

    Monico, Letizia; Rosi, Francesca; Miliani, Costanza; Daveri, Alessia; Brunetti, Brunetto G

    2013-12-01

    In this work a reflection mid-infrared spectroscopy study of twelve metal-oxalate complexes, of interest in art conservation science as alteration compounds, was performed. Spectra of the reference materials highlighted the presence of derivative-like and/or inverted features for the fundamental vibrational modes as result of the main contribution from the surface component of the reflected light. In order to provide insights in the interpretation of theses spectral distortions, reflection spectra were compared with conventional transmission ones. The Kramers-Kronig (KK) algorithm, employed to correct for the surface reflection distortions, worked properly only for the derivative-like bands. Therefore, to pay attention to the use of this algorithm when interpreting the reflection spectra is recommended. The outcome of this investigation was exploited to discriminate among different oxalates on thirteen polychrome artworks analyzed in situ by reflection mid-infrared spectroscopy. The visualization of the νs(CO) modes (1400-1200 cm(-1)) and low wavenumber bands (below 900 cm(-1)) in the raw reflection profiles allowed Ca, Cu and Zn oxalates to be identified. Further information about the speciation of different hydration forms of calcium oxalates were obtained by using the KK transform. The work proves reflection mid-infrared spectroscopy to be a reliable and sensitive spectro-analytical method for identifying and mapping different metal-oxalate alteration compounds on the surface of artworks, thus providing conservation scientists with a non-invasive tool to obtain information on the state of conservation and causes of alteration of artworks. Copyright © 2013 Elsevier B.V. All rights reserved.

  3. 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

  4. Studies of dust grain properties in infrared reflection nebulae.

    Science.gov (United States)

    Pendleton, Y J; Tielens, A G; Werner, M W

    1990-01-20

    We have developed a model for reflection nebulae around luminous infrared sources embedded in dense dust clouds. The aim of this study is to determine the sizes of the scattering grains. In our analysis, we have adopted an MRN-like power-law size distribution (Mathis, Rumpl, and Nordsieck) of graphite and silicate grains, but other current dust models would give results which were substantially the same. In the optically thin limit, the intensity of the scattered light is proportional to the dust column density, while in the optically thick limit, it reflects the grain albedo. The results show that the shape of the infrared spectrum is the result of a combination of the scattering properties of the dust, the spectrum of the illuminating source, and foreground extinction, while geometry plays a minor role. Comparison of our model results with infrared observations of the reflection nebula surrounding OMC-2/IRS 1 shows that either a grain size distribution like that found in the diffuse interstellar medium, or one consisting of larger grains, can explain the observed shape of the spectrum. However, the absolute intensity level of the scattered light, as well as the observed polarization, requires large grains (approximately 5000 angstroms). By adding water ice mantles to the silicate and graphite cores, we have modeled the 3.08 micrometers ice band feature, which has been observed in the spectra of several infrared reflection nebulae. We show that this ice band arises naturally in optically thick reflection nebulae containing ice-coated grains. We show that the shape of the ice band is diagnostic of the presence of large grains, as previously suggested by Knacke and McCorkle. Comparison with observations of the BN/KL reflection nebula in the OMC-1 cloud shows that large ice grains (approximately 5000 angstroms) contribute substantially to the scattered light.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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 ...

  11. Infrared reflectance studies of hillock-like porous zinc oxide thin films

    International Nuclear Information System (INIS)

    Ching, C.G.; Lee, S.C.; Ng, S.S.; Hassan, Z.; Abu Hassan, H.

    2013-01-01

    We investigated the infrared (IR) reflectance characteristics of hillock-like porous zinc oxide (ZnO) thin films on silicon substrates. The IR reflectance spectra of the porous samples exhibited an extra resonance hump in the reststrahlen region of ZnO compared with the as-grown sample. Oscillation fringes with different behaviors were also observed in the non-reststrahlen region of ZnO. Standard multilayer optic technique was used with the effective medium theory to analyze the observations. Results showed that the porous ZnO layer consisted of several sublayers with different porosities and thicknesses. These findings were confirmed by scanning electron microscopy measurements. - Highlights: • Multilayer porous assumption qualitatively increased the overall spectra fitting. • IR reflectance is a sensitive method to probe the multilayer porous structure. • Hillock-like porous ZnO thin films fabricated using electrochemical etching method. • The thickness and porosity of the samples were determined. • Formation of extra resonance hump was due to splitting of reststrahlen band

  12. 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.

  13. Conformational aspects of proteins at the air/water interface studied by infrared reflection-adsorption spectroscopy

    NARCIS (Netherlands)

    Martin, A.H.; Meinders, M.B.J.; Bos, M.A.; Cohen Stuart, M.A.; Vliet, van T.

    2003-01-01

    From absorption spectra obtained with infrared reflection-absorption spectroscopy (IRRAS), it is possible to obtain information on conformational changes at a secondary folding level of proteins adsorbed at the air/water interface. In addition, information on protein concentration at the interface

  14. Conformational aspects of proteins at the air/water interface studied by infrared reflection-absorption spectroscopy

    NARCIS (Netherlands)

    Martin, A.H.; Meinders, M.B.J.; Bos, M.A.; Cohen Stuart, M.A.; Vliet, T. van

    2003-01-01

    From absorption spectra obtained with infrared reflection - absorption spectroscopy (IRRAS), it is possible to obtain information on conformational changes at a secondary folding level of proteins adsorbed at the air/water interface. In addition, information on protein concentration at the interface

  15. Prediction of tablets disintegration times using near-infrared diffuse reflectance spectroscopy as a nondestructive method.

    Science.gov (United States)

    Donoso, M; Ghaly, Evone S

    2005-01-01

    The goals of this study are to user near-infrared reflectance (NIR) spectroscopy to measure the disintegration time of a series of tablets compacted at different compressional forces, calibrate NIR data vs. laboratory equipment data, develop a model equation, validate the model, and test the model's predictive ability. Seven theophylline tablet formulations of the same composition but with different disintegration time values (0.224, 1.141, 2.797, 5.492, 9.397, 16.8, and 30.092 min) were prepared along with five placebo tablet formulations with different disintegration times. Laboratory disintegration time was compared to near-infrared diffuse reflectance data. Linear regression, quadratic, cubic, and partial least square techniques were used to determine the relationship between disintegration time and near-infrared spectra. The results demonstrated that an increase in disintegration time produced an increase in near-infrared absorbance. Series of model equations, which depended on the mathematical technique used for regression, were developed from the calibration of disintegration time using laboratory equipment vs. the near-infrared diffuse reflectance for each formulation. The results of NIR disintegration time were similar to laboratory tests. The near-infrared diffuse reflectance spectroscopy method is an alternative nondestructive method for measurement of disintegration time of tablets.

  16. Polarized infrared reflectance studies for wurtzite InN epilayers on Si(111) grown by molecular beam expitaxy

    International Nuclear Information System (INIS)

    Ooi, P.K.; Lee, S.C.; Ng, S.S.; Hassan, Z.; Abu Hassan, H.; Chen, W.L.

    2011-01-01

    Room temperature polarized infrared reflectance technique is employed to study the optical properties of wurtzite InN epilayers on Si(111) grown by molecular beam expitaxy. The reflection spectra are compared to the calculated spectra generated based on the anisotropic dielectric function model. Good agreement between the measured and calculated spectra is obtained. From the fit of the experimental curve, the reststrahlen parameters at the center of Brillouin zone, the carrier concentration and mobility as well as the epilayers thicknesses are determined. The values of the carrier concentration and mobility are in good agreement with the results obtained from the Hall effects measurements.

  17. Surface Compositional Units on Mercury from Spectral Reflectance at Ultraviolet to Near-infrared Wavelengths

    Science.gov (United States)

    Izenberg, N. R.; Holsclaw, G. M.; Domingue, D. L.; McClintock, W. E.; Klima, R. L.; Blewett, D. T.; Helbert, J.; Head, J. W.; Sprague, A. L.; Vilas, F.; Solomon, S. C.

    2012-12-01

    The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft has been acquiring reflectance spectra of Mercury's surface for over 16 months. The Visible and Infrared Spectrograph (VIRS) component of MASCS has accumulated a global data set of more than 2 million spectra over the wavelength range 300-1450 nm. We have derived a set of VIRS spectral units (VSUs) from the following spectral parameters: visible brightness (R575: reflectance at 575 nm); visible/near-infrared reflectance ratio (VISr: reflectance at 415 nm to that at 750 nm); and ultraviolet reflectance ratio (UVr: reflectance at 310 nm to that at 390 nm). Five broad, slightly overlapping VSUs may be distinguished from these parameters. "Average VSU" areas have spectral parameters close to mean global values. "Dark blue VSU" areas have spectra with low R575 and high UVr. "Red VSU" areas have spectra with low UVr and higher VISr and R575 than average. "Intermediate VSU" areas have spectra with higher VISr than VSU red, generally higher R575, and a wide range of UVr. "Bright VSU" areas have high R575 and VISr and intermediate UVr. Several units defined by morphological or multispectral criteria correspond to specific VSUs, including low-reflectance material (dark blue VSU), pyroclastic deposits (red VSU), and hollows (intermediate VSU), but these VSUs generally include other types of areas as well. VSU definitions are complementary to those obtained by unsupervised clustering analysis. The global distribution of VIRS spectral units provides new information on Mercury's geological evolution. Much of Mercury's northern volcanic plains show spectral properties ranging from those of average VSU to those of red VSU, as does a large region in the southern hemisphere centered near 50°S, 245°E. Dark blue VSU material is widely distributed, with concentrations south of the northern plains, around the Rembrandt and

  18. 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

  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. Determination of protein concentration in raw milk by mid-infrared fourier transform infrared/attenuated total reflectance spectroscopy.

    Science.gov (United States)

    Etzion, Y; Linker, R; Cogan, U; Shmulevich, I

    2004-09-01

    This study investigates the potential use of attenuated total reflectance spectroscopy in the mid-infrared range for determining protein concentration in raw cow milk. The determination of protein concentration is based on the characteristic absorbance of milk proteins, which includes 2 absorbance bands in the 1500 to 1700 cm(-1) range, known as the amide I and amide II bands, and absorbance in the 1060 to 1100 cm(-1) range, which is associated with phosphate groups covalently bound to casein proteins. To minimize the influence of the strong water band (centered around 1640 cm(-1)) that overlaps with the amide I and amide II bands, an optimized automatic procedure for accurate water subtraction was applied. Following water subtraction, the spectra were analyzed by 3 methods, namely simple band integration, partial least squares (PLS) and neural networks. For the neural network models, the spectra were first decomposed by principal component analysis (PCA), and the neural network inputs were the spectra principal components scores. In addition, the concentrations of 2 constituents expected to interact with the protein (i.e., fat and lactose) were also used as inputs. These approaches were tested with 235 spectra of standardized raw milk samples, corresponding to 26 protein concentrations in the 2.47 to 3.90% (weight per volume) range. The simple integration method led to very poor results, whereas PLS resulted in prediction errors of about 0.22% protein. The neural network approach led to prediction errors of 0.20% protein when based on PCA scores only, and 0.08% protein when lactose and fat concentrations were also included in the model. These results indicate the potential usefulness of Fourier transform infrared/attenuated total reflectance spectroscopy for rapid, possibly online, determination of protein concentration in raw milk.

  1. 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.

  2. Adaptive infrared-reflecting systems inspired by cephalopods

    Science.gov (United States)

    Xu, Chengyi; Stiubianu, George T.; Gorodetsky, Alon A.

    2018-03-01

    Materials and systems that statically reflect radiation in the infrared region of the electromagnetic spectrum underpin the performance of many entrenched technologies, including building insulation, energy-conserving windows, spacecraft components, electronics shielding, container packaging, protective clothing, and camouflage platforms. The development of their adaptive variants, in which the infrared-reflecting properties dynamically change in response to external stimuli, has emerged as an important unmet scientific challenge. By drawing inspiration from cephalopod skin, we developed adaptive infrared-reflecting platforms that feature a simple actuation mechanism, low working temperature, tunable spectral range, weak angular dependence, fast response, stability to repeated cycling, amenability to patterning and multiplexing, autonomous operation, robust mechanical properties, and straightforward manufacturability. Our findings may open opportunities for infrared camouflage and other technologies that regulate infrared radiation.

  3. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  4. Catheter based mid-infrared reflectance and reflectance generated absorption spectroscopy

    Science.gov (United States)

    Holman, Hoi-Ying N

    2013-10-29

    A method of characterizing conditions in a tissue, by (a) providing a catheter that has a light source that emits light in selected wavenumbers within the range of mid-IR spectrum; (b) directing the light from the catheter to an area of tissue at a location inside a blood vessel of a subject; (c) collecting light reflected from the location and generating a reflectance spectra; and (d) comparing the reflectance spectra to a reference spectra of normal tissue, whereby a location having an increased number of absorbance peaks at said selected wavenumbers indicates a tissue inside the blood vessel containing a physiological marker for atherosclerosis.

  5. 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

  6. Investigating the optical modes of InxGa1xN alloy and In0.5Ga0.5N/GaN MQW in far-infrared reflectivity spectra

    International Nuclear Information System (INIS)

    Mirjalili, G.; Amraei, R.

    2006-01-01

    Optical properties of In x Ga 1 x N alloy and In 0 .5Ga 0 .5N/GaN multi quantum wells have been investigated in the region of far infrared. Far-IR reflectivity spectra of In 0 .5Ga 0 .5N/GaN multi quantum wells on GaAs substrate have been obtained by oblique incidence p- and s- polarization light using effective medium approximation. The spectra and the dielectric functions response give a good information about the phonon and plasmon contribution in doped MQW as well as the mole fraction of compounds in the alloys. The changes in position of optical modes are good tools for measurement of the amount of free carrier and the amount of mole fraction in the samples. During study of In x Ga 1 x N reflectivity spectra, two distinct reststrahl bands with frequency near those of pure InN and GaN were observed over entire composition range. Each band shifts to lower frequencies and decreases in amplitude as the concentration of corresponding compound in alloy decreased. Analysis of dielectric function gives the TO-like and LO-like mode frequencies. The changes in LO mode frequencies, due to coupling of phonon-plasmon, have been observed

  7. Non-invasive identification of organic materials in historical stringed musical instruments by reflection infrared spectroscopy: a methodological approach.

    Science.gov (United States)

    Invernizzi, Claudia; Daveri, Alessia; Vagnini, Manuela; Malagodi, Marco

    2017-05-01

    The analysis of historical musical instruments is becoming more relevant and the interest is increasingly moving toward the non-invasive reflection FTIR spectroscopy, especially for the analysis of varnishes. In this work, a specific infrared reflectance spectral library of organic compounds was created with the aim of identifying musical instrument materials in a totally non-invasive way. The analyses were carried out on pure organic compounds, as bulk samples and laboratory wooden models, to evaluate the diagnostic reflection mid-infrared (MIR) bands of proteins, polysaccharides, lipids, and resins by comparing reflection spectra before and after the KK correction. This methodological approach was applied to real case studies represented by four Stradivari violins and a Neapolitan mandolin.

  8. Identification of cattle, llama and horse meat by near infrared reflectance or transflectance spectroscopy.

    Science.gov (United States)

    Mamani-Linares, L W; Gallo, C; Alomar, D

    2012-02-01

    Visible and near infrared reflectance spectroscopy (VIS-NIRS) was used to discriminate meat and meat juices from three livestock species. In a first trial, samples of Longissimus lumborum muscle, corresponding to beef (31) llamas (21) and horses (27), were homogenised and their spectra collected in reflectance (NIRSystems 6500 scanning monochromator, in the range of 400-2500 nm). In the second trial, samples of meat juice (same muscle) from the same species (20 beef, 19 llama and 19 horse) were scanned in folded transmission (transflectance). Discriminating models (PLS regression) were developed against "dummy" variables, testing different mathematical treatments of the spectra. Best models indentified the species of almost all samples by their meat (reflectance) or meat juice (transflectance) spectra. A few (three of beef and one of llama, for meat samples; one of beef and one of horse, for juice samples) were classified as uncertain. It is concluded that NIRS is an effective tool to recognise meat and meat juice from beef, llama and horses. Copyright © 2011 Elsevier Ltd. All rights reserved.

  9. 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.

  10. 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

  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. 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

  13. Infrared Imaging of Cotton Fiber Bundles Using a Focal Plane Array Detector and a Single Reflectance Accessory

    Directory of Open Access Journals (Sweden)

    Michael Santiago Cintrón

    2016-11-01

    Full Text Available Infrared imaging is gaining attention as a technique used in the examination of cotton fibers. This type of imaging combines spectral analysis with spatial resolution to create visual images that examine sample composition and distribution. Herein, we report on the use of an infrared instrument equipped with a reflection accessory and an array detector system for the examination of cotton fiber bundles. Cotton vibrational spectra and chemical images were acquired by grouping pixels in the detector array. This technique reduced spectral noise and was employed to visualize cell wall development in cotton fibers bundles. Fourier transform infrared spectra reveal band changes in the C–O bending region that matched previous studies. Imaging studies were quick, relied on small amounts of sample and provided a distribution of the cotton fiber cell wall composition. Thus, imaging of cotton bundles with an infrared detector array has potential for use in cotton fiber examinations.

  14. 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.

  15. 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

  16. Reflectance variability of surface coatings reveals characteristic eigenvalue spectra

    Science.gov (United States)

    Medina, José M.; Díaz, José A.; Barros, Rui

    2012-10-01

    We have examined the trial-to-trial variability of the reflectance spectra of surface coatings containing effect pigments. Principal component analysis of reflectances was done at each detection angle separately. A method for classification of principal components is applied based on the eigenvalue spectra. It was found that the eigenvalue spectra follow characteristic power laws and depend on the detection angle. Three different subsets of principal components were examined to separate the relevant spectral features related to the pigments from other noise sources. Reconstruction of the reflectance spectra by taking only the first subset indicated that reflectance variability was higher at near-specular reflection, suggesting a correlation with the trial-to-trial deposition of effect pigments. Reconstruction by using the second subset indicates that variability was higher at short wavelengths. Finally, reconstruction by using only the third subset indicates that reflectance variability was not totally random as a function of the wavelength. The methods employed can be useful in the evaluation of color variability in industrial paint application processes.

  17. VNIR Reflectance and MIR Emissivity Spectra of Ordinary Chondrite Meteorites Under Simulated Asteroid Surface Conditions

    Science.gov (United States)

    Gemma, M.; Shirley, K.; Glotch, T. D.; Ebel, D. S. S.

    2017-12-01

    Recent missions have revealed much about the nature of many Near-Earth asteroids, including the NEAR-Shoemaker target 433 Eros and Hayabusa target 25142 Itokawa. Both asteroids appear to have mineralogy consistent with ordinary chondrite meteorites. Laboratory spectral analysis of well-constrained meteorite samples can be employed as a reference tool to characterize and constrain data from current and future asteroid studies. A sample set of ordinary chondrite meteorites was chosen from the collection at the American Museum of Natural History. Six meteorites, spanning groups H, L, and LL, were prepared at four different size fractions (25-63 μm, 63-90 μm, 90-125 μm, 125-250 μm) in an attempt to mimic regolith known to exist on asteroids such as 433 Eros and 25142 Itokawa. At the Center for Planetary Exploration at Stony Brook University, spectra of the ordinary chondrite material were measured under simulated asteroid surface conditions ( 10-6 mbar, 150 K chamber temperature, low intensity illumination). The samples were used in two experiments: one measuring visible and near-infrared (VNIR) reflectance spectra at a series of temperatures, and the other measuring mid-infrared (MIR) emissivity spectra. The emissivity measurements require accurate simulation of the thermal environment within asteroid regolith, achieved by inducing a thermal gradient within the sample that results in a surface brightness temperature around 323 K (similar to the surface of 25142 Itokawa). Mid-IR emissivity spectra were collected for each sample at a surface temperature of 323 K, and reflectance spectra were collected in increments of 10 K, over the range 283 K to 373 K. Preliminary VNIR spectra show spreads similar to those seen in Hinrichs and Lucey (2002). Preliminary MIR emissivity spectra suggest that under asteroid surface conditions, the position of the Christiansen feature shifts to shorter wavelengths and emissivity is lower in the Reststrahlen bands when compared to

  18. 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.

  19. 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.

  20. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: extending the predictions to different years and different sites

    Science.gov (United States)

    Reggente, Matteo; Dillner, Ann M.; Takahama, Satoshi

    2016-02-01

    Organic carbon (OC) and elemental carbon (EC) are major components of atmospheric particulate matter (PM), which has been associated with increased morbidity and mortality, climate change, and reduced visibility. Typically OC and EC concentrations are measured using thermal-optical methods such as thermal-optical reflectance (TOR) from samples collected on quartz filters. In this work, we estimate TOR OC and EC using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE Teflon) filters using partial least square regression (PLSR) calibrated to TOR OC and EC measurements for a wide range of samples. The proposed method can be integrated with analysis of routinely collected PTFE filter samples that, in addition to OC and EC concentrations, can concurrently provide information regarding the functional group composition of the organic aerosol. We have used the FT-IR absorbance spectra and TOR OC and EC concentrations collected in the Interagency Monitoring of PROtected Visual Environments (IMPROVE) network (USA). We used 526 samples collected in 2011 at seven sites to calibrate the models, and more than 2000 samples collected in 2013 at 17 sites to test the models. Samples from six sites are present both in the calibration and test sets. The calibrations produce accurate predictions both for samples collected at the same six sites present in the calibration set (R2 = 0.97 and R2 = 0.95 for OC and EC respectively), and for samples from 9 of the 11 sites not included in the calibration set (R2 = 0.96 and R2 = 0.91 for OC and EC respectively). Samples collected at the other two sites require a different calibration model to achieve accurate predictions. We also propose a method to anticipate the prediction error; we calculate the squared Mahalanobis distance in the feature space (scores determined by PLSR) between new spectra and spectra in the calibration set. The squared Mahalanobis distance provides a crude method for assessing the

  1. 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.

  2. 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)

  3. 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.

  4. Infrared spectral reflectances of asteroid surfaces

    Science.gov (United States)

    Larson, H. P.; Veeder, G. J.

    1979-01-01

    This review compares the types of compositional information produced by three complementary techniques used in infrared observations of asteroid surfaces: broadband JHKL photometry, narrow band photometry, and multiplex spectroscopy. The high information content of these infrared observations permits definitive interpretations of asteroid surface compositions in terms of the major meteoritic minerals (olivine, pyroxene, plagioclase feldspar, hydrous silicates, and metallic Ni-Fe). These studies emphasize the individuality of asteroid surface compositions, the inadequacy of simple comparisons with spectra of meteorites, and the need to coordinate spectral measurements of all types to optimize diagnostic capabilities.

  5. Application of linear discriminant analysis and Attenuated Total Reflectance Fourier Transform Infrared microspectroscopy for diagnosis of colon cancer.

    Science.gov (United States)

    Khanmohammadi, Mohammadreza; Bagheri Garmarudi, Amir; Samani, Simin; Ghasemi, Keyvan; Ashuri, Ahmad

    2011-06-01

    Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) microspectroscopy was applied for detection of colon cancer according to the spectral features of colon tissues. Supervised classification models can be trained to identify the tissue type based on the spectroscopic fingerprint. A total of 78 colon tissues were used in spectroscopy studies. Major spectral differences were observed in 1,740-900 cm(-1) spectral region. Several chemometric methods such as analysis of variance (ANOVA), cluster analysis (CA) and linear discriminate analysis (LDA) were applied for classification of IR spectra. Utilizing the chemometric techniques, clear and reproducible differences were observed between the spectra of normal and cancer cases, suggesting that infrared microspectroscopy in conjunction with spectral data processing would be useful for diagnostic classification. Using LDA technique, the spectra were classified into cancer and normal tissue classes with an accuracy of 95.8%. The sensitivity and specificity was 100 and 93.1%, respectively.

  6. 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.

  7. 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.

  8. CVD molybdenum films of high infrared reflectance

    Energy Technology Data Exchange (ETDEWEB)

    Carver, G. E.

    1979-01-01

    Molybdenum thin films of high infrared reflectance have been deposited by pyrolytic decomposition of molybdenum carbonyl (Mo(CO)/sub 6/), and by hydrogen reduction of molybdenum pentachloride (MoCl/sub 5/). Reflectance values within 0.7% of the reflectance of supersmooth bulk molybdenum have been attained by annealing films of lower reflectance in both reducing and non-reducing atmospheres. All depositions and anneals proceed at atmospheric pressure, facilitating a continuous, flow-through fabrication. These reflectors combine the high temperature stability of molybdenum thin films with the infrared reflectance of a material such as aluminum. Deposition from Mo(CO)/sub 6/ under oxidizing conditions, and subsequent anneal in a reducing atmosphere, results in films that combine high solar absorptance with low thermal emittance. If anti-reflected, black molybdenum films can serve as highly selective single layer photothermal converters. Structural, compositional, and crystallographic properties have been measured after both deposition and anneal.

  9. 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

  10. 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.

  11. 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.

  12. Development of paints with infrared radiation reflective properties

    Directory of Open Access Journals (Sweden)

    Eliane Coser

    2015-06-01

    Full Text Available AbstractLarge buildings situated in hot regions of the Globe need to be agreeable to their residents. Air conditioning is extensively used to make these buildings comfortable, with consequent energy consumption. Absorption of solar visible and infrared radiations are responsible for heating objects on the surface of the Earth, including houses and buildings. To avoid excessive energy consumption, it is possible to use coatings formulated with special pigments that are able to reflect the radiation in the near- infrared, NIR, spectrum. To evaluate this phenomenon an experimental study about the reflectivity of paints containing infrared-reflective pigments has been made. By irradiating with an IR source and by measuring the surface temperatures of the samples we evaluated: color according to ASTM D 2244-14, UV/VIS/NIR reflectance according to ASTM E 903-12 and thermal performance. Additionally, the spectral reflectance and the IR emittance were measured and the solar reflectance of the samples were calculated. The results showed that plates coated with paints containing IR-reflecting pigments displayed lower air temperature on the opposite side as compared to conventional coatings, indicating that they can be effective to reflect NIR and decrease the temperature of buildings when used in roofs and walls.

  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. 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

  15. Influence of fluctuating strain on exciton reflection spectra

    DEFF Research Database (Denmark)

    Skettrup, Torben

    1982-01-01

    The influence of an internal distribution of strain on the exciton reflection spectra is investigated. The resulting fluctuating optical constants give rise to a fluctuating phase of reflectivity. The standard deviation σ of these phase fluctuations is the quantity which can be observed...... to derive the dependence of the phase of reflectivity on the direction of the fluctuating optical axis. The results obtained for σ are compared with the experimental depolarization spectra of ZnO. The only fitting parameter is the common standard deviation of the strain components. It is found......, for example, between crossed polarizers or from ellipsometric measurements. Assuming the phase fluctuations to obey a Gaussian distribution, σ can be expressed in a simple way in terms of the degree of polarization or the depolarization of the reflected light. σ is then derived in terms of the standard...

  16. Principal component analysis for the forensic discrimination of black inkjet inks based on the Vis-NIR fibre optics reflection spectra.

    Science.gov (United States)

    Gál, Lukáš; Oravec, Michal; Gemeiner, Pavol; Čeppan, Michal

    2015-12-01

    Nineteen black inkjet inks of six different brands were examined by fibre optics reflection spectroscopy in Visible and Near Infrared Region (Vis-NIR FORS) directly on paper with a view to achieving good resolution between them. These different inks were tested on nineteen different inkjet printers from three brands. Samples were obtained from prints by reflection probe. Processed reflection spectra in the range 500-1000 nm were used as samples in principal component analysis. Variability between spectra of the same ink obtained from different prints, as well as between spectra of square areas and lines was examined. For both spectra obtained from square areas and lines reference, Principal Component Analysis (PCA) models were created. According to these models, the inkjet inks were divided into clusters. PCA method is able to separate inks containing carbon black as main colorant from the other inks using other colorants. Some spectra were recorded from another piece of printer and used as validation samples. Spectra of validation samples were projected onto reference PCA models. According to position of validation samples in score plots it can be concluded that PCA based on Vis-NIR FORS can reliably differentiate inkjet inks which are included in the reference database. The presented method appears to be a suitable tool for forensic examination of questioned documents containing inkjet inks. Inkjet inks spectra were obtained without extraction or cutting sample with possibility to measure out of the laboratory. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  17. [Near-infrared reflectance spectroscopy predicts protein, moisture and ash in beans].

    Science.gov (United States)

    Gao, Huiyu; Wang, Guodong; Men, Jianhua; Wang, Zhu

    2017-05-01

    To explore the potential of near-infrared reflectance( NIR)spectroscopy to determine macronutrient contents in beans. NIR spectra and analytical measurements of protein, moisture and ash were collected from 70 kinds of beans. Reference methods were used to analyze all the ground beans samples. NIR spectra on intact and ground beans samples were registered. Partial least-squares( PLS)regression models were developed with principal components analysis( PCA) to assign 49 bean accessions to a calibration data set and 21 accessions to an external validation set. For intact beans, the relative predictive determinant( RPD) values for protein and ash( 3. 67 and 3. 97, respectively) were good for screening. RPD value for moisture was only 1. 39, which was not recommended. For ground beans, the RPD values for protein, moisture and ash( 6. 63, 5. 25 and 3. 57, respectively) were good enough for screening. The protein, moisture and ash levels for intact and ground beans were all significantly correlated( P beans with no or easy sample preparation.

  18. 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.

  19. A climatology of visible surface reflectance spectra

    International Nuclear Information System (INIS)

    Zoogman, Peter; Liu, Xiong; Chance, Kelly; Sun, Qingsong; Schaaf, Crystal; Mahr, Tobias; Wagner, Thomas

    2016-01-01

    We present a high spectral resolution climatology of visible surface reflectance as a function of wavelength for use in satellite measurements of ozone and other atmospheric species. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) instrument is planned to measure backscattered solar radiation in the 290–740 nm range, including the ultraviolet and visible Chappuis ozone bands. Observation in the weak Chappuis band takes advantage of the relative transparency of the atmosphere in the visible to achieve sensitivity to near-surface ozone. However, due to the weakness of the ozone absorption features this measurement is more sensitive to errors in visible surface reflectance, which is highly variable. We utilize reflectance measurements of individual plant, man-made, and other surface types to calculate the primary modes of variability of visible surface reflectance at a high spectral resolution, comparable to that of TEMPO (0.6 nm). Using the Moderate-resolution Imaging Spectroradiometer (MODIS) Bidirection Reflectance Distribution Function (BRDF)/albedo product and our derived primary modes we construct a high spatial resolution climatology of wavelength-dependent surface reflectance over all viewing scenes and geometries. The Global Ozone Monitoring Experiment–2 (GOME-2) Lambertian Equivalent Reflectance (LER) product provides complementary information over water and snow scenes. Preliminary results using this approach in multispectral ultraviolet+visible ozone retrievals from the GOME-2 instrument show significant improvement to the fitting residuals over vegetated scenes. - Highlights: • Our goals was visible surface reflectance for satellite trace gas measurements. • Captured the range of surface reflectance spectra through EOF analysis. • Used satellite surface reflectance products for each given scene to anchor EOFs. • Generated a climatology of time/geometry dependent surface reflectance spectra. • Demonstrated potential to

  20. 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.

  1. Reflectance spectra of subarctic lichens

    International Nuclear Information System (INIS)

    Petzold, D.E.; Goward, S.N.

    1988-01-01

    Lichens constitute a major portion of the ground cover of high latitude environments, but little has been reported concerning their in situ solar spectral reflectance properties. Knowledge of these properties is important for the interpretation of remotely sensed observations from high latitude regions, as well as in studies of high latitude ecology and energy balance climatology. The spectral reflectance of common boreal vascular plants is similar to that of vascular plants of the mid latitudes. The dominant lichens, in contrast, display variable reflectance patterns in visible wavelengths. The relative reflectance peak at 0.55 μm, common to green vegetation, is absent or indistinct in spectra of pervasive boreal forest and tundra lichens, despite the presence of chlorophyll in the inner algal cells. Lichens of the dominant genus, Cladina, display strong absorption of ultraviolet energy and short-wavelength blue light relative to their absorption in other visible wavelengths. Since the Cladinae dominate both the surface vegetation in open woodlands of the boreal forest and the low arctic tundra, their unusual spectral reflectance patterns will enable accurate monitoring of the boreal forest-tundra ecotone and detection of its vigor and movement in the future. (author)

  2. Reflectance spectra of subarctic lichens

    Science.gov (United States)

    Petzold, Donald E.; Goward, Samuel N.

    1988-01-01

    Lichens constitute a major portion of the ground cover of high latitude environments, but little has been reported concerning their in situ solar spectral reflectance properties. Knowledge of these properties is important for the interpretation of remotely sensed observations from high latitude regions, as well as in studies of high latitude ecology and energy balance climatology. The spectral reflectance of common boreal vascular plants is similar to that of vascular plants of the midlatitudes. The dominant lichens, in contrast, display variable reflectance patterns in visible wavelengths. The relative reflectance peak at 0.55 microns, common to green vegetation, is absent or indistinct in spectra of pervasive boreal forest and tundra lichens, despite the presence of chlorophyll in the inner algal cells. Lichens of the dominant genus, Cladina, display strong absorption of ultraviolet energy and short-wavelength blue light relative to their absorption in other visible wavelengths. Since the Cladinae dominate both the surface vegetation in open woodlands of the boreal forest and the low arctic tundra, their unusual spectral reflectance patterns will enable accurate monitoring of the boreal forest-tundra ecotone and detection of its vigor and movement in the future.

  3. Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Chen Li [Department of Dynamics at Surfaces, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, Goettingen (Germany); Ueta, Hirokazu; Beck, Rainer D. [Laboratoire de Chimie Physique Moleculaire, Ecole Polytechnique Federale de Lausanne (Switzerland); Bisson, Regis [Aix-Marseille Universite, PIIM, CNRS, UMR 7345, 13397 Marseille (France)

    2013-05-15

    We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic passage with detection of surface-bound reaction products by reflection absorption infrared spectroscopy (RAIRS). RAIRS is a non-invasive infrared spectroscopic detection technique that enables online monitoring of the buildup of reaction products on the target surface during reactant deposition by a molecular beam. The product uptake rate obtained by calibrated RAIRS detection yields the coverage dependent state-resolved reaction probability S({theta}). Furthermore, the infrared absorption spectra of the adsorbed products obtained by the RAIRS technique provide structural information, which help to identify nascent reaction products, investigate reaction pathways, and determine branching ratios for different pathways of a chemisorption reaction. Measurements of the dissociative chemisorption of methane on Pt(111) with this new apparatus are presented to illustrate the utility of RAIRS detection for highly detailed studies of chemical reactions at the gas/surface interface.

  4. 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…

  5. Surface roughness and gloss study of prints: application of specular reflection at near infrared

    International Nuclear Information System (INIS)

    Silfsten, P; Dutta, R; Pääkkönen, P; Peiponen, K-E; Tåg, C-M; Gane, P A C

    2012-01-01

    Absolute reflectance data were measured with a spectrophotometer in the visible and near infrared (NIR) spectral range. The specular reflectance data in the NIR were used for the assessment of the surface roughness of magenta, yellow, cyan and black prints on paper. In addition, surface roughness data obtained from the prints with a mechanical diamond stylus, an optical profiling system and the spectrophotometer are compared with each other. The surface roughness obtained with the aid of the spectrophotometer data suggests a smoother surface than when measured with the diamond stylus and the optical profiling system. The gloss of the prints can be obtained from the absolute specular reflectance spectra in the spectral region of visible light. It is shown that specular reflection data at a fixed wavelength in the NIR are useful also in the interpretation of gloss in the visible spectral range, but using an unconventional grazing angle of incidence. (paper)

  6. 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.

  7. Classification of Fusarium-Infected Korean Hulled Barley Using Near-Infrared Reflectance Spectroscopy and Partial Least Squares Discriminant Analysis

    Directory of Open Access Journals (Sweden)

    Jongguk Lim

    2017-09-01

    Full Text Available The purpose of this study is to use near-infrared reflectance (NIR spectroscopy equipment to nondestructively and rapidly discriminate Fusarium-infected hulled barley. Both normal hulled barley and Fusarium-infected hulled barley were scanned by using a NIR spectrometer with a wavelength range of 1175 to 2170 nm. Multiple mathematical pretreatments were applied to the reflectance spectra obtained for Fusarium discrimination and the multivariate analysis method of partial least squares discriminant analysis (PLS-DA was used for discriminant prediction. The PLS-DA prediction model developed by applying the second-order derivative pretreatment to the reflectance spectra obtained from the side of hulled barley without crease achieved 100% accuracy in discriminating the normal hulled barley and the Fusarium-infected hulled barley. These results demonstrated the feasibility of rapid discrimination of the Fusarium-infected hulled barley by combining multivariate analysis with the NIR spectroscopic technique, which is utilized as a nondestructive detection method.

  8. Hollow optical-fiber based infrared spectroscopy for measurement of blood glucose level by using multi-reflection prism.

    Science.gov (United States)

    Kino, Saiko; Omori, Suguru; Katagiri, Takashi; Matsuura, Yuji

    2016-02-01

    A mid-infrared attenuated total reflection (ATR) spectroscopy system employing hollow optical fibers and a trapezoidal multi-reflection ATR prism has been developed to measure blood glucose levels. Using a multi-reflection prism brought about higher sensitivity, and the flat and wide contact surface of the prism resulted in higher measurement reproducibility. An analysis of in vivo measurements of human inner lip mucosa revealed clear signatures of glucose in the difference spectra between ones taken during the fasting state and ones taken after ingestion of glucose solutions. A calibration plot based on the absorption peak at 1155 cm(-1) that originates from the pyranose ring structure of glucose gave measurement errors less than 20%.

  9. To See the World in a Grain of Sand: Recognizing the Origin of Sand Specimens by Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Multivariate Exploratory Data Analysis

    Science.gov (United States)

    Pezzolo, Alessandra De Lorenzi

    2011-01-01

    The diffuse reflectance infrared Fourier transform (DRIFT) spectra of sand samples exhibit features reflecting their composition. Basic multivariate analysis (MVA) can be used to effectively sort subsets of homogeneous specimens collected from nearby locations, as well as pointing out similarities in composition among sands of different origins.…

  10. Similarity analysis of spectra obtained via reflectance spectrometry in legal medicine.

    Science.gov (United States)

    Belenki, Liudmila; Sterzik, Vera; Bohnert, Michael

    2014-02-01

    In the present study, a series of reflectance spectra of postmortem lividity, pallor, and putrefaction-affected skin for 195 investigated cases in the course of cooling down the corpse has been collected. The reflectance spectrometric measurements were stored together with their respective metadata in a MySQL database. The latter has been managed via a scientific information repository. We propose similarity measures and a criterion of similarity that capture similar spectra recorded at corpse skin. We systematically clustered reflectance spectra from the database as well as their metadata, such as case number, age, sex, skin temperature, duration of cooling, and postmortem time, with respect to the given criterion of similarity. Altogether, more than 500 reflectance spectra have been pairwisely compared. The measures that have been used to compare a pair of reflectance curve samples include the Euclidean distance between curves and the Euclidean distance between derivatives of the functions represented by the reflectance curves at the same wavelengths in the spectral range of visible light between 380 and 750 nm. For each case, using the recorded reflectance curves and the similarity criterion, the postmortem time interval during which a characteristic change in the shape of reflectance spectrum takes place is estimated. The latter is carried out via a software package composed of Java, Python, and MatLab scripts that query the MySQL database. We show that in legal medicine, matching and clustering of reflectance curves obtained by means of reflectance spectrometry with respect to a given criterion of similarity can be used to estimate the postmortem interval.

  11. Infrared reflectance of GaN films grown on Si(001) substrates

    International Nuclear Information System (INIS)

    Zhang, Xiong; Hou, Yong-Tian; Feng, Zhe-Chuan; Chen, Jin-Li

    2001-01-01

    GaN thin films on Si(001) substrates are studied by infrared reflectance (IRR) spectroscopy at room temperature (RT). Variations in the IRR spectral line shape with the microstructure of GaN/Si(011) film are quantitatively explained in terms of a three-component effective medium model. In this model, the nominally undoped GaN film is considered to consist of three elementary components, i.e., single crystalline GaN grains, pores (voids), and inter-granulated materials (amorphous GaN clusters). Such a polycrystalline nature of the GaN/Si(001) films was confirmed by scanning electron microscopy measurements. It was demonstrated that based on the proposed three-component effective medium model, excellent overall simulation of the RT-IRR spectra can be achieved, and the fine structures of the GaN reststrahlen band in the measured RT-IRR spectra can also be interpreted very well. Furthermore, the volume fraction for each component in the GaN/Si(001) film was accurately determined by fitting the experimental RT-IRR spectra with the theoretical simulation. These results indicate that IRR spectroscopy can offer a sensitive and convenient tool to probe the microstructure of GaN films grown on silicon. [copyright] 2001 American Institute of Physics

  12. 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.

  13. 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.

  14. Far-infrared reflection-absorption spectroscopy of amorphous and polycrystalline gallium arsenide films

    International Nuclear Information System (INIS)

    Gregory, J.R.

    1992-01-01

    We have reported far-infrared reflection absorption spectra (30-320CM -1 ) at 30 and 310K for nine films of non-stoichiometric GaAs. The FIRRAS measurements were performed using the grazing incidence FIR double-modulation spectroscopy technique first described by DaCosta and Coleman. The films were fabricated by molecular beam deposition on metallized substrates for two As/Ga molecular beam flux ratios. The films were characterized by depth profilometry, IRAS, XRD, and x-ray microprobe analysis. Film thicknesses ranged from 800 to 5800 angstrom and compositions were 45-50% As for a MB flux ratio of 0.29 and 60-70% As for a ratio of 1.12. FIRRAS measurements were made and characterizations performed for as-deposited films and for 5 hour anneals at 473, 573, 673 and 723 degrees C. Vibrational spectra of the crystallized films were interpreted in terms of the exact reflectivity of a thin dielectric film on a conducting substrate, using a classical Lorentzian dielectric function for the response of the film. Resonances appearing in the open-quote forbidden close-quote region between the TO and LO frequencies were modelled with an effective medium approximation and are interpreted as arising from small-scale surface roughness. The behavior of the amorphous film spectra were examined within two models. The effective force constant model describes the variation of the reflection-absorption maxima with measured crystallite size in terms of the effective vibration frequency of 1-D atomic chains having force constants distributed according to the parameters of the crystalline-to-amorphous relaxation length and the crystalline to amorphous force constant ratio. The dielectric function continuum model uses the relaxation of the crystal momentum selection rule to calculate the reflection-absorption spectrum based on a dielectric function in which the oscillator strength is the normalized product of a constant dipole strength and the smoothed vibrational density of states

  15. Near-infrared reflectance analysis by Gauss-Jordan linear algebra

    International Nuclear Information System (INIS)

    Honigs, D.E.; Freelin, J.M.; Hieftje, G.M.; Hirschfeld, T.B.

    1983-01-01

    Near-infrared reflectance analysis is an analytical technique that uses the near-infrared diffuse reflectance of a sample at several discrete wavelengths to predict the concentration of one or more of the chemical species in that sample. However, because near-infrared bands from solid samples are both abundant and broad, the reflectance at a given wavelength usually contains contributions from several sample components, requiring extensive calculations on overlapped bands. In the present study, these calculations have been performed using an approach similar to that employed in multi-component spectrophotometry, but with Gauss-Jordan linear algebra serving as the computational vehicle. Using this approach, correlations for percent protein in wheat flour and percent benzene in hydrocarbons have been obtained and are evaluated. The advantages of a linear-algebra approach over the common one employing stepwise regression are explored

  16. Analysis of Leucaena mimosine, Acacia tannins and total phenols by near infrared reflectance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, M N.V. [Hyderabad Univ. (India). Dept. of Plant Sciences

    1995-11-01

    The mimosine contents of Leucaena foliage, Acacia tannins and total phenols from leaf, bark and pod were analyzed by a near infrared relectance spectrophotometer (Compscan 3000). A calibration equation (linear summation regression) was developed with near infrared spectral analysis software, using 30 spectra from old and young leaves of Leucaena and 23 spectra from different samples of Acacia. The near infrared analyzer calculated that the percentages of mimosine, total phenols and tannins are closely comparable to laboratory results. (author)

  17. Infrared reflection nebulae in Orion Molecular Cloud

    International Nuclear Information System (INIS)

    Pendleton, Y.; Werner, M.W.; Capps, R.; Lester, D.; Hawaii Univ., Honolulu; Texas Univ., Austin)

    1986-01-01

    New observations of Orion Molecular Cloud 2 have been made from 1 to 100 microns using the NASA Infrared Telescope Facility and the Kuiper Airborne Observatory. An extensive program of polarimetry, photometry, and spectrophotometry has shown that the extended emission regions associated with two of the previously known near-infrared sources, IRS 1 and IRS 4, are infrared reflection nebulae, and that the compact sources IRS 1 and IRS 4 are the main luminosity sources in the cloud. The constraints from the far-infrared observations and an analysis of the scattered light from the IRS 1 nebula show that OMC-2/IRS 1 can be characterized by L of 500 solar luminosities or less and T of roughly 1000 K. The near-infrared albedo of the grains in the IRS 1 nebula is greater than 0.08. 27 references

  18. 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.

  19. 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.

  20. 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

  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. Development of an ultra-compact mid-infrared attenuated total reflectance spectrophotometer

    Science.gov (United States)

    Kim, Dong Soo; Lee, Tae-Ro; Yoon, Gilwon

    2014-07-01

    Mid-infrared spectroscopy has been an important tool widely used for qualitative analysis in various fields. However, portable or personal use is size and cost prohibitive for either Fourier transform infrared or attenuated total reflectance (ATR) spectrophotometers. In this study, we developed an ultra-compact ATR spectrophotometer whose frequency band was 5.5-11.0 μm. We used miniature components, such as a light source fabricated by semiconductor technology, a linear variable filter, and a pyro-electric array detector. There were no moving parts. Optimal design based on two light sources, a zippered configuration of the array detector and ATR optics could produce absorption spectra that might be used for qualitative analysis. A microprocessor synchronized the pulsed light sources and detector, and all the signals were processed digitally. The size was 13.5×8.5×3.5 cm3 and the weight was 300 grams. Due to its low cost, our spectrophotometer can replace many online monitoring devices. Another application could be for a u-healthcare system installed in the bathroom or attached to a smartphone for monitoring substances in body fluids.

  3. DETERMINING REFLECTANCE SPECTRA OF SURFACES AND CLOUDS ON EXOPLANETS

    Energy Technology Data Exchange (ETDEWEB)

    Cowan, Nicolas B.; Strait, Talia E., E-mail: n-cowan@northwestern.edu [Center for Interdisciplinary Exploration and Research in Astrophysics (CIERA), Northwestern University, 2131 Tech Dr., IL 60208 (United States)

    2013-03-01

    Planned missions will spatially resolve temperate terrestrial planets from their host star. Although reflected light from such a planet encodes information about its surface, it has not been shown how to establish surface characteristics of a planet without assuming known surfaces to begin with. We present a reanalysis of disk-integrated, time-resolved, multiband photometry of Earth obtained by the Deep Impact spacecraft as part of the EPOXI Mission of Opportunity. We extract reflectance spectra of clouds, ocean, and land without a priori knowledge of the numbers or colors of these surfaces. We show that the inverse problem of extracting surface spectra from such data is a novel and extreme instance of spectral unmixing, a well-studied problem in remote sensing. Principal component analysis is used to determine an appropriate number of model surfaces with which to interpret the data. Shrink-wrapping a simplex to the color excursions of the planet yields a conservative estimate of the planet's endmember spectra. The resulting surface maps are unphysical, however, requiring negative or larger-than-unity surface coverage at certain locations. Our ''rotational unmixing'' supersedes the endmember analysis by simultaneously solving for the surface spectra and their geographical distributions on the planet, under the assumption of diffuse reflection and known viewing geometry. We use a Markov Chain Monte Carlo to determine best-fit parameters and their uncertainties. The resulting albedo spectra are similar to clouds, ocean, and land seen through a Rayleigh-scattering atmosphere. This study suggests that future direct-imaging efforts could identify and map unknown surfaces and clouds on exoplanets.

  4. 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.

  5. Effects of Space Weathering on Reflectance Spectra of Ureilites: First Studies

    Science.gov (United States)

    Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Takir, D.; Hibbitts, C.; Christoffersen, R.; Fries, M.; Klima, R.; Decker, S.

    2018-01-01

    Ureilites are differentiated meteorites (ultramafic rocks interpreted to be mantle residues) that contain as much carbon as the most carbon-rich carbonaceous chondrites (CCs). Reflectance spectra of ureilites are similar to those of some CCs. Hence, ureilitic asteroids may accidentally be categorized as primitive because their spectra could resemble those of C-complex asteroids, which are thought to be CC-like. We began spectral studies of progressively laser-weathered ureilites with the goals of predicting UV-VIS-IR spectra of ureilitic asteroids, and identifying features that could distinguish differentiated from primitive dark asteroids. Space weathering has not previously been studied for ureilites, and, based on space weathering studies of CCs and other C-rich materials, it could significantly alter their reflectance spectra.

  6. Far-infrared spectroscopic study of CeO2 nanocrystals

    International Nuclear Information System (INIS)

    Popović, Z. V.; Grujić-Brojčin, M.; Paunović, N.; Radonjić, M. M.; Araújo, V. D.; Bernardi, M. I. B.; Lima, M. M. de; Cantarero, A.

    2015-01-01

    We present the far-infrared reflectivity spectra of 5 nm-sized pure and copper-doped Ce 1−x Cu x O 2−y (x = 0; 0.01 and 0.10) nanocrystals measured at room temperature in the 50–650 cm −1 spectral range. Reflectivity spectra were analyzed using the factorized form of the dielectric function, which includes the phonon and the free carriers contribution. Four oscillators with TO energies of approximately 135, 280, 370, and 490 cm −1 were included in the fitting procedure. These oscillators represent local maxima of the CeO 2 phonon density of states, which is also calculated using the density functional theory. The lowest energy oscillator represents TA(L)/TA(X) phonon states, which become infrared-active E u modes at the L and X points of the Brillouin zone (BZ). The second oscillator originates from TO(Γ) phonon states. The oscillator at ∼400 cm −1 originates from Raman mode phonon states, which at the L point of BZ also becomes infrared-active E u mode. The last oscillator describes phonons with dominantly LO(Γ) infrared mode character. The appearance of phonon density of states related oscillators, instead of single F 2u infrared-active mode in the far-infrared reflectivity spectra, is a consequence of the nanosized dimension of the CeO 2 particles. The best fit spectra are obtained using the generalized Bruggeman model for inhomogeneous media, which takes into account the nanocrystal volume fraction and the pore shape

  7. Far-infrared spectroscopic study of CeO2 nanocrystals

    Science.gov (United States)

    Popović, Z. V.; Grujić-Brojčin, M.; Paunović, N.; Radonjić, M. M.; Araújo, V. D.; Bernardi, M. I. B.; de Lima, M. M.; Cantarero, A.

    2015-01-01

    We present the far-infrared reflectivity spectra of 5 nm-sized pure and copper-doped Ce1- x Cu x O2- y ( x = 0; 0.01 and 0.10) nanocrystals measured at room temperature in the 50-650 cm-1 spectral range. Reflectivity spectra were analyzed using the factorized form of the dielectric function, which includes the phonon and the free carriers contribution. Four oscillators with TO energies of approximately 135, 280, 370, and 490 cm-1 were included in the fitting procedure. These oscillators represent local maxima of the CeO2 phonon density of states, which is also calculated using the density functional theory. The lowest energy oscillator represents TA(L)/TA(X) phonon states, which become infrared-active E u modes at the L and X points of the Brillouin zone (BZ). The second oscillator originates from TO(Γ) phonon states. The oscillator at 400 cm-1 originates from Raman mode phonon states, which at the L point of BZ also becomes infrared-active E u mode. The last oscillator describes phonons with dominantly LO(Γ) infrared mode character. The appearance of phonon density of states related oscillators, instead of single F 2uinfrared-active mode in the far-infrared reflectivity spectra, is a consequence of the nanosized dimension of the CeO2 particles. The best fit spectra are obtained using the generalized Bruggeman model for inhomogeneous media, which takes into account the nanocrystal volume fraction and the pore shape.

  8. Effect of silver doping on infrared reflectance and Tc of superconducting GdBa2Cu(1 - x)3Ag3xO7

    International Nuclear Information System (INIS)

    Memon, A.; Khan, M.N.; Al-Dallal, S.; Tanner, D.B.; Porter, C.D.

    1990-01-01

    This paper reports on infrared reflectance of GdBa 2 Cu(1 - x) 3 Ag 3x O 7 ceramic superconductor with the composition of x = 0.025 and 0.05 performed in the frequency range of 100--5000 cm -1 . All the infrared active phonon modes allowed by the selection rules were observed in the reflection spectra of these compounds. The optical conductivity as calculated from K--K analysis further confirms the existence of these optical phonons. Besides the increase of the reflectivity in the silver doped samples, an extra phonon mode is observed, which is normally not seen at room temperature reflectance of GdBa 2 Cu 3 O 7 compounds. The four probe resistivity measurement show zero resistance at 88 K for x = 0, and 78 K for x = 0.025 in GdBa 2 Cu(1 - x) 3 Ag 3x O 7 compound

  9. 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.)

  10. 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

  11. Reflective all-sky thermal infrared cloud imager.

    Science.gov (United States)

    Redman, Brian J; Shaw, Joseph A; Nugent, Paul W; Clark, R Trevor; Piazzolla, Sabino

    2018-04-30

    A reflective all-sky imaging system has been built using a long-wave infrared microbolometer camera and a reflective metal sphere. This compact system was developed for measuring spatial and temporal patterns of clouds and their optical depth in support of applications including Earth-space optical communications. The camera is mounted to the side of the reflective sphere to leave the zenith sky unobstructed. The resulting geometric distortion is removed through an angular map derived from a combination of checkerboard-target imaging, geometric ray tracing, and sun-location-based alignment. A tape of high-emissivity material on the side of the reflector acts as a reference that is used to estimate and remove thermal emission from the metal sphere. Once a bias that is under continuing study was removed, sky radiance measurements from the all-sky imager in the 8-14 μm wavelength range agreed to within 0.91 W/(m 2 sr) of measurements from a previously calibrated, lens-based infrared cloud imager over its 110° field of view.

  12. Infrared reflectivity of the solid solutions LaNi1-xFexO3 (0.00≤x≤1.00)

    International Nuclear Information System (INIS)

    Massa, N.E.; Falcon, H.; Salva, H.; Carbonio, R.E.

    1997-01-01

    We report temperature-dependent far- and midinfrared reflectivity spectra of LaNi (1-x) Fe x O 3 solid solutions that span the passage from LaFeO 3 , a room-temperature antiferromagnetic insulator, to LaNiO 3 , a known metal oxide. Light Ni doping creates defects that induce extra bands assigned to electronic transitions within the insulating gap. An incipient Drude term emerges in the reflectivity spectrum of LaNi 0.39 Fe 0.61 O 3 together with subbands that contribute to the electronic background. At these concentrations the dielectric response shows a picture in which the spectral weigh switches over toward far-infrared frequencies while phonon features develop strong antiresonances near longitudinal-optical modes. Further increment of carriers produces phonon screening and the development of a reflectivity tail that extends beyond 1 eV. We assign extra-non-Drude terms in the 700 endash 4000cm -1 frequency region to transitions due to intrinsic defects. While the increment in reflectivity at far-infrared frequencies is evident for Fe concentrations well above the insulator-metal transition (x∼0.30), the spectral features of a metal oxide, with phonons mostly screened, are found for x=0.23. These metallic spectra show an absorption dip at ∼650cm -1 that is traced to the perovskite symmetric stretching longitudinal mode. Electron-phonon interactions are thus present in solid solutions even when the numbers of effective carriers are those of a metal. This characterization is also supported by the observation of weak reflectivity dips in LaNiO 3 that have a direct correspondence to longitudinal-optical mode frequencies of the insulating phases of our series. We infer that strong electron-phonon interactions play a role in the conductivity of those solid solutions and are likely related to polaron formation and carrier phonon-assisted hopping motion. (Abstract Truncated)

  13. Using mid-Infrared External Reflectance Spectroscopy to Distinguish Between Different Commercially Produced Poly[Methyl MethAcrylate] (PMMA) Samples - A Null Result

    Science.gov (United States)

    Fajardo, Mario; Neel, Christopher; Lacina, David

    2017-06-01

    We report (null) results of experiments testing the hypothesis that mid-infrared (mid-IR) spectroscopy can be used to distinguish samples of poly[methyl methacrylate] (PMMA) obtained from different commercial suppliers. This work was motivated by the desire for a simple non-destructive and non-invasive test for pre-sorting PMMA samples prior to use in shock and high-strain-rate experiments, where PMMA is commonly used as a standard material. We discuss: our choice of mid-IR external reflectance spectroscopy, our approach to recording reflectance spectra at near-normal (θ = 0 + / - 5 degree) incidence and for extracting the wavelength-weighted absorption spectrum from the raw reflectance data via a Kramers-Krönig analysis. We employ extensive signal, which necessitates adopting a special experimental protocol to mitigate the effects of instrumental drift. Finally, we report spectra of three PMMA samples with different commercial pedigrees, and show that they are virtually identical (+ / - 1 % error, 95% confidence); obviating the use of mid-IR reflectance spectroscopy to tell the samples apart.

  14. Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory

    Directory of Open Access Journals (Sweden)

    Shengyun Dai

    2018-05-01

    Full Text Available Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS models of harpagoside. Data showed that the particle size distribution of 125–150 μm for Radix Scrophulariae exhibited the best prediction ability with Rpre2 = 0.9513, RMSEP = 0.1029 mg·g−1, and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90–180 μm exhibited the best prediction ability with Rpre2 = 0.8919, RMSEP = 0.1632 mg·g−1, and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent and scatter coefficient s (particle size-dependent. The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was >4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90–180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model.

  15. Infrared reflectance as a diagnostic adjunct for subclinical commotio retinae

    Directory of Open Access Journals (Sweden)

    Nicholas H Andrew

    2014-01-01

    Full Text Available Commotio retinae (CR is an outer retinal disorder following blunt trauma to the eye. Histologically it is characterized by disruption of the photoreceptor outer segments (OS, typically without injury to other retinal layers. Using spectral-domain optical coherence tomography (OCT the condition is visible as hyper-reflectivity of the OS. Most cases of CR are associated with transient grey-white discoloration of the retina and are easily diagnosed clinically, but there have been reports of OCT-confirmed CR without retinal discoloration. It is likely that this subclinical variant of CR is under-recognized as the OCT features of CR are subtle. Here, we report a case of OCT-confirmed subclinical CR that demonstrated prominent infrared hypo-reflectance, using the infrared protocol of the SPECTRALIS® OCT, Heidelberg Engineering. This case suggests that infrared reflectance may have a role in diagnosing cases of subclinical CR.

  16. Infrared Reflectance Analysis of Epitaxial n-Type Doped GaN Layers Grown on Sapphire.

    Science.gov (United States)

    Tsykaniuk, Bogdan I; Nikolenko, Andrii S; Strelchuk, Viktor V; Naseka, Viktor M; Mazur, Yuriy I; Ware, Morgan E; DeCuir, Eric A; Sadovyi, Bogdan; Weyher, Jan L; Jakiela, Rafal; Salamo, Gregory J; Belyaev, Alexander E

    2017-12-01

    Infrared (IR) reflectance spectroscopy is applied to study Si-doped multilayer n + /n 0 /n + -GaN structure grown on GaN buffer with GaN-template/sapphire substrate. Analysis of the investigated structure by photo-etching, SEM, and SIMS methods showed the existence of the additional layer with the drastic difference in Si and O doping levels and located between the epitaxial GaN buffer and template. Simulation of the experimental reflectivity spectra was performed in a wide frequency range. It is shown that the modeling of IR reflectance spectrum using 2 × 2 transfer matrix method and including into analysis the additional layer make it possible to obtain the best fitting of the experimental spectrum, which follows in the evaluation of GaN layer thicknesses which are in good agreement with the SEM and SIMS data. Spectral dependence of plasmon-LO-phonon coupled modes for each GaN layer is obtained from the spectral dependence of dielectric of Si doping impurity, which is attributed to compensation effects by the acceptor states.

  17. Monte Carlo simulation of reflection spectra of random multilayer media strongly scattering and absorbing light

    International Nuclear Information System (INIS)

    Meglinskii, I V

    2001-01-01

    The reflection spectra of a multilayer random medium - the human skin - strongly scattering and absorbing light are numerically simulated. The propagation of light in the medium and the absorption spectra are simulated by the stochastic Monte Carlo method, which combines schemes for calculations of real photon trajectories and the statistical weight method. The model takes into account the inhomogeneous spatial distribution of blood vessels, water, and melanin, the degree of blood oxygenation, and the hematocrit index. The attenuation of the incident radiation caused by reflection and refraction at Fresnel boundaries of layers inside the medium is also considered. The simulated reflection spectra are compared with the experimental reflection spectra of the human skin. It is shown that a set of parameters that was used to describe the optical properties of skin layers and their possible variations, despite being far from complete, is nevertheless sufficient for the simulation of the reflection spectra of the human skin and their quantitative analysis. (laser applications and other topics in quantum electronics)

  18. Interlayer interactions in absorption and reflection spectra of bismuth HTSC crystals

    International Nuclear Information System (INIS)

    Kruchinin, S.P.; Yaremko, A.M.

    1992-01-01

    The HTSC reflection and absorption optic spectra peculiarities are analysed in the paper on the basis of bismuth and thallium. The approach suggested takes into account the complex character of crystals structure, possible localization of excitations in the isolated layers and further excitations exchange due to the interlayer interaction between cuprate (Cu O) and quasi-degenerate bismuth layers (Bi O/3pO). The expressions for the excitation and intensity energies of the corresponding transitions are obtained. It is shown that only part of excitations whose number is determined by the number of layers in the unit cell will be manifest in optical reflection and absorption spectra. The experimental results on spectral dependence of crystal reflection coefficients are analysed

  19. 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)

  20. Applicability of a Diffuse Reflectance Infrared Fourier Transform handheld spectrometer to perform in situ analyses on Cultural Heritage materials.

    Science.gov (United States)

    Arrizabalaga, Iker; Gómez-Laserna, Olivia; Aramendia, Julene; Arana, Gorka; Madariaga, Juan Manuel

    2014-08-14

    This work studies the applicability of a Diffuse Reflectance Infrared Fourier Transform handheld device to perform in situ analyses on Cultural Heritage assets. This portable diffuse reflectance spectrometer has been used to characterise and diagnose the conservation state of (a) building materials of the Guevara Palace (15th century, Segura, Basque Country, Spain) and (b) different 19th century wallpapers manufactured by the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) and by the well known Dufour and Leroy manufacturers (Paris, France), all of them belonging to the Torre de los Varona Castle (Villanañe, Basque Country, Spain). In all cases, in situ measurements were carried out and also a few samples were collected and measured in the laboratory by diffuse reflectance spectroscopy (DRIFT) in order to validate the information obtained by the handheld instrument. In the analyses performed in situ, distortions in the diffuse reflectance spectra can be observed due to the presence of specular reflection, showing the inverted bands caused by the Reststrahlen effect, in particular on those IR bands with the highest absorption coefficients. This paper concludes that the results obtained in situ by a diffuse reflectance handheld device are comparable to those obtained with laboratory diffuse reflectance spectroscopy equipment and proposes a few guidelines to acquire good spectra in the field, minimising the influence caused by the specular reflection. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Influence of composition and roughness on the pigment mapping of paintings using mid-infrared fiberoptics reflectance spectroscopy (mid-IR FORS) and multivariate calibration.

    Science.gov (United States)

    Sessa, Clarimma; Bagán, Héctor; García, Jose Francisco

    2014-10-01

    Mid-infrared fiberoptics reflectance spectroscopy (mid-IR FORS) is a very interesting technique for artwork characterization purposes. However, the fact that the spectra obtained are a mixture of surface (specular) and volume (diffuse) reflection is a significant drawback. The physical and chemical features of the artwork surface may produce distortions in the spectra that hinder comparison with reference databases acquired in transmission mode. Several studies attempted to understand the influence of the different variables and propose procedures to improve the interpretation of the spectra. This article is focused on the application of mid-IR FORS and multivariate calibration to the analysis of easel paintings. The objectives are the evaluation of the influence of the surface roughness on the spectra, the influence of the matrix composition for the classification of unknown spectra, and the capability of obtaining pigment composition mappings. A first evaluation of a fast procedure for spectra management and pigment discrimination is discussed. The results demonstrate the capability of multivariate methods, principal component analysis (PCA), and partial least squares discrimination analysis (PLS-DA), to model the distortions of the reflectance spectra and to delimitate and discriminate areas of uniform composition. The roughness of the painting surface is found to be an important factor affecting the shape and relative intensity of the spectra. A mapping of the major pigments of a painting is possible using mid-IR FORS and PLS-DA when the calibration set is a palette that includes the potential pigments present in the artwork mixed with the appropriate binder and that shows the different paint textures.

  2. 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).

  3. 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

  4. 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.

  5. Far-infrared spectroscopic study of CeO{sub 2} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Popović, Z. V., E-mail: zoran.popovic@ipb.ac.rs; Grujić-Brojčin, M.; Paunović, N. [University of Belgrade, Center for Solid State Physics and New Materials, Institute of Physics (Serbia); Radonjić, M. M. [University of Belgrade, Scientific Computing Laboratory, Institute of Physics Belgrade (Serbia); Araújo, V. D.; Bernardi, M. I. B. [Universidade de São Paulo-USP, Instituto de Fisica (Brazil); Lima, M. M. de; Cantarero, A. [Universidad de Valencia, Instituto de Ciencia de Los Materiales (Spain)

    2015-01-15

    We present the far-infrared reflectivity spectra of 5 nm-sized pure and copper-doped Ce{sub 1−x}Cu{sub x}O{sub 2−y} (x = 0; 0.01 and 0.10) nanocrystals measured at room temperature in the 50–650 cm{sup −1} spectral range. Reflectivity spectra were analyzed using the factorized form of the dielectric function, which includes the phonon and the free carriers contribution. Four oscillators with TO energies of approximately 135, 280, 370, and 490 cm{sup −1} were included in the fitting procedure. These oscillators represent local maxima of the CeO{sub 2} phonon density of states, which is also calculated using the density functional theory. The lowest energy oscillator represents TA(L)/TA(X) phonon states, which become infrared-active E{sub u} modes at the L and X points of the Brillouin zone (BZ). The second oscillator originates from TO(Γ) phonon states. The oscillator at ∼400 cm{sup −1} originates from Raman mode phonon states, which at the L point of BZ also becomes infrared-active E{sub u} mode. The last oscillator describes phonons with dominantly LO(Γ) infrared mode character. The appearance of phonon density of states related oscillators, instead of single F{sub 2u}infrared-active mode in the far-infrared reflectivity spectra, is a consequence of the nanosized dimension of the CeO{sub 2} particles. The best fit spectra are obtained using the generalized Bruggeman model for inhomogeneous media, which takes into account the nanocrystal volume fraction and the pore shape.

  6. Attenuated Total Reflection Mid-Infrared (ATR-MIR) Spectroscopy and Chemometrics for the Identification and Classification of Commercial Tannins.

    Science.gov (United States)

    Ricci, Arianna; Parpinello, Giuseppina P; Olejar, Kenneth J; Kilmartin, Paul A; Versari, Andrea

    2015-11-01

    Attenuated total reflection Fourier transform infrared (FT-IR) spectroscopy was used to characterize 40 commercial tannins, including condensed and hydrolyzable chemical classes, provided as powder extracts from suppliers. Spectral data were processed to detect typical molecular vibrations of tannins bearing different chemical groups and of varying botanical origin (univariate qualitative analysis). The mid-infrared region between 4000 and 520 cm(-1) was analyzed, with a particular emphasis on the vibrational modes in the fingerprint region (1800-520 cm(-1)), which provide detailed information about skeletal structures and specific substituents. The region 1800-1500 cm(-1) contained signals due to hydrolyzable structures, while bands due to condensed tannins appeared at 1300-900 cm(-1) and exhibited specific hydroxylation patterns useful to elucidate the structure of the flavonoid monomeric units. The spectra were investigated further using principal component analysis for discriminative purposes, to enhance the ability of infrared spectroscopy in the classification and quality control of commercial dried extracts and to enhance their industrial exploitation.

  7. 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.

  8. 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

  9. 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

  10. Discrimination of the hard keratins animal horn and chelonian shell using attenuated total reflection-infrared spectroscopy.

    Science.gov (United States)

    Biscardi, Brianna; Welsh, Wendy; Kennedy, Anthony

    2012-05-01

    The ability to discriminate between objects manufactured from animal horn and chelonian (turtle, tortoise, or terrapin) shell is important from a cultural and archeological perspective such that it may allow conservators to determine the appropriate treatment and long-term care solution. It would also aid curators in identifying and cataloging items manufactured from these materials. Discrimination and classification is also a valuable tool for those involved in tracking the illegal trade in restricted materials of this nature. Attenuated total reflection infrared (ATR-IR) spectroscopy, using a single reflection diamond internal reflection element (IRE), coupled with discrimination analysis was used to analyze a total of thirty-nine samples (29 calibration samples, 10 validation samples). A discrimination analysis model was constructed using Mahalanobis distances to classify spectra into one of two classes. The model was then subsequently used to successfully classify all validation samples and correctly identify them as animal horn or chelonian shell based on second-derivative spectra of the amide I and II regions. This technique requires minimal to no sample preparation and may be used to nondestructively identify very small samples successfully without performing detailed secondary structural curve-fitting routines. This model should be a valuable resource to museums, conservators, and wildlife management programs for rapidly and reliably discriminating between animal horn and chelonian shell.

  11. 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.

  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. Polarized infrared reflectance study of free standing cubic GaN grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Lee, S.C.; Ng, S.S.; Hassan, H. Abu; Hassan, Z.; Zainal, N.; Novikov, S.V.; Foxon, C.T.; Kent, A.J.

    2014-01-01

    Optical properties of free standing cubic gallium nitride grown by molecular beam epitaxy system are investigated by a polarized infrared (IR) reflectance technique. A strong reststrahlen band, which reveals the bulk-like optical phonon frequencies, is observed. Meanwhile, continuous oscillation fringes, which indicate the sample consists of two homogeneous layers with different dielectric constants, are observed in the non-reststrahlen region. By obtaining the first derivative of polarized IR reflectance spectra measured at higher angles of incidence, extra phonon resonances are identified at the edges of the reststrahlen band. The observations are verified with the theoretical results simulated based on a multi-oscillator model. - Highlights: • First time experimental studies of IR optical phonons in bulk like, cubic GaN layer. • Detection of extra phonon modes of cubic GaN by polarized IR reflectance technique. • Revelation of IR multiphonon modes of cubic GaN by first derivative numerical method. • Observation of multiphonon modes requires very high angle of incidence. • Resonance splitting effect induced by third phonon mode is a qualitative indicator

  14. 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.

  15. 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...

  16. 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.

  17. 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

  18. 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...

  19. Infrared characterization of strontium titanate thin films

    International Nuclear Information System (INIS)

    Almeida, B.G.; Pietka, A.; Mendes, J.A.

    2004-01-01

    Strontium titanate thin films have been prepared at different oxygen pressures with various post-deposition annealing treatments. The films were deposited by pulsed laser ablation at room temperature on Si(0 0 1) substrates with a silica buffer layer. Infrared reflectance measurements were performed in order to determine relevant film parameters such as layer thicknesses and chemical composition. The infrared reflectance spectra were fitted by using adequate dielectric function forms for each layer. The fitting procedure provided the extraction of the dielectric functions of the strontium titanate film, the silica layer and the substrate. The as-deposited films are found to be amorphous, and their infrared spectra present peaks corresponding to modes with high damping constants. As the annealing time and temperature increases the strontium titanate layer becomes more ordered so that it can be described by its SrTiO 3 bulk mode parameters. Also, the silica layer grows along with the ordering of the strontium titanate film, due to oxidation during annealing

  20. 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...

  1. Influence of earlobe thickness on near infrared spectroscopy

    Science.gov (United States)

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

    2017-03-01

    Near-infrared spectroscopy has been recognized as a potential technology for noninvasive blood glucose sensing. However, the detected spectral signal is unstable mainly because of (1) the weak light absorption of glucose itself within NIR range, (2) the influence of temperature and individual differences of biotissue. Our previous results demonstrated that the synergistic effect of both transmittance and reflectance could enhance the strength of the detection signal. In this talk, we design a set of experiments to analyze the effect of earlobe thickness on Near Infrared spectroscopic measurement by using home-made optical fiber probe within the wavelength of 1000-1600nm. Firstly, we made a MC simulation of single-layer skin model and five-layer skin model to get the diffused transmittance spectra and diffused reflectance spectra under different optaical path lengths. And then we obtain the spectra of the earlobes from different volunteers by the same way. The experimental results showed that with the increase of the thickness,the light intensity of diffused transmittance decreases, and the light intensity of diffused reflectance remaines substantially unchanged.

  2. Pigments which reflect infrared radiation from fire

    Science.gov (United States)

    Berdahl, Paul H.

    1998-01-01

    Conventional paints transmit or absorb most of the intense infrared (IR) radiation emitted by fire, causing them to contribute to the spread of fire. The present invention comprises a fire retardant paint additive that reflects the thermal IR radiation emitted by fire in the 1 to 20 micrometer (.mu.m) wavelength range. The important spectral ranges for fire control are typically about 1 to about 8 .mu.m or, for cool smoky fires, about 2 .mu.m to about 16 .mu.m. The improved inventive coatings reflect adverse electromagnetic energy and slow the spread of fire. Specific IR reflective pigments include titanium dioxide (rutile) and red iron oxide pigments with diameters of about 1 .mu.m to about 2 .mu.m and thin leafing aluminum flake pigments.

  3. Mapping SOC in a river catchment by integrating laboratory spectra wavelength with remote sensing spectra

    DEFF Research Database (Denmark)

    Peng, Yi; Xiong, Xiong; Knadel, Maria

    There is potential to use soil ·-proximal and remote sensing derived spectra concomitantly to develop soil organic carbon (SOC) models. Yet mixing spectral data from different sources and technologies to improve soil models is still in its infancy. The objective of this study was to incorporate...... soil spectral features indicative of SOC from laboratory visible near-infrared reflectance (vis-NlR) spectra and incorporate them with remote sensing (RS) images to improve predictions of top SOC in the Skjem river catchment, Denmark. The secondary objective was to improve prediction results...

  4. Infrared reflection absorption spectroscopy study of radiation-heterogeneous processes in the system of aluminum-hexane

    International Nuclear Information System (INIS)

    Gadzhieva, N.N.; Rimikhanova, A.N.; Garibov, A.A.

    2004-01-01

    Full text: Infrared reflection absorption spectroscopy (IRRAS) was applied to study the regularities of radiation conversion of hexane on the surface of aluminum. The research object was the thin polished aluminum plate by mark of AD-00 with reflection coefficient R=0.8†0.85 in infrared range λ=2.2†15 μ . As adsorbate unsaturated vapors of spectroscopy clear hexane were used. The absorption of hexane (C 2 H 14 ) was being studied manometric at pressures P=(0.1†1.0)·10 2 Pa , what corresponded to monolayer value of 1-10. The samples were irradiated with γ-quanta of 60 Co with D=1.03 Gy·s -1 doze rate. Infrared reflection spectrum when linear-polarized radiation fall on the sample under angle ψ=10 o was measured by spectrophotometer 'Specord 71 JR' in diapason of 4000-650cm -1 at the temperature by mean of special reflecting arrangements. Formation of molecular hydrogen (H 2 ) and other gaseous products of decomposition were controlled by chromotographical and infrared spectroscopical methods. The analysis of hexane infrared absorption spectra after radiation-stimulated adsorption on the surface of aluminum, points out the formation of H-bonded hydrocarbon complex ( ν∼2680cm -1 ) with much loosening of C-H bond (the molecular form of absorption) and the possibility of proceeding dissociative absorption with formation of metal-alkyls (ν∼2880, 2920, 2970 cm -1 ). Probability of the last mentioned process, which proceeds in the most defective centers, increases with increasing of γ-radiation doze. It was established that the radiation processes in hetero system Al-ads.C 6 H 14 accelerate the radiolysis of hexane. At all these the radiation decomposition of hexane in hetero system Al-ads.C 6 H 14 is accompanied by formation the surface hydrides (ν∼1700-2000 cm -1 ), acetylene (ν∼3200-3300 cm -1 ), ethylene (ν∼980 cm -1 ), and also gaseous products of molecular hydrogen decomposition (H 2 ) and hydrocarbons C 1 -C 5 (bands with maxima 770, 790

  5. Analyzing reflectance spectra of human skin in legal medicine

    Science.gov (United States)

    Belenki, Liudmila; Sterzik, Vera; Schulz, Katharina; Bohnert, Michael

    2013-01-01

    Our current research in the framework of an interdisciplinary project focuses on modelling the dynamics of the hemoglobin reoxygenation process in post-mortem human skin by reflectance spectrometry. The observations of reoxygenation of hemoglobin in livores after postmortem exposure to a cold environment relate the reoxygenation to the commonly known phenomenon that the color impression of livores changes from livid to pink under low ambient temperatures. We analyze the spectra with respect to a physical model describing the optical properties of human skin, discuss the dynamics of the reoxygenation, and propose a phenomenological model for reoxygenation. For additional characterization of the reflectance spectra, the curvature of the local minimum and maximum in the investigated spectral range is considered. There is a strong correlation between the curvature of specra at a wavelength of 560 nm and the concentration of O2-Hb. The analysis is carried out via C programs, as well as MySQL database queries in Java EE, JDBC, Matlab, and Python.

  6. X-ray Reflected Spectra from Accretion Disk Models. III. A Complete Grid of Ionized Reflection Calculations

    Science.gov (United States)

    Garcia, J.; Dauser, T.; Reynolds, C. S.; Kallman, T. R.; McClintock, J. E.; Wilms, J.; Ekmann, W.

    2013-01-01

    We present a new and complete library of synthetic spectra for modeling the component of emission that is reflected from an illuminated accretion disk. The spectra were computed using an updated version of our code xillver that incorporates new routines and a richer atomic data base. We offer in the form of a table model an extensive grid of reflection models that cover a wide range of parameters. Each individual model is characterized by the photon index Gamma of the illuminating radiation, the ionization parameter zeta at the surface of the disk (i.e., the ratio of the X-ray flux to the gas density), and the iron abundance A(sub Fe) relative to the solar value. The ranges of the parameters covered are: 1.2 <= Gamma <= 3.4, 1 <= zeta <= 104, and 0.5 <= A(sub Fe) <= 10. These ranges capture the physical conditions typically inferred from observations of active galactic nuclei, and also stellar-mass black holes in the hard state. This library is intended for use when the thermal disk flux is faint compared to the incident power-law flux. The models are expected to provide an accurate description of the Fe K emission line, which is the crucial spectral feature used to measure black hole spin. A total of 720 reflection spectra are provided in a single FITS file suitable for the analysis of X-ray observations via the atable model in xspec. Detailed comparisons with previous reflection models illustrate the improvements incorporated in this version of xillver.

  7. 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.

  8. 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

  9. Characterization of superconducting thin films by infrared reflection

    International Nuclear Information System (INIS)

    Gervais, F.

    1988-01-01

    Infrared reflectivity spectroscopy is shown to be a powerful tool to characterize the new high-Tc oxide superconductors since it gives information about the superconducting gap, phonons, plasmon and possibly low-energy electronic excitations such as excitons, information relevant to understand the mechanism of superconductivity [fr

  10. Evaluation of apparent viscosity of Para rubber latex by diffuse reflection near-infrared spectroscopy.

    Science.gov (United States)

    Sirisomboon, Panmanas; Chowbankrang, Rawiphan; Williams, Phil

    2012-05-01

    Near-infrared spectroscopy in diffuse reflection mode was used to evaluate the apparent viscosity of Para rubber field latex and concentrated latex over the wavelength range of 1100 to 2500 nm, using partial least square regression (PLSR). The model with ten principal components (PCs) developed using the raw spectra accurately predicted the apparent viscosity with correlation coefficient (r), standard error of prediction (SEP), and bias of 0.974, 8.6 cP, and -0.4 cP, respectively. The ratio of the SEP to the standard deviation (RPD) and the ratio of the SEP to the range (RER) for the prediction were 4.4 and 16.7, respectively. Therefore, the model can be used for measurement of the apparent viscosity of field latex and concentrated latex in quality assurance and process control in the factory.

  11. 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.

  12. Influence of probe pressure on diffuse reflectance spectra of human skin measured in vivo

    Science.gov (United States)

    Popov, Alexey P.; Bykov, Alexander V.; Meglinski, Igor V.

    2017-11-01

    Mechanical pressure superficially applied on the human skin surface by a fiber-optic probe influences the spatial distribution of blood within the cutaneous tissues. Upon gradual load of weight on the probe, a stepwise increase in the skin reflectance spectra is observed. The decrease in the load follows the similar inverse staircase-like tendency. The observed stepwise reflectance spectra changes are due to, respectively, sequential extrusion of blood from the topical cutaneous vascular beds and their filling afterward. The obtained results are confirmed by Monte Carlo modeling. This implies that pressure-induced influence during the human skin diffuse reflectance spectra measurements in vivo should be taken into consideration, in particular, in the rapidly developing area of wearable gadgets for real-time monitoring of various human body parameters.

  13. Quantification of SOC and Clay Content Using Visible Near-Infrared Reflectance–Mid-Infrared Reflectance Spectroscopy With Jack-Knifing Partial Least Squares Regression

    DEFF Research Database (Denmark)

    Peng, Yi; Knadel, Maria; Gislum, René

    2014-01-01

    A total of 125 soil samples were collected from a Danish field varying in soil texture from sandy to loamy. Visible near-infrared reflectance (Vis-NIR) and mid-infrared reflectance (MIR) spectroscopy combined with chemometric methods were used to predict soil organic carbon (SOC) and clay content...

  14. Reflectance Spectra Diversity of Silica-Rich Materials: Sensitivity to Environment and Implications for Detections on Mars

    Science.gov (United States)

    Rice, M. S.; Cloutis, E. A.; Bell, J. F., III; Bish, D. L.; Horgan, B. H.; Mertzman, S. A.; Craig, M. A.; Renault, R. W.; Gautason, B.; Mountain, B.

    2013-01-01

    Hydrated silica-rich materials have recently been discovered on the surface of Mars by the Mars Exploration Rover (MER) Spirit, the Mars Reconnaissance Orbiter (MRO) Compact Reconnaissance Imaging Spectrometer for Mars (CRISM), and the Mars Express Observatoire pour la Mineralogie, l'Eau, les Glaces, et l'Activite'(OMEGA) in several locations. Having been interpreted as hydrothermal deposits and aqueous alteration products, these materials have important implications for the history of water on the martian surface. Spectral detections of these materials in visible to near infrared (Vis NIR) wavelengths have been based on a H2O absorption feature in the 934-1009 nm region seen with Spirit s Pancam instrument, and on SiOH absorption features in the 2.21-2.26 micron range seen with CRISM. Our work aims to determine how the spectral reflectance properties of silica-rich materials in Vis NIR wavelengths vary as a function of environmental conditions and formation. Here we present laboratory reflectance spectra of a diverse suite of silica-rich materials (chert, opal, quartz, natural sinters and synthetic silica) under a range of grain sizes and temperature, pressure, and humidity conditions. We find that the H2O content and form of H2O/OH present in silica-rich materials can have significant effects on their Vis NIR spectra. Our main findings are that the position of the approx.1.4 microns OH feature and the symmetry of the approx.1.9 microns feature can be used to discern between various forms of silica-rich materials, and that the ratio of the approx.2.2 microns (SiOH) and approx.1.9 microns (H2O) band depths can aid in distinguishing between silica phases (opal-A vs. opal-CT) and formation conditions (low vs. high temperature). In a case study of hydrated silica outcrops in Valles Marineris, we show that careful application of a modified version of these spectral parameters to orbital near-infrared spectra (e.g., from CRISM and OMEGA) can aid in characterizing the

  15. 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

  16. Sensing cocaine in saliva with attenuated total reflection infrared (ATR-IR) spectroscopy combined with a one-step extraction method

    Science.gov (United States)

    Hans, Kerstin M.-C.; Gianella, Michele; Sigrist, Markus W.

    2012-03-01

    On-site drug tests have gained importance, e.g., for protecting the society from impaired drivers. Since today's drug tests are majorly only positive/negative, there is a great need for a reliable, portable and preferentially quantitative drug test. In the project IrSens we aim to bridge this gap with the development of an optical sensor platform based on infrared spectroscopy and focus on cocaine detection in saliva. We combine a one-step extraction method, a sample drying technique and infrared attenuated total reflection (ATR) spectroscopy. As a first step we have developed an extraction technique that allows us to extract cocaine from saliva to an almost infrared-transparent solvent and to record ATR spectra with a commercially available Fourier Transform-infrared spectrometer. To the best of our knowledge this is the first time that such a simple and easy-to-use one-step extraction method is used to transfer cocaine from saliva into an organic solvent and detect it quantitatively. With this new method we are able to reach a current limit of detection around 10 μg/ml. This new extraction method could also be applied to waste water monitoring and controlling caffeine content in beverages.

  17. 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

  18. 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.

  19. Quantitative interpretations of Visible-NIR reflectance spectra of blood.

    Science.gov (United States)

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

    2008-10-27

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

  20. Determination of oxygen content and carbonate impurity in YBa2Cu3O7-x by diffuse reflectance infrared spectroscopy

    International Nuclear Information System (INIS)

    Merzbacher, C.I.; Bonner, B.P.

    1991-01-01

    Samples of YBa 2 Cu 3 O 7-x with x ranging from ∼0 to 0.65 have been analyzed by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) in the midinfrared region (400--6000 cm -1 ). Spectral line shapes vary gradually as a function of oxygen stoichiometry, and the reflectance at 400 and 1000 cm -1 decreases linearly with decreasing oxygen content. Spectra of samples that were incompletely synthesized or exposed to a 4% CO 2 atmosphere at 650 degree C clearly indicated the presence of carbonate. DRIFTS is therefore a quick, nondestructive method for determining oxygen content in YBa 2 Cu 3 O 7-x powders, and for detecting carbonate species due to synthesis error or reaction with CO 2 -bearing atmosphere

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

    Science.gov (United States)

    Kokaly, Raymond F.; Skidmore, Andrew K

    2015-01-01

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

  2. 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.

  3. Measurement of the infrared optical constants for spectral modeling: n and k values for (NH4)2SO4 via single-angle reflectance and ellipsometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Blake, Thomas A.; Brauer, Carolyn S.; Kelly-Gorham, Molly Rose K.; Burton, Sarah D.; Bliss, Mary; Myers, Tanya L.; Johnson, Timothy J.; Tiwald, Thomas E.

    2017-05-05

    The optical constants n and k can be used to model infrared spectra, including refraction, absorption, reflectance, and emissivity, but obtaining reliable values for solid materials (pure or otherwise) presents a challenge: In the past, the best results for n and k have been obtained from bulk, homogeneous materials, free of defects. That is, materials where the Fresnel equations are operant since there is no light scattering. Since it is often not possible to obtain a pure macroscopic (crystalline) material, it may be possible to press the material into a (uniform, void-free) disk. We have recently been able to do this with ammonium sulfate powder and then measured the n & k values via two independent methods: 1) Ellipsometry - which measures the changes in amplitude and phase of light reflected from the material of interest as a function of wavelength and angle of incidence, and 2) Single angle specular reflectance with an FT spectrometer using a specular reflectance device within an FT instrument which measures the change in amplitude of light reflected from the material of interest as a function of wavelength and angle of incidence over a wide wavelength range. The quality of the derived n & k values was tested by generating the reflectance spectra of the pellet and comparing to the calculated to measured reflectance spectra of the pure material which has been previously published. The comparison to literature values showed good accuracy and good agreement, indicating promise to measure other materials by such methods.

  4. Far infrared reflectivity study of ceramic superconductors

    International Nuclear Information System (INIS)

    Memon, A.; Khan, M.N.; Al-Dallal, S.; Tanner, D.B.; Porter, C.D.

    1992-01-01

    In this paper, the authors report on a study of the far-infrared reflectivity of mixed rare earths and lanthnides ceramic superconductors RBa 2 Cu 3 O 7 in the normal state. The authors' results show that the strength of the phonon modes is reduced when yttrium is partially replaced by gadolinium and europium. Also the critical temperature of these mixed materials is reduced as indicated by the four probe technique

  5. 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

  6. Rapid intra-operative diagnosis of kidney cancer by attenuated total reflection infrared spectroscopy of tissue smears.

    Science.gov (United States)

    Pucetaite, Milda; Velicka, Martynas; Urboniene, Vidita; Ceponkus, Justinas; Bandzeviciute, Rimante; Jankevicius, Feliksas; Zelvys, Arunas; Sablinskas, Valdas; Steiner, Gerald

    2018-01-09

    Herein, a technique to analyze air-dried kidney tissue impression smears by means of attenuated total reflection infrared (ATR-IR) spectroscopy is presented. Spectral tumor markers-absorption bands of glycogen-are identified in the ATR-IR spectra of the kidney tissue smear samples. Thin kidney tissue cryo-sections currently used for IR spectroscopic analysis lack such spectral markers as the sample preparation causes irreversible molecular changes in the tissue. In particular, freeze-thaw cycle results in degradation of the glycogen and reduction or complete dissolution of its content. Supervised spectral classification was applied to the recorded spectra of the smears and the test spectra were classified with a high accuracy of 92% for normal tissue and 94% for tumor tissue, respectively. For further development, we propose that combination of the method with optical fiber ATR probes could potentially be used for rapid real-time intra-operative tissue analysis without interfering with either the established protocols of pathological examination or the ordinary workflow of operating surgeon. Such approach could ensure easier transition of the method to clinical applications where it may complement the results of gold standard histopathology examination and aid in more precise resection of kidney tumors. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. 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

  8. 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.

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

    Science.gov (United States)

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

    2014-01-01

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

  10. Infrared Spectra and Band Strengths of 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.

  11. Application of Polarization Modulated Infrared Reflection Absorption Spectroscopy for electrocatalytic activity studies of laccase adsorbed on modified gold electrodes

    International Nuclear Information System (INIS)

    Olejnik, Piotr; Pawłowska, Aleksandra; Pałys, Barbara

    2013-01-01

    Orientation of the enzyme macromolecule on the electrode surface is crucially important for the efficiency of the electron transport between the active site and electrode surface. The orientation can be controlled by affecting the surface charge and the pH of the buffer solution. In this contribution we study laccase physically adsorbed on gold surface modified by mercapto-ethanol, lipid and variously charged diazonium salts. Polarization Modulated Infrared Reflection Absorption Spectroscopy (PMIRRAS) enables the molecular orientation study of the protein molecule by comparison of the amide I to amide II band intensity ratios assuming that the protein secondary structure does not change. We observe significant differences in the intensity ratios depending on the kind of support and the enzyme deposition. The comparison of infrared spectra and cyclic voltammetry responses of variously prepared laccase layers reveals that the parallel orientation of beta-sheet moieties results in high enzyme activity

  12. 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.

  13. Potential and limitation of mid-infrared attenuated total reflectance spectroscopy for real time analysis of raw milk in milking lines.

    Science.gov (United States)

    Linker, Raphael; Etzion, Yael

    2009-02-01

    Real-time information about milk composition would be very useful for managing the milking process. Mid-infrared spectroscopy, which relies on fundamental modes of molecular vibrations, is routinely used for off-line analysis of milk and the purpose of the present study was to investigate the potential of attenuated total reflectance mid-infrared spectroscopy for real-time analysis of milk in milking lines. The study was conducted with 189 samples from over 70 cows that were collected during an 18 months period. Principal component analysis, wavelets and neural networks were used to develop various models for predicting protein and fat concentration. Although reasonable protein models were obtained for some seasonal sub-datasets (determination errors protein), the models lacked robustness and it was not possible to develop a model suitable for all the data. Determination of fat concentration proved even more problematic and the determination errors remained unacceptably large regardless of the sub-dataset analyzed or of the spectral intervals used. These poor results can be explained by the limited penetration depth of the mid-infrared radiation that causes the spectra to be very sensitive to the presence of fat globules or fat biofilms in the boundary layer that forms at the interface between the milk and the crystal that serves both as radiation waveguide and sensing element. Since manipulations such as homogenisation are not permissible for in-line analysis, these results show that the potential of mid-infrared attenuated total reflectance spectroscopy for in-line milk analysis is indeed quite limited.

  14. 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

  15. Tree Canopy Characterization for EO-1 Reflective and Thermal Infrared Validation Studies: Rochester, New York

    Science.gov (United States)

    Ballard, Jerrell R., Jr.; Smith, James A.

    2002-01-01

    The tree canopy characterization presented herein provided ground and tree canopy data for different types of tree canopies in support of EO-1 reflective and thermal infrared validation studies. These characterization efforts during August and September of 2001 included stem and trunk location surveys, tree structure geometry measurements, meteorology, and leaf area index (LAI) measurements. Measurements were also collected on thermal and reflective spectral properties of leaves, tree bark, leaf litter, soil, and grass. The data presented in this report were used to generate synthetic reflective and thermal infrared scenes and images that were used for the EO-1 Validation Program. The data also were used to evaluate whether the EO-1 ALI reflective channels can be combined with the Landsat-7 ETM+ thermal infrared channel to estimate canopy temperature, and also test the effects of separating the thermal and reflective measurements in time resulting from satellite formation flying.

  16. 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.

  17. A Multi-Wavelength Thermal Infrared and Reflectance Scene Simulation Model

    Science.gov (United States)

    Ballard, J. R., Jr.; Smith, J. A.; Smith, David E. (Technical Monitor)

    2002-01-01

    Several theoretical calculations are presented and our approach discussed for simulating overall composite scene thermal infrared exitance and canopy bidirectional reflectance of a forest canopy. Calculations are performed for selected wavelength bands of the DOE Multispectral Thermal Imagery and comparisons with atmospherically corrected MTI imagery are underway. NASA EO-1 Hyperion observations also are available and the favorable comparison of our reflective model results with these data are reported elsewhere.

  18. Thermal consequences of colour and near-infrared reflectance.

    Science.gov (United States)

    Stuart-Fox, Devi; Newton, Elizabeth; Clusella-Trullas, Susana

    2017-07-05

    The importance of colour for temperature regulation in animals remains controversial. Colour can affect an animal's temperature because all else being equal, dark surfaces absorb more solar energy than do light surfaces, and that energy is converted into heat. However, in reality, the relationship between colour and thermoregulation is complex and varied because it depends on environmental conditions and the physical properties, behaviour and physiology of the animal. Furthermore, the thermal effects of colour depend as much on absorptance of near-infrared ((NIR), 700-2500 nm) as visible (300-700 nm) wavelengths of direct sunlight; yet the NIR is very rarely considered or measured. The few available data on NIR reflectance in animals indicate that the visible reflectance is often a poor predictor of NIR reflectance. Adaptive variation in animal coloration (visible reflectance) reflects a compromise between multiple competing functions such as camouflage, signalling and thermoregulation. By contrast, adaptive variation in NIR reflectance should primarily reflect thermoregulatory requirements because animal visual systems are generally insensitive to NIR wavelengths. Here, we assess evidence and identify key research questions regarding the thermoregulatory function of animal coloration, and specifically consider evidence for adaptive variation in NIR reflectance.This article is part of the themed issue 'Animal coloration: production, perception, function and application'. © 2017 The Author(s).

  19. Using reflectance spectroscopy to predict beef tenderness.

    Science.gov (United States)

    Bowling, M B; Vote, D J; Belk, K E; Scanga, J A; Tatum, J D; Smith, G C

    2009-05-01

    A study was conducted to determine if reflectance measurements made in the near-infrared region of the spectrum were additive to reflectance measurements made in the visible region of the spectrum for predicting Warner-Bratzler shear force (WBSF) values. Eighty seven strip loins were collected following fabrication over 3d at a commercial beef processing facility from heifer carcasses with Slight or Traces marbling scores. Spectroscopic measurements were made at approximately 50h postmortem using a Hunter-Lab UltraScan. Subsequently, all strip loins were aged for 14d, cooked to an internal temperature of 70°C, and sheared to obtain WBSF values. Reflectance measurements obtained in the near-infrared region of the spectrum were correlated with WBSF values, however, these measurements were not additive to the predictive ability of reflectance measurements (R(2) values did not differ) made in the visible portion of the spectrum when the use of broad-band wavelength filters were simulated. It was therefore determined, that both the visible and near-infrared spectra measure reflectance and that both methods are acceptable methods of tenderness prediction.

  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. Improving the performance of infrared reflective night curtains for warming field plots

    DEFF Research Database (Denmark)

    Bruhn, Dan; Larsen, Klaus S.; de Dato, Giovanbattista D.

    2013-01-01

    Infrared reflective (IR) curtains have been widely used to obtain passive nighttime warming in field ecosystem experiments in order to simulate and study climate warming effects on ecosystems. For any field installation with IR-reflective curtains in an ecosystem the achieved heating effect depen...

  2. THE INFRARED SPECTRUM OF PROTONATED OVALENE IN SOLID PARA-HYDROGEN AND ITS POSSIBLE CONTRIBUTION TO INTERSTELLAR UNIDENTIFIED INFRARED EMISSION

    Energy Technology Data Exchange (ETDEWEB)

    Tsuge, Masashi; Bahou, Mohammed; Lee, Yuan-Pern [Department of Applied Chemistry and Institute of Molecular Sciences, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Wu, Yu-Jong [National Synchrotron Radiation Research Center, 101, Hsin-Ann Road, Hsinchu 30076, Taiwan (China); Allamandola, Louis, E-mail: tsuge@nctu.edu.tw, E-mail: yplee@mail.nctu.edu.tw [The Astrophysics and Astrochemistry Laboratory, NASA Ames Research Center, Moffett Field, CA 94035 (United States)

    2016-07-10

    The mid-infrared emission from galactic objects, including reflection nebulae, planetary nebulae, proto-planetary nebulae, molecular clouds, etc, as well as external galaxies, is dominated by the unidentified infrared (UIR) emission bands. Large protonated polycyclic aromatic hydrocarbons (H{sup +}PAHs) were proposed as possible carriers, but no spectrum of an H{sup +}PAH has been shown to exactly match the UIR bands. Here, we report the IR spectrum of protonated ovalene (7-C{sub 32}H{sub 15} {sup +}) measured in a para -hydrogen ( p -H{sub 2}) matrix at 3.2 K, generated by bombarding a mixture of ovalene and p -H{sub 2} with electrons during matrix deposition. Spectral assignments were made based on the expected chemistry and on the spectra simulated with the wavenumbers and infrared intensities predicted with the B3PW91/6-311++G(2d,2p) method. The close resemblance of the observed spectral pattern to that of the UIR bands suggests that protonated ovalene may contribute to the UIR emission, particularly from objects that emit Class A spectra, such as the IRIS reflection nebula, NGC 7023.

  3. Modeling and Forecasting of Depletion of Additives in Car Engine Oils Using Attenuated Total Reflectance Fast Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Ronald Nguele

    2014-11-01

    Full Text Available On average, additives make up to 7% of a typical lubricant base. Commonly, they are blended with lube oils to enhance specific features thereby improving their qualities. Ultimately, additives participate in the performance of car engine oils. Using an analytical tool, attenuated total reflectance fast transform infrared spectroscopy, various grades of car engine oils, at different mileages, were analyzed. Sulfate oxidation and wear were found to trigger chemical processes which, in the long run, cause lubricant degradation while carbonyl oxidation was observed to occur only at a slow rate. Based upon data obtained from infrared spectra and using a curve fitting technique, mathematical equations predicting the theoretical rates of chemical change due to the aforementioned processes were examined. Additive depletions were found to obey exponential regression rather than polynomial. Moreover, breakpoint (breakpoint is used here to denote the initiation of deterioration of additives and critical mileage (critical mileage defines the distance at which the lubricant is chemically unusable of both samples were determined.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. Near-Infrared Confocal Laser Reflectance Cytoarchitectural Imaging of the Substantia Nigra and Cerebellum in the Fresh Human Cadaver.

    Science.gov (United States)

    Cheyuo, Cletus; Grand, Walter; Balos, Lucia L

    2017-01-01

    Cytoarchitectural neuroimaging remains critical for diagnosis of many brain diseases. Fluorescent dye-enhanced, near-infrared confocal in situ cellular imaging of the brain has been reported. However, impermeability of the blood-brain barrier to most fluorescent dyes limits clinical utility of this modality. The differential degree of reflectance from brain tissue with unenhanced near-infrared imaging may represent an alternative technique for in situ cytoarchitectural neuroimaging. We assessed the utility of unenhanced near-infrared confocal laser reflectance imaging of the cytoarchitecture of the cerebellum and substantia nigra in 2 fresh human cadaver brains using a confocal near-infrared laser probe. Cellular images based on near-infrared differential reflectance were captured at depths of 20-180 μm from the brain surface. Parts of the cerebellum and substantia nigra imaged using the probe were subsequently excised and stained with hematoxylin and eosin for histologic correlation. Near-infrared reflectance imaging revealed the 3-layered cytoarchitecture of the cerebellum, with Purkinje cells appearing hyperreflectant. In the substantia nigra, neurons appeared hyporeflectant with hyperreflectant neuromelanin cytoplasmic inclusions. Cytoarchitecture of the cerebellum and substantia nigra revealed on near-infrared imaging closely correlated with the histology on hematoxylin-eosin staining. We showed that unenhanced near-infrared reflectance imaging of fresh human cadaver brain can reliably identify and distinguish neurons and detailed cytoarchitecture of the cerebellum and substantia nigra. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. 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.

  10. Blue-green fluorescence and visible-infrared reflectance of corn (Zea mays L.) grain for in situ field detection of nitrogen supply

    International Nuclear Information System (INIS)

    McMurtrey, J.E. III; Chappelle, E.W.; Kim, M.S.; Corp, L.A.; Daughtry, C.S.T.

    1996-01-01

    The sensing of spectral attributes of corn (Zea mays L.) grain from site specific areas of the field during the harvest process may be useful in managing agronomic inputs and production practices on those areas of the field in subsequent growing seasons. Eight levels of nitrogen (N) fertilization were applied to field grown corn at Beltsville, Maryland. These N treatments produced a range of chlorophyll levels, biomass and physiological condition in the live plant canopies. After harvest, spectra were obtained in the laboratory on whole grain samples. Fluorescence emissions were acquired from 400 to 600 nm and percent reflectance were measured in the visible (VIS) near infrared (NIR) and mid-infrared (MIR) regions from 400 nm to 2400 nm. A ultraviolet (UV) excitation band centered at 385 nm was the most effective in producing fluorescence emission differences in the blue-green region of the fluorescence spectrum with maxima centered from 430-470nm in the blue and with an intense shoulder centered at around 530-560 nm in the green region. Reflectance showed the most spectral differences in the NIR and MIR (970-2330 nm) regions

  11. Techniques for Handling and Removal of Spectral Channels in Fourier Transform Synchrotron-Based Spectra

    International Nuclear Information System (INIS)

    Ibrahim, Amr; Predoi-Cross, Adriana; Teillet, Philippe M.

    2010-01-01

    Channel spectra are a big problem for those attempting to use synchrotron-based Fourier transform spectra for spectral lineshape studies. Due to the layout of the optical system at the CLS far-infrared beamline, the synchrotron beam undergoes unavoidable multiple reflections on the steering mirrors, beam splitter, several sets of windows, and filters. We present a method for eliminating channel spectra and compare the results of our technique with other methods available in the literature.

  12. Fourier transform infrared spectroscopy in physics laboratory courses

    International Nuclear Information System (INIS)

    Möllmann, K-P; Vollmer, M

    2013-01-01

    Infrared spectrometry is one of the most important tools in the field of spectroscopic analysis. This is due to the high information content of spectra in the so-called spectroscopic fingerprint region, which enables measurement not only of gases, but also of liquids and solids. Today, infrared spectroscopy is almost completely dominated by Fourier transform infrared (FTIR) spectroscopy. FTIR spectroscopy is able to detect minute quantities in the ppm and ppb ranges, and the respective analyses are now standard tools in science as well as industry. Therefore FTIR spectroscopy should be taught within the standard curriculum at university to physicists and engineers. Here we present respective undergraduate laboratory experiments designed for students at the end of their third year. Experiments deal first with understanding the spectrometer and second with recording and analysing spectra. On the one hand, transmission spectra of gases are treated which relate to environmental analytics (being probably the most prominent and well-known examples), and on the other hand, the focus is on the transmission and reflection spectra of solids. In particular, silicon wafers are studied—as is regularly done in the microelectronics industry—in order to characterize their thickness, oxygen content and phonon modes. (paper)

  13. 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

  14. 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.

  15. Measurement of sugar content of watermelon using near-infrared reflectance spectroscopy in comparison with dielectric property

    Science.gov (United States)

    Tao, Xuemei; Bao, Yidan

    2006-09-01

    The sugar content of watermelon is important to its taste thus influences the market. It's difficult to know whether the melon is sweet or not for consumers. We tried to develop a convenient meter to determine the sugar of watermelon. The first objective of this paper was to demonstrate the feasibility of using a near-infrared reflectance spectrometer (NIRS) to investigate the relationship between sugar content of watermelon and absorption spectra. The NIRS reflectance of nondestructive watermelon was measured with a Visible/NIR spectrophotometer in 325-1075nm range. The sugar content of watermelon was obtained with a handhold sugar content meter. The second objective was to measure the watermelon's dielectric property, such as dielectric resistance, capacitance, quality factor and dielectric loss. A digital electric bridge instrument was used to get the dielectric property. The experimental results show that they were related to watermelon's sugar content. A comparison between the two methods was made in the paper. The model derived from NIRS reflection is useful for class identification of Zaochun Hongyu watermelon though it's not quite accurate in sweetness prediction (the max. deviation is 0.7). Electric property bears little relation to sugar content of watermelon at this experiment and it couldn't be used as non-destructive inspection method.

  16. Synegies Between Visible/Near-Infrared Imaging Spectrometry and the Thermal Infrared in an Urban Environment: An Evaluation of the Hyperspectral Infrared Imager (HYSPIRI) Mission

    Science.gov (United States)

    Roberts, Dar A.; Quattrochi, Dale A.; Hulley, Glynn C.; Hook, Simon J.; Green, Robert O.

    2012-01-01

    A majority of the human population lives in urban areas and as such, the quality of urban environments is becoming increasingly important to the human population. Furthermore, these areas are major sources of environmental contaminants and sinks of energy and materials. Remote sensing provides an improved understanding of urban areas and their impacts by mapping urban extent, urban composition (vegetation and impervious cover fractions), and urban radiation balance through measures of albedo, emissivity and land surface temperature (LST). Recently, the National Research Council (NRC) completed an assessment of remote sensing needs for the next decade (NRC, 2007), proposing several missions suitable for urban studies, including a visible, near-infrared and shortwave infrared (VSWIR) imaging spectrometer and a multispectral thermal infrared (TIR) instrument called the Hyperspectral Infrared Imagery (HyspIRI). In this talk, we introduce the HyspIRI mission, focusing on potential synergies between VSWIR and TIR data in an urban area. We evaluate potential synergies using an Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) and MODIS-ASTER (MASTER) image pair acquired over Santa Barbara, United States. AVIRIS data were analyzed at their native spatial resolutions (7.5m VSWIR and 15m TIR), and aggregated 60 m spatial resolution similar to HyspIRI. Surface reflectance was calculated using ACORN and a ground reflectance target to remove atmospheric and sensor artifacts. MASTER data were processed to generate estimates of spectral emissivity and LST using Modtran radiative transfer code and the ASTER Temperature Emissivity Separation algorithm. A spectral library of common urban materials, including urban vegetation, roofs and roads was assembled from combined AVIRIS and field-measured reflectance spectra. LST and emissivity were also retrieved from MASTER and reflectance/emissivity spectra for a subset of urban materials were retrieved from co-located MASTER and

  17. Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Beiswenger, Toya N. [Pacific Northwest National Laboratory, Richland, WA, USA; Gallagher, Neal B. [Eigenvector Research, Inc., Manson, WA, USA; Myers, Tanya L. [Pacific Northwest National Laboratory, Richland, WA, USA; Szecsody, James E. [Pacific Northwest National Laboratory, Richland, WA, USA; Tonkyn, Russell G. [Pacific Northwest National Laboratory, Richland, WA, USA; Su, Yin-Fong [Pacific Northwest National Laboratory, Richland, WA, USA; Sweet, Lucas E. [Pacific Northwest National Laboratory, Richland, WA, USA; Lewallen, Tricia A. [Pacific Northwest National Laboratory, Richland, WA, USA; Johnson, Timothy J. [Pacific Northwest National Laboratory, Richland, WA, USA

    2017-10-24

    The identification of minerals, including uranium-bearing minerals, is traditionally a labor-intensive-process using x-ray diffraction (XRD), fluorescence, or other solid-phase and wet chemical techniques. While handheld XRD and fluorescence instruments can aid in field identification, handheld infrared reflectance spectrometers can also be used in industrial or field environments, with rapid, non-destructive identification possible via spectral analysis of the solid’s reflectance spectrum. We have recently developed standard laboratory measurement methods for the infrared (IR) reflectance of solids and have investigated using these techniques for the identification of uranium-bearing minerals, using XRD methods for ground-truth. Due to the rich colors of such species, including distinctive spectroscopic signatures in the infrared, identification is facile and specific, both for samples that are pure or are partially composed of uranium (e.g. boltwoodite, schoepite, tyuyamunite, carnotite, etc.) or non-uranium minerals. The method can be used to detect not only pure and partial minerals, but is quite sensitive to chemical change such as hydration (e.g. schoepite). We have further applied statistical methods, in particular classical least squares (CLS) and multivariate curve resolution (MCR) for discrimination of such uranium minerals and two uranium pure chemicals (U3O8 and UO2) against common background materials (e.g. silica sand, asphalt, calcite, K-feldspar) with good success. Each mineral contains unique infrared spectral features; some of the IR features are similar or common to entire classes of minerals, typically arising from similar chemical moieties or functional groups in the minerals: phosphates, sulfates, carbonates, etc. These characteristic 2 infrared bands generate the unique (or class-specific) bands that distinguish the mineral from the interferents or backgrounds. We have observed several cases where the chemical moieties that provide the

  18. [Monitoring of Crack Propagation in Repaired Structures Based on Characteristics of FBG Sensors Reflecting Spectra].

    Science.gov (United States)

    Yuan, Shen-fang; Jin, Xin; Qiu, Lei; Huang, Hong-mei

    2015-03-01

    In order to improve the security of aircraft repaired structures, a method of crack propagation monitoring in repaired structures is put forward basing on characteristics of Fiber Bragg Grating (FBG) reflecting spectra in this article. With the cyclic loading effecting on repaired structure, cracks propagate, while non-uniform strain field appears nearby the tip of crack which leads to the FBG sensors' reflecting spectra deformations. The crack propagating can be monitored by extracting the characteristics of FBG sensors' reflecting spectral deformations. A finite element model (FEM) of the specimen is established. Meanwhile, the distributions of strains which are under the action of cracks of different angles and lengths are obtained. The characteristics, such as main peak wavelength shift, area of reflecting spectra, second and third peak value and so on, are extracted from the FBGs' reflecting spectral which are calculated by transfer matrix algorithm. An artificial neural network is built to act as the model between the characteristics of the reflecting spectral and the propagation of crack. As a result, the crack propagation of repaired structures is monitored accurately and the error of crack length is less than 0.5 mm, the error of crack angle is less than 5 degree. The accurately monitoring problem of crack propagation of repaired structures is solved by taking use of this method. It has important significance in aircrafts safety improvement and maintenance cost reducing.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Far-and mid-infrared properties of carbon layers elaborated by plasma sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, Benoit, E-mail: benoit.rousseau@univ-nantes.fr [Université de Nantes, CNRS, LTN UMR6607, La Chantrerie, Rue Christian Pauc, B.P. 50609, F-44306 Nantes Cedex 3 (France); Ammar, Mohamed Ramzi; Bormann, Denis; Simon, Patrick [CNRS, CEMHTI UPR3079, Université d' Orléans, F-55071 (France); Rabat, Hervé; Brault, Pascal [Université d' Orléans, CNRS, GREMI UMR7344, BP 6744, F-45067 Orléans Cedex 2 (France)

    2016-12-30

    Highlights: • Magnetron sputtering deposition of columnar, disordered carbon films. • Sputtered carbon films infrared properties are dependent on the local order. • Film texture at the micro-nanoscale explains difference of optical properties. - Abstract: The far-and mid-infrared reflectivity spectra of two carbon layers deposited on pure (100) silicon substrates by DC magnetron sputtering were investigated at room temperature in the 10–5000 cm{sup −1} wavenumber range. Their structural and textural features were also studied by combining Raman spectroscopy, Field Emission Scanning Electron Microscopy (FESEM), High Resolution Transmission Electron Microscopy (HRTEM), X-Ray Reflectivity (XRR) and Rutherford Backscattering Spectroscopy (RBS). The set of results was used to discuss afterwards the influence of the texture on the infrared properties at varying length scale. Thereby, the two layers were found to be heterogeneous as assessed by RBS, XRR and FESEM and their thicknesses had been measured by XRR and FESEM. The information on the structural organization and “crystallite” size was given by Raman spectroscopy. The influence of both the textural and structural parameters on the measured infrared reflectivity spectra was discussed. Finally, a methodology was proposed to recover the intrinsic index of refraction and the intrinsic index of absorption of each layer.

  5. Observations of discrete energy loss effects in spectra of positrons reflected from solid surfaces

    International Nuclear Information System (INIS)

    Dale, J.M.; Hulett, L.D.; Pendyala, S.

    1980-01-01

    Surfaces of tungsten and silicon have been bombarded with monoenergetic beams of positrons and electrons. Spectra of reflected particles show energy loss tails with discrete peaks at kinetic energies about 15 eV lower than that of the elastic peaks. In the higher energy loss range for tungsten, positron spectra show fine structure that is not apparent in the electron spectra. This suggests that the positrons are losing energy through mechanisms different from that of the electrons

  6. 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).

  7. Development of a theory of the spectral reflectance of minerals, part 4

    Science.gov (United States)

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

    1972-01-01

    A theory of the spectral reflectance or emittance of particulate minerals was developed. The theory is expected to prove invaluable in the interpretation of the remote infrared spectra of planetary surfaces.

  8. A system for the obtention and analysis of diffuse reflection spectra from biological tissue

    International Nuclear Information System (INIS)

    La Cadena, A. de; La Rosa, J. de; Stolik, S.

    2012-01-01

    The diffuse reflection spectroscopy is a technique with is possible to study biological tissue. In the field of the biomedical applications is useful for diagnostic purposes, since is possible to analyze biological tissue in a non invasive way. also, can be used with therapeutical purposes, for example in photodynamic therapy or laser surgery because with this technique it can be determined the biological effects produced by these treatments. In this paper is shown the development of a system to obtain and analyze diffuse reflection spectra of biological tissues, using a LED as a light source, that emits light between 400-700nm. The system has an interface for the regulation of the emittance of the LED. For diffuse reflectance spectra analysis, we use an HR4000CG-UV-NIR spectrometer. (Author)

  9. 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...

  10. 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

  11. 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

  12. 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.

  13. 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

  14. The infrared spectral properties of frozen volatiles. [in cometary nuclei

    Science.gov (United States)

    Fink, U.; Sill, G. T.

    1982-01-01

    Since Whipple's dirty snowball model of comet nuclei, it has been generally accepted that volatile ices help to explain cometary phenomena. The infrared spectral properties of many substances that are potential candidates for frozen volatiles in the solar system are being pursued; indeed some of these frozen materials have been found in the solar system: H2O, CO2, and SO2. A review of laboratory spectra in the range 1 to 20 microns of H2O, CO2, SO2, CH4, NH3, H2S, CO, NH4HS and NH3.H2O is presented. Both reflection spectra of thick frosts and transmission spectra of thin films are shown, and their main characteristics are described. Hydrates, clathrates, and composite spectra are discussed. When it is possible to observe the nuclei of comets at close range, it may be possible to identify frozen volatiles by their infrared spectra.

  15. 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...

  16. 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.

  17. Infrared reflection properties and modelling of in situ reflection measurements on plasma-facing materials in Tore Supra

    International Nuclear Information System (INIS)

    Reichle, R; Desgranges, C; Faisse, F; Pocheau, C; Lasserre, J-P; Oelhoffen, F; Eupherte, L; Todeschini, M

    2009-01-01

    Tore Supra has-like ITER-reflecting internal surfaces, which can perturb the machine protection systems based on infrared (IR) thermography. To ameliorate this situation, we have measured and modelled in the 3-5 μm wavelength range the bi-directional reflection distribution function (BRDF) of wall material samples from Tore Supra and conducted in situ reflection measurements and simulated them with the CEA COSMOS code. BRDF results are presented for B 4 C and carbon fibre composite (CFC) tiles. The hemispherical integrated reflection ranges from 0.12 for the B 4 C sample to 0.39 for a CFC tile from the limiter erosion zone. In situ measurements of the IR reflection of a blackbody source off an ICRH and an LHCD antenna of Tore Supra are well reproduced by the simulation.

  18. Infrared reflection properties and modelling of in situ reflection measurements on plasma-facing materials in Tore Supra

    Energy Technology Data Exchange (ETDEWEB)

    Reichle, R; Desgranges, C; Faisse, F; Pocheau, C [CEA, IRFM, F-13108 Saint-Paul-lez-Durance (France); Lasserre, J-P; Oelhoffen, F; Eupherte, L; Todeschini, M [CEA, DAM, CESTA, F-33114 Le Barp (France)

    2009-12-15

    Tore Supra has-like ITER-reflecting internal surfaces, which can perturb the machine protection systems based on infrared (IR) thermography. To ameliorate this situation, we have measured and modelled in the 3-5 {mu}m wavelength range the bi-directional reflection distribution function (BRDF) of wall material samples from Tore Supra and conducted in situ reflection measurements and simulated them with the CEA COSMOS code. BRDF results are presented for B{sub 4}C and carbon fibre composite (CFC) tiles. The hemispherical integrated reflection ranges from 0.12 for the B{sub 4}C sample to 0.39 for a CFC tile from the limiter erosion zone. In situ measurements of the IR reflection of a blackbody source off an ICRH and an LHCD antenna of Tore Supra are well reproduced by the simulation.

  19. 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.

  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. Modification of kaolinite surfaces through mechanochemical activation with quartz: A diffuse reflectance infrared fourier transform and chemometrics study.

    Science.gov (United States)

    Carmody, Onuma; Frost, Ray L; Kristóf, János; Kokot, Serge; Kloprogge, J Theo; Makó, Eva

    2006-12-01

    Studies of kaolinite surfaces are of industrial importance. One useful method for studying the changes in kaolinite surface properties is to apply chemometric analyses to the kaolinite surface infrared spectra. A comparison is made between the mechanochemical activation of Kiralyhegy kaolinites with significant amounts of natural quartz and the mechanochemical activation of Zettlitz kaolinite with added quartz. Diffuse reflectance infrared Fourier transform (DRIFT) spectra were analyzed using principal component analysis (PCA) and multi-criteria decision making (MCDM) methods, the preference ranking organization method for enrichment evaluations (PROMETHEE) and geometrical analysis for interactive assistance (GAIA). The clear discrimination of the Kiralyhegy spectral objects on the two PC scores plots (400-800 and 800-2030 cm(-1)) indicated the dominance of quartz. Importantly, no ordering of any spectral objects appeared to be related to grinding time in the PC plots of these spectral regions. Thus, neither the kaolinite nor the quartz are systematically responsive to grinding time according to the spectral criteria investigated. The third spectral region (2600-3800 cm(-1), OH vibrations), showed apparent systematic ordering of the Kiralyhegy and, to a lesser extent, Zettlitz spectral objects with grinding time. This was attributed to the effect of the natural quartz on the delamination of kaolinite and the accompanying phenomena (i.e., formation of kaolinite spheres and water). The mechanochemical activation of kaolinite and quartz, through dry grinding, results in changes to the surface structure. Different grinding times were adopted to study the rate of destruction of the kaolinite and quartz structures. This relationship (i.e., grinding time) was classified using PROMETHEE and GAIA methodology.

  2. 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.

  3. 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.

  4. Reconstruction of fiber grating refractive-index profiles from complex bragg reflection spectra.

    Science.gov (United States)

    Huang, D W; Yang, C C

    1999-07-20

    Reconstruction of the refractive-index profiles of fiber gratings from their complex Bragg reflection spectra is experimentally demonstrated. The amplitude and phase of the complex reflection spectrum were measured with a balanced Michelson interferometer. By integrating the coupled-mode equations, we built the relationship between the complex coupling coefficient and the complex reflection spectrum as an iterative algorithm for reconstructing the index profile. This method is expected to be useful for reconstructing the index profiles of fiber gratings with any apodization, chirp, or dc structures. An apodized chirped grating and a uniform grating with a depression of index modulation were used to demonstrate the technique.

  5. 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

  6. 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

  7. Thermal infrared remote sensing of crude oil slicks

    International Nuclear Information System (INIS)

    Salisbury, J.W.; D'Aria, D.M.

    1993-01-01

    It is important to develop a remote sensing technique for reliable detection of oil slicks for reasons of both oil exploration and environmental protection. Yet, unambiguous detection has proven an elusive goal. This article presents new thermal infrared spectra of oil slicks made from five different crude oil samples with a wide range of API gravities and compositions. After a brief outgassing phase, all oil slick spectra are quite similar and little affected by thickness, extended exposure to air or sunlight, and even by emulsification with seawater (mousse formation). Thus, oil slicks provide a remarkably unvarying spectral signature as remote sensing targets in the thermal infrared compared to other regions of the spectrum. This spectral signature in the 8-14 μm atmospheric window is flat, with an average reflectance of 4%. Seawater, on the other hand, has a spectrum that varies in reflectance with wavelength in the 8-14 μm window from 0.90 to 3.65%. In addition, the authors show that sea foam displays a reflectance spectrum quite similar to that of seawater in the 8-14 μm region, because the very high absorption coefficient of water in this wavelength region prevents volume scattering in foam bubbles. This results in a relatively uniform spectral background, against which oil slicks can be detected, based on their different spectral signature. Thus, thermal infrared multispectral remote sensing appears to offer a simple and reliable technique for aircraft or satellite detection of oil slicks

  8. 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.

  9. 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.

  10. Analysis of total oil and fatty acids composition by near infrared reflectance spectroscopy in edible nuts

    Science.gov (United States)

    Kandala, Chari V.; Sundaram, Jaya

    2014-10-01

    Near Infrared (NIR) Reflectance spectroscopy has established itself as an important tool in quantifying water and oil present in various food materials. It is rapid and nondestructive, easier to use, and does not require processing the samples with corrosive chemicals that would render them non-edible. Earlier, the samples had to be ground into powder form before making any measurements. With the development of new soft ware packages, NIR techniques could now be used in the analysis of intact grain and nuts. While most of the commercial instruments presently available work well with small grain size materials such as wheat and corn, the method present here is suitable for large kernel size products such as shelled or in-shell peanuts. Absorbance spectra were collected from 400 nm to 2500 nm using a NIR instrument. Average values of total oil contents (TOC) of peanut samples were determined by standard extraction methods, and fatty acids were determined using gas chromatography. Partial least square (PLS) analysis was performed on the calibration set of absorption spectra, and models were developed for prediction of total oil and fatty acids. The best model was selected based on the coefficient of determination (R2), Standard error of prediction (SEP) and residual percent deviation (RPD) values. Peanut samples analyzed showed RPD values greater than 5.0 for both absorbance and reflectance models and thus could be used for quality control and analysis. Ability to rapidly and nondestructively measure the TOC, and analyze the fatty acid composition, will be immensely useful in peanut varietal improvement as well as in the grading process of grain and nuts.

  11. The infrared spectrum of human glioma cells is related to their in vitro and in vivo behavior

    International Nuclear Information System (INIS)

    Gaigneaux, A.; Decaestecker, C.; Camby, I.; Mijatovic, T.; Kiss, R.; Ruysschaert, J.M.; Goormaghtigh, E.

    2004-01-01

    The present research investigates whether infrared spectra can be related to the biological characteristics of glioma cell lines. We used nine human glioma cell lines for which a series of in vitro and in vivo biological features had already been established [Glia 36 (2001) 375] and were able to show that their characteristic infrared spectra reflect their in vitro migration (i.e., motility and invasiveness) properties and their in vivo aggressiveness. More particularly, the infrared data evidenced correlations at the level of the lipid/protein ratio. These relationships were found to be tissue-dependent when controlled on seven pancreatic carcinoma cell lines. We also showed that oligodendroglial and astrocytic tumor cells, whose identification remains difficult, can easily be identified by their infrared spectra in the lipid acyl chain region as well as in the nucleic acid region. We concluded that infrared spectroscopy could usefully complement information provided by more conventional diagnostic and prognostic (e.g., morphological and molecular) approaches

  12. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    Science.gov (United States)

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS. © The Author(s) 2016.

  13. Application of short-wave infrared (SWIR) spectroscopy in quantitative estimation of clay mineral contents

    International Nuclear Information System (INIS)

    You, Jinfeng; Xing, Lixin; Pan, Jun; Meng, Tao; Liang, Liheng

    2014-01-01

    Clay minerals are significant constituents of soil which are necessary for life. This paper studied three types of clay minerals, kaolinite, illite, and montmorillonite, for they are not only the most common soil forming materials, but also important indicators of soil expansion and shrinkage potential. These clay minerals showed diagnostic absorption bands resulting from vibrations of hydroxyl groups and structural water molecules in the SWIR wavelength region. The short-wave infrared reflectance spectra of the soil was obtained from a Portable Near Infrared Spectrometer (PNIS, spectrum range: 1300∼2500 nm, interval: 2 nm). Due to the simplicity, quickness, and the non-destructiveness analysis, SWIR spectroscopy has been widely used in geological prospecting, chemical engineering and many other fields. The aim of this study was to use multiple linear regression (MLR) and partial least squares (PLS) regression to establish the optimizing quantitative estimation models of the kaolinite, illite and montmorillonite contents from soil reflectance spectra. Here, the soil reflectance spectra mainly refers to the spectral reflectivity of soil (SRS) corresponding to the absorption-band position (AP) of kaolinite, illite, and montmorillonite representative spectra from USGS spectral library, the SRS corresponding to the AP of soil spectral and soil overall spectrum reflectance values. The optimal estimation models of three kinds of clay mineral contents showed that the retrieval accuracy was satisfactory (Kaolinite content: a Root Mean Square Error of Calibration (RMSEC) of 1.671 with a coefficient of determination (R 2 ) of 0.791; Illite content: a RMSEC of 1.126 with a R 2 of 0.616; Montmorillonite content: a RMSEC of 1.814 with a R 2 of 0.707). Thus, the reflectance spectra of soil obtained form PNIS could be used for quantitative estimation of kaolinite, illite and montmorillonite contents in soil

  14. Infrared optical constants, dielectric constants, molar polarizabilities, transition moments, dipole moment derivatives and Raman spectrum of liquid cyclohexane

    Science.gov (United States)

    Keefe, C. Dale; Pickup, Janet E.

    2009-06-01

    Previous studies have been done in this laboratory focusing on the optical properties of several liquid aromatic and aliphatic hydrocarbons in the infrared. The current study reports the infrared and absorption Raman spectra of liquid cyclohexane. Infrared spectra were recorded at 25 °C over a wavenumber range of 7400-490 cm -1. Infrared measurements were taken using transmission cells with pathlengths ranging from 3 to 5000 μm. Raman spectra were recorded between 3700 and 100 cm -1 at 25 °C using a 180° reflection geometry. Ab initio calculations of the vibrational wavenumbers at the B3LYP/6311G level of theory were performed and used to help assign the observed IR and Raman spectra. Extensive assignments of the fundamentals and binary combinations observed in the infrared imaginary molar polarizability spectrum are reported. The imaginary molar polarizability spectrum was curve fitted to separate the intensity from the various transitions and used to determine the transition moments and magnitudes of the derivatives of the dipole moment with respect to the normal coordinates for the fundamentals.

  15. Laboratory Thermal Infrared and Visible to Near-Infrared Spectral Analysis of Chert

    Science.gov (United States)

    McDowell, M. L.; Hamilton, V. E.

    2007-12-01

    Though basaltic materials dominate the composition of the Martian surface, a material with a relatively high silica component in an area of Eos Chasma was reported by [1] from thermal infrared (TIR) data. The spectrum of the silica phase resembles quartz or chert, but with the existing information it is difficult to tell which phase best fits the observations. Though quartz, chert, and amorphous silica are chemically identical (SiO2), their physical differences (e.g., microstructures) result in different TIR spectral characteristics. Previous studies have analyzed a limited number of chert samples using emission infrared spectroscopy [2] and transmission infrared spectroscopy [3]. We continue these preliminary studies with an investigation aiming to more completely understand and document the variation in spectral character of cherts. This knowledge may help to identify the silica phase in Eos Chasma and any future discoveries. Our study includes a more extensive sampling of geologic chert in hand sample (>15 samples) with various sources, methods of formation, surface textures, and crystallinities. We analyzed their visible to near-infrared (VNIR) reflectance spectra, as well as spectral features in TIR emission spectra. We measured multiple locations on each sample to determine spectral homogeneity across the sample and between various orientations. Where possible, natural, cut, and recently fractured surfaces were measured. We compared the collected TIR spectra for similarities and differences in shape and spectral contrast within each sample and between samples that may relate to variations in the samples' structure (e.g. crystallinity, and surface texture). VNIR measurements show features indicative of non-silica phases and water that may be present in the cherts. [1] Hamilton, V.E. (2005) Eos Trans. AGU, Fall Meeting Suppl., Abstract P24A-08. [2] Michalski, J.R. (2005) PhD Diss., ASU, Tempe. [3] Long, D. G. et al. (2001) Canadian Archaeological Assoc., 33rd

  16. Surface science station of the infrared beamline at SPring-8

    International Nuclear Information System (INIS)

    Sakurai, M.; Moriwaki, T.; Kimura, H.; Nishida, S.; Nanba, T.

    2001-01-01

    An experimental station for surface science has been constructed at the infrared beamline (BL43IR) of SPring-8, Japan. The station utilizes synchrotron radiation in the energy range of 100-20000 cm -1 to perform infrared reflection absorption spectroscopy (IRAS) of surfaces. It consists of an experimental section, a preparation chamber, gas handling equipment and a pair of focusing optics. In situ observation of vibrational spectra is possible using both IRAS and high-resolution electron energy loss spectroscopy

  17. 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.

  18. 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

  19. The infrared properties of reusable surface insulations.

    Science.gov (United States)

    Schmitt, R. J.; Linford, R. M. F.; Dillow, C. F.; Hughes, T. A.

    1973-01-01

    The total infrared scattering and absorption cross sections of both flexible and rigidized high temperature fibrous insulations have been measured. The methods for accomplishing these measurements are described. Infrared reflection and transmission spectra were obtained to study the dependence of the total cross sections on the spectral characteristics of the transported radiation. These results are applied to steady-state effective thermal conductivity measurements via a four-flux model of radiative heat transfer to separate the radiative component and to calculate the effective thermal conductivity under transient heating conditions. Data for both silica and mullite fibers are presented.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Remote compositional analysis of lunar olivine-rich lithologies with Moon Mineralogy Mapper (M3) spectra

    Science.gov (United States)

    Isaacson, P.J.; Pieters, C.M.; Besse, S.; Clark, R.N.; Head, J.W.; Klima, R.L.; Mustard, J.F.; Petro, N.E.; Staid, M.I.; Sunshine, J.M.; Taylor, L.A.; Thaisen, K.G.; Tompkins, S.

    2011-01-01

    A systematic approach for deconvolving remotely sensed lunar olivine-rich visible to near-infrared (VNIR) reflectance spectra with the Modified Gaussian Model (MGM) is evaluated with Chandrayaan-1 Moon Mineralogy Mapper (M 3) spectra. Whereas earlier studies of laboratory reflectance spectra focused only on complications due to chromite inclusions in lunar olivines, we develop a systematic approach for addressing (through continuum removal) the prominent continuum slopes common to remotely sensed reflectance spectra of planetary surfaces. We have validated our continuum removal on a suite of laboratory reflectance spectra. Suites of olivine-dominated reflectance spectra from a small crater near Mare Moscoviense, the Copernicus central peak, Aristarchus, and the crater Marius in the Marius Hills were analyzed. Spectral diversity was detected in visual evaluation of the spectra and was quantified using the MGM. The MGM-derived band positions are used to estimate the olivine's composition in a relative sense. Spectra of olivines from Moscoviense exhibit diversity in their absorption features, and this diversity suggests some variation in olivine Fe/Mg content. Olivines from Copernicus are observed to be spectrally homogeneous and thus are predicted to be more compositionally homogeneous than those at Moscoviense but are of broadly similar composition to the Moscoviense olivines. Olivines from Aristarchus and Marius exhibit clear spectral differences from those at Moscoviense and Copernicus but also exhibit features that suggest contributions from other phases. If the various precautions discussed here are weighed carefully, the methods presented here can be used to make general predictions of absolute olivine composition (Fe/Mg content). Copyright ?? 2011 by the American Geophysical Union.

  5. 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

  6. Predicting glycogen concentration in the foot muscle of abalone using near infrared reflectance spectroscopy (NIRS).

    Science.gov (United States)

    Fluckiger, Miriam; Brown, Malcolm R; Ward, Louise R; Moltschaniwskyj, Natalie A

    2011-06-15

    Near infrared reflectance spectroscopy (NIRS) was used to predict glycogen concentrations in the foot muscle of cultured abalone. NIR spectra of live, shucked and freeze-dried abalones were modelled against chemically measured glycogen data (range: 0.77-40.9% of dry weight (DW)) using partial least squares (PLS) regression. The calibration models were then used to predict glycogen concentrations of test abalone samples and model robustness was assessed from coefficient of determination of the validation (R2(val)) and standard error of prediction (SEP) values. The model for freeze-dried abalone gave the best prediction (R2(val) 0.97, SEP=1.71), making it suitable for quantifying glycogen. Models for live and shucked abalones had R2(val) of 0.86 and 0.90, and SEP of 3.46 and 3.07 respectively, making them suitable for producing estimations of glycogen concentration. As glycogen is a taste-active component associated with palatability in abalone, this study demonstrated the potential of NIRS as a rapid method to monitor the factors associated with abalone quality. Copyright © 2011 Elsevier Ltd. All rights reserved.

  7. Near-infrared reflectance bull’s eye maculopathy as an early indication of hydroxychloroquine toxicity

    Directory of Open Access Journals (Sweden)

    Wong KL

    2015-03-01

    Full Text Available Keye L Wong,1 Scott E Pautler,2 David J Browning31Retina Associates of Sarasota, Sarasota, FL, USA; 2Retina Vitreous Associates of Florida, Tampa, FL, USA; 3Charlotte Eye Ear Nose and Throat Associates, Charlotte, NC, USAImportance: In some patients, hydroxychloroquine ocular toxicity may progress even following cessation of therapy. Any leverage the clinician may use to allow earlier detection may avert significant vision loss.Observation: We report three cases suggesting that bull’s eye maculopathy seen on near-infrared reflectance with a confocal scanning laser ophthalmoscope could be an early, objective manifestation of hydroxychloroquine ocular toxicity, and with progression of the disease this near-infrared “bull’s eye” change may disappear.Conclusion and relevance: Alerting clinicians to this observation may allow a larger case series to corroborate the hypothesis that bull’s eye maculopathy detected by near-infrared reflectance may represent an early sign of hydroxychloroquine toxicity.Keywords: confocal, scanning laser ophthalmoscope, multifocal ERG

  8. 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.

  9. Modeling Microalgal Biosediment Formation Based on Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Monitoring.

    Science.gov (United States)

    Ogburn, Zachary L; Vogt, Frank

    2018-03-01

    With increasing amounts of anthropogenic pollutants being released into ecosystems, it becomes ever more important to understand their fate and interactions with living organisms. Microalgae play an important ecological role as they are ubiquitous in marine environments and sequester inorganic pollutants which they transform into organic biomass. Of particular interest in this study is their role as a sink for atmospheric CO 2 , a greenhouse gas, and nitrate, one cause of harmful algal blooms. Novel chemometric hard-modeling methodologies have been developed for interpreting phytoplankton's chemical and physiological adaptations to changes in their growing environment. These methodologies will facilitate investigations of environmental impacts of anthropogenic pollutants on chemical and physiological properties of marine microalgae (here: Nannochloropsis oculata). It has been demonstrated that attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy can gain insights into both and this study only focuses on the latter. From time-series of spectra, the rate of microalgal biomass settling on top of a horizontal ATR element is derived which reflects several of phytoplankton's physiological parameters such as growth rate, cell concentrations, cell size, and buoyancy. In order to assess environmental impacts on such parameters, microalgae cultures were grown under 25 different chemical scenarios covering 200-600 ppm atmospheric CO 2 and 0.35-0.75 mM dissolved NO 3 - . After recording time-series of ATR FT-IR spectra, a multivariate curve resolution-alternating least squares (MCR-ALS) algorithm extracted spectroscopic and time profiles from each data set. From the time profiles, it was found that in the considered concentration ranges only NO 3 - has an impact on the cells' physiological properties. In particular, the cultures' growth rate has been influenced by the ambient chemical conditions. Thus, the presented spectroscopic

  10. 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.

  11. Enhanced Single Seed Trait Predictions in Soybean (Glycine max) and Robust Calibration Model Transfer with Near-Infrared Reflectance Spectroscopy.

    Science.gov (United States)

    Hacisalihoglu, Gokhan; Gustin, Jeffery L; Louisma, Jean; Armstrong, Paul; Peter, Gary F; Walker, Alejandro R; Settles, A Mark

    2016-02-10

    Single seed near-infrared reflectance (NIR) spectroscopy predicts soybean (Glycine max) seed quality traits of moisture, oil, and protein. We tested the accuracy of transferring calibrations between different single seed NIR analyzers of the same design by collecting NIR spectra and analytical trait data for globally diverse soybean germplasm. X-ray microcomputed tomography (μCT) was used to collect seed density and shape traits to enhance the number of soybean traits that can be predicted from single seed NIR. Partial least-squares (PLS) regression gave accurate predictive models for oil, weight, volume, protein, and maximal cross-sectional area of the seed. PLS models for width, length, and density were not predictive. Although principal component analysis (PCA) of the NIR spectra showed that black seed coat color had significant signal, excluding black seeds from the calibrations did not impact model accuracies. Calibrations for oil and protein developed in this study as well as earlier calibrations for a separate NIR analyzer of the same design were used to test the ability to transfer PLS regressions between platforms. PLS models built from data collected on one NIR analyzer had minimal differences in accuracy when applied to spectra collected from a sister device. Model transfer was more robust when spectra were trimmed from 910 to 1679 nm to 955-1635 nm due to divergence of edge wavelengths between the two devices. The ability to transfer calibrations between similar single seed NIR spectrometers facilitates broader adoption of this high-throughput, nondestructive, seed phenotyping technology.

  12. 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.

  13. Efective infrared reflectivity and dielectric function of polycrystalline alumina ceramics

    Czech Academy of Sciences Publication Activity Database

    Nuzhnyy, Dmitry; Petzelt, Jan; Borodavka, Fedir; Vaněk, Přemysl; Šimek, Daniel; Trunec, D.; Maca, K.

    2017-01-01

    Roč. 254, č. 5 (2017), s. 1-8, č. článku 1600607. ISSN 0370-1972 R&D Projects: GA ČR GA15-08389S Institutional support: RVO:68378271 Keywords : alumina * ceramics * effective dielectric function * effective medium approximation * geometrical resonances * infrared reflectivity Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.674, year: 2016

  14. 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.

  15. 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 !}.

  16. Far-infrared /FIR/ optical black bidirectional reflectance distribution function /BRDF/

    Science.gov (United States)

    Smith, S. M.

    1981-01-01

    A nonspecular reflectometer and its operation at far-infrared wavelengths are described. Large differences in nonspecular reflectance were found to exist between different optically black coatings. Normal incidence bidirectional reflectance distribution function /BRDF) measurements at wavelengths between 12 and 316 microns of three black coatings show that their mean BRDFs increase with wavelength. The specularity of two of these coatings also showed a strong wavelength dependence, while the specularity of one coating seemed independent of wavelength. The BRDF of one coating depended on the angle of incidence at 12 and 38 microns, but not at 316 microns. Beyond 200 microns, it was found necessary to correct the measurements for the beam spread of the instrument.

  17. 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.

  18. 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.

  19. The FTIR study of uranium oxides by the method of light pipe reflection spectroscopy

    International Nuclear Information System (INIS)

    Bao Zhu Yu; Hansen, W.N.

    1988-01-01

    Light pipe infrared reflection spectra of UO 2 , UO 3 , U 3 O 8 have been studied by using an FTIR spectrometer. The uranium oxide powders were ground to ensure fine particle size and distributed on the inner surface of a straight glass pipe with gold coating. The infrared beam from the inter-ferometer was focused into one end of the pipe at 45 0 incidence and then the transmitted beam was refocused by a pair of Cassegrainian type mirrors. The resultant spectra show the infrared characteristics of the ...-U-O-U-O-..., uranyl ion UO 2 2+ bond vibration and the active lattice vibrations predicted by group theory calculations. In comparison to the transmission spectra measured by authors or reported in literature, this 45 0 incident light pipe method as well as the previous light pipe method offer advantages of sensitivity, ease of acquisition and interpretation, and require a very small sample. It confirms the power of the light pipe method for studying powders and its special utility for the infrared studies of hazardous materials. (Author)

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

    Science.gov (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  5. 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.

  6. [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

  7. 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.

  8. 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.

  9. 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.

  10. Infrared analysis of thin films: amorphous, hydrogenated carbon on silicon

    International Nuclear Information System (INIS)

    Jacob, Wolfgang; Keudell, Achim von; Schwarz-Selinger, Thomas

    2000-01-01

    The infrared analysis of thin films on a thick substrate is discussed using the example of plasma-deposited, amorphous, hydrogenated carbon layers (a-C:H) on silicon substrates. The framework for the optical analysis of thin films is presented. The main characteristic of thin film optics is the occurrence of interference effects due to the coherent superposition of light multiply reflected at the various internal and external interfaces of the optical system. These interference effects lead to a sinusoidal variation of the transmitted and reflected intensity. As a consequence, the Lambert-Beer law is not applicable for the determination of the absorption coefficient of thin films. Furthermore, observable changes of the transmission and reflection spectra occur in the vicinity of strong absorption bands due to the Kramers-Kronig relation. For a sound data evaluation these effects have to be included in the analysis. To be able to extract the full information contained in a measured optical thin film spectrum, an experimentally measured spectrum has to be simulated using the full formalism including the Kramers-Kronig relation. Infrared absorption spectra and the resulting k spectra in the range of the CH vibrational bands around 3000 cm -1 are presented for a variety of a-C:H layers. The shape and the total intensity of the peak are quite sensitive to the film structure. Soft, polymerlike hydrocarbon layers are characterized by a well structured, intense IR absorption band, while hard, amorphous, hydrogenated carbon layers exhibit a structureless, broad IR absorption band with relative low intensity. The k spectra of the CH vibrational bands can be considered as fingerprint for the type of a-C:H film. (author)

  11. Infrared reflectance measurement for InN thin film characterization

    International Nuclear Information System (INIS)

    Fukui, K.; Kugumiya, Y.; Nakagawa, N.; Yamamoto, A.

    2006-01-01

    Infrared reflectance measurements of a series of InN thin films have been performed and attempt to derive carrier concentration and other physical constants for InN thin film characterization. Fitting calculations are performed by use of the dielectric function equation based on phonon-plasmon coupling model. Longitudinal and transverse optical phonon frequencies, plasma frequency and their damping parameters can be derived from fitting. From those results, electrical and phonon properties of InN and characterization of films are discussed. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Constrained energy minimization applied to apparent reflectance and single-scattering albedo spectra: a comparison

    Science.gov (United States)

    Resmini, Ronald G.; Graver, William R.; Kappus, Mary E.; Anderson, Mark E.

    1996-11-01

    Constrained energy minimization (CEM) has been applied to the mapping of the quantitative areal distribution of the mineral alunite in an approximately 1.8 km2 area of the Cuprite mining district, Nevada. CEM is a powerful technique for rapid quantitative mineral mapping which requires only the spectrum of the mineral to be mapped. A priori knowledge of background spectral signatures is not required. Our investigation applies CEM to calibrated radiance data converted to apparent reflectance (AR) and to single scattering albedo (SSA) spectra. The radiance data were acquired by the 210 channel, 0.4 micrometers to 2.5 micrometers airborne Hyperspectral Digital Imagery Collection Experiment sensor. CEM applied to AR spectra assumes linear mixing of the spectra of the materials exposed at the surface. This assumption is likely invalid as surface materials, which are often mixtures of particulates of different substances, are more properly modeled as intimate mixtures and thus spectral mixing analyses must take account of nonlinear effects. One technique for approximating nonlinear mixing requires the conversion of AR spectra to SSA spectra. The results of CEM applied to SSA spectra are compared to those of CEM applied to AR spectra. The occurrence of alunite is similar though not identical to mineral maps produced with both the SSA and AR spectra. Alunite is slightly more widespread based on processing with the SSA spectra. Further, fractional abundances derived from the SSA spectra are, in general, higher than those derived from AR spectra. Implications for the interpretation of quantitative mineral mapping with hyperspectral remote sensing data are discussed.

  13. Comparability of red/near-infrared reflectance and NDVI based on the spectral response function between MODIS and 30 other satellite sensors using rice canopy spectra.

    Science.gov (United States)

    Huang, Weijiao; Huang, Jingfeng; Wang, Xiuzhen; Wang, Fumin; Shi, Jingjing

    2013-11-26

    Long-term monitoring of regional and global environment changes often depends on the combined use of multi-source sensor data. The most widely used vegetation index is the normalized difference vegetation index (NDVI), which is a function of the red and near-infrared (NIR) spectral bands. The reflectance and NDVI data sets derived from different satellite sensor systems will not be directly comparable due to different spectral response functions (SRF), which has been recognized as one of the most important sources of uncertainty in the multi-sensor data analysis. This study quantified the influence of SRFs on the red and NIR reflectances and NDVI derived from 31 Earth observation satellite sensors. For this purpose, spectroradiometric measurements were performed for paddy rice grown under varied nitrogen levels and at different growth stages. The rice canopy reflectances were convoluted with the spectral response functions of various satellite instruments to simulate sensor-specific reflectances in the red and NIR channels. NDVI values were then calculated using the simulated red and NIR reflectances. The results showed that as compared to the Terra MODIS, the mean relative percentage difference (RPD) ranged from -12.67% to 36.30% for the red reflectance, -8.52% to -0.23% for the NIR reflectance, and -9.32% to 3.10% for the NDVI. The mean absolute percentage difference (APD) compared to the Terra MODIS ranged from 1.28% to 36.30% for the red reflectance, 0.84% to 8.71% for the NIR reflectance, and 0.59% to 9.32% for the NDVI. The lowest APD between MODIS and the other 30 satellite sensors was observed for Landsat5 TM for the red reflectance, CBERS02B CCD for the NIR reflectance and Landsat4 TM for the NDVI. In addition, the largest APD between MODIS and the other 30 satellite sensors was observed for IKONOS for the red reflectance, AVHRR1 onboard NOAA8 for the NIR reflectance and IKONOS for the NDVI. The results also indicated that AVHRRs onboard NOAA7-17 showed

  14. Discrimination of different red wine by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    Science.gov (United States)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Fourier-transform infrared spectroscopy (FT-IR) and two-dimensional infrared (2D IR) correlation spectroscopy were applied to analyze main components of liquid red wine with different sugar contents and volatilization residues of dry red wine from different manufactures. The infrared spectra, second derivative spectra of dry red wine show the typical peaks of alcohol, while the spectra of sweet wine are composed of the peaks of both alcohol and sugar, and the contribution of sugar enhanced as the increase of sugar content. Using principal component analysis (PCA) method, dry and sweet wine can be readily classified. Analysis of the infrared spectra of the volatilization residues of dry red wine samples from five different manufactures indicates that dry red wine may be composed of glycerol, carboxylic acids or esters and carboxyl ate, at the same time, different dry red wine show different characteristic peaks in the second derivative spectra and 2D IR correlation spectra, which can be used to discriminate the different manufactures and evaluate the quality of wine samples. The results suggested that infrared spectroscopy is a direct and effective method for the analysis of principle components of different red wines and discrimination of different red wines.

  15. Trasmission and Reflection (ATR)Far-Infrared Spectroscopy Applied in the Analysis of Cultural Heritage Materials

    OpenAIRE

    Kendix, Elsebeth Langholz

    2009-01-01

    FIR spectroscopy is an alternative way of collecting spectra of many inorganic pigments and corrosion products found on art objects, which is not normally observed in the MIR region. Most FIR spectra are traditionally collected in transmission mode but as a real novelty it is now also possible to record FIR spectra in ATR (Attenuated Total Reflectance) mode. In FIR transmission we employ polyethylene (PE) for preparation of pellets by embedding the sample in PE. Unfortunately, ...

  16. Visible/near-infrared spectral diversity from in situ observations of the Bagnold Dune Field sands in Gale Crater, Mars

    Science.gov (United States)

    Johnson, Jeffrey R.; Achilles, Cherie; Bell, James F.; Bender, Steve; Cloutis, Edward; Ehlmann, Bethany; Fraeman, Abigail; Gasnault, Olivier; Hamilton, Victoria E.; Le Mouélic, Stéphane; Maurice, Sylvestre; Pinet, Patrick; Thompson, Lucy; Wellington, Danika; Wiens, Roger C.

    2017-12-01

    As part of the Bagnold Dune campaign conducted by Mars Science Laboratory rover Curiosity, visible/near-infrared reflectance spectra of dune sands were acquired using Mast Camera (Mastcam) multispectral imaging (445-1013 nm) and Chemistry and Camera (ChemCam) passive point spectroscopy (400-840 nm). By comparing spectra from pristine and rover-disturbed ripple crests and troughs within the dune field, and through analysis of sieved grain size fractions, constraints on mineral segregation from grain sorting could be determined. In general, the dune areas exhibited low relative reflectance, a weak 530 nm absorption band, an absorption band near 620 nm, and a spectral downturn after 685 nm consistent with olivine-bearing sands. The finest grain size fractions occurred within ripple troughs and in the subsurface and typically exhibited the strongest 530 nm bands, highest relative reflectances, and weakest red/near-infrared ratios, consistent with a combination of crystalline and amorphous ferric materials. Coarser-grained samples were the darkest and bluest and exhibited weaker 530 nm bands, lower relative reflectances, and stronger downturns in the near-infrared, consistent with greater proportions of mafic minerals such as olivine and pyroxene. These grains were typically segregated along ripple crests and among the upper surfaces of grain flows in disturbed sands. Sieved dune sands exhibited progressive decreases in reflectance with increasing grain size, as observed in laboratory spectra of olivine size separates. The continuum of spectral features observed between the coarse- and fine-grained dune sands suggests that mafic grains, ferric materials, and air fall dust mix in variable proportions depending on aeolian activity and grain sorting.

  17. 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

  18. 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

  19. 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

  20. Far-infrared phonon spectroscopy of Pb1-xMn xTe layers grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Romcevic, N.; Nadolny, A.J.; Romcevic, M.; Story, T.; Taliashvili, B.; Milutinovic, A.; Trajic, J.; Lusakowska, E.; Vasiljevic-Radovic, D.; Domukhovski, V.; Osinniy, V.; Hadzic, B.; Dziawa, P.

    2007-01-01

    In this paper we used far-infrared spectroscopy, reflection high energy electron diffraction (RHEED), X-ray diffraction and atomic force microscopy (AFM) to investigate structural and optical properties of Pb 1-x Mn x Te layers grown by molecular beam epitaxy (MBE). A numerical model for calculating the reflectivity coefficient for complex systems which include films, buffer layer and substrate has been applied. The infrared reflectivity spectra consist of Pb 1-x Mn x Te phonons, which exhibit intermediate one-two mode behavior, and MnTe phonons. A good agreement between calculated and experimental spectra is achieved. We registered the local distribution of Mn impurities depending on substrate type. For films growth on BaF 2 substrate we registered the orthorhombic local structure of MnTe clusters, while in the case of KCl substrate this structure is cubic. The Pb 1-x Mn x Te long wavelength optical phonons were described by the modified Genzel's model

  1. Exploring H2O Prominence in Reflection Spectra of Cool Giant Planets

    Science.gov (United States)

    MacDonald, Ryan J.; Marley, Mark S.; Fortney, Jonathan J.; Lewis, Nikole K.

    2018-05-01

    The H2O abundance of a planetary atmosphere is a powerful indicator of formation conditions. Inferring H2O in the solar system giant planets is challenging, due to condensation depleting the upper atmosphere of water vapor. Substantially warmer hot Jupiter exoplanets readily allow detections of H2O via transmission spectroscopy, but such signatures are often diminished by the presence of clouds composed of other species. In contrast, highly scattering water clouds can brighten planets in reflected light, enhancing molecular signatures. Here, we present an extensive parameter space survey of the prominence of H2O absorption features in reflection spectra of cool (T eff clouds brighten the planet: T eff ∼ 150 K, g ≳ 20 ms‑2, f sed ≳ 3, m ≲ 10× solar. In contrast, planets with g ≲ 20 ms‑2 and T eff ≳ 180 K display substantially prominent H2O features embedded in the Rayleigh scattering slope from 0.4 to 0.73 μm over a wide parameter space. High f sed enhances H2O features around 0.94 μm, and enables these features to be detected at lower temperatures. High m results in dampened H2O absorption features, due to water vapor condensing to form bright, optically thick clouds that dominate the continuum. We verify these trends via self-consistent modeling of the low-gravity exoplanet HD 192310c, revealing that its reflection spectrum is expected to be dominated by H2O absorption from 0.4 to 0.73 μm for m ≲ 10× solar. Our results demonstrate that H2O is manifestly detectable in reflected light spectra of cool giant planets only marginally warmer than Jupiter, providing an avenue to directly constrain the C/O and O/H ratios of a hitherto unexplored population of exoplanetary atmospheres.

  2. 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).

  3. ChemCam passive reflectance spectroscopy of surface materials at the Curiosity landing site, Mars

    Science.gov (United States)

    Johnson, Jeffrey R.; Bell, J. F.; Bender, S.; Blaney, D.; Cloutis, E.; DeFlores, L.; Ehlmann, B.; Gasnault, O.; Gondet, B.; Kinch, K.; Lemmon, M.; Le Mouélic, S.; Maurice, S.; Rice, M.; Wiens, R. C.

    2015-03-01

    The spectrometers on the Mars Science Laboratory (MSL) ChemCam instrument were used in passive mode to record visible/near-infrared (400-840 nm) radiance from the martian surface. Using the onboard ChemCam calibration targets' housing as a reflectance standard, we developed methods to collect, calibrate, and reduce radiance observations to relative reflectance. Such measurements accurately reproduce the known reflectance spectra of other calibration targets on the rover, and represent the highest spatial resolution (0.65 mrad) and spectral sampling (rocks and soils match those from orbital observations and multispectral data from the MSL Mastcam camera. Preliminary analyses of the band depths, spectral slopes, and reflectance ratios of the more than 2000 spectra taken during the first year of MSL operations demonstrate at least six spectral classes of materials distinguished by variations in ferrous and ferric components. Initial comparisons of ChemCam spectra to laboratory spectra of minerals and Mars analog materials demonstrate similarities with palagonitic soils and indications of orthopyroxene in some dark rocks. Magnesium-rich "raised ridges" tend to exhibit distinct near-infrared slopes. The ferric absorption downturn typically found for martian materials at rocks and drill tailings, consistent with their more ferrous nature. Calcium-sulfate veins exhibit the highest relative reflectances observed, but are still relatively red owing to the effects of residual dust. Such dust is overall less prominent on rocks sampled within the "blast zone" immediately surrounding the landing site. These samples were likely affected by the landing thrusters, which partially removed the ubiquitous dust coatings. Increased dust coatings on the calibration targets during the first year of the mission were documented by the ChemCam passive measurements as well. Ongoing efforts to model and correct for this dust component should improve calibration of the relative reflectance

  4. Properties of interstellar dust in reflection nebulae

    International Nuclear Information System (INIS)

    Sellgren, K.

    1988-01-01

    Observations of interstellar dust in reflection nebulae are the closest analog in the interstellar medium to studies of cometary dust in our solar system. The presence of a bright star near the reflection nebula dust provides the opportunity to study both the reflection and emission characteristics of interstellar dust. At 0.1 to 1 micrometer, the reflection nebula emission is due to starlight scattered by dust. The albedo and scattering phase function of the dust is determined from observations of the scattered light. At 50 to 200 micrometers, thermal emission from the dust in equilibrium with the stellar radiation field is observed. The derived dust temperature determines the relative values of the absorption coefficient of the dust at wavelengths where the stellar energy is absorbed and at far infrared wavelengths where the absorbed energy is reradiated. These emission mechanisms directly relate to those seen in the near and mid infrared spectra of comets. In a reflection nebula the dust is observed at much larger distances from the star than in our solar system, so that the equilibrium dust temperature is 50 K rather than 300 K. Thus, in reflection nebulae, thermal emission from dust is emitted at 50 to 200 micrometer

  5. 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.

  6. Short-Wavelength Infrared (SWIR) spectroscopy of low-grade metamorphic volcanic rocks of the Pilbara Craton

    NARCIS (Netherlands)

    Abweny, Mohammad S.; van Ruitenbeek, Frank J A; de Smeth, Boudewijn; Woldai, Tsehaie; van der Meer, Freek D.; Cudahy, Thomas; Zegers, Tanja; Blom, Jan Kees; Thuss, Barbara

    This paper shows the results of Short-Wavelength Infrared (SWIR) spectroscopy investigations of volcanic rocks sampled from low-grade metamorphic greenstone belts of the Archean Pilbara Craton in Western Australia. From the reflectance spectra a range of spectrally active minerals were identified,

  7. Differentiation of Body Fluid Stains on Fabrics Using External Reflection Fourier Transform Infrared Spectroscopy (FT-IR) and Chemometrics.

    Science.gov (United States)

    Zapata, Félix; de la Ossa, Ma Ángeles Fernández; García-Ruiz, Carmen

    2016-04-01

    Body fluids are evidence of great forensic interest due to the DNA extracted from them, which allows genetic identification of people. This study focuses on the discrimination among semen, vaginal fluid, and urine stains (main fluids in sexual crimes) placed on different colored cotton fabrics by external reflection Fourier transform infrared spectroscopy (FT-IR) combined with chemometrics. Semen-vaginal fluid mixtures and potential false positive substances commonly found in daily life such as soaps, milk, juices, and lotions were also studied. Results demonstrated that the IR spectral signature obtained for each body fluid allowed its identification and the correct classification of unknown stains by means of principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA). Interestingly, results proved that these IR spectra did not show any bands due to the color of the fabric and no substance of those present in daily life which were analyzed, provided a false positive. © The Author(s) 2016.

  8. Quantitative evaluation of multiple adulterants in roasted coffee by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) and chemometrics.

    Science.gov (United States)

    Reis, Nádia; Franca, Adriana S; Oliveira, Leandro S

    2013-10-15

    The current study presents an application of Diffuse Reflectance Infrared Fourier Transform Spectroscopy for detection and quantification of fraudulent addition of commonly employed adulterants (spent coffee grounds, coffee husks, roasted corn and roasted barley) to roasted and ground coffee. Roasted coffee samples were intentionally blended with the adulterants (pure and mixed), with total adulteration levels ranging from 1% to 66% w/w. Partial Least Squares Regression (PLS) was used to relate the processed spectra to the mass fraction of adulterants and the model obtained provided reliable predictions of adulterations at levels as low as 1% w/w. A robust methodology was implemented that included the detection of outliers. High correlation coefficients (0.99 for calibration; 0.98 for validation) coupled with low degrees of error (1.23% for calibration; 2.67% for validation) confirmed that DRIFTS can be a valuable analytical tool for detection and quantification of adulteration in ground, roasted coffee. Copyright © 2013 Elsevier B.V. All rights reserved.

  9. Direct determination of lycopene content in tomatoes (Lycopersicon esculentum) by attenuated total reflectance infrared spectroscopy and multivariate analysis.

    Science.gov (United States)

    Halim, Yuwana; Schwartz, Steven J; Francis, David; Baldauf, Nathan A; Rodriguez-Saona, Luis E

    2006-01-01

    Lycopene is a potent antioxidant that has been shown to play critical roles in disease prevention. Efficient assays for detection and quantification of lycopene are desirable as alternatives to time- and labor-intensive methods. Attenuated total reflectance infrared (ATR-IR) spectroscopy was used for quantification of lycopene in tomato varieties. Calibration models were developed by partial least-squares regression (PLSR) using quantitative measures of lycopene concentration from liquid chromatography as reference method. IR spectra showed a distinct marker band at 957 cm(-1) for trans Carbon-Hydrogen (CH) deformation vibration of lycopene. PLSR models predicted the lycopene content accurately and reproducibly with a correlation coefficient (sigma) of 0.96 and standard error of cross-validation ATR-IR spectroscopy allowed for rapid, simple, and accurate determination of lycopene in tomatoes with minimal sample preparation. Results suggest that the ATR-IR method is applicable for high-throughput quantitative analysis and screening for lycopene in tomatoes.

  10. Reflectance spectra characteristics from an SPR grating fabricated by nano-imprint lithography technique for biochemical nanosensor applications

    Science.gov (United States)

    Setiya Pradana, Jalu; Hidayat, Rahmat

    2018-04-01

    In this paper, we report our research work on developing a Surface Plasmon Resonance (SPR) element with sub-micron (hundreds of nanometers) periodicity grating structure. This grating structure was fabricated by using a simple nano-imprint lithography technique from an organically siloxane polymers, which was then covered by nanometer thin gold layer. The formed grating structure was a very well defined square-shaped periodic structure. The measured reflectance spectra indicate the SPR wave excitation on this grating structure. For comparison, the simulations of reflectance spectra have been also carried out by using Rigorous Coupled-Wave Analysis (RCWA) method. The experimental results are in very good agreement with the simulation results.

  11. Freshness assessment of thawed and chilled cod fillets packed in modified atmosphere using near-infrared spectroscopy

    DEFF Research Database (Denmark)

    Bøknæs, Niels; Jensen, K.N.; Andersen, Charlotte Møller

    2002-01-01

    Near-infrared reflectance (NIR) spectra was recorded of 105 samples of cod mince prepared from chill stored thawed cod fillets of varying quality in modified atmosphere packaging (MAP). Traditional chemical, physical, microbiological and sensory quality methods developed for assessing fresh fish...

  12. TERAHERTZ REFLECTANCE SPECTRA OF SKIN DERMATITIS AND MORPHOLOGICAL CHANGES

    Directory of Open Access Journals (Sweden)

    E. A. Strepitov

    2013-05-01

    Full Text Available The article deals withthe diagnostics possibility of dermatitis and morphological changes of human skin using terahertz frequency range equal to 2,0¸0,05 THz. Features of different types of human skin diseases occur in vivo over the entire frequency range, especially in the field of vibration: 2,0¸1,5 THz. They were caused by the backscattering on skin new formations in its upper layers. In terahertz reflection spectra spectral lines of different dermatitis, age spots, haematoma are well distinguishable. Terahertz radiation penetrates well through the medical bandages. At the same time in a single scan, lasting about one minute, the spectrum is processed not only of the bandages, but of different skin layers.

  13. Ground-Based VIS/NIR Reflectance Spectra of 25143 Itokawa: What Hayabusa will See and How Ground-Based Data can Augment Analyses

    Science.gov (United States)

    Vilas, Faith; Abell, P. A.; Jarvis, K. S.

    2004-01-01

    Planning for the arrival of the Hayabusa spacecraft at asteroid 25143 Itokawa includes consideration of the expected spectral information to be obtained using the AMICA and NIRS instruments. The rotationally-resolved spatial coverage the asteroid we have obtained with ground-based telescopic spectrophotometry in the visible and near-infrared can be utilized here to address expected spacecraft data. We use spectrophotometry to simulate the types of data that Hayabusa will receive with the NIRS and AMICA instruments, and will demonstrate them here. The NIRS will cover a wavelength range from 0.85 m, and have a dispersion per element of 250 Angstroms. Thus, we are limited in coverage of the 1.0 micrometer and 2.0 micrometer mafic silicate absorption features. The ground-based reflectance spectra of Itokawa show a large component of olivine in its surface material, and the 2.0 micrometer feature is shallow. Determining the olivine to pyroxene abundance ratio is critically dependent on the attributes of the 1.0- and 2.0 micrometer features. With a cut-off near 2,1 micrometer the longer edge of the 2.0- feature will not be obtained by NIRS. Reflectance spectra obtained using ground-based telescopes can be used to determine the regional composition around space-based spectral observations, and possibly augment the longer wavelength spectral attributes. Similarly, the shorter wavelength end of the 1.0 micrometer absorption feature will be partially lost to the NIRS. The AMICA filters mimic the ECAS filters, and have wavelength coverage overlapping with the NIRS spectral range. We demonstrate how merging photometry from AMICA will extend the spectral coverage of the NIRS. Lessons learned from earlier spacecraft to asteroids should be considered.

  14. RESEARCH OF THE ENTRANCE ANGLE EFFECT ON THE REFLECTANCE SPECTRA OF THE STAINLESS STEEL SURFACE OXIDIZED BY PULSED LASER RADIATION

    Directory of Open Access Journals (Sweden)

    V. P. Veiko

    2016-05-01

    Full Text Available Subject of Research.Oxide films on the metal surfaces can be obtained both by surface-uniform infrared heating and local laser treatment e.g. by sequence of nanosecond laser pulses. Due to interference in created films the coloration of treated area is observed. The present work shows the results of spectrophotometric measurements for various light entrance angles in the range of 10-60°. Method. AISI 304 stainless steel plates were oxidized by two methods: in muffle furnace FM - 10 (Т= 500-600° С, t = 5-7 min. and at line-by-line scanning by sequence of nanosecond laser pulses (λ = 1.06 μm, τ =100 ns, r = 25 μm,q=2.91∙107 W/cm2, Nx = 30, Ny = 1. Surface research in optical resolution was realized by Carl Zeiss Axio Imager A1M. Reflectance spectra were obtained with spectrophotometer Lambda Perkin 1050 with integrating sphere at different fixed light incidence angles. Topographic features were detected by scanning probe microscopy investigation with NanoEducator equipment. Main Results. The quantitative surface geometry characteristics of AISI 304 stainless steel patterns treated by different methods are obtained. It was found that the increase of light entrance angle has no influence on the form of reflection coefficient dependence from a wavelength, but a blue-shift occurs especially for the case of laser treatment. This difference can be caused by surface topology formed by laser heating and variety of oxide film thickness. This effect results in more significant change in observed sample color for laser treatment then for infrared heating. Practical Relevance. The results obtained in the present work can be used to implement a new element of product protection against forgery with the product marking.

  15. Grazing incidence infrared reflectivity of La1.85Sr0.15CuO4 and NbN

    NARCIS (Netherlands)

    Somal, HS; Feenstra, BJ; Schutzmann, J; Kim, JH; Barber, ZH; Duijn, VHM; Hien, NT; Menovsky, AA; Palumbo, M; vanderMarel, D

    1996-01-01

    Infrared reflectivity measurements, using p-polarized light at a grazing angle of incidence, show an increased sensitivity to the optical conductivity of highly reflecting superconducting materials. We demonstrate that when this measurement technique is applied to the conventional s-wave

  16. 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.

  17. Near-infrared spectra of Penicillium camemberti strains separated by extended multiplicative signal correction improved prediction of physical and chemical variations

    DEFF Research Database (Denmark)

    Decker, Marianne; Nielsen, Per Væggemose; Martens, Harald

    2005-01-01

    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...

  18. 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).

  19. 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.

  20. 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.

  1. 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.

  2. Resonant Raman and FTIR spectra of carbon doped GaN

    Science.gov (United States)

    Ito, S.; Kobayashi, H.; Araki, K.; Suzuki, K.; Sawaki, N.; Yamashita, K.; Honda, Y.; Amano, H.

    2015-03-01

    Intentionally carbon (C) doped (0 0 0 1)GaN was grown using C2H2 on a sapphire substrate by metalorganic vapor phase epitaxy. Optical spectra of the heavily doped samples were investigated at room temperature. In Raman spectra excited by the 325 nm line of a He-Cd laser, multiple LO phonon scattering signals up to 7th order were observed, and the A1(LO) phonon energy was determined to be 737.5 cm-1 (91.45 meV). In infrared reflectance spectra, on the other hand, a local vibration mode was found at 777.5 cm-1, which is attributed to a Ga-C bond in the GaN matrix suggesting that the C sits on an N site (CN). In spite of the strong suggestion of CN, the samples did not show p-type conduction. Possible origin of the carrier compensation is discussed in relation to the enhancement of defect related yellow luminescence in the photoluminescence spectra.

  3. 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.

  4. CO Adsorption and Oxidation at the Catalyst-Water Interface: An Investigation by Attenuated Total Reflection Infrared Spectroscopy.

    NARCIS (Netherlands)

    Ebbesen, S.D.; Mojet, Barbara; Lefferts, Leonardus

    2006-01-01

    Adsorption of carbon monoxide and oxidation of preadsorbed carbon monoxide from gas and aqueous phases were studied on a platinum catalyst deposited on a ZnSe internal reflection element (IRE) using attenuated total reflection infrared (ATR-IR) spectroscopy. The results of this study convincingly

  5. Classification of pumpkin seed oils according to their species and genetic variety by attenuated total reflection Fourier-transform infrared spectroscopy.

    Science.gov (United States)

    Saucedo-Hernández, Yanelis; Lerma-García, María Jesús; Herrero-Martínez, José Manuel; Ramis-Ramos, Guillermo; Jorge-Rodríguez, Elisa; Simí-Alfonso, Ernesto F

    2011-04-27

    Attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR), followed by multivariate treatment of the spectral data, was used to classify seed oils of the genus Cucurbita (pumpkins) according to their species as C. maxima, C. pepo, and C. moschata. Also, C. moschata seed oils were classified according to their genetic variety as RG, Inivit C-88, and Inivit C-2000. Up to 23 wavelength regions were selected on the spectra, each region corresponding to a peak or shoulder. The normalized absorbance peak areas within these regions were used as predictors. Using linear discriminant analysis (LDA), an excellent resolution among all categories concerning both Cucurbita species and C. moschata varieties was achieved. The proposed method was straightforward and quick and can be easily implemented. Quality control of pumpkin seed oils is important because Cucurbita species and genetic variety are both related to the pharmaceutical properties of the oils.

  6. 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).

  7. In Situ Infrared Spectroscopy of Oligoaniline Intermediates Created under Alkaline Conditions.

    Science.gov (United States)

    Šeděnková, Ivana; Stejskal, Jaroslav; Trchová, Miroslava

    2014-12-26

    The progress of the oxidation of aniline with ammonium peroxydisulfate in an alkaline aqueous medium has been monitored in situ by attenuated total reflection (ATR) Fourier transform infrared spectroscopy. The growth of the microspheres and of the film at the ATR crystal surface, as well as the changes proceeding in the surrounding aqueous medium, are reflected in the spectra. The evolution of the spectra and the changes in the molecular structure occurring during aniline oxidation in alkaline medium are discussed with the help of differential spectra. Several processes connected with the various stages of aniline oxidation were distinguished. The progress of hydrolysis of the aniline in water and further an oxidation of aminophenol to benzoquinone imines in the presence of peroxydisulfate in alkaline medium have been detected in the spectra in real time. The precipitated solid oxidation product was analyzed by mass spectrometry. It is composed of oligomers, mainly trimers to octamers, of various molecular structures incorporating in addition to aniline constitutional units also p-benzoquinone or p-benzoquinoneimine moieties.

  8. Mix ratio measurements of pozzolanic blends by Fourier transform infrared-attenuated total reflectance method

    International Nuclear Information System (INIS)

    Rebagay, T.V.; Dodd, D.A.

    1992-07-01

    The disposal of low-level radioactive liquid wastes at the Hanford Site near Richland, Washington, involves mixing the wastes with pozzolanic grout-forming solid blends. Checking the quality of each blend component and its mix ratio will ensure processibility of the blend and the long-term performance of the resulting waste grout. In earlier work at Hanford laboratories, Fourier transform infrared-transmission method (FTIR-TR) using KBr pellet was applied successfully in the analysis of blends consisting of cement, fly ash, and clays. This method involves time-consuming sample preparation resulting in slow turnaround for repetitive sampling. Because reflection methods do not require elaborate sample preparation, they have the potential to reduce turnaround analysis time. Neat samples may be examined making these methods attractive for quality control. This study investigates the capability of Fourier transform infrared-attenuated total reflectance method (FTIR-ATR) to analyze pozzolanic blends

  9. Capabilities and limitations of handheld Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) for the analysis of colourants and binders in 20th-century reverse paintings on glass

    Science.gov (United States)

    Steger, Simon; Stege, Heike; Bretz, Simone; Hahn, Oliver

    2018-04-01

    A non-invasive method has been carried out to show the capabilities and limitations of Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) for identifying of colourants and binders in modern reverse glass paintings. For this purpose, the reverse glass paintings "Zwei Frauen am Tisch" (1920-22), "Bäume" (1946) (both by Heinrich Campendonk), "Lofoten" (1933) (Edith Campendonk-van Leckwyck) and "Ohne Titel" (1954) (Marianne Uhlenhuth), were measured. In contrast to other techniques (e.g. panel and mural painting), the paint layers are applied in reverse succession. In multi-layered paint systems, the front paint layer may no longer be accessible. The work points out the different spectral appearance of a given substance (gypsum, basic lead white) in reverse glass paintings. However, inverted bands, band overlapping and derivative-shaped spectral features can be interpreted by comparing the spectra from the paintings with spectra from pure powders and pigment/linseed oil mock-ups. Moreover, the work focuses on this method's capabilities in identifying synthetic organic pigments (SOP). Reference spectra of three common SOP (PG7, PY1, PR83) were obtained from powders and historical colour charts. We identified PR83 and PY1 in two reverse glass paintings, using the measured reference spectra. The recorded DRIFTS spectra of pure linseed oil, gum Arabic, mastic, polyvinyl acetate resin and bees wax can be used to classify the binding media of the measured paintings.

  10. 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.

  11. 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.

  12. 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....

  13. 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.

  14. Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

    Science.gov (United States)

    Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.

    2017-07-01

    The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

  15. The application of Near-Infrared Reflectance Spectroscopy (NIRS) to detect melamine adulteration of soya bean meal.

    Science.gov (United States)

    Haughey, Simon A; Graham, Stewart F; Cancouët, Emmanuelle; Elliott, Christopher T

    2013-02-15

    Soya bean products are used widely in the animal feed industry as a protein based feed ingredient and have been found to be adulterated with melamine. This was highlighted in the Chinese scandal of 2008. Dehulled soya (GM and non-GM), soya hulls and toasted soya were contaminated with melamine and spectra were generated using Near Infrared Reflectance Spectroscopy (NIRS). By applying chemometrics to the spectral data, excellent calibration models and prediction statistics were obtained. The coefficients of determination (R(2)) were found to be 0.89-0.99 depending on the mathematical algorithm used, the data pre-processing applied and the sample type used. The corresponding values for the root mean square error of calibration and prediction were found to be 0.081-0.276% and 0.134-0.368%, respectively, again depending on the chemometric treatment applied to the data and sample type. In addition, adopting a qualitative approach with the spectral data and applying PCA, it was possible to discriminate between the four samples types and also, by generation of Cooman's plots, possible to distinguish between adulterated and non-adulterated samples. Copyright © 2012 Elsevier Ltd. All rights reserved.

  16. Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements.

    Science.gov (United States)

    Bai, Wenming; Yoshimura, Norio; Takayanagi, Masao; Che, Jingai; Horiuchi, Naomi; Ogiwara, Isao

    2016-06-28

    Nondestructive prediction of ingredient contents of farm products is useful to ship and sell the products with guaranteed qualities. Here, near-infrared spectroscopy is used to predict nondestructively total sugar, total organic acid, and total anthocyanin content in each blueberry. The technique is expected to enable the selection of only delicious blueberries from all harvested ones. The near-infrared absorption spectra of blueberries are measured with the diffuse reflectance mode at the positions not on the calyx. The ingredient contents of a blueberry determined by high-performance liquid chromatography are used to construct models to predict the ingredient contents from observed spectra. Partial least squares regression is used for the construction of the models. It is necessary to properly select the pretreatments for the observed spectra and the wavelength regions of the spectra used for analyses. Validations are necessary for the constructed models to confirm that the ingredient contents are predicted with practical accuracies. Here we present a protocol to construct and validate the models for nondestructive prediction of ingredient contents in blueberries by near-infrared spectroscopy.

  17. Reconstruction of structural damage based on reflection intensity spectra of fiber Bragg gratings

    International Nuclear Information System (INIS)

    Huang, Guojun; Wei, Changben; Chen, Shiyuan; Yang, Guowei

    2014-01-01

    We present an approach for structural damage reconstruction based on the reflection intensity spectra of fiber Bragg gratings (FBGs). Our approach incorporates the finite element method, transfer matrix (T-matrix), and genetic algorithm to solve the inverse photo-elastic problem of damage reconstruction, i.e. to identify the location, size, and shape of a defect. By introducing a parameterized characterization of the damage information, the inverse photo-elastic problem is reduced to an optimization problem, and a relevant computational scheme was developed. The scheme iteratively searches for the solution to the corresponding direct photo-elastic problem until the simulated and measured (or target) reflection intensity spectra of the FBGs near the defect coincide within a prescribed error. Proof-of-concept validations of our approach were performed numerically and experimentally using both holed and cracked plate samples as typical cases of plane-stress problems. The damage identifiability was simulated by changing the deployment of the FBG sensors, including the total number of sensors and their distance to the defect. Both the numerical and experimental results demonstrate that our approach is effective and promising. It provides us with a photo-elastic method for developing a remote, automatic damage-imaging technique that substantially improves damage identification for structural health monitoring. (paper)

  18. 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

  19. 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

  20. 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.

  1. Regional calibration models for predicting loblolly pine tracheid properties using near-infrared spectroscopy

    Science.gov (United States)

    Mohamad Nabavi; Joseph Dahlen; Laurence Schimleck; Thomas L. Eberhardt; Cristian Montes

    2018-01-01

    This study developed regional calibration models for the prediction of loblolly pine (Pinus taeda) tracheid properties using near-infrared (NIR) spectroscopy. A total of 1842 pith-to-bark radial strips, aged 19–31 years, were acquired from 268 trees from 109 stands across the southeastern USA. Diffuse reflectance NIR spectra were collected at 10-mm...

  2. Far infrared properties of PbTe doped with cerium

    International Nuclear Information System (INIS)

    Nikolic, P.M.; Koenig, W.; Vujatovic, S.S.; Blagojevic, V.; Lukovic, D.; Savic, S.; Radulovic, K.; Urosevic, D.; Nikolic, M.V.

    2007-01-01

    Single crystal samples of lead telluride doped with cerium were made using the Bridgman method. Far infrared reflectivity spectra in the temperature range from 10 to 300 K are presented. The experimental data were numerically analyzed using a fitting procedure based on the plasmon-phonon interaction model and optical parameters were determined. Two additional local modes were observed at about 138 and 337 cm -1 . The origin of these local vibrational impurity modes was discussed

  3. Soil moisture estimation using reflected solar and emitted thermal infrared radiation

    Science.gov (United States)

    Jackson, R. D.; Cihlar, J.; Estes, J. E.; Heilman, J. L.; Kahle, A.; Kanemasu, E. T.; Millard, J.; Price, J. C.; Wiegand, C. L.

    1978-01-01

    Classical methods of measuring soil moisture such as gravimetric sampling and the use of neutron moisture probes are useful for cases where a point measurement is sufficient to approximate the water content of a small surrounding area. However, there is an increasing need for rapid and repetitive estimations of soil moisture over large areas. Remote sensing techniques potentially have the capability of meeting this need. The use of reflected-solar and emitted thermal-infrared radiation, measured remotely, to estimate soil moisture is examined.

  4. IRAS surface brightness maps of visible reflection nebulae: evidence for non-equilibrium infrared emission

    International Nuclear Information System (INIS)

    Castelaz, M.W.; Werner, M.W.; Sellgren, K.

    1986-01-01

    Surface brightness maps at 12, 25, 60, and 100 microns of 16 visible reflection nebulae were extracted from the Infrared Astronomy Satellite (IRAS) database. The maps were produced by coadding IRAS survey scans over areas centered on the illuminating stars, and have spatial resolutions of 0.9' x 4' at 12 and 25 microns, 1.8' x 4.5' at 60 microns, and 3.6' x 5' at 100 microns. Extended emission in the four IRAS bandpasses was detected in fourteen of the reflection nebulae. The IRAS data were used to measure the flux of the infrared emission associated with each source. The energy distributions show that the 12 micron flux is greater than the 25 micron flux in 11 of the nebulae, and the peak flux occurs in the 60 or 100 micron bandpass in all 16 nebular. The 60 and 100 micron flux can be approximated by blackbodies with temperatures between 30 and 50 K, consistent with temperatures expected from extrapolation of greybody fits to the 60 and 100 micron data. The excess 12 and 25 micron emission is attributed to a nonequilibrium process such as emission from thermal fluctuations of very small grains excited by single ultraviolet photons, or emission from polycyclic aromatic hydrocarbons (PAHs) excited by ultraviolet radiation. The common features of the energy distributions of the 16 reflection nebulae, also seen in the reflection nebulae associated with the Pleiades, suggest that PAHs or very small grains may be found in most reflection nebulae

  5. 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.

  6. Leaf Chlorophyll Content Estimation of Winter Wheat Based on Visible and Near-Infrared Sensors.

    Science.gov (United States)

    Zhang, Jianfeng; Han, Wenting; Huang, Lvwen; Zhang, Zhiyong; Ma, Yimian; Hu, Yamin

    2016-03-25

    The leaf chlorophyll content is one of the most important factors for the growth of winter wheat. Visual and near-infrared sensors are a quick and non-destructive testing technology for the estimation of crop leaf chlorophyll content. In this paper, a new approach is developed for leaf chlorophyll content estimation of winter wheat based on visible and near-infrared sensors. First, the sliding window smoothing (SWS) was integrated with the multiplicative scatter correction (MSC) or the standard normal variable transformation (SNV) to preprocess the reflectance spectra images of wheat leaves. Then, a model for the relationship between the leaf relative chlorophyll content and the reflectance spectra was developed using the partial least squares (PLS) and the back propagation neural network. A total of 300 samples from areas surrounding Yangling, China, were used for the experimental studies. The samples of visible and near-infrared spectroscopy at the wavelength of 450,900 nm were preprocessed using SWS, MSC and SNV. The experimental results indicate that the preprocessing using SWS and SNV and then modeling using PLS can achieve the most accurate estimation, with the correlation coefficient at 0.8492 and the root mean square error at 1.7216. Thus, the proposed approach can be widely used for winter wheat chlorophyll content analysis.

  7. Comparison of Portable and Bench-Top Spectrometers for Mid-Infrared Diffuse Reflectance Measurements of Soils.

    Science.gov (United States)

    Hutengs, Christopher; Ludwig, Bernard; Jung, András; Eisele, Andreas; Vohland, Michael

    2018-03-27

    Mid-infrared (MIR) spectroscopy has received widespread interest as a method to complement traditional soil analysis. Recently available portable MIR spectrometers additionally offer potential for on-site applications, given sufficient spectral data quality. We therefore tested the performance of the Agilent 4300 Handheld FTIR (DRIFT spectra) in comparison to a Bruker Tensor 27 bench-top instrument in terms of (i) spectral quality and measurement noise quantified by wavelet analysis; (ii) accuracy of partial least squares (PLS) calibrations for soil organic carbon (SOC), total nitrogen (N), pH, clay and sand content with a repeated cross-validation analysis; and (iii) key spectral regions for these soil properties identified with a Monte Carlo spectral variable selection approach. Measurements and multivariate calibrations with the handheld device were as good as or slightly better than Bruker equipped with a DRIFT accessory, but not as accurate as with directional hemispherical reflectance (DHR) data collected with an integrating sphere. Variations in noise did not markedly affect the accuracy of multivariate PLS calibrations. Identified key spectral regions for PLS calibrations provided a good match between Agilent and Bruker DHR data, especially for SOC and N. Our findings suggest that portable FTIR instruments are a viable alternative for MIR measurements in the laboratory and offer great potential for on-site applications.

  8. Fourier emission infrared microspectrophotometer for surface analysis. I - Application to lubrication problems

    Science.gov (United States)

    Lauer, J. L.; King, V. W.

    1979-01-01

    A far-infrared interferometer was converted into an emission microspectrophotometer for surface analysis. To cover the mid-infrared as well as the far-infrared the Mylar beamsplitter was made replaceable by a germanium-coated salt plate, and the Moire fringe counting system used to locate the moveable Michelson mirror was improved to read 0.5 micron of mirror displacement. Digital electronics and a dedicated minicomputer were installed for data collection and processing. The most critical element for the recording of weak emission spectra from small areas was, however, a reflecting microscope objective and phase-locked signal detection with simultaneous referencing to a blackbody source. An application of the technique to lubrication problems is shown.

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

    Science.gov (United States)

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

    2016-02-01

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

  10. Disposable attenuated total reflection-infrared crystals from silicon wafer: a versatile approach to surface infrared spectroscopy.

    Science.gov (United States)

    Karabudak, Engin; Kas, Recep; Ogieglo, Wojciech; Rafieian, Damon; Schlautmann, Stefan; Lammertink, R G H; Gardeniers, Han J G E; Mul, Guido

    2013-01-02

    Attenuated total reflection-infrared (ATR-IR) spectroscopy is increasingly used to characterize solids and liquids as well as (catalytic) chemical conversion. Here we demonstrate that a piece of silicon wafer cut by a dicing machine or cleaved manually can be used as disposable internal reflection element (IRE) without the need for polishing and laborious edge preparation. Technical aspects, fundamental differences, and pros and cons of these novel disposable IREs and commercial IREs are discussed. The use of a crystal (the Si wafer) in a disposable manner enables simultaneous preparation and analysis of substrates and application of ATR spectroscopy in high temperature processes that may lead to irreversible interaction between the crystal and the substrate. As representative application examples, the disposable IREs were used to study high temperature thermal decomposition and chemical changes of polyvinyl alcohol (PVA) in a titania (TiO(2)) matrix and assemblies of 65-450 nm thick polystyrene (PS) films.

  11. PCA: Principal Component Analysis for spectra modeling

    Science.gov (United States)

    Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-07-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

  12. 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.

  13. 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

  14. Measurement and modelization of silica opal reflection properties: Optical determination of the silica index

    Science.gov (United States)

    Avoine, Amaury; Hong, Phan Ngoc; Frederich, Hugo; Frigerio, Jean-Marc; Coolen, Laurent; Schwob, Catherine; Nga, Pham Thu; Gallas, Bruno; Maître, Agnès

    2012-10-01

    Self-assembled artificial opals (in particular silica opals) constitute a model system to study the optical properties of three-dimensional photonic crystals. The silica optical index is a key parameter to correctly describe an opal but is difficult to measure at the submicrometer scale and usually treated as a free parameter. Here, we propose a method to extract the silica index from the opal reflection spectra and we validate it by comparison with two independent methods based on infrared measurements. We show that this index gives a correct description of the opal reflection spectra, either by a band structure or by a Bragg approximation. In particular, we are able to provide explanations in quantitative agreement with the measurements for two features : the observation of a second reflection peak in specular direction, and the quasicollapse of the p-polarized main reflection peak at a typical angle of 54∘.

  15. Laboratory Gas-phase Infrared Spectra of Two Astronomically Relevant PAH Cations: Diindenoperylene, {{\\rm{C}}}_{32}{{\\rm{H}}}_{16}^{+} and Dicoronylene, {{\\rm{C}}}_{48}{{\\rm{H}}}_{20}^{+}

    Science.gov (United States)

    Zhen, Junfeng; Candian, Alessandra; Castellanos, Pablo; Bouwman, Jordy; Linnartz, Harold; Tielens, Alexander G. G. M.

    2018-02-01

    The first gas-phase infrared spectra of two isolated astronomically relevant and large polycyclic aromatic hydrocarbon (PAH) cations—diindenoperylene (DIP) and dicoronylene (DC)—in the 530–1800 cm‑1 (18.9‑5.6 μm) range—are presented. Vibrational band positions are determined for comparison to the aromatic infrared bands. The spectra are obtained via infrared multiphoton dissociation spectroscopy of ions stored in a quadrupole ion trap using the intense and tunable radiation of the free electron laser for infrared experiments (FELIX). DIP+ shows its main absorption peaks at 737 (13.57), 800 (12.50), 1001 (9.99), 1070 (9.35), 1115 (8.97), 1152 (8.68), 1278 (7.83), 1420 (7.04), and 1550 (6.45) cm‑1(μm), in good agreement with density functional theory (DFT) calculations that are uniformly scaled to take anharmonicities into account. DC+ has its main absorption peaks at 853 (11.72), 876 (11.42), 1032 (9.69), 1168 (8.56), 1300 (7.69), 1427 (7.01), and 1566 (6.39) cm‑1(μm), which also agree well with the scaled DFT results presented here. The DIP+ and DC+ spectra are compared with the prominent infrared features observed toward NGC 7023. This results both in matches and clear deviations. Moreover, in the 11.0–14.0 μm region, specific bands can be linked to CH out-of-plane (oop) bending modes of different CH edge structures in large PAHs. The molecular origin of these findings and their astronomical relevance are discussed.

  16. Elimination of ghost markers during dual sensor-based infrared tracking of multiple individual reflective markers

    International Nuclear Information System (INIS)

    Stroian, G.; Falco, T.; Seuntjens, J.P.

    2004-01-01

    The accuracy of dose delivery in radiotherapy is affected by the uncertainty in tumor localization. Motion of internal anatomy due to physiological processes such as respiration may lead to significant displacements which compromise tumor coverage and generate irradiation of healthy tissue. Real-time tracking with infrared-based systems is often used for tracking thoracic motion in radiation therapy. We studied the origin of ghost markers ('crosstalk') which may appear during dual sensor-based infrared tracking of independent reflective markers. Ghost markers occur when two or more reflective markers are coplanar with each other and with the sensors of the two camera-based infrared tracking system. Analysis shows that sensors are not points but they have a finite extent and this extent determines for each marker a 'ghost volume'. If one reflective marker enters the ghost volume of another marker, ghost markers will be reported by the tracking system; if the reflective markers belong to a surface their 'ghost volume' is reduced to a 'ghost surface' (ghost zone). Appearance of ghost markers is predicted for markers taped on the torso of an anthropomorphic phantom. This study illustrates the dependence of the shape, extent, and location of the ghost zones on the shape of the anthropomorphic phantom, the angle of view of the tracking system, and the distance between the tracking system and the anthropomorphic phantom. It is concluded that the appearance of ghost markers can be avoided by positioning the markers outside the ghost zones of the other markers. However, if this is not possible and the initial marker configuration is ghost marker-free, ghost markers can be eliminated during real-time tracking by virtue of the fact that they appear in the coordinate data sequence only temporarily

  17. 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.

  18. 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.

  19. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

    Science.gov (United States)

    Hapke, B.; Wells, E.; Wagner, J.; Partlow, W.

    1981-01-01

    Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

  20. Characterization and quantitation of aprepitant drug substance polymorphs by attenuated total reflectance fourier transform infrared spectroscopy.

    Science.gov (United States)

    Helmy, Roy; Zhou, George X; Chen, Yadan W; Crocker, Louis; Wang, Tao; Wenslow, Robert M; Vailaya, Anant

    2003-02-01

    In this study, we report the use of attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FT-IR) for the identification and quantitation of two polymorphs of Aprepitant, a substance P antagonist for chemotherapy-induced emesis. Mixtures of the polymorph pair were prepared by weight and ATR-FT-IR spectra of the powdered samples were obtained over the wavelength range of 700-1500 cm(-1). Significant spectral differences between the two polymorphs at 1140 cm(-1) show that ATR-FT-IR can provide definitive identification of the polymorphs. To investigate the feasibility of ATR-FT-IR for quantitation of polymorphic forms of Aprepitant, a calibration plot was constructed with known mixtures of the two polymorphs by plotting the peak ratio of the second derivative of absorbance spectra against the weight percent of form II in the polymorphic mixture. Using this novel approach, 3 wt % of one crystal form could be detected in mixtures of the two polymorphs. The accuracy of ATR-FT-IR in determining polymorph purity of the drug substance was tested by comparing the results with those obtained by X-ray powder diffractometry (XRPD). Indeed, polymorphic purity results obtained by ATR-FT-IR were found to be in good agreement with the predictions made by XRPD and compared favorably with actual values in the known mixtures. The present study clearly demonstrates the potential of ATR-FT-IR as a quick, easy, and inexpensive alternative to XRPD for the determination of polymorphic identity and purity of solid drug substances. The technique is ideally suited for polymorph analysis, because it is precise, accurate, and requires minimal sample preparation.

  1. [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

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

    Science.gov (United States)

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

    2016-01-01

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

  3. Far infrared properties of PbTe doped with cerium

    Energy Technology Data Exchange (ETDEWEB)

    Nikolic, P.M. [Institute of Technical Sciences SASA, Knez Mihailova 35/IV, 11000 Belgrade (Serbia)]. E-mail: nikolic@sanu.ac.yu; Koenig, W. [Max Planck Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 7000 Stuttgart 80 (Germany); Vujatovic, S.S. [Institute of Technical Sciences SASA, Knez Mihailova 35/IV, 11000 Belgrade (Serbia); Blagojevic, V. [Faculty of Electronic Engineering, University of Belgrade, Bulevar Kralja Aleksandra 73, 11000 Belgrade (Serbia); Lukovic, D. [Institute of Technical Sciences SASA, Knez Mihailova 35/IV, 11000 Belgrade (Serbia); Savic, S. [Institute of Technical Sciences SASA, Knez Mihailova 35/IV, 11000 Belgrade (Serbia); Radulovic, K. [Institute of Technical Sciences SASA, Knez Mihailova 35/IV, 11000 Belgrade (Serbia); Urosevic, D. [Mathematical Institute SASA, Knez Mihailova 35/I, 11000 Belgrade (Serbia); Nikolic, M.V. [Center for Multidisciplinary Studies of the University of Belgrade, Kneza Viseslava 1, Belgrade (Serbia)

    2007-05-16

    Single crystal samples of lead telluride doped with cerium were made using the Bridgman method. Far infrared reflectivity spectra in the temperature range from 10 to 300 K are presented. The experimental data were numerically analyzed using a fitting procedure based on the plasmon-phonon interaction model and optical parameters were determined. Two additional local modes were observed at about 138 and 337 cm{sup -1}. The origin of these local vibrational impurity modes was discussed.

  4. 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.

  5. Bio-inspired, subwavelength surface structures to control reflectivity, transmission, and scattering in the infrared

    Science.gov (United States)

    Lora Gonzalez, Federico

    Controlling the reflection of visible and infrared (IR) light at interfaces is extremely important to increase the power efficiency and performance of optics, electro-optical and (thermo)photovoltaic systems. The eye of the moth has evolved subwavelength protuberances that increase light transmission into the eye tissue and prevent reflection. The subwavelength protuberances effectively grade the refractive index from that of air (n=1) to that of the tissue (n=1.4), making the interface gradual, suppressing reflection. In theory, the moth-eye (ME) structures can be implemented with any material platform to achieve an antireflectance effect by scaling the pitch and size of protuberances for the wavelength range of interest. In this work, a bio-inspired, scalable and substrate-independent surface modification protocol was developed to realize broadband antireflective structures based on the moth-eye principle. Quasi-ordered ME arrays were fabricated in IR relevant materials using a colloidal lithography method to achieve highly efficient, omni-directional transmission of mid and far infrared (IR) radiation. The effect of structure height and aspect ratio on transmittance and scattering is explored, with discussion on experimental techniques and effective medium theory (EMT). The highest aspect ratio structures (AR = 9.4) achieved peak single-side transmittance of 98%, with >85% transmission for lambda = 7--30 microns. A detailed photon balance constructed by transmission, forward scattering, specular reflection and diffuse reflection measurements to quantify optical losses due to near-field effects will be discussed. In addition, angle-dependent transmission measurements showed that moth-eye structures provide superior antireflective properties compared to unstructured interfaces over a wide angular range (0--60° incidence). Finally, subwavelength ME structures are incorporated on a Si substrate to enhance the absorption of near infrared (NIR) light in PtSi films to

  6. 0.7–2.5 μ m Spectra of Hilda Asteroids

    International Nuclear Information System (INIS)

    Wong, Ian; Brown, Michael E.; Emery, Joshua P.

    2017-01-01

    The Hilda asteroids are primitive bodies in resonance with Jupiter whose origin and physical properties are not well understood. Current models posit that these asteroids formed in the outer solar system and were scattered along with the Jupiter Trojans into their present-day positions during a chaotic episode of dynamical restructuring. In order to explore the surface composition of these enigmatic objects in comparison with an analogous study of Trojans, we present new near-infrared spectra (0.7–2.5 μ m) of 25 Hilda asteroids. No discernible absorption features are apparent in the data. Synthesizing the bimodalities in optical color and infrared reflectivity reported in previous studies, we classify 26 of the 28 Hildas in our spectral sample into the so-called less-red and red sub-populations and find that the two sub-populations have distinct average spectral shapes. Combining our results with visible spectra, we find that Trojans and Hildas possess similar overall spectral shapes, suggesting that the two minor body populations share a common progenitor population. A more detailed examination reveals that while the red Trojans and Hildas have nearly identical spectra, less-red Hildas are systematically bluer in the visible and redder in the near-infrared than less-red Trojans, indicating a putative broad, shallow absorption feature between 0.5 and 1.0  μ m. We argue that the less-red and red objects found in both Hildas and Trojans represent two distinct surface chemistries and attribute the small discrepancy between less-red Hildas and Trojans to the difference in surface temperatures between the two regions.

  7. 0.7–2.5 μ m Spectra of Hilda Asteroids

    Energy Technology Data Exchange (ETDEWEB)

    Wong, Ian; Brown, Michael E. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Emery, Joshua P., E-mail: iwong@caltech.edu [Earth and Planetary Science Department and Planetary Geosciences Institute, University of Tennessee, Knoxville, TN 37996 (United States)

    2017-09-01

    The Hilda asteroids are primitive bodies in resonance with Jupiter whose origin and physical properties are not well understood. Current models posit that these asteroids formed in the outer solar system and were scattered along with the Jupiter Trojans into their present-day positions during a chaotic episode of dynamical restructuring. In order to explore the surface composition of these enigmatic objects in comparison with an analogous study of Trojans, we present new near-infrared spectra (0.7–2.5 μ m) of 25 Hilda asteroids. No discernible absorption features are apparent in the data. Synthesizing the bimodalities in optical color and infrared reflectivity reported in previous studies, we classify 26 of the 28 Hildas in our spectral sample into the so-called less-red and red sub-populations and find that the two sub-populations have distinct average spectral shapes. Combining our results with visible spectra, we find that Trojans and Hildas possess similar overall spectral shapes, suggesting that the two minor body populations share a common progenitor population. A more detailed examination reveals that while the red Trojans and Hildas have nearly identical spectra, less-red Hildas are systematically bluer in the visible and redder in the near-infrared than less-red Trojans, indicating a putative broad, shallow absorption feature between 0.5 and 1.0  μ m. We argue that the less-red and red objects found in both Hildas and Trojans represent two distinct surface chemistries and attribute the small discrepancy between less-red Hildas and Trojans to the difference in surface temperatures between the two regions.

  8. Rapid determination of sugar level in snack products using infrared spectroscopy.

    Science.gov (United States)

    Wang, Ting; Rodriguez-Saona, Luis E

    2012-08-01

    Real-time spectroscopic methods can provide a valuable window into food manufacturing to permit optimization of production rate, quality and safety. There is a need for cutting edge sensor technology directed at improving efficiency, throughput and reliability of critical processes. The aim of the research was to evaluate the feasibility of infrared systems combined with chemometric analysis to develop rapid methods for determination of sugars in cereal products. Samples were ground and spectra were collected using a mid-infrared (MIR) spectrometer equipped with a triple-bounce ZnSe MIRacle attenuated total reflectance accessory or Fourier transform near infrared (NIR) system equipped with a diffuse reflection-integrating sphere. Sugar contents were determined using a reference HPLC method. Partial least squares regression (PLSR) was used to create cross-validated calibration models. The predictability of the models was evaluated on an independent set of samples and compared with reference techniques. MIR and NIR spectra showed characteristic absorption bands for sugars, and generated excellent PLSR models (sucrose: SEP 0.96). Multivariate models accurately and precisely predicted sugar level in snacks allowing for rapid analysis. This simple technique allows for reliable prediction of quality parameters, and automation enabling food manufacturers for early corrective actions that will ultimately save time and money while establishing a uniform quality. The U.S. snack food industry generates billions of dollars in revenue each year and vibrational spectroscopic methods combined with pattern recognition analysis could permit optimization of production rate, quality, and safety of many food products. This research showed that infrared spectroscopy is a powerful technique for near real-time (approximately 1 min) assessment of sugar content in various cereal products. © 2012 Institute of Food Technologists®

  9. Rapid Erosion Modeling in a Western Kenya Watershed using Visible Near Infrared Reflectance, Classification Tree Analysis and 137Cesium.

    Science.gov (United States)

    deGraffenried, Jeff B; Shepherd, Keith D

    2009-12-15

    Human induced soil erosion has severe economic and environmental impacts throughout the world. It is more severe in the tropics than elsewhere and results in diminished food production and security. Kenya has limited arable land and 30 percent of the country experiences severe to very severe human induced soil degradation. The purpose of this research was to test visible near infrared diffuse reflectance spectroscopy (VNIR) as a tool for rapid assessment and benchmarking of soil condition and erosion severity class. The study was conducted in the Saiwa River watershed in the northern Rift Valley Province of western Kenya, a tropical highland area. Soil 137 Cs concentration was measured to validate spectrally derived erosion classes and establish the background levels for difference land use types. Results indicate VNIR could be used to accurately evaluate a large and diverse soil data set and predict soil erosion characteristics. Soil condition was spectrally assessed and modeled. Analysis of mean raw spectra indicated significant reflectance differences between soil erosion classes. The largest differences occurred between 1,350 and 1,950 nm with the largest separation occurring at 1,920 nm. Classification and Regression Tree (CART) analysis indicated that the spectral model had practical predictive success (72%) with Receiver Operating Characteristic (ROC) of 0.74. The change in 137 Cs concentrations supported the premise that VNIR is an effective tool for rapid screening of soil erosion condition.

  10. Monitoring breast cancer treatment using a Fourier transform infrared spectroscopy-based computational model.

    Science.gov (United States)

    Depciuch, J; Kaznowska, E; Golowski, S; Koziorowska, A; Zawlik, I; Cholewa, M; Szmuc, K; Cebulski, J

    2017-09-05

    Breast cancer affects one in four women, therefore, the search for new diagnostic technologies and therapeutic approaches is of critical importance. This involves the development of diagnostic tools to facilitate the detection of cancer cells, which is useful for assessing the efficacy of cancer therapies. One of the major challenges for chemotherapy is the lack of tools to monitor efficacy during the course of treatment. Vibrational spectroscopy appears to be a promising tool for such a purpose, as it yields Fourier transformation infrared (FTIR) spectra which can be used to provide information on the chemical composition of the tissue. Previous research by our group has demonstrated significant differences between the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Furthermore, the results obtained for three extreme patient cases revealed that the infrared spectra of post-chemotherapy breast tissue closely resembles that of healthy breast tissue when chemotherapy is effective (i.e., a good therapeutic response is achieved), or that of cancerous breast tissue when chemotherapy is ineffective. In the current study, we compared the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Characteristic parameters were designated for the obtained spectra, spreading the function of absorbance using the Kramers-Kronig transformation and the best fit procedure to obtain Lorentz functions, which represent components of the bands. The Lorentz function parameters were used to develop a physics-based computational model to verify the efficacy of a given chemotherapy protocol in a given case. The results obtained using this model reflected the actual patient data retrieved from medical records (health improvement or no improvement). Therefore, we propose this model as a useful tool for monitoring the efficacy of chemotherapy in patients with breast cancer. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Determination of soil content in chlordecone (organochlorine pesticide) using near infrared reflectance spectroscopy (NIRS)

    International Nuclear Information System (INIS)

    Brunet, Didier; Woignier, Thierry; Lesueur-Jannoyer, Magalie; Achard, Raphael; Rangon, Luc; Barthes, Bernard G.

    2009-01-01

    Chlordecone is a toxic organochlorine insecticide that was used in banana plantations until 1993 in the French West Indies. This study aimed at assessing the potential of near infrared reflectance spectroscopy (NIRS) for determining chlordecone content in Andosols, Nitisols and Ferralsols from Martinique. Using partial least square regression, chlordecone content conventionally determined through gas chromatography-mass spectrometry could be correctly predicted by NIRS (Q 2 = 0.75, R 2 = 0.82 for the total set), especially for samples with chlordecone content -1 or when the sample set was rather homogeneous (Q 2 = 0.91, R 2 = 0.82 for the Andosols). Conventional measures and NIRS predictions were poorly correlated for chlordecone content >12 mg kg -1 , nevertheless ca. 80% samples were correctly predicted when the set was divided into three or four classes of chlordecone content. Thus NIRS could be considered a time- and cost-effective method for characterising soil contamination by chlordecone. - Soil content in chlordecone, an organochlorine insecticide, can be determined time- and cost-effectively using near infrared reflectance spectroscopy (NIRS).

  12. Determination of soil content in chlordecone (organochlorine pesticide) using near infrared reflectance spectroscopy (NIRS)

    Energy Technology Data Exchange (ETDEWEB)

    Brunet, Didier, E-mail: didier.brunet@ird.f [IRD - Institut de Recherche pour le Developpement, UMR Eco and Sols (Ecologie Fonctionnelle et Biogeochimie des Sols), Montpellier SupAgro, Batiment 12, 2 place Viala, 34060 Montpellier Cedex 1 (France); Woignier, Thierry [IRD, UMR Eco and Sols, PRAM (Pole de Recherche Agronomique de la Martinique), BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); CNRS - Centre National de la Recherche Scientifique, Universite Montpellier 2, place Eugene Bataillon, 34095 Montpellier Cedex 5 (France); Lesueur-Jannoyer, Magalie; Achard, Raphael [CIRAD (Centre de Cooperation Internationale en Recherche Agronomique pour le Developpement), PRAM, BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); Rangon, Luc [IRD, UMR Eco and Sols, PRAM (Pole de Recherche Agronomique de la Martinique), BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); Barthes, Bernard G. [IRD - Institut de Recherche pour le Developpement, UMR Eco and Sols (Ecologie Fonctionnelle et Biogeochimie des Sols), Montpellier SupAgro, Batiment 12, 2 place Viala, 34060 Montpellier Cedex 1 (France)

    2009-11-15

    Chlordecone is a toxic organochlorine insecticide that was used in banana plantations until 1993 in the French West Indies. This study aimed at assessing the potential of near infrared reflectance spectroscopy (NIRS) for determining chlordecone content in Andosols, Nitisols and Ferralsols from Martinique. Using partial least square regression, chlordecone content conventionally determined through gas chromatography-mass spectrometry could be correctly predicted by NIRS (Q{sup 2} = 0.75, R{sup 2} = 0.82 for the total set), especially for samples with chlordecone content <12 mg kg{sup -1} or when the sample set was rather homogeneous (Q{sup 2} = 0.91, R{sup 2} = 0.82 for the Andosols). Conventional measures and NIRS predictions were poorly correlated for chlordecone content >12 mg kg{sup -1}, nevertheless ca. 80% samples were correctly predicted when the set was divided into three or four classes of chlordecone content. Thus NIRS could be considered a time- and cost-effective method for characterising soil contamination by chlordecone. - Soil content in chlordecone, an organochlorine insecticide, can be determined time- and cost-effectively using near infrared reflectance spectroscopy (NIRS).

  13. Development of a method for the determination of caffeine anhydrate in various designed intact tablets [correction of tables] by near-infrared spectroscopy: a comparison between reflectance and transmittance technique.

    Science.gov (United States)

    Ito, Masatomo; Suzuki, Tatsuya; Yada, Shuichi; Kusai, Akira; Nakagami, Hiroaki; Yonemochi, Etsuo; Terada, Katsuhide

    2008-08-05

    Using near-infrared (NIR) spectroscopy, an assay method which is not affected by such elements of tablet design as thickness, shape, embossing and scored line was developed. Tablets containing caffeine anhydrate were prepared by direct compression at various compression force levels using different shaped punches. NIR spectra were obtained from these intact tablets using the reflectance and transmittance techniques. A reference assay was performed by high-performance liquid chromatography (HPLC). Calibration models were generated by the partial least-squares (PLS) regression. Changes in the tablet thickness, shape, embossing and scored line caused NIR spectral changes in different ways, depending on the technique used. As a result, noticeable errors in drug content prediction occurred using calibration models generated according to the conventional method. On the other hand, when the various tablet design elements which caused the NIR spectral changes were included in the model, the prediction of the drug content in the tablets was scarcely affected by those elements when using either of the techniques. A comparison of these techniques resulted in higher predictability under the tablet design variations using the transmittance technique with preferable linearity and accuracy. This is probably attributed to the transmittance spectra which sensitively reflect the differences in tablet thickness or shape as a result of obtaining information inside the tablets.

  14. Library of Giant Planet Reflection Spectra for WFirst and Future Space Telescopes

    Science.gov (United States)

    Smith, Adam J. R. W.; Fortney, Jonathan; Morley, Caroline; Batalha, Natasha E.; Lewis, Nikole K.

    2018-01-01

    Future large space space telescopes will be able to directly image exoplanets in optical light. The optical light of a resolved planet is due to stellar flux reflected by Rayleigh scattering or cloud scattering, with absorption features imprinted due to molecular bands in the planetary atmosphere. To aid in the design of such missions, and to better understand a wide range of giant planet atmospheres, we have built a library of model giant planet reflection spectra, for the purpose of determining effective methods of spectral analysis as well as for comparison with actual imaged objects. This library covers a wide range of parameters: objects are modeled at ten orbital distances between 0.5 AU and 5.0 AU, which ranges from planets too warm for water clouds, out to those that are true Jupiter analogs. These calculations include six metalicities between solar and 100x solar, with a variety of different cloud thickness parameters, and across all possible phase angles.

  15. 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.

  16. Organic-inorganic hybrid optical foils with strong visible reflection, excellent near infrared-shielding ability and high transparency

    Science.gov (United States)

    Zhou, Yijie; Huang, Aibin; Zhou, Huaijuan; Ji, Shidong; Jin, Ping

    2018-03-01

    Research on functional flexible films has recently been attracting widespread attention especially with regards to foils, which can be designed artificially on the basis of the practical requirements. In this work, a foil with high visible reflection and a strong near infrared shielding efficiency was prepared by a simple wet chemical method. In the process of making this kind of optical foil, emulsion polymerization was first introduced to synthesize polymer opals, which were further compressed between two pieces of polyethylene terephthalate (PET) foil under polymer melting temperature to obtain a photonic crystal film with a strong reflection in the visible region to block blue rays. The following step was to coat a layer of the inorganic nano paint, which was synthesized by dispersing Cs-doped WO3 (CWO) nanoparticles homogenously into organic resin on the surface of the PET to achieve a high near infrared shielding ability. The final composite foil exhibited unique optical properties such as high visible reflectance (23.9%) to block blue rays, and excellent near infrared shielding efficiency (98.0%), meanwhile it still maintained a high transparency meaning that this foil could potentially be applied in energy-saving window films. To sum up, this study provides new insight into devising flexible hybrid films with novel optical properties, which could be further extended to prepare other optical films for potential use in automobile, architectural and other decorative fields.

  17. Exploring the Role of the Spatial Characteristics of Visible and Near-Infrared Reflectance in Predicting Soil Organic Carbon Density

    Directory of Open Access Journals (Sweden)

    Long Guo

    2017-10-01

    Full Text Available Soil organic carbon stock plays a key role in the global carbon cycle and the precision agriculture. Visible and near-infrared reflectance spectroscopy (VNIRS can directly reflect the internal physical construction and chemical substances of soil. The partial least squares regression (PLSR is a classical and highly commonly used model in constructing soil spectral models and predicting soil properties. Nevertheless, using PLSR alone may not consider soil as characterized by strong spatial heterogeneity and dependence. However, considering the spatial characteristics of soil can offer valuable spatial information to guarantee the prediction accuracy of soil spectral models. Thus, this study aims to construct a rapid and accurate soil spectral model in predicting soil organic carbon density (SOCD with the aid of the spatial autocorrelation of soil spectral reflectance. A total of 231 topsoil samples (0–30 cm were collected from the Jianghan Plain, Wuhan, China. The spectral reflectance (350–2500 nm was used as auxiliary variable. A geographically-weighted regression (GWR model was used to evaluate the potential improvement of SOCD prediction when the spatial information of the spectral features was considered. Results showed that: (1 The principal components extracted from PLSR have a strong relationship with the regression coefficients at the average sampling distance (300 m based on the Moran’s I values. (2 The eigenvectors of the principal components exhibited strong relationships with the absorption spectral features, and the regression coefficients of GWR varied with the geographical locations. (3 GWR displayed a higher accuracy than that of PLSR in predicting the SOCD by VNIRS. This study aimed to help people realize the importance of the spatial characteristics of soil properties and their spectra. This work also introduced guidelines for the application of GWR in predicting soil properties by VNIRS.

  18. Comparison of Portable and Bench-Top Spectrometers for Mid-Infrared Diffuse Reflectance Measurements of Soils

    Directory of Open Access Journals (Sweden)

    Christopher Hutengs

    2018-03-01

    Full Text Available Mid-infrared (MIR spectroscopy has received widespread interest as a method to complement traditional soil analysis. Recently available portable MIR spectrometers additionally offer potential for on-site applications, given sufficient spectral data quality. We therefore tested the performance of the Agilent 4300 Handheld FTIR (DRIFT spectra in comparison to a Bruker Tensor 27 bench-top instrument in terms of (i spectral quality and measurement noise quantified by wavelet analysis; (ii accuracy of partial least squares (PLS calibrations for soil organic carbon (SOC, total nitrogen (N, pH, clay and sand content with a repeated cross-validation analysis; and (iii key spectral regions for these soil properties identified with a Monte Carlo spectral variable selection approach. Measurements and multivariate calibrations with the handheld device were as good as or slightly better than Bruker equipped with a DRIFT accessory, but not as accurate as with directional hemispherical reflectance (DHR data collected with an integrating sphere. Variations in noise did not markedly affect the accuracy of multivariate PLS calibrations. Identified key spectral regions for PLS calibrations provided a good match between Agilent and Bruker DHR data, especially for SOC and N. Our findings suggest that portable FTIR instruments are a viable alternative for MIR measurements in the laboratory and offer great potential for on-site applications.

  19. A comparison of telescopic and Phobos-2 ISM spectra of Mars in the short-wave near-infrared (0.76-1.02 microns)

    Science.gov (United States)

    Bell, James F., III; Mustard, John F.

    1993-01-01

    Recent analyses of near-IR (0.76-3.16 microns) Mars surface reflectance spectra obtained by the Phobos-2 ISM instrument during early 1989 have revealed the presence of substantial variability in surface spectral properties. Strong absorption features seen in the 0.85-1.05 micron region are up to 10-15 percent deep relative to the local continuum and have been interpreted as evidence of Fe(2+) and Fe(3+) bearing minerals (pyroxenes and iron oxides, respectively). Though these observed band depths are comparable to those seen in laboratory reflectance spectra, they are up to three times larger than most previously reported band depths for Mars spectra at these wavelengths. Six regions of variable albedo and geologic setting were identified where ISM and 1988 opposition telescopic coverage either overlapped physically or sampled the same surface geologic unit. The areal sizes and positions of the regions measured telescopically were compiled by Bell et al. ISM pixels falling within these spots were averaged to produce a spatially convolved spectrum that simulates what would have been seen telescopically. To facilitate comparisons of absorption band positions and relative strengths, the convolved ISM data and the 1988 telescopic spectra were scaled to unity at 0.81 microns and are presented. The data have also been convolved to equivalent band pass normalized reflectances in the region of spectral overlap. A scatter diagram of telescopic vs. ISM reflectances is shown. The results from the investigation are discussed.

  20. FTIR spectra of whey and casein hydrolysates in relation to their functional properties

    NARCIS (Netherlands)

    Ven, van der C.; Muresan, S.; Gruppen, H.; Bont, D.B.A.; Merck, K.B.; Voragen, A.G.J.

    2002-01-01

    Mid-infrared spectra of whey and casein hydrolysates were recorded using Fourier transform infrared (FTIR) spectroscopy. Multivariate data analysis techniques were used to investigate the capacity of FTIR spectra to classify hydrolysates and to study the ability of the spectra to predict bitterness,

  1. Vibrational Spectroscopy of Intramolecular Hydrogen Bonds in the Infrared and Near-Infrared Regions

    DEFF Research Database (Denmark)

    Schrøder, Sidsel Dahl

    and 1,4-diaminobutane). Experimentally, the hydrogen bonds have been studied with vibrational spectroscopy in the infrared and near-infrared regions. The focus is primarily on spectra recorded in the near-infrared regions, which in these studies are dominated by O-H and N-H stretching overtones....... Overtone spectra have been recorded with intracavity laser photoacoustic laser spectroscopy and conventional long path absorption spectroscopy. Theoretically, a combination of electronic structure calculations and local mode models have been employed to guide the assignment of bands in the vibrational......,4-diaminobutane, no sign of intramolecular N-H···N hydrogen bonds were identified in the overtone spectra. However, theoretical analyzes indicate that intramolecular N-H···N hydrogen bonds are present in all three diamines if two hydrogen atoms on one of the methylene groups are substituted with triuoromethyl...

  2. 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.

  3. Forensic Hair Differentiation Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy.

    Science.gov (United States)

    Manheim, Jeremy; Doty, Kyle C; McLaughlin, Gregory; Lednev, Igor K

    2016-07-01

    Hair and fibers are common forms of trace evidence found at crime scenes. The current methodology of microscopic examination of potential hair evidence is absent of statistical measures of performance, and examiner results for identification can be subjective. Here, attenuated total reflection (ATR) Fourier transform-infrared (FT-IR) spectroscopy was used to analyze synthetic fibers and natural hairs of human, cat, and dog origin. Chemometric analysis was used to differentiate hair spectra from the three different species, and to predict unknown hairs to their proper species class, with a high degree of certainty. A species-specific partial least squares discriminant analysis (PLSDA) model was constructed to discriminate human hair from cat and dog hairs. This model was successful in distinguishing between the three classes and, more importantly, all human samples were correctly predicted as human. An external validation resulted in zero false positive and false negative assignments for the human class. From a forensic perspective, this technique would be complementary to microscopic hair examination, and in no way replace it. As such, this methodology is able to provide a statistical measure of confidence to the identification of a sample of human, cat, and dog hair, which was called for in the 2009 National Academy of Sciences report. More importantly, this approach is non-destructive, rapid, can provide reliable results, and requires no sample preparation, making it of ample importance to the field of forensic science. © The Author(s) 2016.

  4. Fourier transform mid-infrared (MIR) and near-infrared (NIR) spectroscopy for rapid quality assessment of Chinese medicine preparation Honghua Oil.

    Science.gov (United States)

    Wu, Yan-Wen; Sun, Su-Qin; Zhou, Qun; Leung, Hei-Wun

    2008-02-13

    Honghua Oil (HHO), a traditional Chinese medicine (TCM) oil preparation, is a mixture of several plant essential oils. In this text, the extended ranges of Fourier transform mid-infrared (FT-MIR) and near infrared (FT-NIR) were recorded for 48 commercially available HHOs of different batches from nine manufacturers. The qualitative and quantitative analysis of three marker components, alpha-pinene, methyl salicylate and eugenol, in different HHO products were performed rapidly by the two vibrational spectroscopic methods, i.e. MIR with horizontal attenuated total reflection (HATR) accessory and NIR with direct sampling technique, followed by partial least squares (PLS) regression treatment of the set of spectra obtained. The results indicated that it was successful to identify alpha-pinene, methyl salicylate and eugenol in all of the samples by simple inspection of the MIR-HATR spectra. Both PLS models established with MIR-HATR and NIR spectral data using gas chromatography (GC) peak areas as calibration reference showed a good linear correlation for each of all three target substances in HHO samples. The above spectroscopic techniques may be the promising methods for the rapid quality assessment/quality control (QA/QC) of TCM oil preparations.

  5. Infrared spectroscopy for geologic interpretation of TIMS data

    Science.gov (United States)

    Bartholomew, Mary Jane

    1986-01-01

    The Portable Field Emission Spectrometer (PFES) was designed to collect meaningful spectra in the field under climatic, thermal, and sky conditions that approximate those at the time of the overflight. The specifications and procedures of PFES are discussed. Laboratory reflectance measurements of rocks and minerals were examined for the purpose of interpreting Thermal Infrared Multispectral Scanner (TIMS) data. The capability is currently being developed to perform direct laboratory measurement of the normal spectral radiance of Earth surface materials at low temperatures (20 to 30 C) at the Jet Propulsion Laboratory.

  6. 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.

  7. 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

  8. Multivariate analysis of ATR-FTIR spectra for assessment of oil shale organic geochemical properties

    Science.gov (United States)

    Washburn, Kathryn E.; Birdwell, Justin E.

    2013-01-01

    In this study, attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FTIR) was coupled with partial least squares regression (PLSR) analysis to relate spectral data to parameters from total organic carbon (TOC) analysis and programmed pyrolysis to assess the feasibility of developing predictive models to estimate important organic geochemical parameters. The advantage of ATR-FTIR over traditional analytical methods is that source rocks can be analyzed in the laboratory or field in seconds, facilitating more rapid and thorough screening than would be possible using other tools. ATR-FTIR spectra, TOC concentrations and Rock–Eval parameters were measured for a set of oil shales from deposits around the world and several pyrolyzed oil shale samples. PLSR models were developed to predict the measured geochemical parameters from infrared spectra. Application of the resulting models to a set of test spectra excluded from the training set generated accurate predictions of TOC and most Rock–Eval parameters. The critical region of the infrared spectrum for assessing S1, S2, Hydrogen Index and TOC consisted of aliphatic organic moieties (2800–3000 cm−1) and the models generated a better correlation with measured values of TOC and S2 than did integrated aliphatic peak areas. The results suggest that combining ATR-FTIR with PLSR is a reliable approach for estimating useful geochemical parameters of oil shales that is faster and requires less sample preparation than current screening methods.

  9. The Bone Black Pigment Identification by Noninvasive, In Situ Infrared Reflection Spectroscopy

    Directory of Open Access Journals (Sweden)

    Alessia Daveri

    2018-01-01

    Full Text Available Two real case studies, an oil painting on woven paper and a cycle of mural paintings, have been presented to validate the use of infrared reflection spectroscopy as suitable technique for the identification of bone black pigment. By the use of the sharp weak band at 2013 cm−1, it has been possible to distinguish animal carbon-based blacks by a noninvasive method. Finally, an attempt for an eventual assignment for the widely used sharp band at 2013 cm−1 is discussed.

  10. Application of micro-attenuated total reflectance Fourier transform infrared spectroscopy to ink examination in signatures written with ballpoint pen on questioned documents.

    Science.gov (United States)

    Nam, Yun Sik; Park, Jin Sook; Lee, Yeonhee; Lee, Kang-Bong

    2014-05-01

    Questioned documents examined in a forensic laboratory sometimes contain signatures written with ballpoint pen inks; these signatures were examined to assess the feasibility of micro-attenuated total reflectance (ATR) Fourier transform infrared (FTIR) spectroscopy as a forensic tool. Micro-ATR FTIR spectra for signatures written with 63 ballpoint pens available commercially in Korea were obtained and used to construct an FTIR spectral database. A library-searching program was utilized to identify the manufacturer, blend, and model of each black ballpoint pen ink based upon their FTIR peak intensities, positions, and patterns in the spectral database. This FTIR technique was also successfully used in determining the sequence of homogeneous line intersections from the crossing lines of two ballpoint pen signatures. We have demonstrated with a set of sample documents that micro-ATR FTIR is a viable nondestructive analytical method that can be used to identify the origin of the ballpoint pen ink used to mark signatures. © 2014 American Academy of Forensic Sciences.

  11. Exploration of faint absorption bands in the reflectance spectra of the asteroids by method of optimal smoothing: Vestoids

    Science.gov (United States)

    Shestopalov, D. I.; McFadden, L. A.; Golubeva, L. F.

    2007-04-01

    An optimization method of smoothing noisy spectra was developed to investigate faint absorption bands in the visual spectral region of reflectance spectra of asteroids and the compositional information derived from their analysis. The smoothing algorithm is called "optimal" because the algorithm determines the best running box size to separate weak absorption bands from the noise. The method is tested for its sensitivity to identifying false features in the smoothed spectrum, and its correctness of forecasting real absorption bands was tested with artificial spectra simulating asteroid reflectance spectra. After validating the method we optimally smoothed 22 vestoid spectra from SMASS1 [Xu, Sh., Binzel, R.P., Burbine, T.H., Bus, S.J., 1995. Icarus 115, 1-35]. We show that the resulting bands are not telluric features. Interpretation of the absorption bands in the asteroid spectra was based on the spectral properties of both terrestrial and meteorite pyroxenes. The bands located near 480, 505, 530, and 550 nm we assigned to spin-forbidden crystal field bands of ferrous iron, whereas the bands near 570, 600, and 650 nm are attributed to the crystal field bands of trivalent chromium and/or ferric iron in low-calcium pyroxenes on the asteroids' surface. While not measured by microprobe analysis, Fe 3+ site occupancy can be measured with Mössbauer spectroscopy, and is seen in trace amounts in pyroxenes. We believe that trace amounts of Fe 3+ on vestoid surfaces may be due to oxidation from impacts by icy bodies. If that is the case, they should be ubiquitous in the asteroid belt wherever pyroxene absorptions are found. Pyroxene composition of four asteroids of our set is determined from the band position of absorptions at 505 and 1000 nm, implying that there can be orthopyroxenes in all range of ferruginosity on the vestoid surfaces. For the present we cannot unambiguously interpret of the faint absorption bands that are seen in the spectra of 4005 Dyagilev, 4038

  12. Spectral Mining for Discriminating Blood Origins in the Presence of Substrate Interference via Attenuated Total Reflection Fourier Transform Infrared Spectroscopy: Postmortem or Antemortem Blood?

    Science.gov (United States)

    Takamura, Ayari; Watanabe, Ken; Akutsu, Tomoko; Ikegaya, Hiroshi; Ozawa, Takeaki

    2017-09-19

    Often in criminal investigations, discrimination of types of body fluid evidence is crucially important to ascertain how a crime was committed. Compared to current methods using biochemical techniques, vibrational spectroscopic approaches can provide versatile applicability to identify various body fluid types without sample invasion. However, their applicability is limited to pure body fluid samples because important signals from body fluids incorporated in a substrate are affected strongly by interference from substrate signals. Herein, we describe a novel approach to recover body fluid signals that are embedded in strong substrate interferences using attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy and an innovative multivariate spectral processing. This technique supported detection of covert features of body fluid signals, and then identified origins of body fluid stains on substrates. We discriminated between ATR FT-IR spectra of postmortem blood (PB) and those of antemortem blood (AB) by creating a multivariate statistics model. From ATR FT-IR spectra of PB and AB stains on interfering substrates (polyester, cotton, and denim), blood-originated signals were extracted by a weighted linear regression approach we developed originally using principal components of both blood and substrate spectra. The blood-originated signals were finally classified by the discriminant model, demonstrating high discriminant accuracy. The present method can identify body fluid evidence independently of the substrate type, which is expected to promote the application of vibrational spectroscopic techniques in forensic body fluid analysis.

  13. MID-INFRARED PROPERTIES OF DISK AVERAGED OBSERVATIONS OF EARTH WITH AIRS

    International Nuclear Information System (INIS)

    Hearty, Thomas; Song, Inseok; Kim, Sam; Tinetti, Giovanna

    2009-01-01

    We have investigated mid-infrared spectra of Earth obtained by the Atmospheric Infrared Sounder (AIRS) instrument on-board the AQUA spacecraft to explore the characteristics that may someday be observed in extrasolar terrestrial planets. We have used the AIRS infrared (R ∼ 1200; 3.75-15.4 μm) spectra to construct directly observed high-resolution spectra of the only known life bearing planet, Earth. The AIRS spectra are the first such spectra that span the seasons. We investigate the rotational and seasonal spectral variations that would arise due to varying cloud amount and viewing geometry and we explore what signatures may be observable in the mid-infrared by the next generation of telescopes capable of observing extrasolar terrestrial planets.

  14. 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,

  15. 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.

  16. [Application of Fourier transform attenuated total reflection infrared spectroscopy in analysis of pulp and paper industry].

    Science.gov (United States)

    Zhang, Yong; Cao, Chun-yu; Feng, Wen-ying; Xu, Ming; Su, Zhen-hua; Liu, Xiao-meng; Lü, Wei-jun

    2011-03-01

    As one of the most powerful tools to investigate the compositions of raw materials and the property of pulp and paper, infrared spectroscopy has played an important role in pulp and paper industry. However, the traditional transmission infrared spectroscopy has not met the requirements of the producing processes because of its disadvantages of time consuming and sample destruction. New technique would be needed to be found. Fourier transform attenuated total reflection infrared spectroscopy (ATR-FTIR) is an advanced spectroscopic tool for nondestructive evaluation and could rapidly, accurately estimate the production properties of each process in pulp and paper industry. The present review describes the application of ATR-FTIR in analysis of pulp and paper industry. The analysis processes will include: pulping, papermaking, environmental protecting, special processing and paper identifying.

  17. In Situ Nondestructive Analysis of Kalanchoe pinnata Leaf Surface Structure by Polarization-Modulation Infrared Reflection-Absorption Spectroscopy.

    Science.gov (United States)

    Hama, Tetsuya; Kouchi, Akira; Watanabe, Naoki; Enami, Shinichi; Shimoaka, Takafumi; Hasegawa, Takeshi

    2017-12-14

    The outermost surface of the leaves of land plants is covered with a lipid membrane called the cuticle that protects against various stress factors. Probing the molecular-level structure of the intact cuticle is highly desirable for understanding its multifunctional properties. We report the in situ characterization of the surface structure of Kalanchoe pinnata leaves using polarization-modulation infrared reflection-absorption spectroscopy (PM-IRRAS). Without sample pretreatment, PM-IRRAS measures the IR spectra of the leaf cuticle of a potted K. pinnata plant. The peak position of the CH 2 -related modes shows that the cuticular waxes on the leaf surface are mainly crystalline, and the alkyl chains are highly packed in an all-trans zigzag conformation. The surface selection rule of PM-IRRAS revealed the average orientation of the cuticular molecules, as indicated by the positive and negative signals of the IR peaks. This unique property of PM-IRRAS revealed that the alkyl chains of the waxes and the main chains of polysaccharides are oriented almost perpendicular to the leaf surface. The nondestructive, background-free, and environmental gas-free nature of PM-IRRAS allows the structure and chemistry of the leaf cuticle to be studied directly in its native environment.

  18. Study of optical and electronic properties of nickel from reflection electron energy loss spectra

    Science.gov (United States)

    Xu, H.; Yang, L. H.; Da, B.; Tóth, J.; Tőkési, K.; Ding, Z. J.

    2017-09-01

    We use the classical Monte Carlo transport model of electrons moving near the surface and inside solids to reproduce the measured reflection electron energy-loss spectroscopy (REELS) spectra. With the combination of the classical transport model and the Markov chain Monte Carlo (MCMC) sampling of oscillator parameters the so-called reverse Monte Carlo (RMC) method was developed, and used to obtain optical constants of Ni in this work. A systematic study of the electronic and optical properties of Ni has been performed in an energy loss range of 0-200 eV from the measured REELS spectra at primary energies of 1000 eV, 2000 eV and 3000 eV. The reliability of our method was tested by comparing our results with the previous data. Moreover, the accuracy of our optical data has been confirmed by applying oscillator strength-sum rule and perfect-screening-sum rule.

  19. Introduction to experimental infrared spectroscopy fundamentals and practical methods

    CERN Document Server

    Tasumi, Mitsuo; Ochiai, Shukichi

    2014-01-01

    Infrared spectroscopy is generally understood to mean the science of spectra relating to infrared radiation, namely electromagnetic waves, in the wavelength region occurring intermediately between visible light and microwaves. Measurements of infrared spectra have been providing useful information, for a variety of scientific research and industrial studies, for over half a century; this is set to continue in the foreseeable future. Introduction to Experimental Infrared Spectroscopy is intended to be a handy guide for those who have no, or limited, experience in infrared spectroscopi

  20. [Study on brand traceability of vinegar based on near infrared spectroscopy technology].

    Science.gov (United States)

    Guan, Xiao; Liu, Jing; Gu, Fang-Qing; Yang, Yong-Jian

    2014-09-01

    In the present paper, 152 vinegar samples with four different brands were chosen as research targets, and their near infrared spectra were collected by diffusion reflection mode and transmission mode, respectively. Furthermore, the brand traceability models for edible vinegar were constructed. The effects of the collection mode and pretreatment methods of spectrum on the precision of traceability models were investigated intensively. The models constructed by PLS1-DA modeling method using spectrum data of 114 training samples were applied to predict 38 test samples, and R2, RMSEC and RMSEP of the model based on transmission mode data were 0.92, 0.113 and 0.127, respectively, with recognition rate of 76.32%, and those based on diffusion reflection mode data were 0.97, 0.102 and 0.119, with recognition rate of 86.84%. The results demonstrated that the near infrared spectrum combined with PLS1-DA can be used to establish the brand traceability models for edible vinegar, and diffuse reflection mode is more beneficial for predictive ability of the model.

  1. SO2 frost - UV-visible reflectivity and Io surface coverage

    Science.gov (United States)

    Nash, D. B.; Fanale, F. P.; Nelson, R. M.

    1980-01-01

    The reflectance spectrum in the range 0.24-0.85 microns of SO2 frost is measured in light of the discovery of SO2 gas in the atmosphere of Io and the possible discovery of the frost on its surface. Frost deposits up to 1.5 mm thick were grown in vacuum at 130 K and bi-directional reflectance spectra were obtained. Typical SO2 frost is found to exhibit very low reflectivity (2-5%) at 0.30 microns, rising steeply at 0.32 microns to attain a maximum reflectivity (75-80%) at 4.0 microns and uniformly high reflectivity throughout the visible and near infrared. Comparison with the full disk spectrum of Io reveals that no more than 20% of the surface can be covered with optically thick SO2 frost. Combinations of surface materials including SO2 frost which can produce the observed spectrum are indicated.

  2. Thermal Infrared and Visible to Near-Infrared Spectral Analysis of Chert and Amorphous Silica

    Science.gov (United States)

    McDowell, M. L.; Hamilton, V. E.; Cady, S. L.; Knauth, P.

    2009-03-01

    We look in detail at the thermal infrared and visible to near-infrared spectra of various forms of chert and amorphous silica and compare the spectral variations between samples with variations in physical and chemical characteristics.

  3. 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.

  4. 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

  5. Strong electron-phonon interaction in the high-Tc superconductors: Evidence from the infrared

    International Nuclear Information System (INIS)

    Timusk, T.; Porter, C.D.; Tanner, D.B.

    1991-01-01

    We show that low-frequency structure in the infrared reflectance of the high-temperature superconductor YBa 2 Cu 3 O 7 results from the electron-phonon interaction. Characteristic antiresonant line shapes are seen in the phonon region of the spectrum and the frequency-dependent scattering rate of the mid-infrared electronic continuum has peaks at 150 cm -1 (19 meV) and at 360 cm -1 (45 meV) in good agreement with phonon density-of-states peaks in neutron time-of-flight spectra that develop in superconducting samples. The interaction between the phonons and the charge carriers can be understood in terms of a charged-phonon model

  6. New Fe i Level Energies and Line Identifications from Stellar Spectra. II. Initial Results from New Ultraviolet Spectra of Metal-poor Stars

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Ruth C. [SETI Institute and Astrophysical Advances, 607 Marion Place, Palo Alto, CA 94301 (United States); Kurucz, Robert L. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Ayres, Thomas R., E-mail: peterson@ucolick.org [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309-0389 (United States)

    2017-04-01

    The Fe i spectrum is critical to many areas of astrophysics, yet many of the high-lying levels remain uncharacterized. To remedy this deficiency, Peterson and Kurucz identified Fe i lines in archival ultraviolet and optical spectra of metal-poor stars, whose warm temperatures favor moderate Fe i excitation. Sixty-five new levels were recovered, with 1500 detectable lines, including several bound levels in the ionization continuum of Fe i. Here, we extend the previous work by identifying 59 additional levels, with 1400 detectable lines, by incorporating new high-resolution UV spectra of warm metal-poor stars recently obtained by the Hubble Space Telescope Imaging Spectrograph. We provide gf values for these transitions, both computed as well as adjusted to fit the stellar spectra. We also expand our spectral calculations to the infrared, confirming three levels by matching high-quality spectra of the Sun and two cool stars in the H -band. The predicted gf values suggest that an additional 3700 Fe i lines should be detectable in existing solar infrared spectra. Extending the empirical line identification work to the infrared would help confirm additional Fe i levels, as would new high-resolution UV spectra of metal-poor turnoff stars below 1900 Å.

  7. 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

  8. Optical Properties of Natural Minerals in the Far-Infrared

    Science.gov (United States)

    Long, Larry Lavern

    The reflectivity of natural mineral powders were measured in the far infrared. The complex indices of refraction were then determined by Kramers-Kronig analysis or dispersive analysis. The samples were constructed by pressing the powdered sample into a 13 mm diameter pellet. A few of the samples that were measured were kaolin, illite, and montmorillonite, clay samples that could not be obtained in large single crystals. For calcite and gypsum crystals a comparison between the single crystal measurements and powder measurements was done to determine the effect of sample preparation on the measured spectra.

  9. The Infrared Spectra of Polycyclic Aromatic Hydrocarbons with Excess Peripheral H Atoms (H(sub n)-PAHs) and their Relation to the 3.4 and 6.9 Micrometer PAH Emission Features

    Science.gov (United States)

    Sandford, Scott A.; Bernstein, Max P.; Materese, Christopher K.

    2013-01-01

    A population of polycyclic aromatic hydrocarbons (PAHs) and related materials are thought to be responsible for the family of infrared emission features that are seen towards a wide variety of astrophysical environments. A potentially important subclass of these materials are polycyclic aromatic hydrocarbons whose edges contain excess H atoms (H(sub n)-PAHs). While it has been suggested that this type of compound may be present in the interstellar population, it has been difficult to properly assess this possibility because of a lack of suitable infrared laboratory spectra to assist with analysis of the astronomical data. We present the 4000-500 cm(exp -1) (2.5-20 micrometers) infrared spectra of 23 H(sub n)-PAHs and related molecules isolated in argon matrices, under conditions suitable for use in the interpretation of astronomical data. The spectra of molecules with mixed aromatic and aliphatic domains show unique characteristics that distinguish them from their fully aromatic PAH equivalents. We discuss the changes to the spectra of these types of molecules as they transition from fully aromatic to fully aliphatic forms. The implications for the interpretation of astronomical spectra are discussed with specific emphasis on the 3.4 and 6.9 micrometer features. Laboratory data is compared with emission spectra from IRAS 21282+5050, an object with normal PAH emission features, in addition to IRAS 22272+5435 and IRAS 0496+3429, two protoplanetary nebulae with abnormally large 3.4 micrometer features. We show that 'normal' PAH emission objects contain relatively few H(sub n)-PAHs in their emitter populations, but less evolved protoplanetary nebulae may contain significant abundances of these molecules.

  10. Berlin Reflectance Spectral Library (BRSL)

    Science.gov (United States)

    Henckel, D.; Arnold, G.; Kappel, D.; Moroz, L. V.; Markus, K.

    2017-09-01

    The Berlin Reflectance Spectral Library (BRSL) provides a collection of reflectance spectra between 0.3 and 17 µm. It was originally dedicated to support space missions to small solar system bodies. Meanwhile the library includes selections of biconical reflectance spectra for spectral data analysis of other planetary bodies as well. The library provides reference spectra of well-characterized terrestrial analogue materials and meteorites for interpretation of remote sensing reflectance spectra of planetary surfaces. We introduce the BRSL, summarize the data available, and access to use them for further relevant applications.

  11. Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures

    Science.gov (United States)

    Kestell, John D.; Mudiyanselage, Kumudu; Ye, Xinyi; Nam, Chang-Yong; Stacchiola, Dario; Sadowski, Jerzy; Boscoboinik, J. Anibal

    2017-10-01

    This paper describes the design and construction of a compact, "user-friendly" polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS) instrument at the Center for Functional Nanomaterials (CFN) of Brookhaven National Laboratory, which allows studying surfaces at pressures ranging from ultra-high vacuum to 100 Torr. Surface infrared spectroscopy is ideally suited for studying these processes as the vibrational frequencies of the IR chromophores are sensitive to the nature of the bonding environment on the surface. Relying on the surface selection rules, by modulating the polarization of incident light, it is possible to separate the contributions from the isotropic gas or solution phase, from the surface bound species. A spectral frequency range between 1000 cm-1 and 4000 cm-1 can be acquired. While typical spectra with a good signal to noise ratio can be obtained at elevated pressures of gases in ˜2 min at 4 cm-1 resolution, we have also acquired higher resolution spectra at 0.25 cm-1 with longer acquisition times. By way of verification, CO uptake on a heavily oxidized Ru(0001) sample was studied. As part of this test study, the presence of CO adsorbed on Ru bridge sites was confirmed, in agreement with previous ambient pressure X ray photoelectron spectroscopy studies. In terms of instrument performance, it was also determined that the gas phase contribution from CO could be completely removed even up to pressures close to 100 Torr. A second test study demonstrated the use of the technique for studying morphological properties of a spin coated polymer on a conductive surface. Note that this is a novel application of this technique. In this experiment, the polarization of incident light was modulated manually (vs. through a photoelastic modulator). It was demonstrated, in good agreement with the literature, that the polymer chains preferentially lie parallel with the surface. This PM-IRRAS system is small, modular, and easily

  12. Methods for quantitative infrared directional-hemispherical and diffuse reflectance measurements using an FTIR and a commercial integrating sphere

    Energy Technology Data Exchange (ETDEWEB)

    Blake, Thomas A.; Johnson, Timothy J.; Tonkyn, Russell G.; Forland, Brenda M.; Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Bernacki, Bruce E.; Hanssen, Leonard; Gonzalez, Gerardo

    2018-01-01

    Infrared integrating sphere measurements of solid samples are important in providing reference data for contact, standoff and remote sensing applications. At the Pacific Northwest National Laboratory (PNNL) we have developed protocols to measure both the directional-hemispherical ( and diffuse (d) reflectances of powders, liquids, and disks of powders and solid materials using a commercially available, matte gold-coated integrating sphere and Fourier transform infrared spectrometer. Detailed descriptions of the sphere alignment and its use for making these reflectance measurements are given. Diffuse reflectance values were found to be dependent on the bidirectional reflection distribution function (BRDF) of the sample and the solid angle intercepted by the sphere’s specular exclusion port. To determine how well the sphere and protocols produce quantitative reflectance data, measurements were made of three diffuse and two specular standards prepared by the National institute of Standards and Technology (NIST, USA), LabSphere Infragold and Spectralon standards, hand-loaded sulfur and talc powder samples, and water. The five NIST standards behaved as expected: the three diffuse standards had a high degree of “diffuseness,” d/ = D > 0.9, whereas the two specular standards had D ≤ 0.03. The average absolute differences between the NIST and PNNL measurements of the NIST standards for both directional-hemispherical and diffuse reflectances are on the order of 0.01 reflectance units. Other quantitative differences between the PNNL-measured and calibration (where available) or literature reflectance values for these standards and materials are given and the possible origins of discrepancies are discussed. Random uncertainties and estimates of systematic uncertainties are presented. Corrections necessary to provide better agreement between the PNNL reflectance values as measured for the NIST standards and the NIST reflectance values for these same standards are also

  13. 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

  14. Diffuse reflectance FTIR of stains on grit blasted metals

    Energy Technology Data Exchange (ETDEWEB)

    Powell, G.L.; Hallman, R.L. Jr.; Cox, R.L. [Oak Ridge Centers for Manufacturing Technologies, TN (United States)

    1997-08-09

    Diffuse reflectance mid-infrared Fourier transform (DRIFT) spectroscopy has been applied to the detection of oil contamination on grit-blasted metals. The object of this application is to detect and discriminate between silicone and hydrocarbon oil contamination at levels approaching 10 mg/m{sup 2}. A portable FTIR spectrometer with dedicated diffuse reflectance optics was developed for this purpose. Using translation devices positioned by instructions from the spectrometer operating system, images of macroscopic substrates were produced with millimeter spatial resolution. The pixels that comprise an image are each a full mid-infrared spectrum with excellent signal-to-noise, each determined as individual files and uniquely saved to disc. Reduced spectra amplitudes, based on peak height, area, or other chemometric techniques, mapped as a function of the spatial coordinates of the pixel are used to display the image. This paper demonstrates the application of the technique to the analysis of stains on grit-blasted metals, including the calibration of the method, the inspection of substrates, and the migration of oil contamination.

  15. Mid-infrared upconversion spectroscopy

    DEFF Research Database (Denmark)

    Tidemand-Lichtenberg, Peter; Dam, Jeppe Seidelin; Andersen, H. V.

    2016-01-01

    Mid-infrared (MIR) spectroscopy is emerging as an attractive alternative to near-infrared or visible spectroscopy. MIR spectroscopy offers a unique possibility to probe the fundamental absorption bands of a large number of gases as well as the vibrational spectra of complex molecules. In this paper...

  16. Waveguide resonances with selectable polarization in an infrared thermal emitter

    Directory of Open Access Journals (Sweden)

    Wei-Lun Huang

    2017-08-01

    Full Text Available A multi-band infrared thermal emitter with polarized waveguide resonances was investigated. The device is constructed by embedding the metallic grating strips within the resonant cavity of a metal/dielectric/metal (MDM structure. The proposed arrangement makes it possible to generate waveguide resonances with mutually orthogonal polarization, thereby providing an additional degree of freedom to vary the resonant wavelengths and polarizations in the medium infrared region. The measured reflection spectra and the finite-difference time-domain (FDTD simulation indicated that the electric fields of the waveguide modes with two orthogonal polarizations are distributed in different regions of the cavity. Resonant wavelengths in different polarizations can be adjusted by altering the period, the metallic line width, or the position of the embedded gold strips. The ratio of the full width at half maximum (FWHM to the peak wavelength was achieved to be smaller than 0.035. This study demonstrated a multi-band infrared thermal emission featuring a narrow bandwidth and polarization characteristics, which is quite suitable to be applied to the non-dispersive infrared (NDIR detection system.

  17. Secondary cell wall development in cotton fibers as examined with attenuated total reflection Fourier transform infrared spectroscopy

    Science.gov (United States)

    Cotton fibers harvested at 18, 20, 24, 28, 32, 36 and 40 days after flowering were examined using attenuated total reflection Fourier transform-infrared (ATR FT-IR) spectroscopy. The selected harvesting points coincide with secondary cell wall (SCW) development in the fibers. Progressive but moderat...

  18. Diffuse-reflectance fourier-transform mid-infrared spectroscopy as a method of characterizing changes in soil organic matter

    Science.gov (United States)

    Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (MidIR) can identify the presence of important organic functional groups in soil organic matter (SOM). Soils contain myriad organic and inorganic components that absorb in the MidIR so spectral interpretation needs to be validated in or...

  19. 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.

  20. Far Infrared spectroscopy of proteinogenic and other less common amino acids

    Science.gov (United States)

    Iglesias-Groth, S.; Cataldo, F.

    2018-05-01

    Far infrared spectroscopy is a powerful tool complementing the potential of mid infrared spectroscopy for the search and identification of organic molecules in space. The far infrared spectra of a total of 29 amino acids are reported in this study. In addition to the spectra of 20 common proteinogenic amino acids, spectra of a selection of 9 non-proteinogenic amino acids are also reported, including the 2-aminoisobutyric acid or α-aminoisobutyric acid which, with glycine, it is one of the most abundant amino acids found in meteorites. The present database of 29 far infrared spectra may serve as reference in the search for amino acids in space environments, given the new apportunities that JWST offers for mid and far IR spectroscopy.

  1. Application of reflectance micro-Fourier Transform infrared analysis to the study of coal macerals: An example from the Late Jurassic to Early Cretaceous coals of the Mist Mountain Formation, British Columbia, Canada

    Science.gov (United States)

    Mastalerz, Maria; Bustin, R.M.

    1996-01-01

    The applicability of the reflectance micro-Fourier Transform infra-red spectroscopy (FTIR) technique for analyzing the distribution of functional groups in coal macerals is discussed. High quality of spectra, comparable to those obtained using other FTIR techniques (KBr pellet and transmission micro-FTIR), indicate this technique can be applied to characterizing functional groups under most conditions. The ease of sample preparation, the potential to analyze large intact samples, and ability to characterize organic matter in areas as small as 20 ??m are the main advantages of reflectance micro-FTIR. The quantitative aspects of reflectance micro-FTIR require further study. The examples from the coal seams of the Mist Mountain Formation, British Columbia show that at high volatile bituminous rank, reflectance micro-FTIR provides valuable information on the character of aliphatic chains of vitrinite and liptinite macerals. Because the character of aliphatic chains influences bond disassociation energies, such information is useful from a hydrocarbon generation viewpoint. In medium volatile bituminous coal liptinite macerals are usually not detectable but this technique can be used to study the degree of oxidation and reactivity of vitrinite and semifusinite.

  2. Hygrothermal degradation of (3-glycidoxypropyl)trimethoxysilane films studied by neutron and X-ray reflectivity and attenuated total reflection infrared spectroscopy

    International Nuclear Information System (INIS)

    Tallant, David Robert; Garcia, Manuel Joseph; Majewski, Jaroslaw; Kent, Michael Stuart; Yim, Hyun

    2005-01-01

    Thin films of organosilanes have great technological importance in the areas of adhesion promotion, durability, and corrosion resistance. However, it is well-known that water can degrade organosilane films, particularly at elevated temperatures. In this work, X-ray and neutron reflectivity (XR and NR) were combined with attenuated total reflection infrared (ATR-IR) spectroscopy to study the chemical and structural changes within thin films of (3-glycidoxypropyl)trimethoxysilane (GPS) after exposure for various periods of time to air saturated with either D 2 O or H 2 O at 80 C. For NR and XR, ultrathin (∼100 (angstrom)) films were prepared by spin-coating. Both D 2 O and H 2 O provide neutron scattering contrast with GPS. Variations in the neutron scattering length density (SLD) profiles (a function of mass density and atomic composition) with conditioning time were measured after drying the samples out and also swelled with H 2 O or D 2 O vapor at room temperature. For samples that were dried out prior to measurement, little or no change was observed for H 2 O conditioning up to 3.5 days, but large changes were observed after 30 days of conditioning. The range of conditioning time for this structural change was narrowed to between 4 and 10 days with XR. The SLD profiles indicated that the top portion of the GPS film was transformed into a thick low-density layer after conditioning, but the bottom portion showed little structural change. A previous NR study of as-prepared GPS films involving swelling with deuterated nitrobenzene showed that the central portion of the film has much lower cross-link density than the region nearest the substrate. The present data show that the central portion also swells to a much greater extent with water and hydrolyzes more rapidly. The chemical degradation mechanism was identified by IR as hydrolysis of siloxane bonds. For ATR-IR, GPS films were prepared by dip-coating, which resulted in a greater and more variable thickness than

  3. [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.

  4. Far infrared near normal specular reflectivity of Nix(SiO2)1-x (x = 1.0, 0.84, 0.75, 0.61, 0.54, 0.28) granular films

    KAUST Repository

    Massa, Néstor E.

    2010-04-01

    One of the current issues at the basis of the understanding of novel materials is the degree of the role played by spatial inhomogeneities due to subtle phase separations. To clarify this picture here we compare the plain glass network response of transition metal granular films with different metal fractions against what is known for conducting oxides. Films for Nix(SiO2)1-x (x = 1.0, 0.84, 0.75, 0.61, 0.54, 0.28) were studied by temperature dependent far infrared measurements. While for pure Ni the spectrum shows a flat high reflectivity, those for x ∼ 0.84 and ∼0.75 have a Drude component, vibrational modes mostly carrier screened, and a long tail that extents toward near infrared. This is associated with hopping electron conductivity and strong electron-phonon interactions. The relative reduction of the number of carriers in Ni0.75(SiO2)0.25 allows less screened phonon bands on the top of a continuum and a wide and overdamped oscillator at mid-infrared frequencies. Ni0.54(SiO2)0.46 and Ni0.28(SiO2)0.72 have well defined vibrational bands and a sharp threshold at ∼1450 cm-1. It is most remarkable that a distinctive resonant peak at ∼1250 cm-1 found for p-polarized angle dependent specular reflectivity. It originates in an electron cloud traced to electrons that are not able to overcome the metal-dielectric interface that, beating against the positive background, generates the electric dipole. Overall, we conclude that the spectra are analogous to those regularly found in conducting oxides where with a suitable percolating network polarons are formed. © 2009 Elsevier B.V. All rights reserved.

  5. [Study on predicting sugar content and valid acidity of apples by near infrared diffuse reflectance technique].

    Science.gov (United States)

    Liu, Yan-de; Ying, Yi-bin; Fu, Xia-ping

    2005-11-01

    The nondestructive method for quantifying sugar content (SC) and available acid (VA) of intact apples using diffuse near infrared reflectance and optical fiber sensing techniques were explored in the present research. The standard sample sets and prediction models were established by partial least squares analysis (PLS). A total of 120 Shandong Fuji apples were tested in the wave number of 12,500 - 4000 cm(-1) using Fourier transform near infrared spectroscopy. The results of the research indicated that the nondestructive quantification of SC and VA, gave a high correlation coefficient 0.970 and 0.906, a low root mean square error of prediction (RMSEP) 0.272 and 0.056 2, a low root mean square error of calibration (RMSEC) 0.261 and 0.0677, and a small difference between RMSEP and RMSEC 0.011 a nd 0.0115. It was suggested that the diffuse nearinfrared reflectance technique be feasible for nondestructive determination of apple sugar content in the wave number range of 10,341 - 5461 cm(-1) and for available acid in the wave number range of 10,341 - 3818 cm(-1).

  6. Hyperspectral optical imaging of human iris in vivo: characteristics of reflectance spectra

    Science.gov (United States)

    Medina, José M.; Pereira, Luís M.; Correia, Hélder T.; Nascimento, Sérgio M. C.

    2011-07-01

    We report a hyperspectral imaging system to measure the reflectance spectra of real human irises with high spatial resolution. A set of ocular prosthesis was used as the control condition. Reflectance data were decorrelated by the principal-component analysis. The main conclusion is that spectral complexity of the human iris is considerable: between 9 and 11 principal components are necessary to account for 99% of the cumulative variance in human irises. Correcting image misalignments associated with spontaneous ocular movements did not influence this result. The data also suggests a correlation between the first principal component and different levels of melanin present in the irises. It was also found that although the spectral characteristics of the first five principal components were not affected by the radial and angular position of the selected iridal areas, they affect the higher-order ones, suggesting a possible influence of the iris texture. The results show that hyperspectral imaging in the iris, together with adequate spectroscopic analyses provide more information than conventional colorimetric methods, making hyperspectral imaging suitable for the characterization of melanin and the noninvasive diagnosis of ocular diseases and iris color.

  7. 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

  8. 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."

  9. Advantages of infrared transflection micro spectroscopy and paraffin-embedded sample preparation for biological studies

    Science.gov (United States)

    Yao, Jie; Li, Qian; Zhou, Bo; Wang, Dan; Wu, Rie

    2018-04-01

    Fourier-Transform Infrared micro-spectroscopy is an excellent method for biological analyses. In this paper, series metal coating films on ITO glass were prepared by the electrochemical method and the different thicknesses of paraffin embedding rat's brain tissue on the substrates were studied by IR micro-spetroscopy in attenuated total reflection (ATR) mode and transflection mode respectively. The Co-Ni-Cu alloy coating film with low cost is good reflection substrates for the IR analysis. The infrared microscopic transflection mode needs not to touch the sample at all and can get the IR spectra with higher signal to noise ratios. The Paraffin-embedding method allows tissues to be stored for a long time for re-analysis to ensure the traceability of the sample. Also it isolates the sample from the metal and avoids the interaction of biological tissue with the metals. The best thickness of the tissues is 4 μm.

  10. Effect of near-infrared-radiation reflective screen materials on ventilation requirement, crop transpiration and water use efficiency of a greenhouse rose crop

    NARCIS (Netherlands)

    Stanghellini, C.; Jianfeng, D.; Kempkes, F.L.K.

    2011-01-01

    The effect of Near Infrared (NIR)-reflective screen material on ventilation requirement, crop transpiration and water use efficiency of a greenhouse rose crop was investigated in an experiment whereby identical climate was ensured in greenhouse compartments installed with either NIR-reflective or

  11. Infrared Fe II lines in Eta Carinae and a possible interpretation of infrared excesses

    International Nuclear Information System (INIS)

    Thackeray, A.D.

    1978-01-01

    The identification of very strong emission lines in the near infrared spectrum of Eta Carinae with newly recognised high-level transitions of Fe II raises the possibility that the infrared excesses of hot emission-line stars may be due to dielectronic recombination of Fe II. Johansson's Fe II lines also need to be considered in the interpretation of the infrared spectra of supernovae. (author)

  12. 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)

  13. 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)

  14. Comment on "A spectroscopic comparison of selected Chinese kaolinite, coal bearing kaolinite and halloysite--a mid-infrared and near-infrared study" and "Infrared and infrared emission spectroscopic study of typical Chinese kaolinite and halloysite" by Hongfei Cheng et al. (2010).

    Science.gov (United States)

    Kloprogge, J Theo

    2015-02-05

    In two papers Cheng et al. (2010) reported in this journal on the mid-infrared, near-infrared and infrared emission spectroscopy of a halloysite from Hunan Xianrenwan, China. This halloysite contains around 8% of quartz (SiO2) and nearly 9% gibbsite (Al(OH)3). In their interpretation of the spectra these impurities were completely ignored. Careful comparison with a phase pure halloysite from Southern Belgium, synthetic gibbsite, gibbsite from Minas Gerais, and quartz show that these impurities do have a marked influence on the mid-infrared and infrared emission spectra. In the near-infrared, the effect is much less pronounced. Quartz does not show bands in this region and the gibbsite bands will be very weak. Comparison still show that the presence of gibbsite does contribute to the overall spectrum and bands that were ascribed to the halloysite alone do coincide with those of gibbsite. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Analysis of contaminants on electronic components by reflectance FTIR spectroscopy

    International Nuclear Information System (INIS)

    Griffith, G.W.

    1982-09-01

    The analysis of electronic component contaminants by infrared spectroscopy is often a difficult process. Most of the contaminants are very small, which necessitates the use of microsampling techniques. Beam condensers will provide the required sensitivity but most require that the sample be removed from the substrate before analysis. Since it can be difficult and time consuming, it is usually an undesirable approach. Micro ATR work can also be exasperating, due to the difficulty of positioning the sample at the correct place under the ATR plate in order to record a spectrum. This paper describes a modified reflection beam condensor which has been adapted to a Nicolet 7199 FTIR. The sample beam is directed onto the sample surface and reflected from the substrate back to the detector. A micropositioning XYZ stage and a close-focusing telescope are used to position the contaminant directly under the infrared beam. It is possible to analyze contaminants on 1 mm wide leads surrounded by an epoxy matrix using this device. Typical spectra of contaminants found on small circuit boards are included

  16. 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.

  17. The Advantages of an Attenuated Total Internal Reflection Infrared Microspectroscopic Imaging Technique for the Analysis of Polymer Laminates.

    Science.gov (United States)

    Ling, Chen; Sommer, André J

    2015-06-01

    Until recently, the analysis of polymer laminates using infrared microspectroscopy involved the painstaking separation of individual layers by dissection or by obtaining micrometer thin cross-sections. The latter usually requires the expertise of an individual trained in microtomy and even then, the very structure of the laminate could affect the outcome of the spectral results. The recent development of attenuated total internal reflection (ATR) infrared microspectroscopy imaging has provided a new avenue for the analysis of these multilayer structures. This report compares ATR infrared microspectroscopy imaging with conventional transmission infrared microspectroscopy imaging. The results demonstrate that the ATR method offers improved spatial resolution, eliminates a variety of competing optical processes, and requires minimal sample preparation relative to transmission measurements. These advantages were illustrated using a polymer laminate consisting of 11 different layers whose thickness ranged in size from 4-20 μm. The spatial resolution achieved by using an ATR-FTIR (Fourier transform infrared spectroscopy) imaging technique was diffraction limited. Contrast in the ATR images was enhanced by principal component analysis.

  18. Absorption infrared spectra of interaction products of cyclic polyethers 18-crown-6 and dibenzo-18-crown-6 with uranyl dinitrate hexahydrate

    International Nuclear Information System (INIS)

    Chumaevskij, N.A.; Belomestnykh, V.I.; Razgonyaeva, G.A.; Shabel'nik, K.S.; Afanas'eva, E.E.

    1988-01-01

    Using the method of IR spectroscopy it is established that during interaction of uranyl nitrate hexahydrate (UNH) with crown-ethers under investigation macrocycles adhere to UO 2 2+ via hydrogen bonds between water molecules and oxygen of polyethers. Interaction of UNH with the above-mentioned crowns leads to conformational rearrangement of cycles of polyethers and improvement of their symmetry, reflecting in noticeable simplification of IR spectra of interaction products as compared to spectra of initial cyclic polyethers

  19. Detection of Lettuce Discoloration Using Hyperspectral Reflectance Imaging.

    Science.gov (United States)

    Mo, Changyeun; Kim, Giyoung; Lim, Jongguk; Kim, Moon S; Cho, Hyunjeong; Cho, Byoung-Kwan

    2015-11-20

    Rapid visible/near-infrared (VNIR) hyperspectral imaging methods, employing both a single waveband algorithm and multi-spectral algorithms, were developed in order to discrimination between sound and discolored lettuce. Reflectance spectra for sound and discolored lettuce surfaces were extracted from hyperspectral reflectance images obtained in the 400-1000 nm wavelength range. The optimal wavebands for discriminating between discolored and sound lettuce surfaces were determined using one-way analysis of variance. Multi-spectral imaging algorithms developed using ratio and subtraction functions resulted in enhanced classification accuracy of above 99.9% for discolored and sound areas on both adaxial and abaxial lettuce surfaces. Ratio imaging (RI) and subtraction imaging (SI) algorithms at wavelengths of 552/701 nm and 557-701 nm, respectively, exhibited better classification performances compared to results obtained for all possible two-waveband combinations. These results suggest that hyperspectral reflectance imaging techniques can potentially be used to discriminate between discolored and sound fresh-cut lettuce.

  20. Optimum combinations of visible and near-infrared reflectances for estimating the fraction of photosynthetically available radiation absorbed by plants

    Science.gov (United States)

    Podaire, Alain; Deschamps, Pierre-Yves; Frouin, R.; Asrar, Ghassem

    1991-01-01

    A useful parameter to estimate terrestrial primary productivity, that can be sensed from space, is the daily averaged fraction of Photosynthetically Available Radiation (PAR) absorbed by plants. To evaluate this parameter, investigators have relied on the fact that the relative amount of radiation reflected by a vegetated surface in the visible and near infrared depends on the fraction of the surface covered by the vegetation and therefore, correlates with absorbed PAR. They have used vegetation indices, namely normalized difference and simple ratio, to derive absorbed PAR. The problem with normalized difference and simple ratio is first, they are non linear functions of radiance or reflectance and therefore, cannot be readily applied to heterogeneous targets, second, they are used in generally nonlinear relationships, which make time integrals of the indices not proportional to primary productivity, and third, the relationships depend strongly on the type of canopy and background. To remove these limitations, linear combinations of visible and near infrared reflectances at optimum (one or two) viewing zenith angles are proposed.

  1. Prediction of biogas yield and its kinetics in reed canary grass using near infrared reflectance spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Kandel, Tanka Prasad; Gislum, René; Jørgensen, Uffe

    2013-01-01

    A rapid method is needed to assess biogas and methane yield potential of various kinds of substrate prior to anaerobic digestion. This study reports near infrared reflectance spectroscopy (NIRS) as a rapid alternative method to the conventional batch methods for prediction of specific biogas yield...

  2. Suitability of faecal near-infrared reflectance spectroscopy (NIRS) predictions for estimating gross calorific value

    Energy Technology Data Exchange (ETDEWEB)

    De la Roza-Delgado, B.; Modroño, S.; Vicente, F.; Martínez-Fernández, A.; Soldado, A.

    2015-07-01

    A total of 220 faecal pig and poultry samples, collected from different experimental trials were employed with the aim to demonstrate the suitability of Near Infrared Reflectance Spectroscopy (NIRS) technology for estimation of gross calorific value on faeces as output products in energy balances studies. NIR spectra from dried and grounded faeces samples were analyzed using a Foss NIRSystem 6500 instrument, scanning over the wavelength range 400-2500 nm. Validation studies for quantitative analytical models were carried out to estimate the relevance of method performance associated to reference values to obtain an appropriate, accuracy and precision. The results for prediction of gross calorific value (GCV) of NIRS calibrations obtained for individual species showed high correlation coefficients comparing chemical analysis and NIRS predictions, ranged from 0.92 to 0.97 for poultry and pig. For external validation, the ratio between the standard error of cross validation (SECV) and the standard error of prediction (SEP) varied between 0.73 and 0.86 for poultry and pig respectively, indicating a sufficiently precision of calibrations. In addition a global model to estimate GCV in both species was developed and externally validated. It showed correlation coefficients of 0.99 for calibration, 0.98 for cross-validation and 0.97 for external validation. Finally, relative uncertainty was calculated for NIRS developed prediction models with the final value when applying individual NIRS species model of 1.3% and 1.5% for NIRS global prediction. This study suggests that NIRS is a suitable and accurate method for the determination of GCV in faeces, decreasing cost, timeless and for convenient handling of unpleasant samples.. (Author)

  3. Near Infrared Spectroscopy Calibration for Wood Chemistry: Which Chemometric Technique Is Best for Prediction and Interpretation?

    OpenAIRE

    Via, Brian K.; Zhou, Chengfeng; Acquah, Gifty; Jiang, Wei; Eckhardt, Lori

    2014-01-01

    This paper addresses the precision in factor loadings during partial least squares (PLS) and principal components regression (PCR) of wood chemistry content from near infrared reflectance (NIR) spectra. The precision of the loadings is considered important because these estimates are often utilized to interpret chemometric models or selection of meaningful wavenumbers. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set. PLS and PCR, before and af...

  4. 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

  5. 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 .

  6. Mid-infrared, long wave infrared (4-12 μm) molecular emission signatures from pharmaceuticals using laser-induced breakdown spectroscopy (LIBS).

    Science.gov (United States)

    Yang, Clayton S-C; Brown, Ei E; Kumi-Barimah, Eric; Hommerich, Uwe H; Jin, Feng; Trivedi, Sudhir B; Samuels, Alan C; Snyder, A Peter

    2014-01-01

    In an effort to augment the atomic emission spectra of conventional laser-induced breakdown spectroscopy (LIBS) and to provide an increase in selectivity, mid-wave to long-wave infrared (IR), LIBS studies were performed on several organic pharmaceuticals. Laser-induced breakdown spectroscopy signature molecular emissions of target organic compounds are observed for the first time in the IR fingerprint spectral region between 4-12 μm. The IR emission spectra of select organic pharmaceuticals closely correlate with their respective standard Fourier transform infrared spectra. Intact and/or fragment sample molecular species evidently survive the LIBS event. The combination of atomic emission signatures derived from conventional ultraviolet-visible-near-infrared LIBS with fingerprints of intact molecular entities determined from IR LIBS promises to be a powerful tool for chemical detection.

  7. Infrared characterization of environmental samples by pulsed photothermal spectroscopy

    International Nuclear Information System (INIS)

    Seidel, W.; Foerstendorf, H.; Heise, K.H.; Nicolai, R.; Schamlott, A.; Ortega, J.M.; Glotin, F.; Prazeres, R.

    2004-01-01

    Low concentration of toxic radioactive metals in environmental samples often limits the interpretation of results of infrared studies investigating the interaction processes between the metal ions and environmental compartments. For the first time, we could show that photothermal infrared spectroscopy performed with a pulsed free electron laser can provide reliable infrared spectra throughout a distinct spectral range of interest. In this model investigation, we provide vibrational absorption spectra of a rare earth metal salt dissolved in a KBr matrix and a natural calcite sample obtained by photothermal beam deflection (PTBD) technique and FT-IR (Fourier-transform infrared) spectroscopy, respectively. General agreement was found between all spectra of the different recording techniques. Spectral deviations were observed with samples containing low concentration of the rare earth metal salt indicating a lower detection limit of the photothermal method as compared to conventional FT-IR spectroscopy. (authors)

  8. Spectra from 2.5-15 μm of tissue phantom materials, optical clearing agents and ex vivo human skin: implications for depth profiling of human skin

    International Nuclear Information System (INIS)

    Viator, John A; Choi, Bernard; Peavy, George M; Kimel, Sol; Nelson, J Stuart

    2003-01-01

    Infrared measurements have been used to profile or image biological tissue, including human skin. Usually, analysis of such measurements has assumed that infrared absorption is due to water and collagen. Such an assumption may be reasonable for soft tissue, but introduction of exogenous agents into skin or the measurement of tissue phantoms has raised the question of their infrared absorption spectrum. We used Fourier transform infrared spectroscopy in attenuated total reflection mode to measure the infrared absorption spectra, in the range of 2-15 μm, of water, polyacrylamide, Intralipid, collagen gels, four hyperosmotic clearing agents (glycerol, 1,3-butylene glycol, trimethylolpropane, Topicare TM ), and ex vivo human stratum corneum and dermis. The absorption spectra of the phantom materials were similar to that of water, although additional structure was noted in the range of 6-10 μm. The absorption spectra of the clearing agents were more complex, with molecular absorption bands dominating between 6 and 12 μm. Dermis was similar to water, with collagen structure evident in the 6-10 μm range. Stratum corneum had a significantly lower absorption than dermis due to a lower content of water. These results suggest that the assumption of water-dominated absorption in the 2.5-6 μm range is valid. At longer wavelengths, clearing agent absorption spectra differ significantly from the water spectrum. This spectral information can be used in pulsed photothermal radiometry or utilized in the interpretation of reconstructions in which a constant μ ir is used. In such cases, overestimating μ ir will underestimate chromophore depth and vice versa, although the effect is dependent on actual chromophore depth. (note)

  9. Low temperature hydrogen plasma-assisted atomic layer deposition of copper studied using in situ infrared reflection absorption spectroscopy

    International Nuclear Information System (INIS)

    Chaukulkar, Rohan P.; Rai, Vikrant R.; Agarwal, Sumit; Thissen, Nick F. W.

    2014-01-01

    Atomic layer deposition (ALD) is an ideal technique to deposit ultrathin, conformal, and continuous metal thin films. However, compared to the ALD of binary materials such as metal oxides and metal nitrides, the surface reaction mechanisms during metal ALD are not well understood. In this study, the authors have designed and implemented an in situ reflection-absorption infrared spectroscopy (IRAS) setup to study the surface reactions during the ALD of Cu on Al 2 O 3 using Cu hexafluoroacetylacetonate [Cu(hfac) 2 ] and a remote H 2 plasma. Our infrared data show that complete ligand-exchange reactions occur at a substrate temperature of 80 °C in the absence of surface hydroxyl groups. Based on infrared data and previous studies, the authors propose that Cu(hfac) 2 dissociatively chemisorbs on the Al 2 O 3 surface, where the Al-O-Al bridge acts as the surface reactive site, leading to surface O-Cu-hfac and O-Al-hfac species. Surface saturation during the Cu(hfac) 2 half-cycle occurs through blocking of the available chemisorption sites. In the next half-reaction cycle, H radicals from an H 2 plasma completely remove these surface hfac ligands. Through this study, the authors have demonstrated the capability of in situ IRAS as a tool to study surface reactions during ALD of metals. While transmission and internal reflection infrared spectroscopy are limited to the first few ALD cycles, IRAS can be used to probe all stages of metal ALD starting from initial nucleation to the formation of a continuous film

  10. Characterization of silver halide fiber optics and hollow silica waveguides for use in the construction of a mid-infrared attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy probe.

    Science.gov (United States)

    Damin, Craig A; Sommer, André J

    2013-11-01

    Advances in fiber optic materials have allowed for the construction of fibers and waveguides capable of transmitting infrared radiation. An investigation of the transmission characteristics associated with two commonly used types of infrared-transmitting fibers/waveguides for prospective use in a fiber/waveguide-coupled attenuated total internal reflection (ATR) probe was performed. Characterization of silver halide polycrystalline fiber optics and hollow silica waveguides was done on the basis of the transmission of infrared light using a conventional fiber optic coupling accessory and an infrared microscope. Using the fiber optic coupling accessory, the average percent transmission for three silver halide fibers was 18.1 ± 6.1% relative to a benchtop reflection accessory. The average transmission for two hollow waveguides (HWGs) using the coupling accessory was 8.0 ± 0.3%. (Uncertainties in the relative percent transmission represent the standard deviations.) Reduced transmission observed for the HWGs was attributed to the high numerical aperture of the coupling accessory. Characterization of the fibers/waveguides using a zinc selenide lens objective on an infrared microscope indicated 24.1 ± 7.2% of the initial light input into the silver halide fibers was transmitted. Percent transmission obtained for the HWGs was 98.7 ± 0.1%. Increased transmission using the HWGs resulted from the absence or minimization of insertion and scattering losses due to the hollow air core and a better-matched numerical aperture. The effect of bending on the transmission characteristics of the fibers/waveguides was also investigated. Significant deviations in the transmission of infrared light by the solid-core silver halide fibers were observed for various bending angles. Percent transmission greater than 98% was consistently observed for the HWGs at the bending angles. The combined benefits of high percent transmission, reproducible instrument responses, and increased bending

  11. Quantitative analysis of reflection electron energy loss spectra to determine electronic and optical properties of Fe–Ni alloy thin films

    International Nuclear Information System (INIS)

    Tahir, Dahlang; Oh, Sukh Kun; Kang, Hee Jae; Tougaard, Sven

    2016-01-01

    Highlights: • Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). • The energy loss functions (ELF) are dominated by a plasmon peak at 23.6 eV for Fe and moves gradually to lower energies in Fe-Ni alloys towards the bulk plasmon energy of Ni at 20.5 eV. • Fe has a strong effect on the dielectric and optical properties of Fe-Ni alloy thin films even for an alloy with 72% Ni. Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). - Abstract: Electronic and optical properties of Fe–Ni alloy thin films grown on Si (1 0 0) by ion beam sputter deposition were studied via quantitative analyses of reflection electron energy loss spectra (REELS). The analysis was carried out by using the QUASES-XS-REELS and QUEELS-ε(k,ω)-REELS softwares to determine the energy loss function (ELF) and the dielectric functions and optical properties by analyzing the experimental spectra. For Ni, the ELF shows peaks around 3.6, 7.5, 11.7, 20.5, 27.5, 67 and 78 eV. The peak positions of the ELF for Fe_2_8Ni_7_2 are similar to those of Fe_5_1Ni_4_9, even though there is a small peak shift from 18.5 eV for Fe_5_1Ni_4_9 to 18.7 eV for Fe_2_8Ni_7_2. A plot of n, k, ε_1, and ε_2 shows that the QUEELS-ε(k,ω)-REELS software for analysis of REELS spectra is useful for the study of optical properties of transition metal alloys. For Fe–Ni alloy with high Ni concentration (Fe_2_8Ni_7_2), ε_1, and ε_2 have strong similarities with those of Fe. This indicates that the presence of Fe in the Fe–Ni alloy thin films has a strong effect.

  12. 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.)

  13. 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

  14. A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

    KAUST Repository

    Shi, Feifei; Ross, Philip N.; Zhao, Hui; Liu, Gao; Somorjai, Gabor A.; Komvopoulos, Kyriakos

    2015-01-01

    © 2015 American Chemical Society. Although controlling the interfacial chemistry of electrodes in Li-ion batteries (LIBs) is crucial for maintaining the reversibility, electrolyte decomposition has not been fully understood. In this study, electrolyte decomposition on model electrode surfaces (Au and Sn) was investigated by in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy. Simultaneously obtained ATR-FTIR spectra and cyclic voltammetry measurements show that lithium ethylene dicarbonate and lithium propionate form on the Au electrode at 0.6 V, whereas diethyl 2,5-dioxahexane dicarboxylate and lithium propionate form on the Sn electrode surface at 1.25 V. A noncatalytic reduction path on the Au surface and a catalytic reduction path on the Sn surface are introduced to explain the surface dependence of the overpotential and product selectivity. This represents a new concept for explaining electrolyte reactions on the anode of LIBs. The present investigation shows that catalysis plays a dominant role in the electrolyte decomposition process and has important implications in electrode surface modification and electrolyte recipe selection, which are critical factors for enhancing the efficiency, durability, and reliability of LIBs.

  15. A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

    KAUST Repository

    Shi, Feifei

    2015-03-11

    © 2015 American Chemical Society. Although controlling the interfacial chemistry of electrodes in Li-ion batteries (LIBs) is crucial for maintaining the reversibility, electrolyte decomposition has not been fully understood. In this study, electrolyte decomposition on model electrode surfaces (Au and Sn) was investigated by in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy. Simultaneously obtained ATR-FTIR spectra and cyclic voltammetry measurements show that lithium ethylene dicarbonate and lithium propionate form on the Au electrode at 0.6 V, whereas diethyl 2,5-dioxahexane dicarboxylate and lithium propionate form on the Sn electrode surface at 1.25 V. A noncatalytic reduction path on the Au surface and a catalytic reduction path on the Sn surface are introduced to explain the surface dependence of the overpotential and product selectivity. This represents a new concept for explaining electrolyte reactions on the anode of LIBs. The present investigation shows that catalysis plays a dominant role in the electrolyte decomposition process and has important implications in electrode surface modification and electrolyte recipe selection, which are critical factors for enhancing the efficiency, durability, and reliability of LIBs.

  16. Spectral reflectance study of the Hadley-Appenine (Apollo 15) region

    International Nuclear Information System (INIS)

    Lucey, P.G.; Hawke, B.R.

    1985-01-01

    Twenty three near infrared spectra were obtained from the Mauna Kea Observatory 2.2 m telescope. Results of an analysis of near infrared spectra obtained for surface units in the Hadley-Apennine region were presented. Compositional trends from the interior to exterior of the Imbrium are discussed

  17. 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.

  18. Application of visible and infrared spectroscopy for the evaluation of evolved glauconite

    Science.gov (United States)

    Chattoraj, Shovan L.; Banerjee, Santanu; van der Meer, Freek; Champati Ray, P. K.

    2018-02-01

    The Oligocene Maniyara Fort Formation in western India exhibits two distinct glauconite types with different maturation states, which are characterized by their spectral response in the visible to infrared spectrum of electromagnetic radiation. Spectral signatures of Maniyara Fort glauconites display absorption features at approximately 0.77, 1.08, 1.9, 2.3 μm in the visible-short-wave infrared (SWIR) and 2.8 and 10 μm in the mid-infrared (MIR) region which vary with K2O content of glauconite. The spectra of glauconite varies significantly as a function of its cationic contents and substitution in different sites. The maturity is found to increase in tandem with the metal-metal charge transfer (CT) and the Fe2+ dd absorption band respectively at 1.08 and 0.77 μm. H2O and OH- signatures at the NIR region reflect differences in the sensitivity of glauconites with different molecular H2O content. In the MIR region, a gradual shift of the Sisbnd O stretch at 10 μm towards lower wavelengths indicates the dominance of smectite layers in glauconites. This study demonstrates a strong correlation between the proportion of expandable layers in the glauconite structure with variations in characteristic band position, depth and symmetry in reflectance and emissivity.

  19. 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.

  20. Study of the photoexcited carrier dynamics in InP:Fe using time-resolved reflection and photoluminescence spectra

    International Nuclear Information System (INIS)

    Huang Shihua; Li Xi; Lu Fang

    2004-01-01

    The photoexcited carrier dynamics and photoluminescence of the undoped InP and Fe implanted InP was studied by time-resolved reflection and photoluminescence spectra. The decay times of reflection recovery and the radiative recombination for Fe implanted InP are shorter than those of undoped InP. Considering the surface recombination, a model was developed to simulate the reflection recovery dynamics, it agrees with the experimental results very well. Moreover, we obtained the ambipolar diffusion coefficient and the surface recombination velocity by using the model. For Fe-doped InP, the surface recombination velocity is much larger than that for the undoped InP, which is probably due to Fe 2+/3+ trapping centers and the large surface band bending. The PL decay time for Fe implanted InP is shorter than that for undoped InP, which is ascribed to the capture centers introduced by metallic precipitates

  1. Chemical fingerprinting of Arabidopsis using Fourier transform infrared (FT-IR) spectroscopic approaches.

    Science.gov (United States)

    Gorzsás, András; Sundberg, Björn

    2014-01-01

    Fourier transform infrared (FT-IR) spectroscopy is a fast, sensitive, inexpensive, and nondestructive technique for chemical profiling of plant materials. In this chapter we discuss the instrumental setup, the basic principles of analysis, and the possibilities for and limitations of obtaining qualitative and semiquantitative information by FT-IR spectroscopy. We provide detailed protocols for four fully customizable techniques: (1) Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS): a sensitive and high-throughput technique for powders; (2) attenuated total reflectance (ATR) spectroscopy: a technique that requires no sample preparation and can be used for solid samples as well as for cell cultures; (3) microspectroscopy using a single element (SE) detector: a technique used for analyzing sections at low spatial resolution; and (4) microspectroscopy using a focal plane array (FPA) detector: a technique for rapid chemical profiling of plant sections at cellular resolution. Sample preparation, measurement, and data analysis steps are listed for each of the techniques to help the user collect the best quality spectra and prepare them for subsequent multivariate analysis.

  2. Infrared Absorption by Atmospheric Aerosols in Mexico City during MILAGRO.

    Science.gov (United States)

    Kelley, K. L.; Mangu, A.; Gaffney, J. S.; Marley, N. A.

    2007-12-01

    Past research in our group using cylindrical internal reflectance spectroscopy has indicated that aqueous aerosols could contribute to the radiative warming as greenhouse species (1,2). Although aerosol radiative effects have been known for sometime and are considered one of the major uncertainties in climate change modeling, most of the studies have focused on the forcing due to scattering and absorption of radiation in the uv- visible region (3). Infrared spectral information also allows the confirmation of key functional groups that are responsible for enhanced absorption observations from secondary organics in the uv-visible region. This work extends our efforts to evaluate the infrared absorption by aerosols, particularly organics, that are now found to be a major fraction of urban and regional aerosols in the 0.1 to 1.0 micron size range and to help identify key types of organics that can contribute to aerosol absorption. During the MILAGRO campaign, quartz filter samples were taken at 12-hour intervals from 5 am to 5 pm (day) and from 5 pm to 5 am (night) during the month of March 2006. These samples were taken at the two super-sites, T-0 (Instituto Mexicano de Petroleo in Mexico City) and T-1 (Universidad Technologica de Tecamac, State of Mexico). The samples have been characterized for total carbon content (stable isotope mass spectroscopy) and natural radionuclide tracers, as well as for their UV-visible spectroscopic properties by using integrating sphere diffuse reflectance spectroscopy (Beckman DU with a Labsphere accessory). These same samples have been characterized in the mid and near infrared spectral ranges using diffuse reflection spectroscopy (Nicolet 6700 FTIR with a Smart Collector accessory). Aerosol samples were removed from the surfaces of the aerosol filters by using Si-Carb sampler. The samples clearly indicate the presence of carbonyl organic constituents and the spectra are quite similar to those observed for humic and fulvic acids

  3. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

    International Nuclear Information System (INIS)

    Groessle, Robin

    2015-01-01

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  4. Evaluating Leaf and Canopy Reflectance of Stressed Rice Plants to Monitor Arsenic Contamination

    Directory of Open Access Journals (Sweden)

    Varaprasad Bandaru

    2016-06-01

    Full Text Available Arsenic contamination is a serious problem in rice cultivated soils of many developing countries. Hence, it is critical to monitor and control arsenic uptake in rice plants to avoid adverse effects on human health. This study evaluated the feasibility of using reflectance spectroscopy to monitor arsenic in rice plants. Four arsenic levels were induced in hydroponically grown rice plants with application of 0, 5, 10 and 20 µmol·L−1 sodium arsenate. Reflectance spectra of upper fully expanded leaves were acquired over visible and infrared (NIR wavelengths. Additionally, canopy reflectance for the four arsenic levels was simulated using SAIL (Scattering by Arbitrarily Inclined Leaves model for various soil moisture conditions and leaf area indices (LAI. Further, sensitivity of various vegetative indices (VIs to arsenic levels was assessed. Results suggest that plants accumulate high arsenic amounts causing plant stress and changes in reflectance characteristics. All leaf spectra based VIs related strongly with arsenic with coefficient of determination (r2 greater than 0.6 while at canopy scale, background reflectance and LAI confounded with spectral signals of arsenic affecting the VIs’ performance. Among studied VIs, combined index, transformed chlorophyll absorption reflectance index (TCARI/optimized soil adjusted vegetation index (OSAVI exhibited higher sensitivity to arsenic levels and better resistance to soil backgrounds and LAI followed by red edge based VIs (modified chlorophyll absorption reflectance index (MCARI and TCARI suggesting that these VIs could prove to be valuable aids for monitoring arsenic in rice fields.

  5. 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

  6. Quantification of betaglucans, lipid and protein contents in whole oat groats (Avena sativa L.) using near infrared reflectance spectroscopy

    Science.gov (United States)

    Whole oat has been described as an important healthy food for humans due to its beneficial nutritional components. Near infrared reflectance spectroscopy (NIRS) is a powerful, fast, accurate and non-destructive analytical tool that can be substituted for some traditional chemical analysis. A total o...

  7. Near Infrared Spectral Linearisation in Quantifying Soluble Solids Content of Intact Carambola

    Directory of Open Access Journals (Sweden)

    Mohd Zubir MatJafri

    2013-04-01

    Full Text Available This study presents a novel application of near infrared (NIR spectral linearisation for measuring the soluble solids content (SSC of carambola fruits. NIR spectra were measured using reflectance and interactance methods. In this study, only the interactance measurement technique successfully generated a reliable measurement result with a coefficient of determination of (R2 = 0.724 and a root mean square error of prediction for (RMSEP = 0.461° Brix. The results from this technique produced a highly accurate and stable prediction model compared with multiple linear regression techniques.

  8. Near infrared spectral linearisation in quantifying soluble solids content of intact carambola.

    Science.gov (United States)

    Omar, Ahmad Fairuz; MatJafri, Mohd Zubir

    2013-04-12

    This study presents a novel application of near infrared (NIR) spectral linearisation for measuring the soluble solids content (SSC) of carambola fruits. NIR spectra were measured using reflectance and interactance methods. In this study, only the interactance measurement technique successfully generated a reliable measurement result with a coefficient of determination of (R2) = 0.724 and a root mean square error of prediction for (RMSEP) = 0.461° Brix. The results from this technique produced a highly accurate and stable prediction model compared with multiple linear regression techniques.

  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. Raman spectra of lithium compounds

    Science.gov (United States)

    Gorelik, V. S.; Bi, Dongxue; Voinov, Y. P.; Vodchits, A. I.; Gorshunov, B. P.; Yurasov, N. I.; Yurasova, I. I.

    2017-11-01

    The paper is devoted to the results of investigating the spontaneous Raman scattering spectra in the lithium compounds crystals in a wide spectral range by the fibre-optic spectroscopy method. We also present the stimulated Raman scattering spectra in the lithium hydroxide and lithium deuteride crystals obtained with the use of powerful laser source. The symmetry properties of the lithium hydroxide, lithium hydroxide monohydrate and lithium deuteride crystals optical modes were analyzed by means of the irreducible representations of the point symmetry groups. We have established the selection rules in the Raman and infrared absorption spectra of LiOH, LiOH·H2O and LiD crystals.

  12. Characterization of InSb layers on GaAs substrates using infrared reflectance and a modified oscillator formula

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, J.A.A., E-mail: Japie.Engelbrecht@nmmu.ac.z [Physics Department, Nelson Mandela Metropolitan University, Box 77000, Port Elizabeth 6031 (South Africa); Wagener, M.C. [Physics Department, Nelson Mandela Metropolitan University, Box 77000, Port Elizabeth 6031 (South Africa)

    2009-12-01

    InSb epilayers on GaAs substrates are analyzed using infrared reflectance spectroscopy, but employing a modified Drude oscillator formula. The modified formula enables the determination of 13 parameters: six dielectric parameters for both layer and substrate separately, as well as the thickness of the layer. The formula is tested against previously published data, and to characterize layers grown in this laboratory.

  13. Characterization of InSb layers on GaAs substrates using infrared reflectance and a modified oscillator formula

    International Nuclear Information System (INIS)

    Engelbrecht, J.A.A.; Wagener, M.C.

    2009-01-01

    InSb epilayers on GaAs substrates are analyzed using infrared reflectance spectroscopy, but employing a modified Drude oscillator formula. The modified formula enables the determination of 13 parameters: six dielectric parameters for both layer and substrate separately, as well as the thickness of the layer. The formula is tested against previously published data, and to characterize layers grown in this laboratory.

  14. Direct and simultaneous quantification of tannin mean degree of polymerization and percentage of galloylation in grape seeds using diffuse reflectance fourier transform-infrared spectroscopy.

    Science.gov (United States)

    Pappas, Christos; Kyraleou, Maria; Voskidi, Eleni; Kotseridis, Yorgos; Taranilis, Petros A; Kallithraka, Stamatina

    2015-02-01

    The direct and simultaneous quantitative determination of the mean degree of polymerization (mDP) and the degree of galloylation (%G) in grape seeds were quantified using diffuse reflectance infrared Fourier transform spectroscopy and partial least squares (PLS). The results were compared with those obtained using the conventional analysis employing phloroglucinolysis as pretreatment followed by high performance liquid chromatography-UV and mass spectrometry detection. Infrared spectra were recorded in solid state samples after freeze drying. The 2nd derivative of the 1832 to 1416 and 918 to 739 cm(-1) spectral regions for the quantification of mDP, the 2nd derivative of the 1813 to 607 cm(-1) spectral region for the degree of %G determination and PLS regression were used. The determination coefficients (R(2) ) of mDP and %G were 0.99 and 0.98, respectively. The corresponding values of the root-mean-square error of calibration were found 0.506 and 0.692, the root-mean-square error of cross validation 0.811 and 0.921, and the root-mean-square error of prediction 0.612 and 0.801. The proposed method in comparison with the conventional method is simpler, less time consuming, more economical, and requires reduced quantities of chemical reagents and fewer sample pretreatment steps. It could be a starting point for the design of more specific models according to the requirements of the wineries. © 2015 Institute of Food Technologists®

  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. Visible Wavelength Reflectance Spectra and Taxonomies of Near-Earth Objects from Apache Point Observatory

    Science.gov (United States)

    Hammergren, Mark; Brucker, Melissa J.; Nault, Kristie A.; Gyuk, Geza; Solontoi, Michael R.

    2015-11-01

    Near-Earth Objects (NEOs) are interesting to scientists and the general public for diverse reasons: their impacts pose a threat to life and property; they present important albeit biased records of the formation and evolution of the Solar System; and their materials may provide in situ resources for future space exploration and habitation.In January 2015 we began a program of NEO astrometric follow-up and physical characterization using a 17% share of time on the Astrophysical Research Consortium (ARC) 3.5-meter telescope at Apache Point Observatory (APO). Our 500 hours of annual observing time are split into frequent, short astrometric runs (see poster by K. A. Nault et. al), and half-night runs devoted to physical characterization (see poster by M. J. Brucker et. al for preliminary rotational lightcurve results). NEO surface compositions are investigated with 0.36-1.0 μm reflectance spectroscopy using the Dual Imaging Spectrograph (DIS) instrument. As of August 25, 2015, including testing runs during fourth quarter 2014, we have obtained reflectance spectra of 68 unique NEOs, ranging in diameter from approximately 5m to 8km.In addition to investigating the compositions of individual NEOs to inform impact hazard and space resource evaluations, we may examine the distribution of taxonomic types and potential trends with other physical and orbital properties. For example, the Yarkovsky effect, which is dependent on asteroid shape, mass, rotation, and thermal characteristics, is believed to dominate other dynamical effects in driving the delivery of small NEOs from the main asteroid belt. Studies of the taxonomic distribution of a large sample of NEOs of a wide range of sizes will test this hypothesis.We present a preliminary analysis of the reflectance spectra obtained in our survey to date, including taxonomic classifications and potential trends with size.Acknowledgements: Based on observations obtained with the Apache Point Observatory 3.5-meter telescope, which

  17. Infrared analysis of thin films amorphous, hydrogenated carbon on silicon

    CERN Document Server

    Jacob, W; Schwarz-Selinger, T

    2000-01-01

    The infrared analysis of thin films on a thick substrate is discussed using the example of plasma-deposited, amorphous, hydrogenated carbon layers (a-C:H) on silicon substrates. The framework for the optical analysis of thin films is presented. The main characteristic of thin film optics is the occurrence of interference effects due to the coherent superposition of light multiply reflected at the various internal and external interfaces of the optical system. These interference effects lead to a sinusoidal variation of the transmitted and reflected intensity. As a consequence, the Lambert-Beer law is not applicable for the determination of the absorption coefficient of thin films. Furthermore, observable changes of the transmission and reflection spectra occur in the vicinity of strong absorption bands due to the Kramers-Kronig relation. For a sound data evaluation these effects have to be included in the analysis. To be able to extract the full information contained in a measured optical thin film spectrum, ...

  18. 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

  19. The problem of 2,4,6-trichloroanisole in cork planks studied by attenuated total reflection infrared spectroscopy: proof of concept.

    Science.gov (United States)

    Garcia, Ana R; Lopes, Luís F; Brito de Barros, Ricardo; Ilharco, Laura M

    2015-01-14

    Attenuated total reflection infrared spectroscopy (ATR-IR) proved to be a promising detection technique for 2,4,6-trichloroanisole (TCA), which confers organoleptic defects to bottled alcoholic beverages, allowing the proposal of a criterion for cork plank acceptance when meant for stopper production. By analysis of a significant number of samples, it was proved that the presence of TCA, even in very low concentrations, imparts subtle changes to the cork spectra, namely, the growth of two new bands at ∼1417 (νC═C of TCA ring) and 1314 cm–1 (a shifted νCC of TCA) and an increase in the relative intensities of the bands at ∼1039 cm–1 (δCO of polysaccharides) and ∼813 cm–1 (τCH of suberin), the latter by overlapping with intense bands of TCA. These relative intensities were evaluated in comparison to a fingerprint of suberin (νasC–O–C), at 1161 cm–1. On the basis of those spectral variables, a multivariate statistics linear analysis (LDA) was performed to obtain a discriminant function that allows classifying the samples according to whether they contain or not TCA. The methodology proposed consists of a demanding acceptance criterion for cork planks destined for stopper production (with the guarantee of nonexistence of TCA) that results from combining the quantitative results with the absence of the two TCA correlated bands. ATR infrared spectroscopy is a nondestructive and easy to apply technique, both on cork planks and on stoppers, and has proven more restrictive than other techniques used in the cork industry that analyze the cleaning solutions. At the level of proof of concept, the method here proposed is appealing for high-value stopper applications.

  20. Near infrared spectroscopy for qualitative comparison of pharmaceutical batches.

    Science.gov (United States)

    Roggo, Y; Roeseler, C; Ulmschneider, M

    2004-11-19

    Pharmaceuticals are produced according to current pharmacopoeias, which require quality parameters. Tablets of identical formulation, produced by different factories should have the same properties before and after storage. In this article, we analyzed samples having two different origins before and after storage (30 degrees C, 75% relative moisture). The aim of the study is to propose two approaches to understand the differences between origins and the storage effect by near infrared spectroscopy. In the first part, the main wavelengths are identified in transmittance and reflectance near infrared spectra in order to identify the major differences between the samples. In this paper, this approach is called fingerprinting. In the second part, principal component analysis (PCA) is computed to confirm the fingerprinting interpretation. The two interpretations show the differences between batches: physical aspect and moisture content. The manufacturing process is responsible for the physical differences between batches. During the storage, changes are due to the increase of moisture content and the decrease of the active content.

  1. Impact of dielectric parameters on the reflectivity of 3C–SiC wafers with a rough surface morphology in the reststrahlen region

    International Nuclear Information System (INIS)

    Engelbrecht, J.A.A.; Janzén, E.; Henry, A.; Rooyen, I.J. van

    2014-01-01

    A layer-on-substrate model is used to obtain the infrared reflectance for 3C–SiC with a rough surface morphology. The effect of varying dielectric parameters of the “damaged layer” on the observed reflectivity of the 3C–SiC in the reststrahlen region is assessed. Different simulated reflectance spectra are obtained to those if the dielectric parameters of the “substrate” were varied. Most notable changes in the shape of the simulated reststrahlen peak are observed for changes in the high frequency dielectric constant, the phonon damping constant, the phonon frequencies and “thickness” of damaged surface layer.

  2. Impact of dielectric parameters on the reflectivity of 3C–SiC wafers with a rough surface morphology in the reststrahlen region

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, J.A.A., E-mail: Japie.Engelbrecht@nmmu.ac.za [Physics Department, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); Janzén, E.; Henry, A. [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden); Rooyen, I.J. van [Fuel Performance and Design Department, Idaho National Laboratory, PO Box 1625, Idaho Falls, ID 83415-6188 (United States)

    2014-04-15

    A layer-on-substrate model is used to obtain the infrared reflectance for 3C–SiC with a rough surface morphology. The effect of varying dielectric parameters of the “damaged layer” on the observed reflectivity of the 3C–SiC in the reststrahlen region is assessed. Different simulated reflectance spectra are obtained to those if the dielectric parameters of the “substrate” were varied. Most notable changes in the shape of the simulated reststrahlen peak are observed for changes in the high frequency dielectric constant, the phonon damping constant, the phonon frequencies and “thickness” of damaged surface layer.

  3. 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

  4. Comparison of Attenuated Total Reflectance Mid-Infrared, Near Infrared, and 1H-Nuclear Magnetic Resonance Spectroscopies for the Determination of Coffee’s Geographical Origin

    Directory of Open Access Journals (Sweden)

    Jessica Medina

    2017-01-01

    Full Text Available The sensorial properties of Colombian coffee are renowned worldwide, which is reflected in its market value. This raises the threat of fraud by adulteration using coffee grains from other countries, thus creating a demand for robust and cost-effective methods for the determination of geographical origin of coffee samples. Spectroscopic techniques such as Nuclear Magnetic Resonance (NMR, near infrared (NIR, and mid-infrared (mIR have arisen as strong candidates for the task. Although a body of work exists that reports on their individual performances, a faithful comparison has not been established yet. We evaluated the performance of 1H-NMR, Attenuated Total Reflectance mIR (ATR-mIR, and NIR applied to fraud detection in Colombian coffee. For each technique, we built classification models for discrimination by species (C. arabica versus C. canephora (or robusta and by origin (Colombia versus other C. arabica using a common set of coffee samples. All techniques successfully discriminated samples by species, as expected. Regarding origin determination, ATR-mIR and 1H-NMR showed comparable capacity to discriminate Colombian coffee samples, while NIR fell short by comparison. In conclusion, ATR-mIR, a less common technique in the field of coffee adulteration and fraud detection, emerges as a strong candidate, faster and with lower cost compared to 1H-NMR and more discriminating compared to NIR.

  5. Design and fabrication of anti-reflection coating on Gallium Phosphide, Zinc Selenide and Zinc Sulfide substrates for visible and infrared application

    Directory of Open Access Journals (Sweden)

    Mokrý P.

    2013-05-01

    Full Text Available Results of design and fabrication of a dual-band anti-reflection coating on a gallium phosphide (GaP, zinc selenide (ZnSe and zinc sulfide (ZnS substrates are presented. A multilayer stack structure of antireflection coatings made of zinc sulfide and yttrium fluoride (YF3 was theoretically designed for optical bands between 0.8 and 0.9 μm and between 9.5 and 10.5 μm. This stack was designed as efficient for these materials (GaP, ZnS, ZnSe together. Multilayer stack structure was deposited using thermal evaporation method. Theoretically predicted transmittance spectra were compared with transmitted spectra measured on coated substrates. Efficiency of anti-reflection coating is estimated and discrepancies are analyzed and discussed.

  6. [Infrared spectroscopic analysis of Guilin watermelon frost products].

    Science.gov (United States)

    Huang, Dong-lan; Chen, Xiao-kang; Xu, Yong-qun; Sun, Su-qin; Zhou, Qun; Lu, Wen-guan

    2012-08-01

    The objective of the present study is to analyze different products of Guilin watermelon frost by Fourier transform infrared spectroscopy (FTIR), second derivative infrared spectroscopy and two-dimensional correlation spectroscopy (2D-IR) under thermal perturbation. The structural information of the samples indicates that samples from the same factory but of different brands had some dissimilarities in the IR spectra, and the type and content of accessories of them were different compared with conventional IR spectra of samples, peaks at 638 and 616 cm(-1) all arise from anhydrous sodium sulfate in watermelon frost spray and watermelon frost capsule; the characteristic absorption peaks of the sucrose, dextrin or other accessories can be seen clearly in the spectra of watermelon frost throat-clearing buccal tablets, watermelon frost throat tablets and watermelon frost lozenge. And the IR spectra of watermelon frost lozenge is very similar to the IR spectra of sucrose, so it can be easily proved that the content of sucrose in watermelon frost lozenge is high. In the 2D-IR correlation spectra, the samples presented the differences in the position, number and relative intensity of autopeaks and correlation peak clusters. Consequently, the macroscopical fingerprint characters of FTIR, second derivative infrared spectra and 2D-IR spectra can not only provide the information about main chemical constituents in medical materials, but also analyze and identify the type and content of accessories in Guilin watermelon frost. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research.

  7. Discriminating trpzip2 and trpzip4 peptides’ folding landscape using the two-dimensional infrared spectroscopy: A simulation study

    International Nuclear Information System (INIS)

    Wu, Tianmin; Zhang, Ruiting; Li, Huanhuan; Zhuang, Wei; Yang, Lijiang

    2014-01-01

    We analyzed, based on the theoretical spectroscopic modeling, how the differences in the folding landscapes of two β-hairpin peptides trpzip2 and trpzip4 are reflected in their thermal unfolding infrared measurements. The isotope-edited equilibrium FTIR and two dimensional infrared spectra of the two peptides were calculated, using the nonlinear exciton propagation method, at a series of temperatures. The spectra calculations were based on the configuration distributions generated using the GB OBC implicit solvent MD simulation and the integrated tempering sampling technique. Conformational analysis revealed the different local thermal stabilities for these two peptides, which suggested the different folding landscapes. Our study further suggested that the ellipticities of the isotope peaks in the coherent IR signals are more sensitive to these local stability differences compared with other spectral features such as the peak intensities. Our technique can thus be combined with the relevant experimental measurements to achieve a better understanding of the peptide folding behaviors

  8. Mineralogy and chemistry of Ti-bearing lunar soils: Effects on reflectance spectra and remote sensing observations

    Science.gov (United States)

    Coman, Ecaterina O.; Jolliff, Bradley L.; Carpenter, Paul

    2018-05-01

    This paper presents results of coordinated ultraviolet and visible wavelength reflectance measurements, X-ray diffraction analyses of mineral components, and micro X-ray fluorescence analyses of Ti concentrations of 13 lunar soil samples (Lunar Reconnaissance Orbiter (LRO) Wide Angle Camera (WAC) spectral data for the 321/415 ratio of Apollo ground-truth sites. The correlation between lab-derived 321/415 ratios and TiO2 content for measured samples improves when low-maturity samples are excluded from the dataset, implying that the LROC WAC spectra at 400 m/pix spatial resolution senses mostly mature soil.

  9. 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.

  10. Diffuse Reflectance Infrared Fourier Transform Study of NOx Adsorption on CGO10 Impregnated with K2O or BaO

    DEFF Research Database (Denmark)

    Traulsen, Marie Lund; Härelind Ingelsten, H.; Kammer Hansen, Kent

    2012-01-01

    In the present work Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy is applied to study the adsorption of NOx at 300-500 °C in different atmospheres on gadolinium doped ceria (CGO), an important material in electrodes investigated for electrochemical NOx removal. Furthermore...

  11. Indirect absorption spectroscopy using quantum cascade lasers: mid-infrared refractometry and photothermal spectroscopy.

    Science.gov (United States)

    Pfeifer, Marcel; Ruf, Alexander; Fischer, Peer

    2013-11-04

    We record vibrational spectra with two indirect schemes that depend on the real part of the index of refraction: mid-infrared refractometry and photothermal spectroscopy. In the former, a quantum cascade laser (QCL) spot is imaged to determine the angles of total internal reflection, which yields the absorption line via a beam profile analysis. In the photothermal measurements, a tunable QCL excites vibrational resonances of a molecular monolayer, which heats the surrounding medium and changes its refractive index. This is observed with a probe laser in the visible. Sub-monolayer sensitivities are demonstrated.

  12. Magnetorefractive effect in La0.7Ca0.3MnO3 in the infrared spectral range

    International Nuclear Information System (INIS)

    Sukhorukov, Yu. P.; Telegin, A. V.; Granovskii, A. B.; Gan'shina, E. A.; Naumov, S. V.; Kostromitina, N. V.; Elokhina, L. V.; Gonzalez, J.

    2010-01-01

    The reflection and magnetic reflection spectra, magnetic resistance, electrical properties, and equatorial Kerr effect in La 0.7 Ca 0.3 MnO 3 crystals have been complexly investigated. The measurements have been performed in wide temperature and spectral ranges in magnetic fields up to 3.5 kOe. It has been found that magnetic reflection is a high-frequency response in the infrared spectral range to the colossal magnetore-sistance near the Curie temperature. Correlation between the field and temperature dependences of the magnetic reflection and colossal magnetoresistance has been revealed. The previously developed theory of the magnetorefractive effect for metallic systems makes it possible to explain the experimental data at the qualitative level. Both demerits of the theory of the magnetorefractive effect in application to the magnets and possible additional mechanisms responsible for the magnetic reflection are discussed.

  13. 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.

  14. Tips for deciphering and quick calculation of radiation spectra

    Science.gov (United States)

    Bondarenco, M. V.

    2018-04-01

    Radiation spectra from ultra-relativistic electrons in thin [Tll lf(ω)] and thick [Tgg lf(ω)] targets are discussed. The method of simplified averaging is described by examples of Landau-Pomeranchuk-Migdal effect and radiation at doughnut scattering. General infrared and ultraviolet asymptotic properties of radiation spectra are discussed.

  15. Attenuated total internal reflection Fourier transform infrared spectroscopy: a quantitative approach for kidney stone analysis.

    Science.gov (United States)

    Gulley-Stahl, Heather J; Haas, Jennifer A; Schmidt, Katherine A; Evan, Andrew P; Sommer, André J

    2009-07-01

    The impact of kidney stone disease is significant worldwide, yet methods for quantifying stone components remain limited. A new approach requiring minimal sample preparation for the quantitative analysis of kidney stone components has been investigated utilizing attenuated total internal reflection Fourier transform infrared spectroscopy (ATR-FT-IR). Calcium oxalate monohydrate (COM) and hydroxylapatite (HAP), two of the most common constituents of urinary stones, were used for quantitative analysis. Calibration curves were constructed using integrated band intensities of four infrared absorptions versus concentration (weight %). The correlation coefficients of the calibration curves range from 0.997 to 0.93. The limits of detection range from 0.07 +/- 0.02% COM/HAP where COM is the analyte and HAP is the matrix, to 0.26 +/- 0.07% HAP/COM where HAP is the analyte and COM is the matrix. This study shows that linear calibration curves can be generated for the quantitative analysis of stone mixtures provided the system is well understood especially with respect to particle size.

  16. Characterization of southern yellow pine bark layers by Attenuated Total Reflectance (ATR) and Fourier Transform Infrared (FT-IR) Spectroscopy

    Science.gov (United States)

    Thomas L. Eberhardt

    2009-01-01

    The outer bark (rhytidome) of the southern yellow pines is a complex structure comprised of alternating layers of obliterated phloem and periderm tissues, with the latter comprised of three layers, those being phellem, phellogen, and phelloderm. An attenuated total reflectance (ATR) sampling accessory, coupled with a Fourier transform infrared (FTIR) spectrometer,...

  17. Exploring Planetary Analogs With an Ultracompact Near-Infrared Reflectance Instrument

    Science.gov (United States)

    Sobron, P.; Wang, A.

    2017-12-01

    Orbital reflectance spectrometers provide unique measurements of mineralogical features globally and repeatedly on planets and moons of our solar system. Mounted on landed spacecraft, reflectance sensors enable fine-scale investigations and can provide ground truth analyses to assess the validity of spectral remote sensing. We have developed a miniaturized, field-ready, active source NIR (1.14-4.76 μm) reflectance spectrometer (WIR) WIR enables in-situ, near real-time identification of water (structural or adsorbed), carbonates, sulfates, hydrated silicates, as well as C-H & N-H bonds in organic species. WIR is suited for lander/rover deployment in two modes: 1) In Traverse Survey Mode WIR is integrated into a rover wheel and performs nonstop synchronized data collection with every revolution of the wheel; large amounts of data points can be collected during a rover traverse that inform the spatial distribution of mineral phases; 2) In Point-Check Mode WIR is mounted on a robotic arm of a rover/lander and deployed on selected targets at planetary surfaces, or installed inside an analytical lab where samples from a drill/scoop are delivered for detailed analysis. Over the past 10 years we have deployed WIR in planetary analog settings, including hydrothermal springs in Svalbard (Norway) and High Andes (Chile); Arctic volcanoes in Svalbard; Arctic springs and permafrost in Axel Heiberg (Canada); Antarctic ice-covered lakes; saline playas in hyperarid deserts in the Tibetan Plateau (China) and the Atacama; high elevation ore deposits in the Andes and the Abitibi gold belt region (Canada); lava tubes in California; and acidic waters in Rio Tinto (Spain). We have recorded in-situ NIR reflectance spectra from these analogues and used improved spectral unmixing algorithms to determine the mineralogical composition at these sites. We have observed minerals consistent with sedimentary, mineralogical, morphological, and geochemical processes, some of which have been

  18. Analysis of Chuanxiong Rhizoma and its active components by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy.

    Science.gov (United States)

    Guo, Yizhen; Lv, Beiran; Wang, Jingjuan; Liu, Yang; Sun, Suqin; Xiao, Yao; Lu, Lina; Xiang, Li; Yang, Yanfang; Qu, Lei; Meng, Qinghong

    2016-01-15

    As complicated mixture systems, active components of Chuanxiong Rhizoma are very difficult to identify and discriminate. In this paper, the macroscopic IR fingerprint method including Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was applied to study and identify Chuanxiong raw materials and its different segmented production of HPD-100 macroporous resin. Chuanxiong Rhizoma is rich in sucrose. In the FT-IR spectra, water eluate is more similar to sucrose than the powder and the decoction. Their second derivative spectra amplified the differences and revealed the potentially characteristic IR absorption bands and combined with the correlation coefficient, concluding that 50% ethanol eluate had more ligustilide than other eluates. Finally, it can be found from 2DCOS-IR spectra that proteins were extracted by ethanol from Chuanxiong decoction by HPD-100 macroporous resin. It was demonstrated that the above three-step infrared spectroscopy could be applicable for quick, non-destructive and effective analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Plasmonic properties of gold nanoparticles on silicon substrates: Understanding Fano-like spectra observed in reflection

    Science.gov (United States)

    Bossard-Giannesini, Léo; Cruguel, Hervé; Lacaze, Emmanuelle; Pluchery, Olivier

    2016-09-01

    Gold nanoparticles (AuNPs) are known for their localized surface plasmon resonance (LSPR) that can be measured with UV-visible spectroscopy. AuNPs are often deposited on silicon substrates for various applications, and the LSPR is measured in reflection. In this case, optical spectra are measured by surface differential reflectance spectroscopy (SDRS) and the absorbance exhibits a negative peak. This article studies both experimentally and theoretically on the single layers of 16 nm diameter spherical gold nanoparticles (AuNPs) grafted on silicon. The morphology and surface density of AuNPs were investigated by atomic force microscopy (AFM). The plasmon response in transmission on the glass substrate and in reflection on the silicon substrate is described by an analytical model based on the Fresnel equations and the Maxwell-Garnett effective medium theory (FMG). The FMG model shows a strong dependence to the incidence angle of the light. At low incident angles, the peak appears negatively with a shallow intensity, and at angles above 30°, the usual positive shape of the plasmon is retrieved. The relevance of the FMG model is compared to the Mie theory within the dipolar approximation. We conclude that no Fano effect is responsible for this derivative shape. An easy-to-use formula is derived that agrees with our experimental data.

  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. AKARI INFRARED CAMERA SURVEY OF THE LARGE MAGELLANIC CLOUD. II. THE NEAR-INFRARED SPECTROSCOPIC CATALOG

    International Nuclear Information System (INIS)

    Shimonishi, Takashi; Onaka, Takashi; Kato, Daisuke; Sakon, Itsuki; Ita, Yoshifusa; Kawamura, Akiko; Kaneda, Hidehiro

    2013-01-01

    We performed a near-infrared spectroscopic survey toward an area of ∼10 deg 2 of the Large Magellanic Cloud (LMC) with the infrared satellite AKARI. Observations were carried out as part of the AKARI Large-area Survey of the Large Magellanic Cloud (LSLMC). The slitless multi-object spectroscopic capability of the AKARI/IRC enabled us to obtain low-resolution (R ∼ 20) spectra in 2-5 μm for a large number of point sources in the LMC. As a result of the survey, we extracted about 2000 infrared spectra of point sources. The data are organized as a near-infrared spectroscopic catalog. The catalog includes various infrared objects such as young stellar objects (YSOs), asymptotic giant branch (AGB) stars, supergiants, and so on. It is shown that 97% of the catalog sources have corresponding photometric data in the wavelength range from 1.2 to 11 μm, and 67% of the sources also have photometric data up to 24 μm. The catalog allows us to investigate near-infrared spectral features of sources by comparison with their infrared spectral energy distributions. In addition, it is estimated that about 10% of the catalog sources are observed at more than two different epochs. This enables us to study a spectroscopic variability of sources by using the present catalog. Initial results of source classifications for the LSLMC samples are presented. We classified 659 LSLMC spectra based on their near-infrared spectral features by visual inspection. As a result, it is shown that the present catalog includes 7 YSOs, 160 C-rich AGBs, 8 C-rich AGB candidates, 85 O-rich AGBs, 122 blue and yellow supergiants, 150 red super giants, and 128 unclassified sources. Distributions of the classified sources on the color-color and color-magnitude diagrams are discussed in the text. Continuous wavelength coverage and high spectroscopic sensitivity in 2-5 μm can only be achieved by space observations. This is an unprecedented large-scale spectroscopic survey toward the LMC in the near-infrared

  2. Polarized near-infrared autofluorescence imaging combined with near-infrared diffuse reflectance imaging for improving colonic cancer detection.

    Science.gov (United States)

    Shao, Xiaozhuo; Zheng, Wei; Huang, Zhiwei

    2010-11-08

    We evaluate the diagnostic feasibility of the integrated polarized near-infrared (NIR) autofluorescence (AF) and NIR diffuse reflectance (DR) imaging technique developed for colonic cancer detection. A total of 48 paired colonic tissue specimens (normal vs. cancer) were measured using the integrated NIR DR (850-1100 nm) and NIR AF imaging at the 785 nm laser excitation. The results showed that NIR AF intensities of cancer tissues are significantly lower than those of normal tissues (ppolarization conditions gives a higher diagnostic accuracy (of ~92-94%) compared to non-polarized NIR AF imaging or NIR DR imaging. Further, the ratio imaging of NIR DR to NIR AF with polarization provides the best diagnostic accuracy (of ~96%) among the NIR AF and NIR DR imaging techniques. This work suggests that the integrated NIR AF/DR imaging under polarization condition has the potential to improve the early diagnosis and detection of malignant lesions in the colon.

  3. THE 3–4  μ m SPECTRA OF JUPITER TROJAN ASTEROIDS

    Energy Technology Data Exchange (ETDEWEB)

    Brown, M. E., E-mail: mbrown@caltech.edu [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States)

    2016-12-01

    To date, reflectance spectra of Jupiter Trojan asteroids have revealed no distinctive absorption features. For this reason, the surface composition of these objects remains a subject of speculation. Spectra have revealed, however, that the Jupiter Trojan asteroids consist of two distinct sub-populations that differ in the optical to near-infrared colors. The origins and compositional differences between the two sub-populations remain unclear. Here, we report the results from a 2.2–3.8 μ m spectral survey of a collection of 16 Jupiter Trojan asteroids, divided equally between the two sub-populations. We find clear spectral absorption features centered around 3.1 μ m in the less-red population. Additional absorption consistent with that expected from organic materials might also be present. No such features are see in the red population. A strong correlation exists between the strength of the 3.1 μ m absorption feature and the optical to near-infrared color of the objects. While, traditionally, absorptions such as these in dark asteroids are modeled as being due to fine-grain water frost, we find it physically implausible that the special circumstances required to create such fine-grained frost would exist on a substantial fraction of the Jupiter Trojan asteroids. We suggest, instead, that the 3.1 μ m absorption on Trojans and other dark asteroids could be due to N–H stretch features. Additionally, we point out that reflectivities derived from WISE observations show a strong absorption beyond 4 μ m for both populations. The continuum of 3.1 μ m features and the common absorption beyond 4 μ m might suggest that both sub-populations of Jupiter Trojan asteroids formed in the same general region of the early solar system.

  4. THE 3–4  μ m SPECTRA OF JUPITER TROJAN ASTEROIDS

    International Nuclear Information System (INIS)

    Brown, M. E.

    2016-01-01

    To date, reflectance spectra of Jupiter Trojan asteroids have revealed no distinctive absorption features. For this reason, the surface composition of these objects remains a subject of speculation. Spectra have revealed, however, that the Jupiter Trojan asteroids consist of two distinct sub-populations that differ in the optical to near-infrared colors. The origins and compositional differences between the two sub-populations remain unclear. Here, we report the results from a 2.2–3.8 μ m spectral survey of a collection of 16 Jupiter Trojan asteroids, divided equally between the two sub-populations. We find clear spectral absorption features centered around 3.1 μ m in the less-red population. Additional absorption consistent with that expected from organic materials might also be present. No such features are see in the red population. A strong correlation exists between the strength of the 3.1 μ m absorption feature and the optical to near-infrared color of the objects. While, traditionally, absorptions such as these in dark asteroids are modeled as being due to fine-grain water frost, we find it physically implausible that the special circumstances required to create such fine-grained frost would exist on a substantial fraction of the Jupiter Trojan asteroids. We suggest, instead, that the 3.1 μ m absorption on Trojans and other dark asteroids could be due to N–H stretch features. Additionally, we point out that reflectivities derived from WISE observations show a strong absorption beyond 4 μ m for both populations. The continuum of 3.1 μ m features and the common absorption beyond 4 μ m might suggest that both sub-populations of Jupiter Trojan asteroids formed in the same general region of the early solar system.

  5. Properties of spectra of the reflected and transmitted radiation during propagation of relativistically strong laser pulses in underdense plasmas

    International Nuclear Information System (INIS)

    Bulanov, S.V.; Esirkepov, T.Z.; Naumova, N.M.

    1996-01-01

    Particle-in-cell simulation has been performed to study the spatial-temporal evolution of the pulse propagating in an underdense plasma. The spectra both of the reflected and transmitted radiation are investigated. The spectrum structure of the reflected radiation is due to the backward stimulated Raman scattering meanwhile the transmitted radiation structure is mainly due to the nonlinear self-phase-modulation. The influence of the pulse shape on the transmitted radiation spectrum is revealed. The dependence of the main features of the spectrum and the self-consistent pulse distortion is found. The pulse distortion is accompanied by the relativistic electrons generation. copyright 1996 American Institute of Physics

  6. Near-infrared spectroscopy and microstructure of the scales of Sabethes ( Sabethes albiprivus (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Betina Westphal-Ferreira

    Full Text Available ABSTRACT Near-infrared spectroscopy and microstructure of the scales of Sabethes (Sabethes albiprivus (Diptera: Culicidae. Sabethes (Sabethes albiprivus Theobald individuals vary considerably in size and color of the reflections of the scales on their thorax, abdomen, antepronotal lobes and occiput. The goal of this study was to investigate and to characterize the differences in the color of the scales among preserved specimens and to analyze the differences in the microstructures of the scales that cover their bodies using near-infrared spectroscopy, and to evaluate whether the latter is efficient in distinguishing the populations. A total of 201 adult females were analyzed for the characterization of color patterns. In addition, absorbance spectra and scanning electron microscope images were obtained from them. As a result of color analysis, two variations were identified, one represented by specimens with yellow or green scales and the other with blue or purple scales. The same two variations were corroborated using NIRS. Analysis of the microstructure of the scales lining the mesonotum, occiput and antepronotal lobes resulted in the same variations. The three methodologies, near-infrared spectroscopy, scanning electron microscopy and coloration of the reflections of the scales revealed two variations within Sa. albiprivus.

  7. Quantitative Determination of Germinability of Puccinia striiformis f. sp. tritici Urediospores Using Near Infrared Spectroscopy Technology

    Directory of Open Access Journals (Sweden)

    Yaqiong Zhao

    2015-01-01

    Full Text Available Stripe rust caused by Puccinia striiformis f. sp. tritici (Pst is an important disease on wheat. In this study, quantitative determination of germinability of Pst urediospores was investigated by using near infrared reflectance spectroscopy (NIRS combined with quantitative partial least squares (QPLS and support vector regression (SVR. The near infrared spectra of the urediospore samples were acquired using FT-NIR MPA spectrometer and the germination rate of each sample was measured using traditional spore germination method. The best QPLS model was obtained with vector correction as the preprocessing method of the original spectra and 4000–12000 cm−1 as the modeling spectral region while the modeling ratio of the training set to the testing set was 4 : 1. The best SVR model was built when vector normalization was used as the preprocessing method, the modeling ratio was 5 : 1 and the modeling spectral region was 8000–11000 cm−1. The results showed that the effect of the best model built using QPLS or SVR was satisfactory. This indicated that quantitative determination of germinability of Pst urediospores using near infrared spectroscopy technology is feasible. A new method based on NIRS was provided for rapid, automatic, and nondestructive determination of germinability of Pst urediospores.

  8. Forging Asteroid-Meteorite Relationships Through Reflectance Spectroscopy

    Science.gov (United States)

    Burbine, T. H.; Binzel, R. P.; Bus, S. J.; Buchanan, P. C.; Hinrichs, J. L.; Meibom, A.; Hiroi, T.; Sunshine, J. M.

    2000-01-01

    Near-infrared spectra were obtained for 196 asteroids as part of SMASSIR. SMASSIR focused on observing asteroids assumed to be one of the following: (1) olivine-rich, (2) objects with "Vesta-like spectra" (the "Vestoids"), and (3) postulated meteorite parent bodies.

  9. Infrared spectroscopy of molecular submonolayers on surfaces by infrared scanning tunneling microscopy: tetramantane on Au111.

    Science.gov (United States)

    Pechenezhskiy, Ivan V; Hong, Xiaoping; Nguyen, Giang D; Dahl, Jeremy E P; Carlson, Robert M K; Wang, Feng; Crommie, Michael F

    2013-09-20

    We have developed a new scanning-tunneling-microscopy-based spectroscopy technique to characterize infrared (IR) absorption of submonolayers of molecules on conducting crystals. The technique employs a scanning tunneling microscope as a precise detector to measure the expansion of a molecule-decorated crystal that is irradiated by IR light from a tunable laser source. Using this technique, we obtain the IR absorption spectra of [121]tetramantane and [123]tetramantane on Au(111). Significant differences between the IR spectra for these two isomers show the power of this new technique to differentiate chemical structures even when single-molecule-resolved scanning tunneling microscopy (STM) images look quite similar. Furthermore, the new technique was found to yield significantly better spectral resolution than STM-based inelastic electron tunneling spectroscopy, and to allow determination of optical absorption cross sections. Compared to IR spectroscopy of bulk tetramantane powders, infrared scanning tunneling microscopy (IRSTM) spectra reveal narrower and blueshifted vibrational peaks for an ordered tetramantane adlayer. Differences between bulk and surface tetramantane vibrational spectra are explained via molecule-molecule interactions.

  10. Infrared absorption and Raman scattering spectroscopic studies of condensed ions

    International Nuclear Information System (INIS)

    Dao, N.Q.; Knidiri, M.

    1975-01-01

    Infrared and Raman spectra of the complex K 5 (UO 2 ) 2 F 9 were recorded in the region 4000 to 80 cm -1 . Factor group analysis was used to classify the internal vibrations of the binuclear ion (UO 2 ) 2 F 9 5- . Infrared and Raman spectra were assigned and splitting of the internal modes of the (UO 2 ) 2 F 9 5- anion interpreted. (author)

  11. Fundamental quantification procedure for total reflection X-ray fluorescence spectra analysis and elements determination

    International Nuclear Information System (INIS)

    Wegrzynek, D.; Holynska, B.

    1997-01-01

    A method for the determination of the concentrations of elements in particulate-like samples measured in total reflection geometry is proposed. In the proposed method the fundamental parameters are utilized for calculating the sensitivities of elements and an internal standard is used to account for the unknown mass per unit area of a sample and geometrical constant of the spectrometer. The modification of the primary excitation spectrum on its way to a sample has been taken into consideration. The concentrations of the elements to be determined are calculated simultaneously with the spectra deconvolution procedure. In the process of quantitative analysis the intensities of all X-ray peaks corresponding to K and L-series lines present in the analyzed spectrum are taken into account. (Author)

  12. Laser Sensing of Vegetation Based on Dual Spectrum Measurements of Reflection Coefficients

    Directory of Open Access Journals (Sweden)

    M. L. Belov

    2017-01-01

    Full Text Available Currently, a promising trend in remote sensing of environment is to monitor the vegetative cover: evaluate the productivity of agricultural crops; evaluate the moisture content of soils and the state of ecosystems; provide mapping the sites of bogging, desertification, drought, etc.; control the phases of vegetation of crops, etc.Development of monitoring systems for remote detection of vegetation sites being under unfavorable conditions (low or high temperature, excess or lack of water, soil salinity, disease, etc. is of relevance. Optical methods are the most effective for this task. These methods are based on the physical features of reflection spectra in the visible and near infrared spectral range for vegetation under unfavorable conditions and vegetation under normal conditions.One of the options of optoelectronic equipment for monitoring vegetation condition is laser equipment that allows remote sensing of vegetation from the aircraft and mapping of vegetation sites with abnormal (inactive periods of vegetation reflection spectra with a high degree of spatial resolution.The paper deals with development of a promising dual-spectrum method for laser remote sensing of vegetation. Using the experimentally measured reflection spectra of different vegetation types, mathematical modeling of probability for appropriate detection and false alarms to solve a problem of detecting the vegetation under unfavorable conditions (with abnormal reflection spectra is performed based on the results of dual-spectrum measurements of the reflection coefficient.In mathematical modeling, the lidar system was supposed to provide sensing at wavelengths of 0.532 μm and 0.85 μm. The noise of the measurement was supposed to be normal with zero mean value and mean-square value of 1% -10%.It is shown that the method of laser sensing of vegetation condition based on the results of dual-spectrum measurement of the reflection coefficient at wavelengths of 0.532 μm and 0

  13. Diffuse Reflectance Spectroscopy for Total Carbon Analysis of Hawaiian Soils

    Science.gov (United States)

    McDowell, M. L.; Bruland, G. L.; Deenik, J. L.; Grunwald, S.; Uchida, R.

    2010-12-01

    Accurate assessment of total carbon (Ct) content is important for fertility and nutrient management of soils, as well as for carbon sequestration studies. The non-destructive analysis of soils by diffuse reflectance spectroscopy (DRS) is a potential supplement or alternative to the traditional time-consuming and costly combustion method of Ct analysis, especially in spatial or temporal studies where sample numbers are large. We investigate the use of the visible to near-infrared (VNIR) and mid-infrared (MIR) spectra of soils coupled with chemometric analysis to determine their Ct content. Our specific focus is on Hawaiian soils of agricultural importance. Though this technique has been introduced to the soil community, it has yet to be fully tested and used in practical applications for all soil types, and this is especially true for Hawaii. In short, DRS characterizes and differentiates materials based on the variation of the light reflected by a material at certain wavelengths. This spectrum is dependent on the material’s composition, structure, and physical state. Multivariate chemometric analysis unravels the information in a set of spectra that can help predict a property such as Ct. This study benefits from the remarkably diverse soils of Hawaii. Our sample set includes 216 soil samples from 145 pedons from the main Hawaiian Islands archived at the National Soil Survey Center in Lincoln, NE, along with more than 50 newly-collected samples from Kauai, Oahu, Molokai, and Maui. In total, over 90 series from 10 of the 12 soil orders are represented. The Ct values of these samples range from < 1% - 55%. We anticipate that the diverse nature of our sample set will ensure a model with applicability to a wide variety of soils, both in Hawaii and globally. We have measured the VNIR and MIR spectra of these samples and obtained their Ct values by dry combustion. Our initial analyses are conducted using only samples obtained from the Lincoln archive. In this

  14. Vibrational spectra of aminoacetonitrile

    International Nuclear Information System (INIS)

    Bak, B.; Hansen, E.L.; Nicolaisen, F.M.; Nielsen, O.F.

    1975-01-01

    The preparation of pure, stable aminoacetonitrile(1-amino, 1'-cyanomethane)CH 2 NH 2 CN (1) is described. The Raman spectrum, now complete, and a novel infrared spectrum extending over the 50-3600 cm -1 region are reported. A tentative normal vibration analysis is presented and supported by Raman and infrared data from the spectra of CH 2 NHDCN (2) and CH 2 ND 2 CN (3). The predominance of the trans rotamer may be attributed to intramolecular hydrogen bonding but this is too unimportant to influence the vibrational frequencies of gaseous 1, 2, and 3. However, large gas/liquid frequency shifts occur. (author)

  15. 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.

  16. Fourier Transform Infrared Spectroscopy Part III. Applications.

    Science.gov (United States)

    Perkins, W. D.

    1987-01-01

    Discusses the use of the FT-IR spectrometer in analyses that were previously avoided. Examines some of the applications of this spectroscopy with aqueous solutions, circular internal reflection, samples with low transmission, diffuse reflectance, infrared emission, and the infrared microscope. (TW)

  17. Infrared monitoring of combustion

    International Nuclear Information System (INIS)

    Bates, S.C.; Morrison, P.W. Jr.; Solomon, P.R.

    1991-01-01

    In this paper, the use of Fourier Transform Infrared (FT-IR) spectroscopy for combustion monitoring is described. A combination of emission, transmission, and reflection FT-IR spectroscopy yields data on the temperature and composition of the gases, surfaces and suspended particles in the combustion environment. Detection sensitivity of such trace exhaust gases as CO, CO 2 , SO 2 , NO x , and unburned hydrocarbons is at the ppm level. Tomographic reconstruction converts line-of-sight measurements into spatially resolved temperature and concentration data. Examples from various combustion processes are used to demonstrate the capabilities of the technique. Industrial measurements are described that have been performed directly in the combustion zone and in the exhaust duct of a large chemical recovery boiler. Other measurements of hot slag show how FT-IR spectroscopy can deter