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Sample records for 2d ir spectroscopy

  1. A salt-bridge structure in solution revealed by 2D-IR spectroscopy

    Huerta-Viga, Adriana; Domingos, Sérgio R.; Amirjalayer, Saeed; Woutersen, Sander

    2014-07-01

    Salt bridges are known to be important for the stability of protein conformation, but up to now it has been difficult to study their geometry in solution. Here we characterize the spatial structure of a model salt bridge between guanidinium (Gdm+) and acetate (Ac-) using two-dimensional vibrational (2D-IR) spectroscopy. We find that as a result of salt bridging the infrared response of Gdm+ and Ac- change significantly, and in the 2D-IR spectrum, salt bridging of the molecules appears as cross peaks. From the 2D-IR spectrum we determine the relative orientation of the transition-dipole moments of the vibrational modes involved in the salt bridge, as well as the coupling between them. In this manner we reconstruct the geometry of the solvated salt bridge.

  2. Structure of a model salt bridge in solution investigated with 2D-IR spectroscopy

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Woutersen, Sander

    2013-01-01

    Salt bridges are known to be important for the stability of protein conformation, but up to now it has been difficult to study their geometry in solution. Here we characterize the spatial structure of a model salt bridge between guanidinium (Gdm+) and acetate (Ac-) using two-dimensional vibrational (2D-IR) spectroscopy. We find that as a result of salt bridging the infrared response of Gdm+ and Ac- change significantly, and in the 2D-IR spectrum, salt bridging of the molecules appears as cross peaks. From the 2D-IR spectrum we determine the relative orientation of the transition-dipole moments of the vibrational modes involved in the salt bridge, as well as the coupling between them. In this manner we reconstruct the geometry of the solvated salt bridge.

  3. A salt-bridge structure in solution revealed by 2D-IR spectroscopy.

    Huerta-Viga, Adriana; Domingos, Sérgio R; Amirjalayer, Saeed; Woutersen, Sander

    2014-08-14

    Salt bridges are important interactions for the stability of protein conformations, but up to now it has been difficult to determine salt-bridge geometries in solution. Here we characterize the spatial structure of a salt bridge between guanidinium (Gdm(+)) and acetate (Ac(-)) using two-dimensional vibrational (2D-IR) spectroscopy. We find that as a result of salt bridge formation there is a significant change in the infrared response of Gdm(+) and Ac(-), and cross peaks between them appear in the 2D-IR spectrum. From the 2D-IR spectrum we determine the relative orientation of the transition-dipole moments of the vibrational modes of Gdm(+) and Ac(-), as well as the coupling between them. PMID:24676430

  4. Water of Hydration Dynamics in Minerals Gypsum and Bassanite: Ultrafast 2D IR Spectroscopy of Rocks.

    Yan, Chang; Nishida, Jun; Yuan, Rongfeng; Fayer, Michael D

    2016-08-01

    Water of hydration plays an important role in minerals, determining their crystal structures and physical properties. Here ultrafast nonlinear infrared (IR) techniques, two-dimensional infrared (2D IR) and polarization selective pump-probe (PSPP) spectroscopies, were used to measure the dynamics and disorder of water of hydration in two minerals, gypsum (CaSO4·2H2O) and bassanite (CaSO4·0.5H2O). 2D IR spectra revealed that water arrangement in freshly precipitated gypsum contained a small amount of inhomogeneity. Following annealing at 348 K, water molecules became highly ordered; the 2D IR spectrum became homogeneously broadened (motional narrowed). PSPP measurements observed only inertial orientational relaxation. In contrast, water in bassanite's tubular channels is dynamically disordered. 2D IR spectra showed a significant amount of inhomogeneous broadening caused by a range of water configurations. At 298 K, water dynamics cause spectral diffusion that sampled a portion of the inhomogeneous line width on the time scale of ∼30 ps, while the rest of inhomogeneity is static on the time scale of the measurements. At higher temperature, the dynamics become faster. Spectral diffusion accelerates, and a portion of the lower temperature spectral diffusion became motionally narrowed. At sufficiently high temperature, all of the dynamics that produced spectral diffusion at lower temperatures became motionally narrowed, and only homogeneous broadening and static inhomogeneity were observed. Water angular motions in bassanite exhibit temperature-dependent diffusive orientational relaxation in a restricted cone of angles. The experiments were made possible by eliminating the vast amount of scattered light produced by the granulated powder samples using phase cycling methods. PMID:27385320

  5. Rapid discrimination of extracts of Chinese propolis and poplar buds by FT-IR and 2D IR correlation spectroscopy

    Wu, Yan-Wen; Sun, Su-Qin; Zhao, Jing; Li, Yi; Zhou, Qun

    2008-07-01

    The extract of Chinese propolis (ECP) has recently been adulterated with that of poplar buds (EPB), because most of ECP is derived from the poplar plant, and ECP and EPB have almost identical chemical compositions. It is very difficult to differentiate them by using the chromatographic methods such as high performance liquid chromatography (HPLC) and gas chromatography (GC). Therefore, how to effectively discriminate these two mixtures is a problem to be solved urgently. In this paper, a rapid method for discriminating ECP and EPB was established by the Fourier transform infrared (FT-IR) spectra combined with the two-dimensional infrared correlation (2D IR) analysis. Forty-three ECP and five EPB samples collected from different areas of China were analyzed by the FT-IR spectroscopy. All the ECP and EPB samples tested show similar IR spectral profiles. The significant differences between ECP and EPB appear in the region of 3000-2800 cm -1 of the spectra. Based on such differences, the two species were successfully classified with the soft independent modeling of class analogy (SIMCA) pattern recognition technique. Furthermore, these differences were well validated by a series of temperature-dependent dynamic FT-IR spectra and the corresponding 2D IR plots. The results indicate that the differences in these two natural products are caused by the amounts of long-chain alkyl compounds (including long-chain alkanes, long-chain alkyl esters and long chain alkyl alcohols) in them, rather than the flavonoid compounds, generally recognized as the bioactive substances of propolis. There are much more long-chain alkyl compounds in ECP than those in EPB, and the carbon atoms of the compounds in ECP remain in an order Z-shaped array, but those in EPB are disorder. It suggests that FT-IR and 2D IR spectroscopy can provide a valuable method for the rapid differentiation of similar natural products, ECP and EPB. The IR spectra could directly reflect the integrated chemical

  6. Probing Intermolecular Interactions in Polycyclic Aromatic Hydrocarbons with 2D IR Spectroscopy

    Krummel, Amber

    2014-03-01

    Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the environment and impact geochemical processes that are critical to sustainable energy resources. For example, asphaltenes exist naturally in geologic formations and their aggregates heavily impact the petroleum economy. Unfortunately, the chemical dynamics that drive asphaltene nanoaggregation processes are still poorly understood. Solvent dynamics and intermolecular interactions such as π-stacking interactions play integral roles in asphaltene nanoaggregation. Linear and nonlinear vibrational spectroscopy including two-dimensional infrared spectroscopy (2DIR), are well suited to explore these fundamental interactions. Teasing apart the vibrational characteristics in PAHs that model asphaltenic compounds represents an important step towards utilizing 2D IR spectroscopy to understand the intermolecular interactions that are prevalent in asphaltene nanoaggregation. A solar dye, N,N'-Dioctyl-3,4,9,10-perylenedicarboximide, is used in this work to model aphaltenes. Carbonyl and ring vibrations are used to probe the nanoaggregates of the model compounds. However, the characteristics of these normal modes change as a function of the size of the conjugated ring system. Thus, in order to fully understand the nature of these normal modes, we include a systematic study of a series of quinones. Our investigation employs a combination of 2DIR spectroscopy and electronic structure calculations to explore vibrational coupling in quinones and PAHs. We compare the calculated vibrational characteristics to those extracted from 2DIR spectra. ATK acknowledges the Donors of the American Chemical Society Petroleum Research Fund for support of this research.

  7. Interrogating Fiber Formation Kinetics with Automated 2D-IR Spectroscopy

    Strasfeld, David B.; Ling, Yun L.; Shim, Sang-Hee; Zanni, Martin T.

    A new method for collecting 2D-IR spectra that utilizes both a pump-probe beam geometry and a mid-IR pulse shaper is used to gain a fuller understanding of fiber formation in the human islet amyloid polypeptide (hIAPP). We extract structural kinetics in order to better understand aggregation in hIAPP, the protein component of the amyloid fibers found to inhibit insulin production in type II diabetes patients.

  8. Earle K. Plyler Prize for Molecular Spectroscopy and Dynamics Lecture: 2D IR Spectroscopy of Peptide Conformation

    Tokmakoff, Andrei

    2012-02-01

    Descriptions of protein and peptide conformation are colored by the methods we use to study them. Protein x-ray and NMR structures often lead to impressions of rigid or well-defined conformations, even though these are dynamic molecules. The conformational fluctuations and disorder of proteins and peptides is more difficult to quantify. This presentation will describe an approach toward characterizing and quantifying structural heterogeneity and disorder in peptides using 2D IR spectroscopy. Using amide I vibrational spectroscopy, isotope labeling strategies, and computational modeling based on molecular dynamics simulations and Markov state models allows us to characterize distinct peptide conformers and conformational variation. The examples illustrated include the beta-hairpin tripzip2 and elastin-like peptides.

  9. Observation of kinetic networks of hydrogen-bond exchange using 2D IR echo spectroscopy

    Kim, Yung Sam; Hochstrasser, Robin M.

    The ultrafast H-bond motion in acetonitrile/methanol and of methanol and water around a dicarbonyl (piperidone) dominates the mechanism of vibrational coherence transfer in linear and 2D IR echo spectra. Multiple state coherence transfer and energy transfer are seen at and between the two carbonyl groups of the piperidone in both water and methanol.

  10. 2D IR spectroscopy at 100 kHz utilizing a Mid-IR OPCPA laser source.

    Luther, Bradley M; Tracy, Kathryn M; Gerrity, Michael; Brown, Susannah; Krummel, Amber T

    2016-02-22

    We present a 100 kHz 2D IR spectrometer. The system utilizes a ytterbium all normal dispersion fiber oscillator as a common source for the pump and seed beams of a MgO:PPLN OPCPA. The 1030 nm OPCPA pump is generated by amplification of the oscillator in cryocooled Yb:YAG amplifiers, while the 1.68 μm seed is generated in a OPO pumped by the oscillator. The OPCPA outputs are used in a ZGP DFG stage to generate 4.65 μm pulses. A mid-IR pulse shaper delivers pulse pairs to a 2D IR spectrometer allowing for data collection at 100 kHz. PMID:26907062

  11. Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy

    Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin

    2014-07-01

    Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

  12. Characterization by Fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of a carbosilane dendrimer with peripheral ammonium groups

    Popescu, Maria-Cristina, E-mail: cpopescu@icmpp.ro [' Petru Poni' Institute of Macromolecular Chemistry (Romania); Gomez, Rafael; Mata, Fco Javier de la; Rasines, Beatriz [Universidad de Alcala, Departamento de Quimica Inorganica (Spain); Simionescu, Bogdan C. [' Petru Poni' Institute of Macromolecular Chemistry (Romania)

    2013-06-15

    Fourier transform infrared spectroscopy and 2D correlation spectroscopy were used to study the microstructural changes occurring on heating of a new carbosilane dendrimer with peripheral ammonium groups. Temperature-dependent spectral variations in the 3,010-2,710, 1,530-1,170, and 1,170-625 cm{sup -1} regions were monitored during the heating process. The dependence, on temperature, of integral absorptions and position of spectral bands was established and the spectral modifications associated with molecular conformation rearrangements, allowing molecular shape changes, were found. Before 180 Degree-Sign C, the studied carbosilane dendrimer proved to be stable, while at higher temperatures it oxidizes and Si-O groups appear. 2D IR correlation spectroscopy gives new information about the effect of temperature on the structure and dynamics of the system. Synchronous and asynchronous spectra indicate that, at low temperature, conformational changes of CH{sub 3} and CH{sub 3}-N{sup +} groups take place first. With increasing temperature, the intensity variation of the CH{sub 2}, C-N, Si-C and C-C groups from the dendritic core is faster than that of the terminal units. This indicates that, with increasing temperature, the segments of the dendritic core obtain enough energy to change their conformation more easily as compared to the terminal units, due to their internal flexibility.

  13. Hydrogen-bond lifetime measured by time-resolved 2D-IR spectroscopy: N-methylacetamide in methanol

    Woutersen, S.; Mu, Y.; Stock, G.; Hamm, P.

    2001-05-01

    2D vibrational spectroscopy is applied to investigate the equilibrium dynamics of hydrogen bonding of N-methylacetamide (NMA) dissolved in methanol- d4. For this particular solute-solvent system, roughly equal populations are found for two conformers of the solute-solvent complex, one of which forms a hydrogen bond from the CO group of NMA to the surrounding solvent, and one of which does not. Using time-resolved 2D-IR spectroscopy on the amide I band of NMA, the exchange between both conformers is resolved. Equilibration of each conformer is completed after 4.5 ps, while the formation and breaking of the hydrogen bond occurs on a slower, 10-15 ps time scale. This interpretation is supported by classical molecular-dynamics simulations of NMA in methanol. The calculations predict a 64% population of the hydrogen-bonded conformer and an average hydrogen-bond lifetime of ≈12 ps.

  14. Ultrafast slaving dynamics at the protein-water interface studied with 2D-IR spectroscopy

    Kubarych K. J.

    2013-03-01

    Full Text Available The dynamics of hen egg white lysozyme in D2O/glycerol mixtures is studied using two-dimensional infrared spectroscopy. The hydration dynamics and the protein dynamics are studied simultaneously through vibrational probes attached to the protein surface.

  15. Computational Amide I 2D IR Spectroscopy as a Probe of Protein Structure and Dynamics

    Reppert, Mike; Tokmakoff, Andrei

    2016-05-01

    Two-dimensional infrared spectroscopy of amide I vibrations is increasingly being used to study the structure and dynamics of proteins and peptides. Amide I, a primarily carbonyl stretching vibration of the protein backbone, provides information on secondary structures as a result of vibrational couplings and on hydrogen-bonding contacts when isotope labeling is used to isolate specific sites. In parallel with experiments, computational models of amide I spectra that use atomistic structures from molecular dynamics simulations have evolved to calculate experimental spectra. Mixed quantum-classical models use spectroscopic maps to translate the structural information into a quantum-mechanical Hamiltonian for the spectroscopically observed vibrations. This allows one to model the spectroscopy of large proteins, disordered states, and protein conformational dynamics. With improvements in amide I models, quantitative modeling of time-dependent structural ensembles and of direct feedback between experiments and simulations is possible. We review the advances in developing these models, their theoretical basis, and current and future applications.

  16. Azide-water intermolecular coupling measured by 2-color 2D IR spectroscopy

    Perakis F.

    2013-03-01

    Full Text Available We present 2-color two-dimensional infrared spectroscopy of intermolecular coupling between azide ions and their solvation shell water molecules. The cross-peak between azide asymmetric stretch vibration and the OD-stretch vibration is a result of low- probability uphill population transfer. Narrow bleach/excited state absorption peak shows selectivity to solvation shell water molecules only and the characteristics of the cross-peak suggest that the solvation shell hydrogen bond potential has similar anharmonic properties as the hydrogen bond in ice Ih. Population and depopulation of the excited state of the OD-stretch vibration happen on 150 fs and 1.7 ps timescales, respectively, with early manifesting heating effects that limit the selectivity to population times up to 1 ps.

  17. 2D-IR spectroscopy of hydrogen-bond-mediated vibrational excitation transfer.

    Chuntonov, Lev

    2016-05-18

    Vibrational excitation transfer along the hydrogen-bond-mediated pathways in the complex of methyl acetate (MA) and 4-cyanophenol (4CP) was studied by dual-frequency femtosecond two-dimensional infrared spectroscopy. We excited the energy-donating ester carbonyl stretching vibrational mode and followed the transfer to the energy-accepting benzene ring and cyano stretching vibrations. The complexes with no, one, and two hydrogen-bonded 4CP molecules were studied. Vibrational relaxation of the carbonyl mode is more efficient in both hydrogen-bonded complexes as compared with free MA molecules. The inter-molecular transport in a hydrogen-bonded complex involving a single 4CP molecule is slower than that in a complex with two 4CP molecules. In the former, vibrational relaxation leads to local heating, as shown by the spectroscopy of the carbonyl mode, whereas the local heating is suppressed in the latter because the excitation redistribution is more efficient. At early times, the transfer to the benzene ring is governed by its direct coupling with the energy-donating carbonyl mode, whereas at later times intermediate states are involved. The transfer to a more distant site of the cyano group in 4CP involves intermediate states at all times, since no direct coupling between the energy-donating and accepting modes was observed. We anticipate that our findings will be of importance for spectroscopic studies of bio-molecular structures and dynamics, and inter- and intra-molecular signaling pathways, and for developing molecular networking applications. PMID:27145861

  18. Communication: nanosecond folding dynamics of an alpha helix: time-dependent 2D-IR cross peaks observed using polarization-sensitive dispersed pump-probe spectroscopy.

    Panman, Matthijs R; van Dijk, Chris N; Meuzelaar, Heleen; Woutersen, S

    2015-01-28

    We present a simple method to measure the dynamics of cross peaks in time-resolved two-dimensional vibrational spectroscopy. By combining suitably weighted dispersed pump-probe spectra, we eliminate the diagonal contribution to the 2D-IR response, so that the dispersed pump-probe signal contains the projection of only the cross peaks onto one of the axes of the 2D-IR spectrum. We apply the method to investigate the folding dynamics of an alpha-helical peptide in a temperature-jump experiment and find characteristic folding and unfolding time constants of 260 ± 30 and 580 ± 70 ns at 298 K. PMID:25637962

  19. Communication: Nanosecond folding dynamics of an alpha helix: Time-dependent 2D-IR cross peaks observed using polarization-sensitive dispersed pump-probe spectroscopy

    Panman, Matthijs R.; van Dijk, Chris N.; Meuzelaar, Heleen; Woutersen, S.

    2015-01-01

    We present a simple method to measure the dynamics of cross peaks in time-resolved two-dimensional vibrational spectroscopy. By combining suitably weighted dispersed pump-probe spectra, we eliminate the diagonal contribution to the 2D-IR response, so that the dispersed pump-probe signal contains the projection of only the cross peaks onto one of the axes of the 2D-IR spectrum. We apply the method to investigate the folding dynamics of an alpha-helical peptide in a temperature-jump experiment and find characteristic folding and unfolding time constants of 260 ± 30 and 580 ± 70 ns at 298 K.

  20. 2D IR Spectroscopy of Histidine: Probing Side-Chain Structure and Dynamics via Backbone Amide Vibrations

    Ghosh, Ayanjeet; Tucker, Matthew J.; Gai, Feng

    2014-01-01

    It is well known that histidine is involved in many biological functions due to the structural versatility of its side chain. However, probing the conformational transitions of histidine in proteins, especially those occurring on an ultrafast time scale, is difficult. Herein we show, using a histidine dipeptide as a model, that it is possible to probe the tautomer and protonation status of a histidine residue by measuring the two-dimensional infrared (2D IR) spectrum of its amide I vibrationa...

  1. The structure of salt bridges between Arg(+) and Glu(-) in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries.

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu(-)) and arginine (Arg(+)) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu(-) and Arg(+), which provide a sensitive structural probe of Glu(-)⋯Arg(+) salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution. PMID:26049464

  2. The structure of salt bridges between Arg+ and Glu- in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R.; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu-) and arginine (Arg+) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu- and Arg+, which provide a sensitive structural probe of Glu-⋯Arg+ salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

  3. Two Keggin-type heteropolytungstates with transition metal as a central atom: Crystal structure and magnetic study with 2D-IR correlation spectroscopy

    Two Keggin-type heteropolytungstates, [Co(phen)3]3[CoW12O40]·9H2O 1 (phen=1,10-phenanthroline) and [Fe(phen)3]2[FeW12O40]·H3O·H2O 2, have been synthesized via the hydrothermal technique and characterized by single crystal X-ray diffraction analyses, IR, XPS, TG analysis, UV–DRS, XRD, thermal-dependent and magnetic-dependent 2D-COS IR (two-dimensional infrared correlation spectroscopy). Crystal structure analysis reveals that the polyanions in compound 1 are linked into 3D supramolecule through hydrogen bonding interactions between lattice water molecules and terminal oxygen atoms of polyanion units, and [Co(phen)3]2+ cations distributed in the polyanion framework with many hydrogen bonding interactions. The XPS spectra indicate that all the Co atoms in 1 are +2 oxidation state, the Fe atoms in 2 existing with +2 and +3 mixed oxidation states. - Graphical abstract: The magnetic-dependent synchronous 2D correlation IR spectra of 1 (a), 2 (b) over 0–50 mT in the range of 600–1000 cm−1, the obvious response indicate two Keggin polyanions skeleton susceptible to applied magnetic field. - Highlights: • Two Keggin-type heteropolytungstates with transition metal as a central atom has been obtained. • Compound 1 forms into 3D supramolecular architecture through hydrogen bonding between water molecules and polyanions. • Magnetic-dependent 2D-IR correlation spectroscopy was introduced to discuss the magnetism of polyoxometalate

  4. 2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

    Ghosh, Ayanjeet, E-mail: ayanjeet@sas.upenn.edu, E-mail: gai@sas.upenn.edu; Gai, Feng, E-mail: ayanjeet@sas.upenn.edu, E-mail: gai@sas.upenn.edu; Hochstrasser, Robin M. [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Wang, Jun; DeGrado, William F. [Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California 94143 (United States); Moroz, Yurii S.; Korendovych, Ivan V. [Department of Chemistry, Syracuse University, Syracuse, New York 13244 (United States); Zanni, Martin [Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2014-06-21

    Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs.

  5. Interplay of Ion-Water and Water-Water Interactions within the Hydration Shells of Nitrate and Carbonate Directly Probed with 2D IR Spectroscopy.

    Fournier, Joseph A; Carpenter, William; De Marco, Luigi; Tokmakoff, Andrei

    2016-08-01

    The long-range influence of ions in solution on the water hydrogen-bond (H-bond) network remains a topic of vigorous debate. Recent spectroscopic and theoretical studies have, for the most part, reached the consensus that weakly coordinating ions only affect water molecules in the first hydration shell. Here, we apply ultrafast broadband two-dimensional infrared (2D IR) spectroscopy to aqueous nitrate and carbonate in neat H2O to study the solvation structure and dynamics of ions on opposite ends of the Hofmeister series. By exciting both the water OH stretches and ion stretches and probing the associated cross-peaks between them, we are afforded a comprehensive view into the complex nature of ion hydration. We show in aqueous nitrate that weak ion-water H-bonding leads to water-water interactions in the ion solvation shells dominating the dynamics. In contrast, the carbonate CO stretches show significant mixing with the water OH stretches due to strong ion-water H-bonding such that the water and ion modes are intimately correlated. Further, the excitonic nature of vibrations in neat H2O, which spans multiple water molecules, is an important factor in describing ion hydration. We attribute these complex dynamics to the likely presence of intermediate-range effects influenced by waters beyond the first solvation shell. PMID:27404015

  6. Protein Denaturation with Guanidinium: A 2D-IR Study

    Huerta-Viga, Adriana; Woutersen, Sander

    2013-01-01

    Guanidinium (Gdm+) is a widely used denaturant, but it is still largely unknown how it operates at the molecular level. In particular, the effect of guanidinium on the different types of secondary structure motifs of proteins is at present not clear. Here, we use two-dimensional infrared spectroscopy (2D-IR) to investigate changes in the secondary structure of two proteins with mainly α-helical or β-sheet content upon addition of Gdm-13C15N3·Cl. We find that upon denaturation, the β-sheet pro...

  7. Ultrafast vibrational spectroscopy (2D-IR) of CO{sub 2} in ionic liquids: Carbon capture from carbon dioxide’s point of view

    Brinzer, Thomas; Berquist, Eric J.; Ren, Zhe; Dutta, Samrat; Johnson, Clinton A.; Krisher, Cullen S.; Lambrecht, Daniel S.; Garrett-Roe, Sean, E-mail: sgr@pitt.edu [Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260 (United States)

    2015-06-07

    The CO{sub 2}ν{sub 3} asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO{sub 2} is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C{sub 4}C{sub 1}im][X], where [X]{sup −} is the anion from the series hexafluorophosphate (PF{sub 6}{sup −}), tetrafluoroborate (BF{sub 4}{sup −}), bis-(trifluoromethyl)sulfonylimide (Tf{sub 2}N{sup −}), triflate (TfO{sup −}), trifluoroacetate (TFA{sup −}), dicyanamide (DCA{sup −}), and thiocyanate (SCN{sup −})). In the ionic liquids studied, the ν{sub 3} center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO{sub 2} and from CO{sub 2} to the cation. The charge transfer drives geometrical distortion of CO{sub 2}, which in turn changes the ν{sub 3} frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν{sub 2} and ν{sub 3} normal modes of CO{sub 2}. Thermal fluctuations in the ν{sub 2} population stochastically modulate the ν{sub 3} frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO{sub 2}. The results suggest that the picosecond dynamics of CO{sub 2} are gated by local diffusion of anions and cations.

  8. Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view

    Brinzer, Thomas; Berquist, Eric J.; Ren, Zhe; Dutta, Samrat; Johnson, Clinton A.; Krisher, Cullen S.; Lambrecht, Daniel S.; Garrett-Roe, Sean

    2015-06-01

    The CO2ν3 asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO2 is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C4C1im][X], where [X]- is the anion from the series hexafluorophosphate (PF 6- ), tetrafluoroborate (BF 4- ), bis-(trifluoromethyl)sulfonylimide (Tf2N-), triflate (TfO-), trifluoroacetate (TFA-), dicyanamide (DCA-), and thiocyanate (SCN-)). In the ionic liquids studied, the ν3 center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO2 and from CO2 to the cation. The charge transfer drives geometrical distortion of CO2, which in turn changes the ν3 frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν2 and ν3 normal modes of CO2. Thermal fluctuations in the ν2 population stochastically modulate the ν3 frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO2. The results suggest that the picosecond dynamics of CO2 are gated by local diffusion of anions and cations.

  9. Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide’s point of view

    The CO2ν3 asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO2 is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C4C1im][X], where [X]− is the anion from the series hexafluorophosphate (PF6−), tetrafluoroborate (BF4−), bis-(trifluoromethyl)sulfonylimide (Tf2N−), triflate (TfO−), trifluoroacetate (TFA−), dicyanamide (DCA−), and thiocyanate (SCN−)). In the ionic liquids studied, the ν3 center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO2 and from CO2 to the cation. The charge transfer drives geometrical distortion of CO2, which in turn changes the ν3 frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν2 and ν3 normal modes of CO2. Thermal fluctuations in the ν2 population stochastically modulate the ν3 frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO2. The results suggest that the picosecond dynamics of CO2 are gated by local diffusion of anions and cations

  10. Study on the Processing of Leech by FTIR and 2D-IR Correlation Spectroscopy%应用红外光谱技术研究中药水蛭的炮制过程

    李冰宁; 武彦文; 欧阳杰; 孙素琴; 陈舜琮

    2011-01-01

    考察水蚝炮制前后化学成分产生的变化,文章采用红外光谱(FTlR)二维相关红外谱图(2D-IR)对中药水蛭鲜品和制品进行了研究.结果表明:水蛭具有明显的酰胺Ⅰ和Ⅱ带蛋白质特征峰,其中鲜品的酰胺Ⅱ带吸收峰在1543 cm-1,而生品和炮制品的向低频位移至1 535cm-1;采用热微扰模拟水蛭炮制过程并分析水蛭的2D-IR,结果显示水蛭鲜品中的酰胺Ⅰ带与酰胺Ⅱ带的自动峰的强度比炮制品的更为显著.说明水蛭在炮制过程中蛋白质的空间构象破损、氢键断裂,导致变性失活,部分脂肪酸和甾醇类组分在炮制中发生氧化分解.%The chemical differences of traditional Chinese medicine leech before and after processing were analyzed by FTIR and two-dimensional correlation infrared (2D-IR) spectroscopy. The result showed that the leech was high in protein, with characteristic peaks of amide Ⅰ, Ⅱ bands. Comparing the IR spectra of samples, the primary difference was that the characteristic peak of fresh leech was at 1 543 cm-1, while that of crude and processed leech was at 1 535 cm-1. A 2D-IR spectrum with heating perturbation was used to track the processing dynamics of leech. In the 2D-IR correlation spectra, fresh leech exhibited stronger automatic peaks of the amide Ⅰ and Ⅱ hands than that of processed leech, which indicates that the protein components of the fresh leech were more sensitive to heat perturhation than the processed one. Moreover, the result of FTIR and 2D-IR correlation spectra validated that the 3-dimensional structure of protein was damaged and hydrogen bonds were broken after processing, which resulted in the inactivation of protein. The fatty acids and cholesterol components of leech were also oxidized in this process.

  11. Protein Denaturation with Guanidinium: A 2D-IR Study.

    Huerta-Viga, Adriana; Woutersen, Sander

    2013-10-17

    Guanidinium (Gdm(+)) is a widely used denaturant, but it is still largely unknown how it operates at the molecular level. In particular, the effect of guanidinium on the different types of secondary structure motifs of proteins is at present not clear. Here, we use two-dimensional infrared spectroscopy (2D-IR) to investigate changes in the secondary structure of two proteins with mainly α-helical or β-sheet content upon addition of Gdm-(13)C(15)N3·Cl. We find that upon denaturation, the β-sheet protein shows a complete loss of β-sheet structure, whereas the α-helical protein maintains most of its secondary structure. These results suggest that Gdm(+) disrupts β-sheets much more efficiently than α-helices, possibly because in the former, hydrophobic interactions are more important and the number of dangling hydrogen bonds is larger. PMID:24163724

  12. Internal Photoemission Spectroscopy of 2-D Materials

    Nguyen, Nhan; Li, Mingda; Vishwanath, Suresh; Yan, Rusen; Xiao, Shudong; Xing, Huili; Cheng, Guangjun; Hight Walker, Angela; Zhang, Qin

    Recent research has shown the great benefits of using 2-D materials in the tunnel field-effect transistor (TFET), which is considered a promising candidate for the beyond-CMOS technology. The on-state current of TFET can be enhanced by engineering the band alignment of different 2D-2D or 2D-3D heterostructures. Here we present the internal photoemission spectroscopy (IPE) approach to determine the band alignments of various 2-D materials, in particular SnSe2 and WSe2, which have been proposed for new TFET designs. The metal-oxide-2-D semiconductor test structures are fabricated and characterized by IPE, where the band offsets from the 2-D semiconductor to the oxide conduction band minimum are determined by the threshold of the cube root of IPE yields as a function of photon energy. In particular, we find that SnSe2 has a larger electron affinity than most semiconductors and can be combined with other semiconductors to form near broken-gap heterojunctions with low barrier heights which can produce a higher on-state current. The details of data analysis of IPE and the results from Raman spectroscopy and spectroscopic ellipsometry measurements will also be presented and discussed.

  13. Localised IR spectroscopy of hemoglobin

    Yarrow, Fiona

    2010-01-01

    IR absorption spectroscopy of hemoglobin was performed using an IR optical parametric oscillator laser and a commercial atomic force microscope in a novel experimental arrangement based on the use of a bottom-up excitation alignment. This experimental approach enables detection of protein samples with a resolution that is much higher than that of standard IR spectroscopy. Presented here are AFM based IR absorption spectra of micron sized hemoglobin features

  14. Moessbauer spectroscopy with 191193Ir

    The contributions made by Ir Moessbauer spectroscopy to the determination of nuclear parameters, as well as applications in solid state physics and chemistry, are reviewed. In addition, a brief description of experimental techniques and source preparation procedures is given. (Auth.)

  15. Photocurrent spectroscopy of 2D materials

    Cobden, David

    Confocal photocurrent measurements provide a powerful means of studying many aspects of the optoelectronic and electrical properties of a 2D device or material. At a diffraction-limited point they can provide a detailed absorption spectrum, and they can probe local symmetry, ultrafast relaxation rates and processes, electron-electron interaction strengths, and transport coefficients. We illustrate this with several examples, once being the photo-Nernst effect. In gapless 2D materials, such as graphene, in a perpendicular magnetic field a photocurrent antisymmetric in the field is generated near to the free edges, with opposite sign at opposite edges. Its origin is the transverse thermoelectric current associated with the laser-induced electron temperature gradient. This effect provides an unambiguous demonstration of the Shockley-Ramo nature of long-range photocurrent generation in gapless materials. It also provides a means of investigating quasiparticle properties. For example, in the case of graphene on hBN, it can be used to probe the Lifshitz transition that occurs due to the minibands formed by the Moire superlattice. We also observe and discuss photocurrent generated in other semimetallic (WTe2) and semiconducting (WSe2) monolayers. Work supported by DoE BES and NSF EFRI grants.

  16. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  17. 不同产地茯苓皮药材红外光谱的识别%Analysis and Identification of Poria Cocos Peels Harvested form Different Producing Areas by FTIR and 2D-IR Correlation Spectroscopy

    马芳; 张方; 汤进; 陈平; 陈建波; 周群; 孙素琴

    2014-01-01

    Different geographical regions of traditional Chinese medicine (TCM ) ,its chemical composition is different ,the accu-mulation of drug and medicinal properties is different .The accurate identification and analysis of different production area of me-dicinal herbs is critical for the quality control and pharmacological research of TCM .In this paper ,a tri-step infrared spectrosco-py (Fourier transform infrared spectroscopy (FTIR) combined with second derivative spectra and two-dimensional correlation in-frared spectroscopy (2D-COS) were employed to identify and analyze the main components of Hubei(HB) ,Anhui(AH) ,Yun-nan(YN) genuine Poria Cocos peels .The emergence of several characteristic absorption peaks of carbohydrates including 1 149 , 1 079 1 036 cm -1 ,peaks around 1 619 ,1 315 ,780 cm -1 belonged to calcium oxalate suggested that HB and AH Poria Cocos peels contained calcium oxalate ,but peaks around 797 ,779 ,537 ,470 cm -1 belonged to kaoline suggested that YN Poria Cocos peels contained kaoline .Their carbohydrates were different by comparing the second derivative infrared spectra in the range of 1 640~450 cm -1 and Yongping come from YN contains both calcium oxalate and kaoline .Furthermore ,the above differences were visually validated by two-dimensional correlation spectroscopy (2D-COS) .It was demonstrated that the Tri-step infrared spectroscopy were successfully applied to fast analyze and identify Poria Cocos peels from different geographical regions and sub-sequently would be applicable to explain the relevance of geographical regions and medicinal properties for the TCM .%采用红外光谱、二阶导数光谱和二维相关红外光谱对大别山地区和云南省两大道地主产区的茯苓皮进行鉴别分析。结果表明,不同产地茯苓皮的红外光谱都有1149,1079和1036 cm -1等表征糖类成分的特征吸收峰,其中大别山产区(湖北省、安徽省)的茯苓皮中1619,1315和780 cm -1等表征草酸钙

  18. Determining Transition State Geometries in Liquids Using 2D-IR

    Harris, Charles; Cahoon, James F.; Sawyer, Karma R.; Schlegel, Jacob P.; Harris, Charles B.

    2007-12-11

    Many properties of chemical reactions are determined by the transition state connecting reactant and product, yet it is difficult to directly obtain any information about these short-lived structures in liquids. We show that two-dimensional infrared (2D-IR) spectroscopy can provide direct information about transition states by tracking the transformation of vibrational modes as a molecule crossed a transition state. We successfully monitored a simple chemical reaction, the fluxional rearrangement of Fe(CO)5, in which the exchange of axial and equatorial CO ligands causes an exchange of vibrational energy between the normal modes of the molecule. This energy transfer provides direct evidence regarding the time scale, transition state, and mechanism of the reaction.

  19. Isolated Gramicidin Peptides Probed by IR Spectroscopy

    Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.

    2011-01-01

    We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local in

  20. Quantum process tomography by 2D fluorescence spectroscopy

    Pachón, Leonardo A. [Grupo de Física Atómica y Molecular, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138 (United States); Marcus, Andrew H. [Department of Chemistry and Biochemistry, Oregon Center for Optics, Institute of Molecular Biology, University of Oregon, Eugene, Oregon 97403 (United States); Aspuru-Guzik, Alán [Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138 (United States)

    2015-06-07

    Reconstruction of the dynamics (quantum process tomography) of the single-exciton manifold in energy transfer systems is proposed here on the basis of two-dimensional fluorescence spectroscopy (2D-FS) with phase-modulation. The quantum-process-tomography protocol introduced here benefits from, e.g., the sensitivity enhancement ascribed to 2D-FS. Although the isotropically averaged spectroscopic signals depend on the quantum yield parameter Γ of the doubly excited-exciton manifold, it is shown that the reconstruction of the dynamics is insensitive to this parameter. Applications to foundational and applied problems, as well as further extensions, are discussed.

  1. Quantum process tomography by 2D fluorescence spectroscopy

    Reconstruction of the dynamics (quantum process tomography) of the single-exciton manifold in energy transfer systems is proposed here on the basis of two-dimensional fluorescence spectroscopy (2D-FS) with phase-modulation. The quantum-process-tomography protocol introduced here benefits from, e.g., the sensitivity enhancement ascribed to 2D-FS. Although the isotropically averaged spectroscopic signals depend on the quantum yield parameter Γ of the doubly excited-exciton manifold, it is shown that the reconstruction of the dynamics is insensitive to this parameter. Applications to foundational and applied problems, as well as further extensions, are discussed

  2. Ultrafast 2D NMR: An Emerging Tool in Analytical Spectroscopy

    Giraudeau, Patrick; Frydman, Lucio

    2014-06-01

    Two-dimensional nuclear magnetic resonance (2D NMR) spectroscopy is widely used in chemical and biochemical analyses. Multidimensional NMR is also witnessing increased use in quantitative and metabolic screening applications. Conventional 2D NMR experiments, however, are affected by inherently long acquisition durations, arising from their need to sample the frequencies involved along their indirect domains in an incremented, scan-by-scan nature. A decade ago, a so-called ultrafast (UF) approach was proposed, capable of delivering arbitrary 2D NMR spectra involving any kind of homo- or heteronuclear correlation, in a single scan. During the intervening years, the performance of this subsecond 2D NMR methodology has been greatly improved, and UF 2D NMR is rapidly becoming a powerful analytical tool experiencing an expanded scope of applications. This review summarizes the principles and main developments that have contributed to the success of this approach and focuses on applications that have been recently demonstrated in various areas of analytical chemistry—from the real-time monitoring of chemical and biochemical processes, to extensions in hyphenated techniques and in quantitative applications.

  3. Differentiation of five species of Danggui raw materials by FTIR combined with 2D-COS IR

    Li, Jian-Rui; Sun, Su-Qin; Wang, Xiao-Xiao; Xu, Chang-Hua; Chen, Jian-Bo; Zhou, Qun; Lu, Guang-Hua

    2014-07-01

    Five herbs named as Chinese Danggui (CDG), Japanese Danggui (JDG), Korea Danggui (KDG), Lovage root (LR) and Angelica root (AR) are widely and confusedly used in eastern and western countries owing to their homonym. These herbs come from different plant species resulting in the variety of bioactive components and medical efficacy. A method combing tri-step IR macro-fingerprinting techniques with statistical pattern recognition was therefore employed discriminate the five herbs in order to assure their genuineness. A total of 26 samples were collected and identified by conventional Fourier transform infrared (FTIR) spectroscopy, second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-COS IR) spectroscopy. CDG and KDG were easily differentiated from others herbs by FTIR and SD-IR spectra. The characteristic peaks of CDG were located at 1068, 1051, 990, 909 and 867 cm-1, whilst KDG contained the peaks located at 1628, 1565, 1392, 1232 and 1136 cm-1. By 2D-COS IR spectra, the bands in the range of 950-1110 cm-1 could be a characteristic range to identify the five herbs. There were six auto-peaks located at 978, 991, 1028 (strongest), 1061, 1071 and 1097 cm-1 for CDG, six auto-peaks at 975, 991, 1026, 1053, 1070 (strongest) and 1096 cm-1 for KDG, five auto-peaks at 970, 1009, 1037, 1070 and 1096 (strongest) cm-1 for JDG, five auto-peaks at 973 (strongest), 1009, 1033, 1072 and 1099 cm-1 for LR, and five auto-peaks at 974 (strongest), 1010, 1033, 1072 and 1099 cm-1 for AR. Classification analysis of FTIR showed that these species located in different clusters. The results indicate the tri-step infrared macro-fingerprinting combines with principle component analysis (PCA) is suitable to rapidly and nondestructively differentiate these herbs.

  4. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  5. Isolated Gramicidin Peptides Probed by IR Spectroscopy

    Rijs, A. M.; Kabeláč, Martin; Abo-Riziq, A.; Hobza, Pavel; de Vries, M. S.

    2011-01-01

    Roč. 12, č. 10 (2011), s. 1816-1821. ISSN 1439-4235 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550808 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional calculations * gramicidin * IR spectroscopy * protein folding Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.412, year: 2011

  6. [Research on parching procedure of white mustard seed with fourier transform infrared spectroscopy and two-dimensional IR correlation spectroscopy].

    Yu, Lu; Sun, Su-qin; Zhou, Qun; Qin, Zhu

    2006-12-01

    Using multi-steps macro-fingerprint infrared (IR) spectroscopy, which combines three steps: conventional Fourier transform infrared spectroscopy (FTIR), second derivative spectroscopy, and two-dimensional infrared (2D-IR) correlation spectroscopy, the authors tracked dynamically the parching procedure of mustard seed to analyze the main transformation during the process. Compared with conventional IR spectra of samples parched for different time, the authors found that the characteristic peaks of protein decreased gradually, indicating the reduction of protein with the parching process, maybe because under a longtime parching procedure the heat denaturation occurred in protein compound. In addition, the essence of enzyme was protein, therefore, its transformation trend was closely related to that of protein, which also underwent heat denaturation. The absorption peak around 1 055 cm(-1), which was due to the vibrations of fibred saccharides, began to minish rapidly at early time, then vanished after ten minutes because of the decomposition of fibred saccharides at the beginning of the process. Moreover the results of second derivative spectroscopy and 2D IR correlation spectroscopy validated that of conventional IR spectroscopy, which also indicated the heat denaturation of enzyme and decomposition of saccharides. This multi-steps macro-fingerprint IR spectroscopy method can track dynamically the processing procedure of medicinal herbs and reveal the main transformations; it must play an important role in studying medicinal herbs in the future. PMID:17361704

  7. Volatility-dependent 2D IR correlation analysis of traditional Chinese medicine ‘Red Flower Oil’ preparation from different manufacturers

    Wu, Yan-Wen; Sun, Su-Qin; Zhou, Qun; Tao, Jia-Xun; Noda, Isao

    2008-06-01

    As a traditional Chinese medicine (TCM), 'Red Flower Oil' preparation is widely used as a household remedy in China and Southeast Asia. Usually, the preparation is a mixture of several plant essential oils with different volatile features, such as wintergreen oil, turpentine oil and clove oil. The proportions of these plant essential oils in 'Red Flower Oil' vary from different manufacturers. Thus, it is important to develop a simple and rapid evaluation method for quality assurance of the preparations. Fourier transform infrared (FT-IR) was applied and two-dimensional correlation infrared spectroscopy (2D IR) based on the volatile characteristic of samples was used to enhance the resolution of FT-IR spectra. 2D IR technique could, not only easily provide the composition and their volatile sequences in 'Red flower Oil' preparations, but also rapidly discriminate the subtle differences in products from different manufacturers. Therefore, FT-IR combined with volatility-dependent 2D IR correlation analysis provides a very fast and effective method for the quality control of essential oil mixtures in TCM.

  8. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

  9. Thermalization in 2D critical quench and UV/IR mixing

    Mandal, Gautam; Sorokhaibam, Nilakash

    2015-01-01

    We consider quantum quenches to criticality in 2D models of free scalars and fermions with time dependent mass functions $m(t)$ and nontrivial pre-quench quantum states. We show that, as anticipated in MSS (hep-th/1501.04580), any generic quench protocol $m(t)$ leads to a wavefunction of the generalized Calabrese-Cardy form $|\\psi \\rangle$= $\\exp[-\\kappa_2 H -\\sum_{n>2}^\\infty \\kappa_n W_n]| Bd \\rangle$, namely, a conformal boundary state deformed by an infinite number of ${\\mathbb W}_\\infty$ charges. This extends, beyond perturbative domain, the MSS proof of thermalization to a generalized Gibbs ensemble (GGE), with chemical potentials $\\mu_n=4\\kappa_n$. We show that the equilibrium properties retain a memory of the quench protocol, which can be retrieved by applying an inverse scattering method. For specific quench protocols, we compute exact time-dependent correlators which show thermalization explicitly. A surprising aspect of these correlators is a UV/IR mixing: dependence in the IR (at long distances an...

  10. Resonant photothermal IR spectroscopy of picogram samples with microstring resonator

    Yamada, Shoko; Schmid, Silvan; Boisen, Anja

    2013-01-01

    Here, we report a demonstration of resonant photothermal IR spectroscopy using microstrings in mid-infrared region providing rapid identification of picogram samples. In our microelectromechanical resonant photothermal IR spectroscopy system, samples are deposited directly on microstrings using a...... spectra, obtained from picogram samples, suggest promising future applications of this approach....

  11. Distinction of three wood species by Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy

    Huang, Anmin; Zhou, Qun; Liu, Junliang; Fei, Benhua; Sun, Suqin

    2008-07-01

    Dalbergia odorifera T. Chen, Pterocarpus santalinus L.F. and Pterocarpus soyauxii are three kinds of the most valuable wood species, which are hard to distinguish. In this paper, differentiation of D. odorifera, P. santalinus and P. soyauxii was carried out by using Fourier transform infrared spectroscopy (FT-IR), second derivative IR spectra and two-dimensional correlation infrared (2D-IR) spectroscopy. The three woods have their characteristic peaks in conventional IR spectra. For example, D. odorifera has obvious absorption peaks at 1640 and 1612 cm -1; P. santalinus has only one peak at 1614 cm -1; and P. soyauxii has one peak at 1619 cm -1 and one shoulder peak at 1597 cm -1. To enhance spectrum resolution and amplify the differences between the IR spectra of different woods, the second derivative technology was adopted to examine the three wood samples. More differences could be observed in the region of 800-1700 cm -1. Then, the thermal perturbation is applied to distinguish different wood samples in an easier way, because of the spectral resolution being enhanced by the 2D correlation spectroscopy. In the region of 1300-1800 cm -1, D. odorifera has five auto-peaks at 1518, 1575, 1594, 1620 and 1667 cm -1; P. santalinus has four auto-peaks at 1469, 1518, 1627 and 1639 cm -1 and P. soyauxii has only two auto-peaks at 1627 and 1639 cm -1. It is proved that the 2D correlation IR spectroscopy can be a new method to distinguish D. odorifera, P. santalinus and P. soyauxii.

  12. Organic structure determination using 2-D NMR spectroscopy a problem-based approach

    Simpson, Jeffrey H

    2011-01-01

    Organic Structure Determination Using 2-D NMR Spectroscopy: A Problem-Based Approach, Second Edition, provides an introduction to the use of two-dimensional (2-D) nuclear magnetic resonance (NMR) spectroscopy to determine organic structure. The book begins with a discussion of the NMR technique, while subsequent chapters cover instrumental considerations; data collection, processing, and plotting; chemical shifts; symmetry and topicity; through-bond effects; and through-space effects. The book also covers molecular dynamics; strategies for assigning resonances to atoms within a molecule; s

  13. Linearly Polarized IR Spectroscopy Theory and Applications for Structural Analysis

    Kolev, Tsonko

    2011-01-01

    A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years ago. Capturing the state of the science as it exists today, "Linearly Polarized IR Spectroscopy: Theory and Applications for Structural Analysis" demonstrates how the technique can be properly utilized to obtain important information about the structure and spectral properties of oriented compounds. The book starts with the theoretical basis of linear-dichroic infrared (IR-LD) spectroscop

  14. Exploiting the IR: Solar and stellar spectroscopy in the IR

    Deming, Drake

    1987-01-01

    Recent instrumental advances have provided the capability to perform high resolution spectroscopy, in the thermal infrared region of the solar spectrum, with high sensitivity. The 8 to 12 micron region was extensively observed using Fourier transform (FTS) and laser heterodyne techniques. The continuous opacity of the solar atmosphere, due to H(-), increases with wavelength in the infrared region longward of 1.6 microns. Consequently thermal infrared observations probe the upper photosphere, and give an insight into the dynamics and structure of this region. The most notable spectral features in the 10 micron window include pure rotation lines of OH, and emission lines due to high-n states in MgI and AlI. The high-n lines due to MgI and AlI are important to solar and stellar physics because of their very large Zeeman sensitivity. The recent development of a cryogenic grating postdispenser for the FTS has allowed low-noise solar observations of these lines in 90 seconds. Limited mapping of the lines in a sunspot penumbra was performed, and gives information of the structure of the penumbral magnetic field. Although the MgI lines were detected in red giant spectra, instrumental sensitivity is not yet sufficient to see them in stars where significant magnetic fields are expected.

  15. A post-processing framework for localized 2D MR spectroscopy in vivo

    We propose a post-processing framework for localized two-dimensional (2D) magnetic resonance spectroscopy (MRS) in vivo. Our framework consists of corrections on eddy current and subject motion along with the framework used in conventional analytical 2D nuclear magnetic resonance (NMR) spectroscopy. In the eddy current correction, the phases of the free induction decays (FIDs) of the metabolite 1H are corrected along the t2 direction by the phase of the FID of water 1H. The corrected FIDs are Fourier transformed along the t2 direction, and interferograms of F(t1, ω2) are calculated. In the motion correction, the zero-order phase of the N-acetyl aspartate (NAA) singlet peak for each t1 axis is corrected after correction of frequency drift. We applied this framework in phantom and human brain measurements in a 4.7 T whole-body MR system. Two-dimensional data were collected by the localized 2D constant-time correlation spectroscopy (CT-COSY) sequence. We used a phantom containing a brain metabolite mixture of NAA, creatine (Cr), glutamate (Glu), glutamine (Gln) and γ-amino butyric acid (GABA). We demonstrated the eddy current correction procedure in the phantom experiments and the subject motion correction in human measurements. Though asymmetric patterns of the singlets of NAA and Cr were shown around the peak along the F2 direction in the reconstructed phantom spectra without eddy current correction, symmetric patterns arose after the correction. The t1 noise caused by those singlets was found in the human brain spectra without motion correction. The t1 noise was sufficiently suppressed by the motion correction. Our proposed post-processing framework for localized 2D MRS can improve the quality of in vivo 2D spectra and may allow improved quantitation and robustness of in vivo 2D spectroscopy. (author)

  16. 2D exchange 31P NMR spectroscopy of bacteriophage M13 and tobacco mosaic virus.

    Magusin, P.C.M.M.; Hemminga, M A

    1995-01-01

    Two-dimensional (2D) exchange 31P nuclear magnetic resonance spectroscopy is used to study the slow overall motion of the rod-shaped viruses M13 and tobacco mosaic virus in concentrated gels. Even for short mixing times, observed diagonal spectra differ remarkably from projection spectra and one-dimensional spectra. Our model readily explains this to be a consequence of the T2e anisotropy caused by slow overall rotation of the viruses about their length axis. 2D exchange spectra recorded for ...

  17. Ir Spectroscopy and Nickel (II) Hexammines

    Reedijk, J.; And Others

    1975-01-01

    Describes an experiment, for the general chemistry laboratory, intended to introduce the student to infrared spectroscopy. After being introduced to the theory of molecular vibrations on an elementary level, each student receives a list of 5-7 nickel (II) ammines to be prepared, analyzed and characterized by infrared spectoscopy. (MLH)

  18. Remote sensing by IR heterodyne spectroscopy

    Kostiuk, T.; Mumma, M. J.

    1983-01-01

    The use of infrared heterodyne spectroscopy for the study of planetary atmospheres is discussed. Infrared heterodyne spectroscopy provides a convenient and sensitive method for measuring the true intensity profiles of atmospheric spectral lines. Application of radiative transfer theory to measured lineshapes can then permit the study of molecular abundances, temperatures, total pressures, excitation conditions, and dynamics of the regions of line formation. The theory of formation of atmospheric spectral lines and the retrieval of the information contained in these molecular lines is illustrated. Notable successes of such retrievals from infrared heterodyne measurements on Venus, Mars, Jupiter and the earth are given. A discussion of developments in infrared heterodyne technology is also presented. Previously announced in STAR as N83-28551

  19. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid. PMID:27363680

  20. Characterization of Hydrogen Bonds by IR Spectroscopy

    Vojta, D.

    2012-05-01

    Full Text Available In the identification and quantification of hydrogen bond, as one of the most abundant non-covalent interactions in phenomena like self-assembly and molecular recognition, IR spectrosopy has been employed as the most sensitive method. The performance of the high dilution method enables determination of the stability constant of hydrogen-bonded complex as one of the most important thermodynamic quantities used in their characterization. However, the alleged experimental simplicity of the mentioned method is loaded with errors originating not only from researcher intervention but also independent from it. The second source of error is particularly emphasized and elaborated in this paper, which is designed as the recipe for the successful characterization of hydrogen bonds. Besides the enumeration of all steps in the determination of hydrogen-bonded stability constants, the reader can be acquainted with the most important ex perimental conditions that should be fulfilled in order to minimize the naturally occurring errors in this type of investigation. In the spectral analysis, the application of both uni- and multivariate approach has been discussed. Some computer packages, considering the latter, are mentioned, described, and recommended. KUI -10/2012Received August 1, 2011Accepted October 24, 2011

  1. Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy

    Lott, Geoffrey A; Utterback, James K; Widom, Julia R; Aspuru-Guzik, Alán; Marcus, Andrew H

    2011-01-01

    By applying a phase-modulation fluorescence approach to 2D electronic spectroscopy, we studied the conformation-dependent exciton-coupling of a porphyrin dimer embedded in a phospholipid bilayer membrane. Our measurements specify the relative angle and separation between interacting electronic transition dipole moments, and thus provide a detailed characterization of dimer conformation. Phase-modulation 2D fluorescence spectroscopy (PM-2D FS) produces 2D spectra with distinct optical features, similar to those obtained using 2D photon-echo spectroscopy (2D PE). Specifically, we studied magnesium meso tetraphenylporphyrin dimers, which form in the amphiphilic regions of 1,2-distearoyl-sn-glycero-3-phosphocholine liposomes. Comparison between experimental and simulated spectra show that while a wide range of dimer conformations can be inferred by either the linear absorption spectrum or the 2D spectrum alone, consideration of both types of spectra constrains the possible structures to a "T-shaped" geometry. The...

  2. Location Detection and Tracking of Moving Targets by a 2D IR-UWB Radar System

    Van-Han Nguyen

    2015-03-01

    Full Text Available In indoor environments, the Global Positioning System (GPS and long-range tracking radar systems are not optimal, because of signal propagation limitations in the indoor environment. In recent years, the use of ultra-wide band (UWB technology has become a possible solution for object detection, localization and tracking in indoor environments, because of its high range resolution, compact size and low cost. This paper presents improved target detection and tracking techniques for moving objects with impulse-radio UWB (IR-UWB radar in a short-range indoor area. This is achieved through signal-processing steps, such as clutter reduction, target detection, target localization and tracking. In this paper, we introduce a new combination consisting of our proposed signal-processing procedures. In the clutter-reduction step, a filtering method that uses a Kalman filter (KF is proposed. Then, in the target detection step, a modification of the conventional CLEAN algorithm which is used to estimate the impulse response from observation region is applied for the advanced elimination of false alarms. Then, the output is fed into the target localization and tracking step, in which the target location and trajectory are determined and tracked by using unscented KF in two-dimensional coordinates. In each step, the proposed methods are compared to conventional methods to demonstrate the differences in performance. The experiments are carried out using actual IR-UWB radar under different scenarios. The results verify that the proposed methods can improve the probability and efficiency of target detection and tracking.

  3. Location detection and tracking of moving targets by a 2D IR-UWB radar system.

    Nguyen, Van-Han; Pyun, Jae-Young

    2015-01-01

    In indoor environments, the Global Positioning System (GPS) and long-range tracking radar systems are not optimal, because of signal propagation limitations in the indoor environment. In recent years, the use of ultra-wide band (UWB) technology has become a possible solution for object detection, localization and tracking in indoor environments, because of its high range resolution, compact size and low cost. This paper presents improved target detection and tracking techniques for moving objects with impulse-radio UWB (IR-UWB) radar in a short-range indoor area. This is achieved through signal-processing steps, such as clutter reduction, target detection, target localization and tracking. In this paper, we introduce a new combination consisting of our proposed signal-processing procedures. In the clutter-reduction step, a filtering method that uses a Kalman filter (KF) is proposed. Then, in the target detection step, a modification of the conventional CLEAN algorithm which is used to estimate the impulse response from observation region is applied for the advanced elimination of false alarms. Then, the output is fed into the target localization and tracking step, in which the target location and trajectory are determined and tracked by using unscented KF in two-dimensional coordinates. In each step, the proposed methods are compared to conventional methods to demonstrate the differences in performance. The experiments are carried out using actual IR-UWB radar under different scenarios. The results verify that the proposed methods can improve the probability and efficiency of target detection and tracking. PMID:25808773

  4. Differentiation of enantiomers by 2D NMR spectroscopy at 1 T using residual dipolar couplings.

    Koos, Martin R M; Danieli, Ernesto; Casanova, Federico; Blümich, Bernhard; Luy, Burkhard

    2016-06-01

    Differentiating enantiomers using 2D bench-top NMR spectroscopy. Spectrometers working with permanent magnets at 1 T field strength allow the acquisition of 2D data sets. In conjunction with previously reported chiral alignment media, this setup allows the measurement of enantiomeric excess via residual dipolar couplings in stretched gelatine as a result of the reduced line width obtained by 2D J-resolved spectroscopy. PMID:25773020

  5. IR spectroscopy of gaseous fluorocarbon ions: The perfluoroethyl anion

    Crestoni, Maria Elisa; Chiavarino, Barbara [Dipartimento di Chimica e Tecnologie del Farmaco, Universita di Roma ' La Sapienza' , P. le A. Moro 5, I-00185 Roma (Italy); Lemaire, Joel; Maitre, Philippe [Universite Paris Sud, Laboratoire de Chimie Physique - UMR8000 CNRS, Faculte des Sciences - Batiment 350, 91405 Orsay Cedex (France); Fornarini, Simonetta, E-mail: simonetta.fornarini@uniroma1.it [Dipartimento di Chimica e Tecnologie del Farmaco, Universita di Roma ' La Sapienza' , P. le A. Moro 5, I-00185 Roma (Italy)

    2012-04-04

    Highlights: Black-Right-Pointing-Pointer C{sub 2}F{sub 5}{sup -} ions are formed by dissociative electron capture in perfluoropropane. Black-Right-Pointing-Pointer Both their reactivity towards neutrals and IRMPD spectroscopy are investigated. Black-Right-Pointing-Pointer The sampled C{sub 2}F{sub 5}{sup -} ions are best described as covalently bound pentafluoroethyl anions. - Abstract: The first IR spectrum of a perfluorinated carbanion has been obtained in the gas phase by IRMPD spectroscopy. Quantum chemical calculations at the MP2/cc-pVTZ level were performed yielding the optimized geometries and IR spectra for a covalently bound C{sub 2}F{sub 5}{sup -} species and for conceivable loosely bound F{sup -}(C{sub 2}F{sub 4}) complexes. Both the computational results and the IR characterization point to a covalent structure for the assayed species in agreement with the reactivity pattern displayed with selected neutrals.

  6. Fourier Transform Infrared Spectroscopy: Part II. Advantages of FT-IR.

    Perkins, W. D.

    1987-01-01

    This is Part II in a series on Fourier transform infrared spectroscopy (FT-IR). Described are various advantages of FT-IR spectroscopy including energy advantages, wavenumber accuracy, constant resolution, polarization effects, and stepping at grating changes. (RH)

  7. Ultradeep Spectroscopy with the Spitzer^1 IRS^2

    Teplitz, H. I.; Desai, V.; Armus, L.; Chary, R.; Colbert, J. W.; Frayer, D. T.; Pope, A.; Blain, A.; Spoon, H.; Charmandaris, V.; Scott, D.; Antonucci, S.

    2008-03-01

    Mid-IR spectroscopy has detected the signatures of star-formation (PAH emission) in high redshift (z>1) ultra- and hyper-luminous infrared galaxies. However, the study of the dominant population of IR-luminous galaxies (10^{11} - 10^{12} Lsun at 1SL-1 and LL-2, respectively, and 12 hours for LL-1. We also present the spectra of two serendipitous sources. We detect strong PAH emission in four targets. We compare the spectra to those of local galaxies observed by the IRS. The z=1.09 source appears to be a typical, star-formation dominated LIRG, while the z=2.69 source is a composite source with strong star formation and a prominent AGN. The AGN component dominates the IRAC colors of this source, obscuring the 1.6 micron ``bump.'' Such sources would be excluded from IRAC surveys for starbursts which might then underestimate the star formation density.

  8. IR Spectroscopy and Photo-Chemistry of Extraterrestrial Ices

    Bernstein, Max P.; Mastrapa, Rachel; Elsila, Jamie; Sandford, Scott

    2005-01-01

    Dense molecular clouds from which planetary systems form and the outer Solar System are both cold environments dominated by ices. Infrared (IR) spectroscopy is used to probe these ices, but the IR absorptions of molecules depend on the conditions. As a result appropriate lab data is needed to correctly fit spectra of extraterrestrial ices. Such fits have shown that most of these ices are composed primarily of H2O, but also contain 1-10 percent of other simple molecules such as CO2, CO, CH4, & NH3;. We shall present near IR spectra of ice mixtures of relevance to icy outer Solar System bodies and show that they still hold surprises, such as the Cheshire cat-like CO2 (2v3) overtone near 2.134 micrometers (4685 cm-1) that is absent from spectra of pure CO2 but present in H2O-CO2 mixtures.

  9. Laser Spark Formamide Decomposition Studied by FT-IR Spectroscopy

    Ferus, Martin; Kubelík, Petr; Civiš, Svatopluk

    2011-01-01

    Roč. 115, č. 44 (2011), s. 12132-12141. ISSN 1089-5639 R&D Projects: GA AV ČR IAA400400705; GA AV ČR IAAX00100903; GA ČR GAP208/10/2302 Institutional research plan: CEZ:AV0Z40400503 Keywords : FT-IR spectroscopy * high-power laser * induced dielectric-breakdown Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  10. Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates

    Leon Swisher, Christine; Koelsch, Bertram; Sukumar, Subramianam; Sriram, Renuka; Santos, Romelyn Delos; Wang, Zhen Jane; Kurhanewicz, John; Vigneron, Daniel; Larson, Peder

    2015-08-01

    In this work, we present a new ultrafast method for acquiring dynamic 2D EXchange SpectroscopY (EXSY) within a single acquisition. This technique reconstructs two-dimensional EXSY spectra from one-dimensional spectra based on the phase accrual during echo times. The Ultrafast-EXSY acquisition overcomes long acquisition times typically needed to acquire 2D NMR data by utilizing sparsity and phase dependence to dramatically undersample in the indirect time dimension. This allows for the acquisition of the 2D spectrum within a single shot. We have validated this method in simulations and hyperpolarized enzyme assay experiments separating the dehydration of pyruvate and lactate-to-pyruvate conversion. In a renal cell carcinoma cell (RCC) line, bidirectional exchange was observed. This new technique revealed decreased conversion of lactate-to-pyruvate with high expression of monocarboxylate transporter 4 (MCT4), known to correlate with aggressive cancer phenotypes. We also showed feasibility of this technique in vivo in a RCC model where bidirectional exchange was observed for pyruvate-lactate, pyruvate-alanine, and pyruvate-hydrate and were resolved in time. Broadly, the technique is well suited to investigate the dynamics of multiple exchange pathways and applicable to hyperpolarized substrates where chemical exchange has shown great promise across a range of disciplines.

  11. Electron spectroscopy of rubber and resin-based composites containing 2D carbon

    Composite materials with 2D carbon (graphene and/or single wall carbon nanotubes) are very promising due to their extraordinary electrical and mechanical properties. Graphene and natural rubber composites, which may be used for the gaskets or sealants, were prepared by ultrasonically assisted latex-mixing exfoliation and in-situ reduction process, with two vulcanization approaches: roll-mixing and hot-pressing. Also the resin-based composites, filled with micro-particles of Ag and graphene or carbon nanotubes, have been studied. The standards for the compositional characterization of these materials still are not established. In addition to the mostly used techniques, such as Raman spectroscopy and electron microscopy, also Auger electron spectroscopy can be employed for the identification of graphene. In this study, the shape of C KVV peak, excited by electron beam and X-ray photons, has been investigated in different composite materials containing graphene and carbon nanotubes. A spectroscopic method for 2D carbon recognition, based on the Dx parameter which is determined from C KVV signal excited by X-ray photons, was proposed and verified. Even a small content of graphene in different types of composites was sufficient for this recognition due to the dominating presence of graphene on the surface of composites. - Highlights: • Chemical composition of the rubber composites was determined by XPS. • Auger spectrum of carbon was used for graphene identification in composites. • Small content of graphene was sufficient for its recognition from the D parameter

  12. Electron spectroscopy of rubber and resin-based composites containing 2D carbon

    Kaciulis, S., E-mail: saulius.kaciulis@ismn.cnr.it [Institute for the Study of Nanostructured Materials, ISMN-CNR, P.O. Box 10, Monterotondo Stazione, 00015 Roma (Italy); Mezzi, A.; Balijepalli, S.K. [Institute for the Study of Nanostructured Materials, ISMN-CNR, P.O. Box 10, Monterotondo Stazione, 00015 Roma (Italy); Lavorgna, M. [Institute of Polymers, Composites and Biomaterials, IPCB-CNR, P.le Fermi, 80055 Napoli (Italy); Xia, H.S. [State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu, 610065 Sichuan (China)

    2015-04-30

    Composite materials with 2D carbon (graphene and/or single wall carbon nanotubes) are very promising due to their extraordinary electrical and mechanical properties. Graphene and natural rubber composites, which may be used for the gaskets or sealants, were prepared by ultrasonically assisted latex-mixing exfoliation and in-situ reduction process, with two vulcanization approaches: roll-mixing and hot-pressing. Also the resin-based composites, filled with micro-particles of Ag and graphene or carbon nanotubes, have been studied. The standards for the compositional characterization of these materials still are not established. In addition to the mostly used techniques, such as Raman spectroscopy and electron microscopy, also Auger electron spectroscopy can be employed for the identification of graphene. In this study, the shape of C KVV peak, excited by electron beam and X-ray photons, has been investigated in different composite materials containing graphene and carbon nanotubes. A spectroscopic method for 2D carbon recognition, based on the D{sub x} parameter which is determined from C KVV signal excited by X-ray photons, was proposed and verified. Even a small content of graphene in different types of composites was sufficient for this recognition due to the dominating presence of graphene on the surface of composites. - Highlights: • Chemical composition of the rubber composites was determined by XPS. • Auger spectrum of carbon was used for graphene identification in composites. • Small content of graphene was sufficient for its recognition from the D parameter.

  13. Broadband 2D Electronic Spectroscopy Reveals Coupling Between Dark 1Bu- State of Carotenoid and Qx State of Bacteriochlorophyll

    Scholes Gregory D.

    2013-03-01

    Full Text Available The study of LH2 protein of purple bacteria by broadband 2D electronic spectroscopy is presented. The dark 1Bu- carotenoid state is directly observed in 2D spectra and its role in carotenoid-bacteriochlorophyll interaction is discussed.

  14. Two-Dimensional Correlation Spectroscopy in Analyzing the Concentration-Dependent IR Spectra of Urea Aqueous Solution

    The folding studies conducted over a wide range of water/urea mixtures show that the unfolding effectiveness of urea depends on its concentration. Despite many literature data on the studies of use as a denaturating agent, the detailed mechanism of urea-water interaction is still an unsolved problem. Therefore in this study, I have focused on monitoring of the association process in course of the increase of urea concentration. The concentration dependent IR spectra of urea aqueous solution are analyzed by means of two-dimensional (2D) correlation spectroscopy. Generalized 2D correlation spectroscopy has become one of standard analytical techniques to interpret spectral data sets obtained during the observation of a system under some external perturbation. For IR measurements, deuterated C13-urea solutions with different concentrations (0.5, 1.0, 2.5, 3.0 M, etc.) were prepared in phosphate buffer (pH 6.6) solution prepared with D2O

  15. 2D-Spectroscopy of Two SBS Galaxies with Star Formation Regions

    Hakopian, Susanna

    2007-08-01

    About 500 SBS-galaxies in the selected fields were classified using a scheme, adapted to slit spectroscopic data obtained for them. Continuing the investigation of these objects as the members of subclasses of objects with nuclear and starforming activity, we are using 2D - spectroscopy, allowing to extend in understanding of the details of morphology, dynamic and kinematic processes and physical nature, by which the differences and similarities in subclasses are caused. This work presents a detailed study of two starforming galaxies in different stages of activity, both consisting of HII-regions, SBS 1202+583 and SBS 1533+574. Observations have been carried out with multipupil spectrographs VAGR at 2.6m and MPFS at 6m telescopes.

  16. 3D OPTICAL AND IR SPECTROSCOPY OF EXCEPTIONAL HII GALAXIES

    E. Telles

    2009-01-01

    Full Text Available In this contribution I will very brie y summarize some recent results obtained applying 3D spectroscopy to observations of the well known HII galaxy II Zw 40, both in the optical and near-IR. I have studied the distribution of the dust in the starburst region, the velocity and velocity dispersion, and the geometry of the molecular hydrogen and ionized gas. I found a clear correlation between the component of the ISM and the velocity eld suggesting that the latter has a fundamental role in de ning the modes of the star formation process.

  17. Accelerated 2D magnetic resonance spectroscopy of single spins using matrix completion

    Scheuer, Jochen; Stark, Alexander; Kost, Matthias; Plenio, Martin B.; Naydenov, Boris; Jelezko, Fedor

    2015-12-01

    Two dimensional nuclear magnetic resonance (NMR) spectroscopy is one of the major tools for analysing the chemical structure of organic molecules and proteins. Despite its power, this technique requires long measurement times, which, particularly in the recently emerging diamond based single molecule NMR, limits its application to stable samples. Here we demonstrate a method which allows to obtain the spectrum by collecting only a small fraction of the experimental data. Our method is based on matrix completion which can recover the full spectral information from randomly sampled data points. We confirm experimentally the applicability of this technique by performing two dimensional electron spin echo envelope modulation (ESEEM) experiments on a two spin system consisting of a single nitrogen vacancy (NV) centre in diamond coupled to a single 13C nuclear spin. The signal to noise ratio of the recovered 2D spectrum is compared to the Fourier transform of randomly subsampled data, where we observe a strong suppression of the noise when the matrix completion algorithm is applied. We show that the peaks in the spectrum can be obtained with only 10% of the total number of the data points. We believe that our results reported here can find an application in all types of two dimensional spectroscopy, as long as the measured matrices have a low rank.

  18. Structural Characterization of Lignins Isolated from Caragana sinica Using FT-IR and NMR Spectroscopy

    XIAOLing-ping; SHIZheng-jun; XUFeng; SUN Run-cang; Amar Kmohanty

    2011-01-01

    In order to efficiently explore and use woody biomass,six lignin fractions were isolated from dewaxed Caragana sinica via successive extraction with organic.solvents and alkaline solutions.The lignin structures were characterized by Fourier transform infrared spectroscopy (FT-IR) and 1D and 2D Nuclear Magnetic Resonance (NMR).FT-IR spectra revealed that the “core” of the lignin structure did not significantly change during the treatment under the conditions given.The results of 1 H and 13C NMR demonstrated that the lignin fraction L2,isolated with 70% ethanol containing 1% NaOH,was mainly composed of β-O-4 ether bonds together with G and S units and trace p-hydroxyphenyl unit.Based on the 2D HSQC NMR spectrum,the ethanol organosolv lignin fraction L1,extracted with 70% ethanol,presents a predominance of β-O-4' arylether linkages (61% of total side chains),and a low abundance of condensed carbon-carbon linked structures (such as β-β',β-1',and β-5') and a lower S/G ratio.Furthermore,a small percentage (ca.9%) of the linkage side chain was found to be acylated at the γ-carbon.

  19. Rapid authentication of different ages of tissue-cultured and wild Dendrobium huoshanense as well as wild Dendrobium henanense using FTIR and 2D-COS IR

    Chen, Nai-Dong; Chen, Nai-Fu; Li, Jun; Cao, Cai-Yun; Wang, Jin-Mei

    2015-12-01

    The accumulating of pharmaceutical chemicals in medicinal plants would greatly be affected by their ages and establishing a fast quality-identification method to evaluate the similarity of medicinal herbs at different cultivated ages is a critical step for assurance of quality and safety in the TCM industry. In this work, tri-step IR macro-fingerprinting and 2D-COS IR spectrum techniques combined with statistical pattern recognition were applied for discrimination and similarity evaluation of different ages of tissue-cultured and wild Dendrobium huoshanense C. Z. Tang et S. J. Cheng as well as Dendrobium henanense J.L.Lu et L.X Gao. Both tissue-cultured and wild D. huoshanense were easily differentiated from D. henanense by FTIR and SD-IR spectra, while it's quite difficult to discriminate different cultivated years of the three investigated Dendrobiums. In 2D-COS IR spectra, 1-5 auto-peaks with different indensity and positions were located in the region 1160-1030 cm-1 of the twelve Dendrobium samples and thus could be used to identify Dendrobium samples at different ages. Principle component analysis (PCA) of synchronous 2D-COS data showed that the twelve samples were effectively identified and evaluated. The results indicated that the tri-step infrared macro-fingerprinting combined with PCA method was suitable to differentiate the cultivated ages of Dendrobiums with species and orgins rapidly and nondestructively.

  20. Investigating the Hydration of CM2 meteorites by IR spectroscopy

    Góbi, S; Beck, P; Quirico, E; Schmidt, B

    2014-01-01

    Chondritic meteorites are of great interest since they are one of the most ancient remnants of the early solar system. Some of them, like the carbonaceous CM meteorites experienced aqueous alteration thus their olivine content transformed more or less into hydrated silicates such as phyllosilicates. These hydrated CM2 meteorites have been investigated in KBr pellets by means of Fourier transform infrared (FT-IR) spectroscopy. In our focus of interest was to study the 3 and 10 $\\mu$m (3000 and 1000 cm$^{-1}$, the O$-$H and silicate streching) bands of several CM2 chondrites. By investigating these signals the water content and the extent of hydration can be determined. In order to achieve this, development of a new pellet production method was essential. This technique facilitates the elimination of adsorbed water coming from the surrounding environment, which would complicate correct interpretation of the results.

  1. Study of the deuterated albumin by FT-IR spectroscopy

    The albumin is a protein from the soluble or corpuscular protein class, which exists in cells, in dissolved state or in form of a hydrated gel. Proteins are essential constituents beside water, inorganic salts, lipids, carbon hydrates, vitamins, enzymes. The albumin is also a protein soluble in water and in diluted electrolyte solutions (acids, bases and salts). The investigation of the vibration isotopic effect has a great importance both for the diatomic molecules and for the polyatomic molecules. This paper is the first from a series of works which are intended to study the physico-chemical properties of the deuterated albumin and of the albumin solutions in heavy water by an isotopic exchange method. To put in evidence H-D exchange, the FT-IR spectroscopy is used when the deuterated albumin has different layer thickness. It is also of interest to elucidate the isotopic exchange between the hydrogen and oxygen atoms in bovine serum albumin macromolecules. (authors)

  2. Differentiation of Leishmania species by FT-IR spectroscopy

    Aguiar, Josafá C.; Mittmann, Josane; Ferreira, Isabelle; Ferreira-Strixino, Juliana; Raniero, Leandro

    2015-05-01

    Leishmaniasis is a parasitic infectious disease caused by protozoa that belong to the genus Leishmania. It is transmitted by the bite of an infected female Sand fly. The disease is endemic in 88 countries Desjeux (2001) [1] (16 developed countries and 72 developing countries) on four continents. In Brazil, epidemiological data show the disease is present in all Brazilian regions, with the highest incidences in the North and Northeast. There are several methods used to diagnose leishmaniasis, but these procedures have many limitations, are time consuming, have low sensitivity, and are expensive. In this context, Fourier Transform Infrared Spectroscopy (FT-IR) analysis has the potential to provide rapid results and may be adapted for a clinical test with high sensitivity and specificity. In this work, FT-IR was used as a tool to investigate the promastigotes of Leishmaniaamazonensis, Leishmaniachagasi, and Leishmaniamajor species. The spectra were analyzed by cluster analysis and deconvolution procedure base on spectra second derivatives. Results: cluster analysis found four specific regions that are able to identify the Leishmania species. The dendrogram representation clearly indicates the heterogeneity among Leishmania species. The band deconvolution done by the curve fitting in these regions quantitatively differentiated the polysaccharides, amide III, phospholipids, proteins, and nucleic acids. L. chagasi and L. major showed a greater biochemistry similarity and have three bands that were not registered in L. amazonensis. The L. amazonensis presented three specific bands that were not recorded in the other two species. It is evident that the FT-IR method is an indispensable tool to discriminate these parasites. The high sensitivity and specificity of this technique opens up the possibilities for further studies about characterization of other microorganisms.

  3. Fourier transformation IR spectroscopy of rare earth hydrides and manganates

    The publication describes IR optical investigations of rare earth hybrids and manganates. Both of these material systems have a pronounced interaction with light in the IR spectral region and are therefore well suited for Fourier transformation IR spectroscopy. Especially the spectra of the La1-xCaxMnO3 films contain many structures that derive both from the investigated film and the substrate. Quantitative information on the properties of the material system is obtained by separating the optical properties of LCMO from the substrate by means of adaptation using a multilayer formalism. The temperature dependence of the IR spectra was investigated down to the low-temperature range. Splitting and frequency shifts of the phonon modes were quantified, and the sensitive influence of the oxygen concentration of the samples on their optical properties was demonstrated. As representatives of the class of rare earth hybrids, various aspects of the material systems NdH2, EuH2 and YHx were investigated in thin film samples grown on substrates by means of molecular beam epitaxy. Detailed RHEED and Auger electron spectroscopy investigations provided information on the growth process, crystalline structure and chemical composition of the samples. By using a buffer layer between the rare earth metals and the palladium protective layer which is necessary with Nd and Eu, the minimum thickness of the Pd layer could be reduced about by half. The structural changes resulting from hydrogen loading are investigated by means of Raman measurements of the Nd hydride. The raman-active phonons that were observed for the first time by this method are strongly dependent on the crystal structure, i.e. the various phases are identified as a function of the hydrogen concentration. With the aid of the isotope effect, the origin of the phonons observed in the IR reflection and transmission spectra can be attributed to hydrogen oscillations. Evaluation of the spectra by multilayer formalism provides

  4. Acid epimerization of 20-keto pregnane glycosides is determined by 2D-NMR spectroscopy.

    García, Víctor P

    2011-05-01

    Carbohydrates influence many essential biological events such as apoptosis, differentiation, tumor metastasis, cancer, neurobiology, immunology, development, host-pathogen interactions, diabetes, signal transduction, protein folding, and many other contexts. We now report on the structure determination of pregnane glycosides isolated from the aerial parts of Ceropegia fusca Bolle (Asclepiadaceae). The observation of cicatrizant, vulnerary and cytostatic activities in some humans and animals of Ceropegia fusca Bolle, a species endemic to the Canary Islands, encouraged us to begin a pharmacological study to determine their exact therapeutic properties. High resolution (1)H-NMR spectra of pregnane glycosides very often display well-resolved signals that can be used as starting points in several selective NMR experiments to study scalar (J coupling), and dipolar (NOE) interactions. ROESY is especially suited for molecules such that ωτ(c) ~ 1, where τ(c) are the motional correlation times and ω is the angular frequency. In these cases the NOE is nearly zero, while the rotating-frame Overhauser effect spectroscopy (ROESY) is always positive and increases monotonically for increasing values of τ(c). The ROESY shows dipolar interactions cross peaks even in medium-sized molecules which are helpful in unambiguous assignment of all the interglycosidic linkages. Selective excitation was carried out using a double pulsed-field gradient spin-echo sequence (DPFGSE) in which 180° Gaussian pulses are sandwiched between sine shaped z-gradients. Scalar interactions were studied by homonuclear DPFGSE-COSY and DPFGSE-TOCSY experiments, while DPFGSE-ROESY was used to monitor the spatial environment of the selectively excited proton. Dipolar interactions between nuclei close in space can be detected by the 1D GROESY experiment, which is a one-dimensional counterpart of the 2D ROESY method. The C-12 and C-17 configurations were determined by ROESY experiments. PMID:21431831

  5. Acid epimerization of 20-keto pregnane glycosides is determined by 2D-NMR spectroscopy

    Carbohydrates influence many essential biological events such as apoptosis, differentiation, tumor metastasis, cancer, neurobiology, immunology, development, host-pathogen interactions, diabetes, signal transduction, protein folding, and many other contexts. We now report on the structure determination of pregnane glycosides isolated from the aerial parts of Ceropegia fusca Bolle (Asclepiadaceae). The observation of cicatrizant, vulnerary and cytostatic activities in some humans and animals of Ceropegia fusca Bolle, a species endemic to the Canary Islands, encouraged us to begin a pharmacological study to determine their exact therapeutic properties. High resolution 1H-NMR spectra of pregnane glycosides very often display well-resolved signals that can be used as starting points in several selective NMR experiments to study scalar (J coupling), and dipolar (NOE) interactions. ROESY is especially suited for molecules such that ωτc ∼ 1, where τc are the motional correlation times and ω is the angular frequency. In these cases the NOE is nearly zero, while the rotating-frame Overhauser effect spectroscopy (ROESY) is always positive and increases monotonically for increasing values of τc. The ROESY shows dipolar interactions cross peaks even in medium-sized molecules which are helpful in unambiguous assignment of all the interglycosidic linkages. Selective excitation was carried out using a double pulsed-field gradient spin-echo sequence (DPFGSE) in which 180° Gaussian pulses are sandwiched between sine shaped z-gradients. Scalar interactions were studied by homonuclear DPFGSE-COSY and DPFGSE-TOCSY experiments, while DPFGSE-ROESY was used to monitor the spatial environment of the selectively excited proton. Dipolar interactions between nuclei close in space can be detected by the 1D GROESY experiment, which is a one-dimensional counterpart of the 2D ROESY method. The C-12 and C-17 configurations were determined by ROESY experiments.

  6. Acid epimerization of 20-keto pregnane glycosides is determined by 2D-NMR spectroscopy

    Garcia, Victor P., E-mail: vpergarw@gobiernodecanarias.org [Instituto de Productos Naturales de Canarias, Departamento de Quimica de Productos Naturales y Biotecnologia (Spain)

    2011-05-15

    Carbohydrates influence many essential biological events such as apoptosis, differentiation, tumor metastasis, cancer, neurobiology, immunology, development, host-pathogen interactions, diabetes, signal transduction, protein folding, and many other contexts. We now report on the structure determination of pregnane glycosides isolated from the aerial parts of Ceropegia fusca Bolle (Asclepiadaceae). The observation of cicatrizant, vulnerary and cytostatic activities in some humans and animals of Ceropegia fusca Bolle, a species endemic to the Canary Islands, encouraged us to begin a pharmacological study to determine their exact therapeutic properties. High resolution {sup 1}H-NMR spectra of pregnane glycosides very often display well-resolved signals that can be used as starting points in several selective NMR experiments to study scalar (J coupling), and dipolar (NOE) interactions. ROESY is especially suited for molecules such that {omega}{tau}{sub c} {approx} 1, where {tau}{sub c} are the motional correlation times and {omega} is the angular frequency. In these cases the NOE is nearly zero, while the rotating-frame Overhauser effect spectroscopy (ROESY) is always positive and increases monotonically for increasing values of {tau}{sub c}. The ROESY shows dipolar interactions cross peaks even in medium-sized molecules which are helpful in unambiguous assignment of all the interglycosidic linkages. Selective excitation was carried out using a double pulsed-field gradient spin-echo sequence (DPFGSE) in which 180 Degree-Sign Gaussian pulses are sandwiched between sine shaped z-gradients. Scalar interactions were studied by homonuclear DPFGSE-COSY and DPFGSE-TOCSY experiments, while DPFGSE-ROESY was used to monitor the spatial environment of the selectively excited proton. Dipolar interactions between nuclei close in space can be detected by the 1D GROESY experiment, which is a one-dimensional counterpart of the 2D ROESY method. The C-12 and C-17 configurations were

  7. Impedance- and IR-spectroscopy on sputtered borate glasses

    Ion-conducting oxide glasses are considered as components of thin film batteries. In our study, glass films of the compositions xLi2O.(1-x)B2O3 with x=0.15, 0.20, 0.25, 0.30, and 0.35 are prepared by ion beam sputtering in a thickness range between 100 and 1000 nm. TEM cross section investigations show a homogeneous, amorphous structure of the films, while the correspondence of their chemical composition with the glass targets is proved by EELS analysis. The specific dc-conductivity of the glass films is determined by temperature-dependent impedance spectroscopy and found to be up to three orders of magnitude higher compared to the conductivity of the corresponding bulk glasses prepared from the melt. This conductivity increase is explained by a modification of the network structure of the thin glass films. The concentration of the Non-Bridging Oxygen atoms of the network is assumed to be increased by the sputter process. This increase is expected to be the main reason for the observed conductivity enhancement. IR-spectroscopy is used to determine the content of the Non-Bridging Oxygen atoms of the network, to correlate structural and electrical properties of the thin film glasses

  8. Structure of a model salt bridge in solution investigated with 2D-​IR spectroscopy

    A. Huerta-Viga; S.R. Domingos; S. Amirjalayer; S. Woutersen

    2013-01-01

    Salt bridges are known to be important for the stability of protein conformation, but up to now it has been difficult to study their geometry in soln. Here we characterize the spatial structure of a model salt bridge between guanidinium (Gdm+) and acetate (Ac-​) using two-​dimensional vibrational (2

  9. Nanomechanical IR Spectroscopy for the fast analysis of picogram samples of engineered nanomaterials

    Andersen, Alina Joukainen; Ek, Pramod Kumar; Andresen, Thomas Lars;

    2014-01-01

    The proliferation of engineered nanomaterials (ENMs), e.g. in nanomedicine, demands for novel sensitive techniques allowing for the analysis of minute samples. We present nanoelectromechanical system-based IR spectroscopy (NEMS-IR) of picograms of polymeric micelles. The micelles are nebulized with......, compared to 2 days for analysis by ATR-FT-IR. NEMS-IR constitutes a promising technique for the fast analysis of ENMs....

  10. Stereochemistry of 16a-Hydroxyfriedelin and 3-Oxo-16-methylfriedel-16-ene Established by 2D NMR Spectroscopy

    Vagner Fernandes Knupp

    2009-02-01

    Full Text Available Friedelin (1, 3b-friedelinol (2, 28-hydroxyfriedelin (3, 16a-hydroxyfriedelin (4, 30-hydroxyfriedelin (5 and 16a,28-dihydroxyfriedelin (6 were isolated through fractionation of the hexane extract obtained from branches of Salacia elliptica. After a week in CDCl3 solution, 16a-hydroxyfriedelin (4 reacted turning into 3-oxo-16-methylfriedel-16-ene (7. This is the first report of a dehydration followed by a Nametkin rearrangement of a pentacyclic triterpene in CDCl3 solution occurring in the NMR tube. These seven pentacyclic triterpenes was identified through NMR spectroscopy and the stereochemistry of compound 4 and 7 was established by 2D NMR (NOESY spectroscopy and mass spectrometry (GC-MS. It is also the first time that all the 13C-NMR and 2D NMR spectral data are reported for compounds 4 and 7.

  11. In vivo 1D and 2D correlation MR spectroscopy of the soleus muscle at 7T

    Ramadan, Saadallah; Ratai, Eva-Maria; Wald, Lawrence L.; Mountford, Carolyn E.

    2010-05-01

    AimThis study aims to (1) undertake and analyse 1D and 2D MR correlation spectroscopy from human soleus muscle in vivo at 7T, and (2) determine T1 and T2 relaxation time constants at 7T field strength due to their importance in sequence design and spectral quantitation. MethodSix healthy, male volunteers were consented and scanned on a 7T whole-body scanner (Siemens AG, Erlangen, Germany). Experiments were undertaken using a 28 cm diameter detunable birdcage coil for signal excitation and an 8.5 cm diameter surface coil for signal reception. The relaxation time constants, T1 and T2 were recorded using a STEAM sequence, using the 'progressive saturation' method for the T1 and multiple echo times for T2. The 2D L-Correlated SpectroscopY (L-COSY) method was employed with 64 increments (0.4 ms increment size) and eight averages per scan, with a total time of 17 min. ResultsT1 and T2 values for the metabolites of interest were determined. The L-COSY spectra obtained from the soleus muscle provided information on lipid content and chemical structure not available, in vivo, at lower field strengths. All molecular fragments within multiple lipid compartments were chemically shifted by 0.20-0.26 ppm at this field strength. 1D and 2D L-COSY spectra were assigned and proton connectivities were confirmed with the 2D method. ConclusionIn vivo 1D and 2D spectroscopic examination of muscle can be successfully recorded at 7T and is now available to assess lipid alterations as well as other metabolites present with disease. T1 and T2 values were also determined in soleus muscle of male healthy volunteers.

  12. Recovering the Fermi surface with 2D-ACAR spectroscopy in samples with defects

    When two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) experiments are performed in metals containing defects, conventional analysis in which the measured momentum distribution is folded back into the first Brillouin zone is rendered ineffective due to the contribution from positrons annihilating from the defect. However, by working with the radial anisotropy of the spectrum, it is shown that an image of the Fermi surface can be recovered since the defect contribution is essentially isotropic.

  13. Recovering the Fermi surface with 2D-ACAR spectroscopy in samples with defects

    Dugdale, S. B.; Laverock, J.

    2014-04-01

    When two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) experiments are performed in metals containing defects, conventional analysis in which the measured momentum distribution is folded back into the first Brillouin zone is rendered ineffective due to the contribution from positrons annihilating from the defect. However, by working with the radial anisotropy of the spectrum, it is shown that an image of the Fermi surface can be recovered since the defect contribution is essentially isotropic.

  14. A new sequence for shaped voxel spectroscopy in the human brain using 2D spatially selective excitation and parallel transmission.

    Waxmann, Patrick; Mekle, Ralf; Schubert, Florian; Brühl, Rüdiger; Kuehne, Andre; Lindel, Tomasz D; Seifert, Frank; Speck, Oliver; Ittermann, Bernd

    2016-08-01

    Spatially selective excitation in two dimensions (2D-SSE) utilizing parallel transmission was applied as a means to acquire signal from voxels adapted to the anatomy of interest for in vivo (1) H MR spectroscopy. A novel method to select spectroscopy voxels with arbitrary shapes in two dimensions was investigated. An on-off scheme with an adiabatic slice selective inversion pulse preceding a 2D-SSE pulse together with a segmented inward spiral excitation k-space trajectory enabled rapid free induction decay acquisitions. Performance of the sequence was evaluated in simulations, phantom experiments, and in vivo measurements at 3 T. High spatial fidelity of the excitation profile was achieved for different target shapes and with little off-resonance deterioration. Metabolite concentrations in human brain determined with the new sequence were quantified with Cramér-Rao lower bounds less than 20%. They were in the physiological range and did not deviate systematically from results acquired with a conventional SPECIAL sequence. In conclusion, a new approach for shaped voxel MRS in the human brain is presented, which complements existing sequences. Simulations show that 2D-SSE pulses yield reduced chemical shift artifact when compared with conventional localization methods. Copyright © 2016 John Wiley & Sons, Ltd. PMID:27254102

  15. 2D-correlation analysis applied to in situ and operando Mossbauer spectroscopy

    Aldon, Laurent; Perea, Alexis

    2011-01-01

    In this paper we propose a new way for Mossbauer data treatment when numerous experimental spectra are recorded in operando conditions depending on a perturbation. In our example, the perturabation is the Li amount extracted from a positive electrode material LiFe(0.75)Mn(0.25)PO(4). In other cases perturbation could be the recording temperature, the pressure or kinetic parameter or even time for isothermal experiments. From analysis of both synchronous and asynchronous 2D-correlation spectra...

  16. XAFS data acquisition with 2D-detectors: Transmission mode XAFS and grazing incidence EXAFS spectroscopy

    Lützenkirchen-Hecht, D.; Gasse, J.-C.; Bögel, R.; Wagner, R.; Frahm, R.

    2016-05-01

    XAFS-experiments in transmission and reflection modes have been performed using a Pilatus 100K pixel detector. Transmission mode XAFS spectra from a Co metal foil and Co3O4 were recorded to evaluate the data quality offered by this 2D-detector. Furthermore, the pixel detector was also used to measure reflection mode grazing incidence EXAFS data. Using different regions of interest in the collected scattering patterns, we will show that the diffuse scattering can be separated for the different contributing surfaces and interfaces, allowing simultaneous investigations of surfaces and buried interfaces within multi-layered samples.

  17. Infrared spectroscopy of radio-luminous OH/IR stars

    Jones, Terry Jay; Hyland, A. R.; Fix, John D.; Cobb, Michael L.

    1988-01-01

    Low-resolution 1.5-2.5-micron spectra for 21 radio-luminous OH/IR stars are presented. These spectra divide into two broad classes. Those with very strong water-vapor absorption closely resemble the spectra of classical Mira variables and are classified Type VM. Those with weaker water-vapor absorption, but still showing strong CO absorption, resemble the spectra of true core-burning supergiants and are classified Type SG. Comparison of the classification of 30 radio-luminous OH/IR stars with their Delta(V)s and luminosities suggests this classification is a good indicator of the intrinsic nature of the underlying star. There is some evidence, however, that some true supergiants (massive main-sequence progenitors) develop the pulsation properties and photospheric characteristics of the Mira-like OH/IR stars when they become optically obscured OH/IR stars.

  18. 2D optical photon echo spectroscopy of a self-assembled quantum dot

    Fingerhut, Benjamin P.; Mukamel, Shaul [Department of Chemistry, University of California, Irvine, California, 92697-2025 (United States); Richter, Marten [Department of Chemistry, University of California, Irvine, California, 92697-2025 (United States); Institut fuer Theoretische Physik, Nichtlineare Optik und Quantenelektronik, Technische Universitaet Berlin, Hardenbergstr. 36, 10623, Berlin (Germany); Luo, Jun-Wei [National Renewable Energy Laboratory, Golden, Colorado, 80401 (United States); Zunger, Alex [University of Colorado, Boulder, Colorado, 80309 (United States)

    2013-02-15

    Simulations of two dimensional coherent photon echo (2D-PE) spectra of self-assembled InAs/GaAs quantum dots (QD) in different charged states are presented revealing the coupling between the individual mono-exciton X{sup q} transitions and contributions of bi-excitons XX{sup q}. The information about the XX{sup q} states is crucial for various application scenarios of QDs, like e.g. highly efficient solar cells. The simulations rely on a microscopic description of the electronic structure by high-level atomistic many-body pseudopotential calculations. It is shown that asymmetric diagonal peak shapes and double cross-peaks are the result of XX{sup q} state contributions to the PE signal by analyzing the contributions of the individual pathways excited state emission, ground state bleach and excited state absorption. The results show that from the detuned X{sup q} and XX{sup q} contributions the bi-exciton binding energies of the XX{sup q} manifold are revealed in 2D-PE signals. (copyright 2012 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Inertial solvation in femtosecond 2D spectra

    Hybl, John; Albrecht Ferro, Allison; Farrow, Darcie; Jonas, David

    2001-03-01

    We have used 2D Fourier transform spectroscopy to investigate polar solvation. 2D spectroscopy can reveal molecular lineshapes beneath ensemble averaged spectra and freeze molecular motions to give an undistorted picture of the microscopic dynamics of polar solvation. The transition from "inhomogeneous" to "homogeneous" 2D spectra is governed by both vibrational relaxation and solvent motion. Therefore, the time dependence of the 2D spectrum directly reflects the total response of the solvent-solute system. IR144, a cyanine dye with a dipole moment change upon electronic excitation, was used to probe inertial solvation in methanol and propylene carbonate. Since the static Stokes' shift of IR144 in each of these solvents is similar, differences in the 2D spectra result from solvation dynamics. Initial results indicate that the larger propylene carbonate responds more slowly than methanol, but appear to be inconsistent with rotational estimates of the inertial response. To disentangle intra-molecular vibrations from solvent motion, the 2D spectra of IR144 will be compared to the time-dependent 2D spectra of the structurally related nonpolar cyanine dye HDITCP.

  20. 2D-correlation analysis applied to in situ and operando Moessbauer spectroscopy

    Aldon, Laurent; Perea, Alexis [ICGM/AIME (UMR 5253 CNRS), CC 15-02, Universite Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5 (France)

    2011-02-01

    In this paper we propose a new way for Moessbauer data treatment when numerous experimental spectra are recorded in operando conditions depending on a perturbation. In our example, the perturbation is the Li amount extracted from a positive electrode material LiFe{sub 0.75}Mn{sub 0.25}PO{sub 4}. In other cases perturbation could be the recording temperature, the pressure or kinetic parameter or even time for isothermal experiments. From analysis of both synchronous and asynchronous 2D-correlation spectra, we can focus our attention on the intensity variations at some specific positions deduced from cross-peaks. This analytical method is very powerful when overlap between absorption lines is observed. This is typically the case when Fe{sup 2+}/Fe{sup 3+} contributions are simultaneously present in a Moessbauer spectrum at lower velocities. (author)

  1. 2D spectroscopy of galaxies with star formation regions. Study of SBS 1533+574

    Hakopian, S. A.; Balayan, S. K.; Dodonov, S. N.; Movsessian, T. A.

    2006-10-01

    A preliminary analysis is given of 2D spectroscopic data on the galaxy SBS 1533+574(AB) obtained using the multipupil spectrographs on the 2.6-m telescope at the BAO (VAGR) and the 6-m telescope at the SAO (MPFS). The two components of the galaxy are star formation regions in different stages. The component SBS 1533+574B is known to be a BCDG. The plots of the intensity distribution of the radiation in the recombination lines of hydrogen and the forbidden lines of gases with a low degree of ionization obtained here make it possible to compare the basic characteristics of the HII-zones and the surrounding shell. The velocity distribution over the field of the galaxy is indicative of a common rotation of the system and of an intrinsic rotation of the components which is more distinct for component B.

  2. [Analysis of streamer properties and emission spectroscopy of 2-D OH distribution of pulsed corona discharge].

    Zhao, Lei; Gao, Xiang; Luo, Zhong-Yang; Xuan, Jian-Yong; Jiang, Jian-Ping; Cen, Ke-Fa

    2011-11-01

    Streamer plays a key role in the process of OH radical generation. The propagation of primary and secondary streamers of positive wire-plate pulsed corona discharge was observed using a short gate ICCD in air environment. The influence of the applied voltage on the properties was investigated. It was shown that the primary streamer propagation velocity, electric coverage and length of secondary streamer increased significantly with increasing the applied voltage. Then 2-D OH distribution was investigated by the emission spectrum. With the analysis of the OH emission spectra, the distribution of OH radicals showed a trend of decreasing from the wire electrode to its circumambience. Compared with the streamer propagation trace, the authors found that OH radical distribution and streamer are in the same area. Both OH radical concentration and the intensity of streamer decreased when far away from the wire electrode. PMID:22242481

  3. FT-IR spectroscopy characterization of schwannoma: a case study

    Ferreira, Isabelle; Neto, Lazaro P. M.; das Chagas, Maurilio José; Carvalho, Luís. Felipe C. S.; dos Santos, Laurita; Ribas, Marcelo; Loddi, Vinicius; Martin, Airton A.

    2016-03-01

    Schwannoma are rare benign neural neoplasia. The clinical diagnosis could be improved if novel optical techniques are performed. Among these techniques, FT-IR is one of the currently techniques which has been applied for samples discrimination using biochemical information with minimum sample preparation. In this work, we report a case of a schwannoma in the cervical region. A histological examination described a benign process. An immunohistochemically examination demonstrated positivity to anti-S100 protein antibody, indicating a diagnosis of schwannoma. The aim of this analysis was to characterize FT-IR spectrum of the neoplastic and normal tissue in the fingerprint (1000-1800 cm-1) and high wavenumber region (2800-3600 cm-1). The IR spectra were collect from tumor tissue and normal nerve samples by a FT-IR spectrophotometer (Spotlight Perkin Elmer 400, USA) with 64 scans, and resolution of 4 cm-1. A total of twenty spectra were recorded (10 from schwannoma and 10 from nerve). Multivariate Analysis was used to classify the data. Through average and standard deviation analysis we observed that the main spectral change occurs at ≍1600 cm-1 (amide I) and ≍1400 cm-1 (amide III) in the fingerprint region, and in CH2/CH3 protein-lipids and OH-water vibrations for the high wavenumber region. In conclusion, FT-IR could be used as a technique for schwannoma analysis helping to establish specific diagnostic.

  4. Supercontinuum based mid-IR imaging spectroscopy for cancer detection

    Bang, Ole; Møller, Uffe Visbech; Kubat, Irnis;

    2014-01-01

    -power laser diodes, quantum cascade lasers and synchrotron radiation, have precluded mid-IR applications where the spatial coherence, broad bandwidth, high brightness and portability of a supercontinuum laser are all required. In an international collaboration in the EU project MINERVA [minerva......-project.eu] DTU Fotonik has now demonstrated the first optical fiber based broadband so-called supercontinuum light souce, which covers 1.4-13.3 μm and thereby most of the molecular fingerprint region [1]. This ultra-fast light source is the basic component in the mid-IR camera developed in MINERVA for early...

  5. 2-D spectroscopy and modeling of the biconical ionized gas in NGC 4388

    Ciroi, S.; Contini, M.; Rafanelli, P.; Richter, G. M.

    2003-01-01

    We present recent results from spectroscopic data and modeling of the biconical ionized gas in the Seyfert-2 galaxy NGC 4388. A field of ~2.6 x 2.4 kpc centered on the nucleus has been observed by means of the modern technique of integral field spectroscopy. The analysis of more than two hundred spectra allowed to study the physical characteristics of the gas in the surroundings of the active nucleus. The South-West ionization cone, revealed by the [O III]5007/H-beta excitation map, shows hig...

  6. Determination of Dihydrobenzoacridinone Structures by NMR, IR, and UV Spectroscopy and Mass Spectrometry

    Kozlov, N. G.; Zhiharko, Yu. D.; Skakovsky, E. D.; Baranovsky, A. V.; Ogorodnikova, M. M.; Basalaeva, L. I.

    2016-01-01

    Condensation of 2-naphthylamine, aromatic aldehydes, and dimedone was found to produce 9,10-dihydrobenzo[a] acridin-11-one derivatives according to PMR, 13C NMR, and IR spectroscopy and mass spectrometry. Correlation spectroscopy showed that the carbonyl in the synthesized dihydrobenzoacridinone derivatives was located on C11.

  7. 2-D analysis of Ge implanted SiO2 surfaces by laser-induced breakdown spectroscopy

    2-D elemental distribution of Ge in silicon oxide substrates with differing implantation doses of between 3 x 1016 cm-2 and 1.5 x 1017 cm-2 has been investigated by Laser-Induced Breakdown Spectroscopy (LIBS). Spectral emission intensity has been optimized with respect to time, crater size, ablation depth and laser energy. Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM) coupled with Energy-Dispersive X-Ray Spectroscopy (EDX) have been utilized to obtain crater depth, morphology and elemental composition of the sample material, respectively. LIBS spectral data revealed the possibility of performing 2-D distribution analysis of Ge atoms in silicon oxide substrate. EDX analysis results confirmed that LIBS is capable to detect Ge atoms at concentrations lower than 0.2% (atomic). LIBS as a fast semi-quantitative analysis method with 50 μm lateral and 800 nm depth resolution has been evaluated. Results illustrate the potential use of LIBS for rapid, on-line assessment of the quality of advanced technology materials during the manufacturing process

  8. (13)C NMR assignments of regenerated cellulose from solid-state 2D NMR spectroscopy.

    Idström, Alexander; Schantz, Staffan; Sundberg, Johan; Chmelka, Bradley F; Gatenholm, Paul; Nordstierna, Lars

    2016-10-20

    From the assignment of the solid-state (13)C NMR signals in the C4 region, distinct types of crystalline cellulose, cellulose at crystalline surfaces, and disordered cellulose can be identified and quantified. For regenerated cellulose, complete (13)C assignments of the other carbon regions have not previously been attainable, due to signal overlap. In this study, two-dimensional (2D) NMR correlation methods were used to resolve and assign (13)C signals for all carbon atoms in regenerated cellulose. (13)C-enriched bacterial nanocellulose was biosynthesized, dissolved, and coagulated as highly crystalline cellulose II. Specifically, four distinct (13)C signals were observed corresponding to conformationally different anhydroglucose units: two signals assigned to crystalline moieties and two signals assigned to non-crystalline species. The C1, C4 and C6 regions for cellulose II were fully examined by global spectral deconvolution, which yielded qualitative trends of the relative populations of the different cellulose moieties, as a function of wetting and drying treatments. PMID:27474592

  9. Performance improvements in temperature reconstructions of 2-D tunable diode laser absorption spectroscopy (TDLAS)

    Choi, Doo-Won; Jeon, Min-Gyu; Cho, Gyeong-Rae; Kamimoto, Takahiro; Deguchi, Yoshihiro; Doh, Deog-Hee

    2016-02-01

    Performance improvement was attained in data reconstructions of 2-dimensional tunable diode laser absorption spectroscopy (TDLAS). Multiplicative Algebraic Reconstruction Technique (MART) algorithm was adopted for data reconstruction. The data obtained in an experiment for the measurement of temperature and concentration fields of gas flows were used. The measurement theory is based upon the Beer-Lambert law, and the measurement system consists of a tunable laser, collimators, detectors, and an analyzer. Methane was used as a fuel for combustion with air in the Bunsen-type burner. The data used for the reconstruction are from the optical signals of 8-laser beams passed on a cross-section of the methane flame. The performances of MART algorithm in data reconstruction were validated and compared with those obtained by Algebraic Reconstruction Technique (ART) algorithm.

  10. Ultradeep Spitzer IRS Spectroscopy in the GOODS Southern Field

    Teplitz, H. I.; Armus, L.; Chary, R.; Colbert, J. W.; Frayer, D.; Desai, V.; Blain, A.; Spoon, H.; Charmandaris, V.; Pope, A.; Scott, D.

    2005-12-01

    We present the deepest spectra taken to date by the Infrared Spectrometer (IRS) on the Spitzer Space Telescope. We targeted two faint ( ˜ 0.15 mJy) sources in the Southern GOODS field, at z=1.09 and z=2.69, as likely star-forming galaxies. Spectra of the lower redshift target were taken in 8-21 micron range (short-low first order and long-low second order), while the higher redshift target was observed from 21-37 microns (long-low first order). Observing times were 3 and 9 hours on-source for SL-1 and LL-2, respectively, and 12 hours for LL-1. We detect strong PAH emission in both targets. We compare the spectra to those of local galaxies observed by the IRS.

  11. The performance of 2D array detectors for light sheet based fluorescence correlation spectroscopy.

    Singh, Anand Pratap; Krieger, Jan Wolfgang; Buchholz, Jan; Charbon, Edoardo; Langowski, Jörg; Wohland, Thorsten

    2013-04-01

    Single plane illumination microscopy based fluorescence correlation spectroscopy (SPIM-FCS) is a new method for imaging FCS in 3D samples, providing diffusion coefficients, transport, flow velocities and concentrations in an imaging mode. SPIM-FCS records correlation functions over a whole plane in a sample, which requires array detectors for recording the fluorescence signal. Several types of image sensors are suitable for FCS. They differ in properties such as effective area per pixel, quantum efficiency, noise level and read-out speed. Here we compare the performance of several low light array detectors based on three different technologies: (1) Single-photon avalanche diode (SPAD) arrays, (2) passive-pixel electron multiplying charge coupled device (EMCCD) and (3) active-pixel scientific-grade complementary metal oxide semiconductor cameras (sCMOS). We discuss the influence of the detector characteristics on the effective FCS observation volume, and demonstrate that light sheet based SPIM-FCS provides absolute diffusion coefficients. This is verified by parallel measurements with confocal FCS, single particle tracking (SPT), and the determination of concentration gradients in space and time. While EMCCD cameras have a temporal resolution in the millisecond range, sCMOS cameras and SPAD arrays can extend the time resolution of SPIM-FCS down to 10 μs or lower. PMID:23571955

  12. Positron spectroscopy of 2D materials using an advanced high intensity positron beam

    McDonald, A.; Chirayath, V.; Lim, Z.; Gladen, R.; Chrysler, M.; Fairchild, A.; Koymen, A.; Weiss, A.

    An advanced high intensity variable energy positron beam(~1eV to 20keV) has been designed, tested and utilized for the first coincidence Doppler broadening (CDB) measurements on 6-8 layers graphene on polycrystalline Cu sample. The system is capable of simultaneous Positron annihilation induced Auger electron Spectroscopy (PAES) and CDB measurements giving it unparalleled sensitivity to chemical structure at external surfaces, interfaces and internal pore surfaces. The system has a 3m flight path up to a micro channel plate (MCP) for the Auger electrons emitted from the sample. This gives a superior energy resolution for PAES. A solid rare gas(Neon) moderator was used for the generation of the monoenergetic positron beam. The positrons were successfully transported to the sample chamber using axial magnetic field generated with a series of Helmholtz coils. We will discuss the PAES and coincidence Doppler broadening measurements on graphene -Cu sample and present an analysis of the gamma spectra which indicates that a fraction of the positrons implanted at energies 7-60eV can become trapped at the graphene/metal interface. This work was supported by NSF Grant No. DMR 1508719 and DMR 1338130.

  13. Spectroscopy of 175Ir and 177Ir and deformation effects in odd iridium nuclei

    Excited states in 175Ir and 177Ir have been identified using (heavy ion, pxn) reactions and γ-ray spectroscopic techniques. Rotational bands based on intrinsic states arising from the odd-proton parents, were established to high spin except for the 5/2+[402] bands. Only the h9/2 bands show sharp alignment gains compatible with alignment of the i13/2 proton bands can be attributed, at least qualitatively, to a much larger deformation. The complex alignment gains observed in the h11/2 bands in these and other iridium isotopes in the range 173-181Ir are consistent with the effects of mixing with a deformed intruder (equivalently, a low-spin shape change). This conjecture is tested against the in-band decay properties using a three-band model. Examination of the band structure suggests a significant gamma deformation at very low spin, before the change to a more deformed configuration occurs. 31 refs., 6 tabs., 14 figs

  14. Spectroscopy of 175Ir and 177Ir and deformation effects in odd iridium nuclei

    Excited states in 175Ir and 177Ir have been identified using (heavy-ion, pxn) reactions and γ-ray spectroscopic techniques. Rotational bands based on intrinsic states arising from the odd-proton parents, h9/2, h11/2, i13/2 and d5/2 were established to high-spin except for the 5/2+[402] bands. Only the h9/2 bands show sharp alignment gains compatible with alignment of (i13/2)2 neutrons. The smooth apparent alignments of the i13/2 proton bands can be attributed, at least qualitatively, to a much larger deformation. The complex alignment gains observed in the h11/2 bands in these and other iridium isotopes in the range 173-181Ir are consistent with the effects of mixing with a deformed intruder (equivalently, a low-spin shape change). This conjecture is tested against the in-band decay properties using a three-band model. Examination of the band structure suggests a significant gamma deformation at very low spin, before the change to a more deformed configuration occurs. (orig.)

  15. Combined analysis of C-18 unsaturated fatty acids using natural abundance deuterium 2D NMR spectroscopy in chiral oriented solvents.

    Lesot, Philippe; Baillif, Vincent; Billault, Isabelle

    2008-04-15

    The quantitative determination of isotopic (2H/1H)i ratios at natural abundance using the SNIF-NMR protocol is a well-known method for understanding the enzymatic biosynthesis of metabolites. However, this approach is not always successful for analyzing large solutes and, specifically, is inadequate for prochiral molecules such as complete essential unsaturated fatty acids. To overcome these analytical limitations, we use the natural abundance deuterium 2D NMR (NAD 2D NMR) spectroscopy on solutes embedded in polypeptide chiral liquid crystals. This approach, recently explored for measuring (2H/1H)i ratios of small analytes (Lesot, P.; Aroulanda, C.; Billault, I. Anal. Chem. 2004, 76, 2827-2835), is a powerful way to separate the 2H signals of all nonequivalent enantioisotopomers on the basis both of the 2H quadrupolar interactions and of the 2H chemical shift. Two significant advances over our previous work are presented here and allow the complete isotopic analysis of four mono- and polyunsaturated fatty acid methyl esters: methyl oleate (1), methyl linoleate (2), methyl linolenate (3), and methyl vernoleate (4). The first consists of using NMR spectrometers operating at higher magnetic field strength (14.1 T) and equipped with a selective cryoprobe optimized for deuterium nuclei. The second is the development of Q-COSY Fz 2D NMR experiments able to produce phased 2H 2D maps after a double Fourier transformation. This combination of modern hardware and efficient NMR sequences provides a unique tool to analyze the (2H/1H)i ratios of large prochiral molecules (C-18) dissolved in organic solutions of poly(gamma-benzyl-L-glutamate) and requires smaller amounts of solute than previous study on fatty acids. For each compound (1-4), all 2H quadrupolar doublets visible in the 2D spectra have been assigned on the basis of 2H chemical shifts, isotopic data obtained from isotropic quantitative NAD NMR, and by an interspectral comparison of the anisotropic NAD spectra of four

  16. Far-field infrared super-resolution microscopy using picosecond time-resolved transient fluorescence detected IR spectroscopy

    Sakai, Makoto; Kawashima, Yasutake; Takeda, Akihiro; Ohmori, Tsutomu; Fujii, Masaaki

    2007-05-01

    A new far-field infrared super-resolution microscopy combining laser fluorescence microscope and picosecond time-resolved transient fluorescence detected IR (TFD-IR) spectroscopy is proposed. TFD-IR spectroscopy is a kind of IR-visible/UV double resonance spectroscopy, and detects IR transitions by the transient fluorescence due to electronic transition originating from vibrationally excited level populated by IR light. IR images of rhodamine-6G solution and of fluorescent beads were clearly observed by monitoring the transient fluorescence. Super-resolution twice higher than the diffraction limit for IR light was achieved. The IR spectrum due to the transient fluorescence was also measured from spatial domains smaller than the diffraction limit.

  17. Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations

    Brzozowski, K.; Stawikowski, M.; Ślusarz, R.; Sikorska, E.; Lesner, A.; Łęgowska, A.; Rolka, K.

    2015-11-01

    Trypsin inhibitor SFTI-1 is the smallest and the most potent among BBI inhibitors. It is also an interesting object for SAR studies since it is cyclic 14 amino acid molecule which additionally contains disulfide bridge. We showed that elimination of head-to-tail cycliztion did not influence its activity. Moreover peptoid monomers of Nlys and Nphe introduced in the substrate specificity P1 position of monocyclic SFTI-1 preserved trypsin and chymotripsin inhibitory activity respectively and made P1-P1‧ bond proteolytically stable. These findings motivated us to perform conformational analysis of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy and molecular dynamics calculations. Obtained structure occurred to be in a good agreement with published structures for wild-type SFTI-1, its monocyclic analog with disulfide bridge only as well as one containing Nlys peptoid monomer in P1 position.

  18. Nanomechanical IR spectroscopy for fast analysis of liquid-dispersed engineered nanomaterials

    Andersen, Alina Joukainen; Yamada, Shoko; Ek, Pramod Kumar;

    2016-01-01

    The proliferated use of engineered nanomaterials (ENMs), e.g. in nanomedicine, calls for novel techniques allowing for fast and sensitive analysis of minute samples. Here we present nanomechanical IR spectroscopy (NAM-IR) for chemical analysis of picograms of ENMs. ENMs are nebulized directly from...... obtained by recording this detuning of the resonator over a range of IR wavelengths. Results recorded using NAM-IR agree well with corresponding results obtained through ATR-FTIR, and remarkably, measurement including sample preparation takes only a few minutes, compared to ∼2 days sample preparation for...... ATR-FTIR. Resonator dimensions play an important role in NAM-IR, a relationship which will be elaborated here....

  19. Photoisomerization and structural dynamics of two nitrosylruthenium complexes: a joint study by NMR and nonlinear IR spectroscopies.

    Wang, Jianru; Yang, Fan; Zhao, Yan; Yu, Pengyun; Qiao, Xiaoyan; Wang, Jianping; Wang, Hongfei

    2014-11-21

    In this work, the photoisomerization and structural dynamics of two isomeric nitrosylruthenium(ii) complexes [Ru(OAc)(2cqn)2NO] (H2cqn = 2-chloro-8-quinolinol) in CDCl3 and DMSO are examined using NMR and IR spectroscopic methods. The two N atoms in the 2cqn ligand are in trans position in the synthesized cis-1 isomer, while they are in cis position in the cis-2 isomer. Kinetics monitored by NMR spectroscopy shows that the rate constant of photoisomerization from cis-2 to cis-1 isomer depends on the wavelength of irradiation and solvent polarity; it proceeds faster on irradiating near the absorption peak in the UV-Vis region, and also in more polar solvents (DMSO). Density functional theory computation indicates that the peculiarity of [Ru(ii)-NO(+)] group affects the structure and reactivity of the nitrosylruthenium complexes. Using the nitrosyl stretching (νNO) to be vibrational probe, the structural dynamics and structural distributions of the cis-1 and cis-2 isomers are examined by steady-state linear infrared and ultrafast two-dimensional infrared (2D IR) spectroscopies. The structural and photochemical aspects of the observed spectroscopic parameters are discussed in terms of solute-solvent interactions for the two nitrosylruthenium complexes. PMID:25285659

  20. Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

    Enriquez, Miriam M.; Zhang, Cheng; Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Akhtar, Parveen; Garab, Győző; Lambrev, Petar H., E-mail: lambrev@brc.hu [Institute of Plant Biology, Biological Research Centre, Hungarian Academy of Sciences, P.O. Box 521, H-6701 Szeged (Hungary)

    2015-06-07

    The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Q{sub y} band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysis of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.

  1. Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

    The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Qy band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysis of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state

  2. Composition of the Martian aerosols through near-IR spectroscopy

    Erard, Stephane; Cerroni, Priscilla; Coradini, Angioletta

    1993-01-01

    Near-infrared spectroscopy is a powerful technique to study the composition of planetary surfaces, as the main minerals exhibit absorption bands in this spectral range. It gave important information on the mineralogy and petrology of Mars in the past twenty years although in this case it is well known that a large fraction of light is scattered by the airborne particles before reaching the surface. The measured signal is thus the sum of two different contributions that should be studied separately: One from the surface and one from the aerosols that depends on their density, size distribution and composition. Data from the ISM imaging spectrometer are used here to derive the aerosols spectrum. They consist in sets of spectra (from 0.76 to 3.16 microns) of approximately 3000 pixels approximately 25x25 sq km in size. The resulting spectrum exhibits both water-ice and clay mineral features superimposed on a scattering continuum.

  3. Detection of starch adulteration in onion powder by FT-NIR and FT-IR spectroscopy

    Adulteration of onion powder with cornstarch was identified by Fourier transform near-infrared (FT-NIR) and Fourier transform infrared (FT-IR) spectroscopy. The reflectance spectra of 180 pure and adulterated samples (1–35 wt% starch) were collected and preprocessed to generate calibration and predi...

  4. Structure Determination of Unknown Organic Liquids Using NMR and IR Spectroscopy: A General Chemistry Laboratory

    Pavel, John T.; Hyde, Erin C.; Bruch, Martha D.

    2012-01-01

    This experiment introduced general chemistry students to the basic concepts of organic structures and to the power of spectroscopic methods for structure determination. Students employed a combination of IR and NMR spectroscopy to perform de novo structure determination of unknown alcohols, without being provided with a list of possible…

  5. Solid Acid-Catalyzed Cellulose Hydrolysis Monitored by In Situ ATR-IR Spectroscopy

    Zakzeski, J.; Grisel, R.J.H.; Smit, A.T.; Weckhuysen, B.M.

    2012-01-01

    The solid acid-catalyzed hydrolysis of cellulose was studied under elevated temperatures and autogenous pressures using in situ ATR-IR spectroscopy. Standards of cellulose and pure reaction products, which include glucose, fructose, hydroxymethylfurfural (HMF), levulinic acid (LA), formic acid, and

  6. Monitoring lipase-catalyzed interesterification for bulky fats modification with FT-IR/NIR spectroscopy

    Chang, Tinghong; Lai, Xuxin; Zhang, Hong;

    2005-01-01

    This work demonstrates the application of FT-IR and FT-NIR spectroscopy to monitor the enzymatic interesterification process for bulky fat modification. The reaction was conducted between palm stearin and coconut oil (70/30, w/w) with the catalysis of Lipozyme TL IM at 70°C in a batch reactor...

  7. Preparation of Phenolized Calcium Lignosulfonate andCharacterization of the Reaction by IR Spectroscopy

    2001-01-01

    A kind of calcium lignosulfonate was phenolized by phenol with sulfuric acid as catalyst. The calcium lignosulfonate and its phenolized derivatives were characterized by infrared spectroscopy. It is proved that the extent and type of the phenolizing reaction can be deduced from the IR spectra of the calcium lignosulfonate and its phenolized derivatives.

  8. Analysis of NMR spectra of sugar chains of glycolipids by multiple relayed COSY and 2D homonuclear Hartman-Hahn spectroscopy

    The authors applied multiple relayed COSY and 2D homonuclear Hartman-Hahn spectroscopy to globoside, a glycolipid purified from human red blood cells. The subspectra corresponding to individual sugar components were extracted even from overlapping proton resonances by taking the cross sections of 2D spectra parallel to the F2 axis at anomeric proton resonances, so that unambiguous assignments of sugar proton resonances were accomplished. (Auth.)

  9. Tunable diffractive filters for robust NIR and IR spectroscopy

    Three different types of specialized spectrometers have been implemented. These sensors are well suited for gas detection or other industrial applications where long-term stability is a key requirement. These sensors are based on tunable diffractive filters that were developed in the past and that we have now adapted to fit into the presented spectrometers, each of them developed to perform a dedicated measurement. The diffractive filters share the common feature that a single surface hologram integrates the functions of lenses, beam splitters and spectral filters. In order to perform a compensated measurement, it is possible to switch between several filter functions, which can be done without the need for complicated or precise mechanical control. These features make it possible for the spectrometers to be made robust against long-term drift, which eliminates the need for frequent recalibration and maintenance. In addition, the simplicity of the sensor assembly makes the sensors well suited for a wide range of applications; the requirement is either a low production cost or robustness to harsh industrial environment. The sensors are or have been industrialized, with application mainly for gas spectroscopy. Results in terms of sensitivity and long-term drift were obtained in the field and are presented. (paper)

  10. Analysis of 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions.

    Ikeda, Tatsushi; Ito, Hironobu; Tanimura, Yoshitaka

    2015-06-01

    We explore and describe the roles of inter-molecular vibrations employing a Brownian oscillator (BO) model with linear-linear (LL) and square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman spectra obtained by means of molecular dynamics (MD) simulations. In addition to linear infrared absorption (1D IR), we calculated 2D Raman-THz-THz, THz-Raman-THz, and THz-THz-Raman signals for liquid formamide, water, and methanol using an equilibrium non-equilibrium hybrid MD simulation. The calculated 1D IR and 2D THz-Raman signals are compared with results obtained from the LL+SL BO model applied through use of hierarchal Fokker-Planck equations with non-perturbative and non-Markovian noise. We find that all of the qualitative features of the 2D profiles of the signals obtained from the MD simulations are reproduced with the LL+SL BO model, indicating that this model captures the essential features of the inter-molecular motion. We analyze the fitted 2D profiles in terms of anharmonicity, nonlinear polarizability, and dephasing time. The origins of the echo peaks of the librational motion and the elongated peaks parallel to the probe direction are elucidated using optical Liouville paths. PMID:26049441

  11. Analyzing 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions

    Ikeda, Tatsushi; Tanimura, Yoshitaka

    2015-01-01

    We explore and describe the roles of inter-molecular vibrations in terms of a Brownian oscillator (BO) model with linear-linear (LL) and square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman spectra obtained by means of molecular dynamics (MD) simulations. In addition to linear absorption (1D IR), we calculate 2D Raman-THz-THz, THz-Raman-THz, and THz-THz-Raman signals for liquid formamide, water, and methanol using an equilibrium non-equilibrium hybrid MD simulation. The calculated 1D IR and 2D THz-Raman signals are then accounted by the LL+SL BO model with the use of the hierarchal Fokker-Planck equations for a non-perturbative and non-Markovian noise. All of the characteristic 2D profiles of the simulated signals are reproduced using the LL+SL BO model, indicating that the present model captures the essential features of the inter-molecular motion. We analyze the fitted the 2D profiles in terms of anharmonicity, nonlinear polarizability, and dephasing time. The ...

  12. Preliminary Discrimination of Cheese Adulteration by FT-IR Spectroscopy

    Lucian Cuibus

    2014-11-01

    Full Text Available The present work describes a preliminary study to compare some traditional Romanian cheeses and adulterated cheeses using Attenuated Total Reflectance-Fourier transform infrared spectroscopy (ATR-FTIR. For PLS model calibration (6 concentration levels and validation (5 concentration levels sets were prepared from commercial Dalia Cheese from different manufacturers by spiking it with palm oil at concentrations ranging 2-50 % and 5-40 %, respectively. Fifteen Dalia Cheese were evaluated as external set. The spectra of each sample, after homogenization, were acquired in triplicate using a FTIR Shimatsu Prestige 21 Spectrophotometer, with a horizontal diamond ATR accessory in the MIR region 4000-600 cm-1. Statistical methods as PLS were applied using MVC1 routines written for Matlab R2010a. As first step the optimal condition for PLS model were obtained using cross-validation on the Calibration set. Spectral region in 3873-652 cm-1, and 3 PLS-factors were stated as the best conditions and showed an R2 value of 0.9338 and a relative error in the calibration of 17.2%. Then validation set was evaluated, obtaining good recovery rates (108% and acceptable dispersion of the data (20%. The curve of actual vs. predicted values shows slope near to 1 and origin close to 0, with an R2 of 0.9695. When the external sample set was evaluated, samples F19, F21, F22 and F24, showed detectable levels of palm fats. The results proved that FTIR-PLS is a reliable non-destructive technique for a rapid quantification the level of adulteration in cheese.  The spectroscopic methods could assist the quality control authority, traders and the producers to discriminate the adulterated cheeses with palm oil.

  13. Investigation of Catalytic NOx, reduction with transient techniques, isotopic exchange and FT-IR spectroscopy

    Emissions from vehicles are suppressed by catalytic conversion, i.e. total oxidation of carbon monoxide and hydrocarbons and reduction of nitrogen oxides. The on-going demand for lower emissions requires more detailed knowledge about the catalytic reaction mechanisms and kinetics on the level of elementary steps, especially because of the mutual interactions in the complex reaction mixture. The reaction mechanisms for the abatement of nitrogen oxides (NOx) are of particular interest, since they are environmentally very unfriendly compounds. Transient experimental techniques can be used as a tool to understand the reaction mechanisms and to develop mathematical models allowing simulation and optimisation of the behaviour of three-way catalyst converters. In chemical kinetics, isotope-labelled reactants are frequently employed to follow reaction pathways and to determine reaction mechanisms. The kinetics and mechanisms of the catalytic reduction of nitrogen oxide (NO) by hydrogen as well as self-decomposition of NO and N2O were studied over alumina based palladium and rhodium-alumina monoliths. In addition, NO reduction with H2 and D2, isotope exchange of hydrogen atoms in water, ammonia and hydrogen with deuterium, as well as adsorption of ammonia and water on the Pd-monolith were studied with transient experiments. Transient step-response experiments, isotopic jumping techniques, steady- state isotopic-transient analysis, temperature programmed desorption (TPD) and Fourier-transformed infrared spectroscopy (FT-IR) were used as experimental techniques. The catalysts were characterised by carbon monoxide chemisorption, nitrogen physisorption and X-ray photoelectron spectroscopy (XPS). Nitrogen, nitrous oxide, ammonia, and water were detected as reaction products in NO reduction by hydrogen. The transient and FT-IR experiments yielded information about the surface reaction mechanisms. The dissociation of NO on the catalyst surface is the crucial step, dominating the

  14. Remote Thermal IR Spectroscopy of our Solar System

    Kostiuk, Theodor; Hewagama, Tilak; Goldstein, Jeffrey; Livengood, Timothy; Fast, Kelly

    1999-01-01

    Indirect methods to detect extrasolar planets have been successful in identifying a number of stars with companion planets. No direct detection of an extrasolar planet has yet been reported. Spectroscopy in the thermal infrared region provides a potentially powerful approach to detection and characterization of planets and planetary systems. We can use knowledge of our own solar system, its planets and their atmospheres to model spectral characteristics of planets around other stars. Spectra derived from modeling our own solar system seen from an extrasolar perspective can be used to constrain detection strategies, identification of planetary class (terrestrial vs. gaseous) and retrieval of chemical, thermal and dynamical information. Emission from planets in our solar system peaks in the thermal infrared region, approximately 10 - 30 microns, substantially displaced from the maximum of the much brighter solar emission in the visible near 0.5 microns. This fact provides a relatively good contrast ratio to discriminate between stellar (solar) and planetary emission and optimize the delectability of planetary spectra. Important molecular constituents in planetary atmospheres have rotational-vibrational spectra in the thermal infrared region. Spectra from these molecules have been well characterized in the laboratory and studied in the atmospheres of solar system planets from ground-based and space platforms. The best example of such measurements are the studies with Fourier transform spectrometers, the Infrared Interferometer Spectrometers (IRIS), from spacecraft: Earth observed from NIMBUS 8, Mars observed from Mariner 9, and the outer planets observed from Voyager spacecraft. An Earth-like planet is characterized by atmospheric spectra of ozone, carbon dioxide, and water. Terrestrial planets have oxidizing atmospheres which are easily distinguished from reducing atmospheres of gaseous giant planets which lack oxygen-bearing species and are characterized by spectra

  15. Monitoring lipase-catalyzed interesterification for bulky fats modification with FT-IR/NIR spectroscopy

    Chang, Tinghong; Lai, Xuxin; Zhang, Hong;

    2005-01-01

    least squares (PLS) regression. High correlations (r > 0.96) were obtained from cross validations of the data estimated by FT-IR, FT-NIRand above-mentioned conventional analytical methods, except for correlations (r = 0.90-0,95) between FT-IR and SFC profiles. Overall, FT-NIR spectroscopy coupled with...... transmission mode measured at 70 °C had the highest correlations which also had the most close conditions to the sampled products in the process, indicating a big potential to implement as online control for monitoring enzymatic interesterification process....

  16. Dual-Comb Spectroscopy based on Mid-IR Quantum-Cascade-Lasers Frequency-combs

    Full text: Optical frequency combs act as rulers in the frequency domain and have revolutionised many fields such as high-resolution spectroscopy. To wide their applications, realizing a compact mid-IR spectrometer using frequency combs is of paramount importance, as the fundamental roto-vibrational bands of most light molecules lie on this spectral region. We have recently demonstrated a mid-IR, all-solid-state frequency comb based on a quantum cascade laser. Here a compact dual-comb spectrometer is realised. The dual-comb spectrometer covers 60 cm-1 with individual tooth linewidth of 150 kHz by using mid-IR QCL based frequency combs centered at 1430. (author)

  17. Analysis of biological and chemical compounds by remote spectroscopy using IR TeX glass fibers

    Le Foulgoc, Karine; Le Neindre, Lydia; Guimond, Yann; Ma, Hong Li; Zhang, Xhang H.; Lucas, Jacques

    1995-09-01

    The TeX glasses are attracting much attention as materials for low loss mid-IR optical fibers and are consequently good candidates for thermal imaging, laser power delivery, and more recently remote sensing. The TeX glass fiber, transmitting in a wide optical window, has a minimum attenuation in the 9-10 micrometers region. Fibers with an attenuation of less than 0.5 dB/m have been repeatly obtained. These fibers are coated with a UV curable or thermal plastic, in order to improve their mechanical properites. The IR remote spectroscopy using TeX fibers is one of the most promising applications. This technology allows to perform in situ, real-time, and on-line analysis of chemical and biological compounds. The study of industrial processes such as fermentations has been performed by this method, based on the use of these IR TeX fibers.

  18. Supramolecular structure of diolein and stearyl alcohol characterised by IR spectroscopy and theoretical modeling

    Andrushchenko, Valery; Pohle, W.; Gauger, D. R.; Bouř, Petr

    Coimbra : -, 2011. [European Conference on the Spectroscopy of Biological Molecules /14./. 29.08.2011-03.09.2011, Coimbra] R&D Projects: GA ČR GAP208/10/0559; GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant ostatní: AV ČR(CZ) M200550902 Institutional research plan: CEZ:AV0Z40550506 Keywords : amphiphiles * supramolecular assemblies * IR spectroscopy * quantum chemistry spectra simulations * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry

  19. DME Dissociation Reaction on Platinum Electrode Surface : A Quantitative Kinetic Analysis by In Situ IR Spectroscopy

    Zhang, Yi; Tong, Yujin; Lu, Leilei; Osawa, Masatoshi; Ye, Shen

    2010-01-01

    The kinetics of electrocatalytic dissociation reaction of dimethyl ether (DME) on a platinum (Pt) polycrystalline electrode in an acidic solution yielding carbon monoxide (CO) has been quantitatively analyzed by in situ IR spectroscopy in the potential region between 100 and 500 mV (vs reversible hydrogen electrode). A two-step consecutive reaction model, an initial dehydrogenation step followed by a CO formation step, is proposed for the dissociation process of the DME molecule. The mechanis...

  20. Breath air measurement using wide-band frequency tuning IR laser photo-acoustic spectroscopy

    Kistenev, Yury V.; Borisov, Alexey V.; Kuzmin, Dmitry A.; Bulanova, Anna A.; Boyko, Andrey A.; Kostyukova, Nadezhda Y.; Karapuzikov, Alexey A.

    2016-03-01

    The results of measuring of biomarkers in breath air of patients with broncho-pulmonary diseases using wide-band frequency tuning IR laser photo-acoustic spectroscopy and the methods of data mining are presented. We will discuss experimental equipment and various methods of intellectual analysis of the experimental spectra in context of above task. The work was carried out with partial financial support of the FCPIR contract No 14.578.21.0082 (ID RFMEFI57814X0082).

  1. IR double-resonance spectroscopy applied to the 4-aminophenol(H2O)1 cluster

    Gerhards, M.; Unterberg, C.

    2001-04-01

    The IR double-resonance techniques IR/R2PI (infrared/resonant 2-photon ionization), IR/PIRI (infrared-photo-induced Rydberg ionization) and IR-photodissociation spectroscopy are valuable tools to investigate structure, vibrations, and dynamical processes of neutral and ionic hydrogen-bonded clusters containing aromatic molecules. In this paper we report on the application of the IR double-resonance techniques to determine the NH and OH stretching vibrations of 4-aminophenol and 4-aminophenol(H2O)1, both in the neutral (S0) and ionic (D0) ground state. All vibrational frequencies obtained for 4-aminophenol and the cluster are compared with the values obtained from ab initio and DFT calculations. In the S0 state, a trans-linear arrangement of 4-aminophenol(H2O)1 is obtained containing an O-H..O hydrogen bond. In the D0 state an overlay of two spectra can be observed resulting from the trans-linear structure and a second structure which contains a N-H..O hydrogen bond. The observation of these two structures within the ion is an interesting example of a rearrangement reaction in the ionic state.

  2. Potential of mid IR spectroscopy in the rapid label free identification of skin malignancies

    Kastl, Lena; Kemper, Björn; Lloyd, Gavin R.; Nallala, Jayakrupakar; Stone, Nick; Naranjo, Valery; Penaranda, Francisco; Schnekenburger, Jürgen

    2016-03-01

    The rapid inspection of suspicious skin lesions for pathological cell types is the objective of optical point of care diagnostics technologies. A marker free fast diagnosis of skin malignancies would overcome the limitations of the current gold standard surgical biopsy. The time consuming and costly biopsy procedure requires the inspection of each sample by a trained pathologist, which limits the analysis of potentially malignant lesions. Optical technologies like RAMAN or infrared spectroscopy, which provide both, localization and chemical information, can be used to differentiate malignant from healthy tissue by the analysis of multi cell structures and cell type specific spectra. We here report the application of midIR spectroscopy towards fast and reliable skin diagnostics. Within the European research project MINERVA we developed standardized in vitro skin systems with increasing complexity, from single skin cell types as fibroblasts, keratinocytes and melanoma cells, to mixtures of these and finally three dimensional human skin equivalents. The standards were characterized in the established midIR range and also with newly developed systems for fast imaging up to 12 μm. The analysis of the spectra by novel data processing algorithms demonstrated the clear separation of all cell types, especially the tumor cells. The signals from single cell layers were sufficient for cell type differentiation. We have compared different midIR systems and found all of them suitable for specific cell type identification. Our data demonstrate the potential of midIR spectroscopy for fast image acquisition and an improved data processing as sensitive and specific optical biopsy technology.

  3. Collaborative Student Laboratory Exercise Using FT-IR Spectroscopy for the Kinetics Study of a Biotin Analogue

    Leong, Jhaque; Ackroyd, Nathan C.; Ho, Karen

    2014-01-01

    The synthesis of N-methoxycarbonyl-2-imidazolidone, an analogue of biotin, was conducted by organic chemistry students and confirmed using FT-IR and H NMR. Spectroscopy students used FT-IR to measure the rate of hydrolysis of the product and determined the rate constant for the reaction using the integrated rate law. From the magnitude of the rate…

  4. Discrimination of adulterated milk based on two-dimensional correlation spectroscopy (2D-COS) combined with kernel orthogonal projection to latent structure (K-OPLS).

    Yang, Renjie; Liu, Rong; Xu, Kexin; Yang, Yanrong

    2013-12-01

    A new method for discrimination analysis of adulterated milk and pure milk is proposed by combining two-dimensional correlation spectroscopy (2D-COS) with kernel orthogonal projection to latent structure (K-OPLS). Three adulteration types of milk with urea, melamine, and glucose were prepared, respectively. The synchronous 2D spectra of adulterated milk and pure milk samples were calculated. Based on the characteristics of 2D correlation spectra of adulterated milk and pure milk, a discriminant model of urea-tainted milk, melamine-tainted milk, glucose-tainted milk, and pure milk was built by K-OPLS. The classification accuracy rates of unknown samples were 85.7, 92.3, 100, and 87.5%, respectively. The results show that this method has great potential in the rapid discrimination analysis of adulterated milk and pure milk. PMID:24359648

  5. Structure and Absolute Configuration of Ginkgolide B Characterized by IR- and VCD Spectroscopy

    Andersen, Niels Højmark; Christensen, N.J.; Lassen, Peter Rygaard; Freedman, T.B.N.; Nafie, L.A.; Stromgaard, K.; Hemmingsen, L.

    2010-01-01

    Experimental and calculated (B3LYP/6-31G(d)) vibrational Circular dichroism (VCD) and IR spectra are compared, illustrating that the structure and absolute configuration of ginkgolide B (GB) may be characterized directly in solution. A conformational search for GB using MacroModel and subsequent......, displaying different intramolecular hydrogen bonding. Differences between measured and calculated IR and VCD spectra for GB at certain wavenumbers are rationalized in terms of interactions with solvent, intermolecular GB-GB interactions, and the potential presence of more than one conformer. This is the...... first detailed investigation of the spectroscopic fingerprint region (850-1300 cm(-1)) of the natural product GB employing infrared absorption and VCD spectroscopy. Chirality 22:217-223, 2010....

  6. FT-IR and FT-NIR Raman spectroscopy in biomedical research

    Naumann, D.

    1998-06-01

    FT-IR and FT-NIR Raman spectra of intact microbial, plant animal or human cells, tissues, and body fluids are highly specific, fingerprint-like signatures which can be used to discriminate between diverse microbial species and strains, characterize growth-dependent phenomena and cell-drug interactions, and differentiate between various disease states. The spectral information potentially useful for biomedical characterizations may be distributed over the entire infrared region of the electromagnetic spectrum, i.e. over the near-, mid-, and far-infrared. It is therefore a key problem how the characteristic vibrational spectroscopic information can be systematically extracted from the infrared spectra of complex biological samples. In this report these questions are addressed by applying factor and cluster analysis treating the classification problem of microbial infrared spectra as a model task. Particularly interesting applications arise by means of a light microscope coupled to the FT-IR spectrometer. FT-IR spectra of single microcolonies of less than 40 μm in diameter can be obtained from colony replica applying a stamping technique that transfers the different, spatially separated microcolonies from the culture plate to a special IR-sample holder. Using a computer controlled x,y-stage together with mapping and video techniques, the fundamental tasks of microbiological analysis, namely detection, enumeration, and differentiation of micro-organisms can be integrated in one single apparatus. Since high quality, essentially fluorescence free Raman spectra may now be obtained in relatively short time intervals on previously intractable biological specimens, FT-IR and NIR-FT-Raman spectroscopy can be used in tandem to characterize biological samples. This approach seems to open up new horizons for biomedical characterizations of complex biological systems.

  7. Structure-Activity Relations In Enzymes: An Application Of IR-ATR Modulation Spectroscopy

    Fringeli, Urs P.; Ahlstrom, Peter; Vincenz, Claudius; Fringeli, Marianna

    1985-12-01

    Relations between structure and specific activity in immobilized acetylcholinesterase (ACNE) have been studied by means of pH- and Ca++-modulation technique combined with attenuated total reflection (ATR) infrared (IR) spectroscopy and enzyme activity measurement. Periodic modulation of pH and Ca++-concentration enabled a periodic on-off switching of about 40% of the total enzyme activity. It was found that about 0.5 to 1% of the amino acids were involved in this process. These 15 to 30 amino acids assumed antiparallel pleated sheet structure in the inhibited state and random and/or helical structure in the activated state.

  8. Using FT-IR Spectroscopy to Elucidate the Structures of Ablative Polymers

    Fan, Wendy

    2011-01-01

    The composition and structure of an ablative polymer has a multifaceted influence on its thermal, mechanical and ablative properties. Understanding the molecular level information is critical to the optimization of material performance because it helps to establish correlations with the macroscopic properties of the material, the so-called structure-property relationship. Moreover, accurate information of molecular structures is also essential to predict the thermal decomposition pathways as well as to identify decomposition species that are fundamentally important to modeling work. In this presentation, I will describe the use of infrared transmission spectroscopy (FT-IR) as a convenient tool to aid the discovery and development of thermal protection system materials.

  9. Interaction of mineral surfaces with simple organic molecules by diffuse reflectance IR spectroscopy (DRIFT)

    Thomas, Joan E.; Kelley, Michael J.

    2008-06-01

    Diffuse reflectance Fourier-transform infrared spectroscopy (DRIFTS) was used to characterize multi-layers of lysine, glutamic acid and salicylic acid on -alumina and kaolinite surfaces. The results agreed well with those previously obtained by ATR-IR in aqueous media where available, indicating that DRIFT may be regarded as effectively an in-situ spectroscopy for these materials. In the case of salicylic acid adsorption onto γ-alumina, DRIFTS was used to identify monolayer coverage and to detect molecules down to coverage of 3% of a monolayer. The spectroscopic results as to coverage were confirmed by analysis of the solutions used for treatment. The spectra obtained allowed identification of changes in the bonding environment with increasing surface coverage. DRIFTS, offers several advantages in terms of materials, experimental technique and data treatment, motivating further investigations.

  10. Determination of leachate compounds relevant for landfill aftercare using FT-IR spectroscopy.

    Lenz, Sabine; Böhm, Katharina; Ottner, Reinhold; Huber-Humer, Marion

    2016-09-01

    Controlling and monitoring of emissions from municipal solid waste (MSW) landfills is important to reduce environmental damage and health risks. Therefore, simple and meaningful monitoring tools are required. This paper presents how Fourier Transform Infrared (FT-IR) Spectroscopy can be used to monitor leachate from various landfill sites. The composition of percolated leachate provides information about reactivity or stability of organic matter in landfills. Chemical compounds of investigated leachate are depicted by distinct spectral pattern. Partial least squares regression (PLS-R) models, a multivariate analysis tool, were developed based on infrared spectra to determine simultaneously conventional parameters such as ammonium, nitrate, sulfate, and dissolved organic carbon. The developed models are appropriate for application in waste management practice with respect to their excellent coefficients of determination, namely R(2)=0.99, 0.99, 0.98, and 0.98, their low errors of cross-validation and their high ratios of performance to deviation (RPD=9.3, 12.5, 6.5, 7.3). Thus, FT-IR spectroscopy turned out to be a reliable, time-saving tool to determine four parameters relevant for landfill aftercare monitoring by one single easy adaptable measurement. PMID:26951718

  11. Cyclohexene Photo-oxidation over Vanadia Catalyst Analyzed by Time Resolved ATR-FT-IR Spectroscopy

    Frei, Heinz; Mul, Guido; Wasylenko, Walter; Hamdy, M. Sameh; Frei, Heinz

    2008-06-04

    Vanadia was incorporated in the 3-dimensional mesoporous material TUD-1 with a loading of 2percent w/w vanadia. The performance in the selective photo-oxidation of liquid cyclohexene was investigated using ATR-FT-IR spectroscopy. Under continuous illumination at 458 nm a significant amount of product, i.e. cyclohexenone, was identified. This demonstrates for the first time that hydroxylated vanadia centers in mesoporous materials can be activated by visible light to induce oxidation reactions. Using the rapid scan method, a strong perturbation of the vanadyl environment could be observed in the selective oxidation process induced by a 458 nm laser pulse of 480 ms duration. This is proposed to be caused by interaction of the catalytic centre with a cyclohexenyl hydroperoxide intermediate. The restoration of the vanadyl environment could be kinetically correlated to the rate of formation of cyclohexenone, and is explained by molecular rearrangement and dissociation of the peroxide to ketone and water. The ketone diffuses away from the active center and ATR infrared probing zone, resulting in a decreasing ketone signal on the tens of seconds time scale after initiation of the photoreaction. This study demonstrates the high potential of time resolved ATR FT-IR spectroscopy for mechanistic studies of liquid phase reactions by monitoring not only intermediates and products, but by correlating the temporal behavior of these species to molecular changes of the vanadyl catalytic site.

  12. Pyrolysis GC/MS and IR spectroscopy in chitin analysis of molluscan shells.

    Furuhashi, Takeshi; Beran, Anton; Blazso, Marianne; Czegeny, Zsuzsanna; Schwarzinger, Clemens; Steiner, Gerhard

    2009-01-01

    Chitin is an insoluble component in the shells of several molluscan species. It is thought to play important roles, in biomineralization and shell structure. To date, however, reports are scarce and sometimes contradictory, and suffer from methodological problems. Only in a single cephalopod species has the chitin been identified as beta-chitin. We present data on chitin occurrence in 22 species of shell-bearing Mollusca (Conchifera) and Polyplacophora, including the first evidence for scaphopods, based on pyrolysis gas chromatography, mass spectrometry (GC-MS), and infrared spectroscopy (IR). Pyrolysis GC-MS detected chitin in every tested member of the Conchifera. IR spectroscopy before and after chitinase treatment revealed at least three distinct patterns of peak changes. The contents of the insoluble shell organics included not only chitin and proteins, but also insoluble polysaccharides, e.g., glucan. We conclude that chitin was present in the last common ancestor of the Conchifera and that its abundance in the shell matrix depends on the differentiation of the shell. PMID:19129649

  13. New ultrarapid-scanning interferometer for FT-IR spectroscopy with microsecond time-resolution

    Süss, B.; Ringleb, F.; Heberle, J.

    2016-06-01

    A novel Fourier-transform infrared (FT-IR) rapid-scan spectrometer has been developed (patent pending EP14194520.4) which yields 1000 times higher time resolution as compared to conventional rapid-scanning spectrometers. The central element to achieve faster scanning rates is based on a sonotrode whose front face represents the movable mirror of the interferometer. A prototype spectrometer with a time resolution of 13 μs was realized, capable of fully automated long-term measurements with a flow cell for liquid samples, here a photosynthetic membrane protein in solution. The performance of this novel spectrometer is demonstrated by recording the photoreaction of bacteriorhodopsin initiated by a short laser pulse that is synchronized to the data recording. The resulting data are critically compared to those obtained by step-scan spectroscopy and demonstrate the relevance of performing experiments on proteins in solution. The spectrometer allows for future investigations of fast, non-repetitive processes, whose investigation is challenging to step-scan FT-IR spectroscopy.

  14. Effect of Water on HEMA Conversion by FT-IR Spectroscopy

    TS. Jafarzadeh Kashi

    2007-09-01

    Full Text Available Objective: The use of HEMA as a biocompatible material in dentin bonding systems and its potential for clinical applications has been well established. Excess water can affect conversion of bonding resins. The aim of this study was to survey the effect of water on the degree of conversion of HEMA by Fourier Transform Infra-red Spectroscopy (FT-IR.Materials and Methods: In this experimental study, distilled water was added in amounts of 0, 0.05, 0.1, 0.2, and 0.4 ml to 1 ml of curable HEMA solution. Six repetitions per wa-ter ratio were made and investigated. Each sample was polymerized for 60 seconds. De-gree of conversion was obtained from the absorbance IR-Spectrum of the materials before and after polymerization by FT-IR spectroscopy. One way ANOVA and Tukey-HSD were carried out to compare and detect any differences among groups.Results: Statistical analysis indicates highly significant difference between pairs of groups at level (P<0.001. The results showed a trend of decreasing in HEMA conversion with increasing water. Degree of conversion changes significantly within the 0.05 ml to 0.2 ml water range. However, degree of conversion did not change after reaching 0.02 ml and before 0.05.Conclusion: Degree of conversion of HEMA decreased by increasing water. The most dramatic effect of water on the polymerization process occurs within a range which exists under clinical conditions. The reason that the degree of conversion did not show signifi-cant result before 0.05 ml may be related to the hydrophilic nature of HEMA.

  15. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test

    Jafarzadeh, Tahereh-Sadat; Erfan, Mohammad; Behroozibakhsh, Marjan; Fatemi, Mostafa; Masaeli, Reza; Rezaei, Yashar; Bagheri, Hossein; Erfan, Yasaman

    2015-01-01

    Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR) spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm). Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length) were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan) was performed at the top and bottom (depth=2 mm) surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness. PMID:26889359

  16. Utility of FT-IR imaging spectroscopy in estimating differences between the quality of bovine blastocysts

    Wiecheć, A.; Opiela, J.; Lipiec, E.; Kwiatek, W. M.

    2013-10-01

    This study was conducted to verify whether the FT-IR spectroscopy and Focal Plane Array (FPA) imaging can be successfully applied to estimate the quality of bovine blastocysts (on the basis of the concentration of nucleic acids and amides). The FT-IR spectra of inner cell mass from blastocysts of three different culture systems were examined. The spectral changes between blastocysts were analyzed in DNA (spectral range of 1240-950 cm-1) and protein amides (1800-1400 cm-1). Blastocyst 1 (BL1-HA) was developed from the fertilized oocyte cultured with low concentration of hialuronian (HA), Blastocyst 2 and 3 were developed from the oocytes cultured in standard conditions. Cleavage stage blastocyst 2 (BL2-SOF) has been cultured in SOF medium while blastocyst 3 (BL3-VERO) was cultured in co-culture with VERO cells. The multivariate statistical analysis (Hierarchical Cluster Analysis - HCA and Principal Component Analysis - PCA) of single cells spectra showed high similarity of cells forming the inner cell mass within single blastocyst. The main variance between the three examined blastocysts was related to amides bands. Differences in the intensities of the amides' peaks between the bovine blastocysts derived from different culture systems indicated that specific proteins reflecting the appearance of a new phenotype were produced. However, for the three blastocysts, the α-helix typical peak was twice more intensive than the β-sheet typical peak suggesting that the differentiation processes had been started. Taking into account the quantitative and qualitative composition of the protein into examined blastocysts, it can be assumed, that the quality of the BL1-HA turned out much more similar to BL3-VERO than to BL2-SOF. FT-IR spectroscopy can be successfully applied in reproductive biology research for quality estimation of oocytes and embryos at varied stages of their development. Moreover this technique proved to be particularly useful when the quantity of the

  17. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test.

    Jafarzadeh, Tahereh-Sadat; Erfan, Mohammad; Behroozibakhsh, Marjan; Fatemi, Mostafa; Masaeli, Reza; Rezaei, Yashar; Bagheri, Hossein; Erfan, Yasaman

    2015-01-01

    Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR) spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm). Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length) were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan) was performed at the top and bottom (depth=2 mm) surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness. PMID:26889359

  18. Drift and transmission FT-IR spectroscopy of forest soils: an approach to determine decomposition processes of forest litter

    A method is described to characterize organic soil layers using Fourier transformed infrared spectroscopy. The applicability of FT-IR, either dispersive or transmission, to investigate decomposition processes of spruce litter in soil originating from three different forest sites in two climatic regions was studied. Spectral information of transmission and diffuse reflection FT-IR spectra was analyzed and compared. For data evaluation Kubelka Munk (KM) transformation was applied to the DRIFT spectra. Sample preparation for DRIFT is simpler and less time consuming in comparison to transmission FT-IR, which uses KBr pellets. A variety of bands characteristics of molecular structures and functional groups has been identified for these complex samples. Analysis of both transmission FT-IR and DRIFT, showed that the intensity of distinct bands is a measure of the decomposition of forest litter. Interferences due to water adsorption spectra were reduced by DRIFT measurement in comparison to transmission FT-IR spectroscopy. However, data analysis revealed that intensity changes of several bands of DRIFT and transmission FT-IR were significantly correlated with soil horizons. The application of regression models enables identification and differentiation of organic forest soil horizons and allows to determine the decomposition status of soil organic matter in distinct layers. On the basis of the data presented in this study, it may be concluded that FT-IR spectroscopy is a powerful tool for the investigation of decomposition dynamics in forest soils. (author)

  19. Study of simple super-critical fluids (CO2, C2D6) through neutron scattering, Raman spectroscopy and molecular dynamic simulations

    Super-critical fluids are largely used in industrial sectors. However the knowledge of the physical phenomena in which they are involved stays insufficient because of their particular properties. A new model of adjusting molecular structures is proposed, this model has been validated through neutron scattering experiments with high momentum transfer on C2D6. The experimental representation of the critical universal function for C2D6 and CO2 has been obtained through the neutron echo spin and by relying on structure measurements made through neutron elastic scattering at small angles. Raman spectroscopy and molecular dynamics simulation have been used to feature structure and dynamics. Scattering as well as microscopic molecular density fluctuations have been analysed

  20. A Practical Deconvolution Computation Algorithm to Extract 1D Spectra from 2D Images of Optical Fiber Spectroscopy

    Li, Guangwei; Bai, Zhongrui

    2015-01-01

    Bolton and Schlegel presented a promising deconvolution method to extract 1D spectra from a 2D optical fiber spectral CCD image. The method could eliminate the PSF difference between fibers, extract spectra to the photo noise level, as well as improve the resolution. But the method is limited by its huge computation requirement and thus cannot be implemented in actual data reduction. In this article, we develop a practical computation method to solve the computation problem. The new computation method can deconvolve a 2D fiber spectral image of any size with actual PSFs, which may vary with positions. Our method does not require large amounts of memory and can extract a 4k multi 4k noise-free CCD image with 250 fibers in 2 hr. To make our method more practical, we further consider the influence of noise, which is thought to be an intrinsic illposed problem in deconvolution algorithms. We modify our method with a Tikhonov regularization item to depress the method induced noise. Compared with the results of tra...

  1. Comparing the photophysics of the two forms of the Orange Carotenoid Protein using 2D electronic spectroscopy

    Mathies R.A.

    2013-03-01

    Full Text Available Broadband two-dimensional electronic spectroscopy is applied to investigate the photophysics of the photoactive orange carotenoid protein, which is involved in nonphotochemical quenching in cyanobacteria. Differences in dynamics between the light and dark forms arise from the different structure of the carotenoid in the protein pocket, with consequences for the biological role of the two forms.

  2. Resonant multi-photon IR dissociation spectroscopy of a trapped and sympathetically cooled biomolecular ion species

    Wellers, Ch; Vasilyev, S; Offenberg, D; Schiller, S

    2011-01-01

    In this work we demonstrate vibrational spectroscopy of polyatomic ions that are trapped and sympathetically cooled by laser-cooled atomic ions. We use the protonated dipeptide tryptophane-alanine (HTyrAla+) as a model system, cooled by Barium ions to less than 800mK secular temperature. The spectroscopy is performed on the fundamental vibrational transition of a local vibrational mode at 2.74 {\\mu}m using a continuous-wave optical parametric oscillator (OPO). Resonant multi-photon IR dissociation spectroscopy (without the use of a UV laser) generates charged molecular fragments, which are sympathetically cooled and trapped, and subsequently released from the trap and counted. We measured the cross section for R-IRMPD under conditions of low intensity, and found it to be approximately two orders smaller than the vibrational excitation cross section. The observed rotational bandwidth of the vibrational transition is larger than the one expected from the combined effects of 300 K black-body temperature, conform...

  3. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 2: Wind propagation and emission rates

    Krueger, A.; Stremme, W.; Harig, R.; Grutter, M.

    2013-01-01

    A technique for measuring two-dimensional (2-D) plumes of volcanic gases with thermal emission spectroscopy was described in Part 1 by Stremme et al. (2012a). In that paper the instrumental aspects as well as retrieval strategies for obtaining the slant column images of SO2 and SiF4, as well as animations of particular events observed at the Popocatépetl volcano, were presented. This work focuses on the procedures for determining the propagation speed of the gases and...

  4. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 2: Wind propagation and emission fluxes

    Harig, R.; Grutter, M.; Stremme, W.; Krueger, A.

    2012-01-01

    The technique for measuring two-dimensional (2-D) plumes of volcanic gases with thermal emission spectroscopy was described in Part 1 by Stremme et al. (2012). In that paper the instrumental aspects as well as retrieval strategies for obtaining the slant column images of SO2 and SiF4, as well as animations of particular events observed at the Popocatépetl volcano, were presented. This work focuses on the procedures for determining the propagation speed of the gases and estimating an emis...

  5. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 2: Wind propagation and emission rates

    Harig, R.; Grutter, M.; Stremme, W.; Krueger, A.

    2013-01-01

    A technique for measuring two-dimensional (2-D) plumes of volcanic gases with thermal emission spectroscopy was described in Part 1 by Stremme et al. (2012a). In that paper the instrumental aspects as well as retrieval strategies for obtaining the slant column images of SO2 and SiF4, as well as animations of particular events observed at the Popocatépetl volcano, were presented. This work focuses on the procedures for determining the propagation speed of the gases and estimating an emiss...

  6. Sensing the Structural Differences in Cellulose from Apple and Bacterial Cell Wall Materials by Raman and FT-IR Spectroscopy

    Artur Zdunek; Monika Szymańska-Chargot; Justyna Cybulska

    2011-01-01

    Raman and Fourier Transform Infrared (FT-IR) spectroscopy was used for assessment of structural differences of celluloses of various origins. Investigated celluloses were: bacterial celluloses cultured in presence of pectin and/or xyloglucan, as well as commercial celluloses and cellulose extracted from apple parenchyma. FT-IR spectra were used to estimate of the Iβ content, whereas Raman spectra were used to evaluate the degree of crystallinity of the cellulose. The crystallinity index (XC R...

  7. Applications of Ultrafast Terahertz Pulses for Intra-ExcitonicSpectroscopy of Quasi-2D Electron-Hole Gases

    Kaindl, Robert A.; Carnahan, Marc A.; Hagele, Daniel; Chemla, D.S.

    2006-09-02

    Excitons are of fundamental interest and of importance foropto-electronic applications of bulk and nano-structured semiconductors.This paper discusses the utilization of ultrafast terahertz (THz) pulsesfor the study of characteristic low-energy excitations of photoexcitedquasi 2D electron-hole (e-h) gases. Optical-pump THz-probe spectroscopyat 250-kHz repetition rate is employed to detect characteristic THzsignatures of excitons and unbound e-h pairs in GaAs quantum wells.Exciton and free-carrier densities are extracted from the data using atwo-component model. We report the detailed THz response and pairdensities for different photoexcitation energies resonant to heavy-holeexcitons, light-hole excitons, or the continuum of unbound pairs. Suchexperiments can provide quantitative insights into wavelength, time, andtemperature dependence of the low-energy response and composition ofoptically excited e-h gases in low-dimensionalsemiconductors.

  8. Mid-IR Photometry and Near-IR Spectroscopy of the FU Ori Protostar V2775 Ori (HOPS 223)

    Fischer, William J.; Safron, Emily J.; Megeath, S. Thomas; Terebey, Susan; Soto, Edith; Wilson, Thomas L.; Adams, Joseph D.

    2016-02-01

    On 2015 November 20.39, we obtained mid-IR photometry of V2775 Ori (HOPS 223) with the FORCAST instrument aboard SOFIA. This is a low-mass embedded young stellar object that was reported to have undergone a luminosity outburst by Caratti o Garatti et al. (2011, A & A, 526, L1). Fischer et al. (2012, ApJ, 756, 99) dated the beginning of the outburst to between 2005 April and 2007 March and discussed the similarity of its near-IR spectrum to that of FU Orionis.

  9. Study of the cyclodextrin and its complexation with 2,4-dinitrobenzoic acid through photophysical properties and 2D NMR spectroscopy

    Stalin, T.; Srinivasan, K.; Sivakumar, K.

    2014-02-01

    The host-guest inclusion complex formation of 2,4-dinitrobenzoic acid (2,4-DNB) with nano-hydrophobic cavity of β-cyclodextrin (β-CD) in solution phase were studied by UV-visible spectrophotometer and electrochemical method (cyclic voltammetry, CV). The prototropic behaviors of 2,4-DNB with and without β-CD and the ground state acidity constant (pKa) of host-guest inclusion complex (2,4-DNB-β-CD) was studied. The binding constant of the inclusion complex at 303 K was calculated using Benesi-Hildebrand plot. The solid inclusion complex formation between β-CD and 2,4-DNB was confirmed by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD and SEM analysis. A schematic representation of this inclusion process is proposed by molecular docking studies using the patch dock server.

  10. Radiation damage studies of membrane model systems by means of ATR-IR spectroscopy

    An investigation was made of the destruction of thin oriental layer systems by means of IR spectroscopy in an ATR (Attenuated Total Reflection) mode. 8 tripalmitin layers were deposited with transfer ratios between 0.95-1, 1 on always 2 Ge internal reflection plates, previously coated with a Cd-arachidate monolayer. Both Ge-plates were then mounted on a holder fitting like a photographic plate into a special device normally used for step-wedge exposures in the e.m. image plane. Through a fitting mask one of the plates was exposed on each side to 100 keV electrons. The IR spectrum of reference plate (not irradiated) showed no defects at all. In comparison a plate irradiated with effectively 5 x 10-4 Cb/cm2 at a measured current density of 1,24.10-8 A/cm2 shows serious defects in the tripalmitin layers, although this dose is far below what is considered necessary for a single heavy atom detection. (author)

  11. High pressure FT-IR spectroscopy for biomedical and cancer research

    Wong, Patrick T. T.

    1994-07-01

    By resolving technical and methodological problems, we are now able to obtain extremely high quality infrared spectra of animal and human tissues and cells as a function of pressure. This allows us to analyze the spectra in great details in terms of structural and dynamic properties at the molecular level in a wide range of biological and biomedical problems. For instance, in our cancer research we found that many structural modifications of cellular molecules in the malignant transformation are common to all the cancers that we have studied to data. Recently, large scale evaluation of the use of high-pressure FT-IR spectroscopy for the prescreening of cancer as well as preinvasive lesions of the cervix has been initiated in our laboratory. In order to optimize the specificity of the FT-IR technology for cervical screening, we have systematically studied and analyzed the high-pressure infrared spectra of individual abnormal lessons of the cervix. The results of one of these studies, differentiation between malignancy and inflammation in the human uterine cervix are given in this paper.

  12. Monitoring wine aging with Fourier transform infrared spectroscopy (FT-IR

    Basalekou Marianthi

    2015-01-01

    Full Text Available Oak wood has commonly been used in wine aging but recently other wood types such as Acacia and Chestnut, have attracted the interest of the researchers due to their possible positive contribution to wine quality. However, only the use of oak and chestnut woods is approved by the International Enological Codex of the International Organisation of Vine and Wine. In this study Fourier Transform (FT-mid-infrared spectroscopy combined with Discriminant Analysis was used to differentiate wines aged in barrels made from French oak, American oak, Acacia and Chestnut and in tanks with oak chips, over a period of 12 months. Two red (Mandilaria, Kotsifali and two white (Vilana, Dafni native Greek grape varieties where used to produce four wines. The Fourier Transform Infrared (FT-IR spectra of the samples were recorded on a Zinc Selenide (ZnSe window after incubation at 40 °C for 30 min. A complete differentiation of the samples according to both the type of wood used and the contact time was achieved based on their FT-IR spectra.

  13. A Practical Deconvolution Computation Algorithm to Extract 1D Spectra from 2D Images of Optical Fiber Spectroscopy

    Guangwei, Li; Haotong, Zhang; Zhongrui, Bai

    2015-06-01

    Bolton & Schlegel presented a promising deconvolution method to extract one-dimensional (1D) spectra from a two-dimensional (2D) optical fiber spectral CCD (charge-coupled device) image. The method could eliminate the PSF (point-spread function) difference between fibers, extract spectra to the photo noise level, as well as improve the resolution. But the method is limited by its huge computation requirement and thus can not be implemented in actual data reduction. In this article, we develop a practical computation method to solve the computation problem. The new computation method can deconvolve a 2D fiber spectral image of any size with actual PSFs, which may vary with positions. Our method does not require large amounts of memory and can extract a 4 k × 4 k noise-free CCD image with 250 fibers in 2 hr. To make our method more practical, we further consider the influence of noise, which is thought to be an intrinsic ill-posed problem in deconvolution algorithms. We modify our method with a Tikhonov regularization item to depress the method induced noise. We do a series of simulations to test how our method performs under more real situations with Poisson noise and extreme cross talk. Compared with the results of traditional extraction methods, i.e., the Aperture Extraction Method and the Profile Fitting Method, our method has the least residual and influence by cross talk. For the noise-added image, the computation speed does not depend very much on fiber distance, the signal-to-noise ratio converges in 2-4 iterations, and the computation times are about 3.5 hr for the extreme fiber distance and about 2 hr for nonextreme cases. A better balance between the computation time and result precision could be achieved by setting the precision threshold similar to the noise level. Finally, we apply our method to real LAMOST (Large sky Area Multi-Object fiber Spectroscopic Telescope; a.k.a. Guo Shou Jing Telescope) data. We find that the 1D spectrum extracted by our

  14. 2D Spectroscopy of Candidate Polar-Ring Galaxies: I. The Pair of Galaxies UGC 5600/09

    Shalyapina, L. V.; Merkulova, O. A.; Yakovleva, V. A.; Volkov, E. V.

    2008-01-01

    Observations of the pair of galaxies VV 330 with the SCORPIO multimode instrument on the 6-m Special Astrophysical Observatory telescope are presented. Large-scale velocity fields of the ionized gas in H-alfa and brightness distributions in continuum and H-alfa have been constructed for both galaxies with the help of a scanning Fabry Perot interferometer. Long-slit spectroscopy is used to study the stellar kinematics. Analysis of the data obtained has revealed a complex structure in each of t...

  15. Half-sandwich (6-arene)ruthenium(II) chiral Schiff base complexes: Analysis of the diastereomeric mixtures in solution by 2D-NMR spectroscopy

    Rakesh K Rath; G A Nagana Gowda; Akhil R Chakravarty

    2002-10-01

    2D NMR spectroscopy has been used to determine the metal configuration in solution of three complexes, viz. [($\\eta^6$--cymene)Ru(L∗)Cl] (1) and [(6--cymene)Ru(L∗)(L')] (ClO4) (L' = H2O, 2; PPh3, 3), where L∗ is the anion of ()-(1-phenylethyl)salicylaldimine. The complexes exist in two diastereomeric forms in solution. Both the (Ru, C)- and (Ru, C)-diastereomers display the presence of attractive CH/ interaction involving the phenyl group attached to the chiral carbon and the cymene ring hydrogens. This interaction restricts the rotation of the C∗-N single bond and, as a result, two structural types with either the hydrogen atom attached to the chiral carbon (C∗) or the methyl group attached to C∗ in close proximity of the cymene ring protons get stabilized. Using 2D NMR spectroscopy as a tool, the spatial interaction involving these protons are studied in order to obtain the metal configuration(s) of the diastereomeric complexes in solution. This technique has enabled us to determine the metal configuration as (Ru, C) for the major isomers of 1-3 in solution.

  16. Development and testing of an image-guided FT-IR instrument for field spectroscopy

    Dai, Xiaobing; Liu, Xiangyan; Liu, Li

    2015-09-01

    Standoff detection, identification and quantification of chemicals require sensitive spectrometers with calibration capabilities. We have developed a compact novel instrument that can not only provide imaging capability, bust also one that provides spectral capability of the field of view (FOV) center under the image-guided. The system employs a Fourier transform infrared (FT-IR) spectrometer, coupled with chalcogenide glass optical fiber, and a specially designed infrared optic lens. A special kit provided by Bruker Optics is connected on the spectrometer to focus the infrared beam from the lens at the entry of the fiber. Its spectral range covers the infrared band from 1850cm-1 to 5000cm-1 and its spectral resolution could be chosen among six selected values 1, 2, 4, 8, 16, 32cm-1. This paper will address the issues of image-guided spectroscopy and will show how an instrument designed for specifically imaging applications can dramatically improve the performance of the system and quality of the data acquired. The benefit of these technologies in spectroscopy can be demonstrated with a system optimally designed for detecting spectral characteristics of moving targets.

  17. Analysis of a Brazilian baroque sculpture using Raman spectroscopy and FT-IR.

    Freitas, Renato P; Ribeiro, Iohanna M; Calza, Cristiane; Oliveira, Ana L; Felix, Valter S; Ferreira, Douglas S; Pimenta, André R; Pereira, Ronaldo V; Pereira, Marcelo O; Lopes, Ricardo T

    2016-02-01

    In this study, samples were taken from the sculpture of Our Lady of Sorrows and analyzed by Raman spectroscopy and FT-IR. This sculpture has been dated to the early eighteenth century. Samples were also examined using optical microscopy and Energy Dispersive Spectroscopy (EDS). Based on chemical analysis, the pigments vermilion [HgS], massicot [PbO] and azurite [Cu3(CO3)2(OH)2]were found in the sculpture polychrome. The results indicate that the green polychrome of the sculpture's mantle comes from the blending of massicot and azurite. Because the literature reports that the mantle of the Our Lady of Sorrows sculpture is blue, the mixing of these pigments results from a production error. The results also indicate the presence of Au in the sculpture, which indicates the originality of the piece. The results from this study helped restorers to choose the appropriate procedures for intervening in the sculpture and contributed to the knowledge about the manufacturing process of Brazilian baroque sculptures. PMID:26513229

  18. HST/STIS results on circumstellar disks and jets, future coronography and technology for IR multi-object spectroscopy

    Woodgate, Bruce E.

    2002-01-01

    Results of studies of circumstellar disks and jets obtained by HST/STIS visible coronagraphy and UV spectroscopy, and by ground-based Fabry-Perot coronagraphy will be presented. Future improvements in coronagraphy will be discussed. The development of microshutter arrays as programmable multi-object selectors for the NGST near IR spectrograph will be described.

  19. NMR and IR Spectroscopy for the Structural Characterization of Edible Fats and Oils: An Instrumental Analysis Laboratory

    Crowther, Molly W.

    2008-01-01

    This article describes an upper-level instrumental laboratory for undergraduates that explores the complementary nature of IR and NMR spectroscopy for analysis of several edible fats and oils that are structurally similar but differ in physical properties and health implications. Five different fats and oils are analyzed for average chain length,…

  20. 2-D spectroscopy of polar-ring galaxies candidates. II. The peculiar galaxies NGC 2748 and UGC 4385

    Merkulova, O. A.; Shalyapina, L. V.; Yakovleva, V. A.

    2009-09-01

    This article is devoted to the analysis of new observational data obtained on the 6-m telescope using multimode instrument SCORPIO for two peculiar galaxies NGC 2748 and UGC 4385. Using scanning Fabry-Perot interferometer (FPI) large-scale velocity fields of ionized gas in lines H α and [N II] λ6584 Å for NGC 2748 and in line H α for UGC 4385 and the maps of brightness distribution in continuum and in corresponding lines for both galaxies were constructed. Observational data obtained in the long-slit mode of spectroscopy gave information about the kinematics of stellar component. The analysis of the received materials for NGC 2748 have shown that this object is a disky galaxy with stellar shell which rotates around the major axis of main body. The origin of such shell is most likely connected with the capture and disruption of dwarf companion. The structure of ionized gas velocity field of UGC 4385 appeared to be very complex. The most regular part of the field which concerns the supposed ring is best represented by the model of circular rotation with expansion. In addition long-slit observations showed that the optical spectra of two bright in the infrared region condensations resemble the spectra of galaxies’ nuclei. A supposition was made that UGC 4385 is two galaxies in the stage of head-on collision.

  1. Characterization of Paracoccidioides brasiliensis by FT-IR spectroscopy and nanotechnology

    Ferreira, Isabelle; Ferreira-Strixino, Juliana; Castilho, Maiara L.; Campos, Claudia B. L.; Tellez, Claudio; Raniero, Leandro

    2016-01-01

    Paracoccidioides brasiliensis, the etiological agent of paracoccidioidomycosis, is a dimorphic fungus existing as mycelia in the environment (or at 25 °C in vitro) and as yeast cells in the human host (or at 37 °C in vitro). Because mycological examination of lesions in patients frequently is unable to show the presence of the fungus and serological tests can misdiagnose the disease with other mycosis, the development of new approach's for molecular identification of P. brasiliensis spurges is needed. This study describes the use of a gold nanoprobe of a known gene sequence of P. brasiliensis as a molecular tool to identify P. brasiliensis by regular polymerase chain reaction (PCR) associated with a colorimetric methods. This approach is suitable for testing in remote areas because it does not require any further step than gene amplification, being safer and cheaper than electrophoresis methods. The proposed test showed a color change of the PCR reaction mixture from red to blue in negative samples, whereas the solution remains red in positive samples. We also performed a Fourier Transform Infrared (FT-IR) Spectroscopy analysis to characterize and compare the chemical composition between yeast and mycelia forms, which revealed biochemical differences between these two forms. The analysis of the spectra showed that differences were distributed in chemical bonds of proteins, lipids and carbohydrates. The most prominent difference between both forms was vibration modes related to 1,3-β-glucan usually found in mycelia and 1,3-α-glucan found in yeasts and also chitin forms. In this work, we introduce FT-IR as a new method suitable to reveal overall differences that biochemically distinguish each form of P. brasiliensis that could be additionally used to discriminate biochemical differences among a single form under distinct environmental conditions.

  2. An add-on cap for ATR-IR spectroscopy studies

    2014-01-01

    The invention relates to a cap (300B) for an attenuated total reflectance infrared (ATR-IR) spectrometer, the ATR-IR spectrometer comprising an ATR-IR plate (200). The cap (300B) comprises an ATR- IR plate facing cap surface. When the ATR-IR plate facing cap surface is placed on the sample surfac...... as cap securing means (322), as the cap (300B) is secured onto the ATR-IR plate (200) by a pressure clamp (108) and an arm (110) holding the pressure clamp (108) pressing on the bridge (322)....

  3. Grism Performance for Mid-IR (5-40 microns) Spectroscopy

    Ennico, K. A.; Mar, D. J.; Jaffe, D. T.; Marsh, J. P.; Keller, L. D.; Herter, T. L.; Greene, T. P.; Adams, J. D.

    2006-01-01

    Grisms provide a straightforward method to transform an imager into a spectrometer with little change to the original imaging optics. This paper addresses the performance of a suite of grisms as part of an Astrobiology Science and Instrument Development (ASTID) Program to implement a moderate resolution spectroscopic capability to the mid/far-IR facility instrument FORCAST for the Stratospheric Observatory For Infrared Astronomy (SOFIA) [see accompanying abstract by Adams et al.]. A moderate resolution mid-IR spectrometer on SOFIA will offer advantages not available to either ground or space-based instruments after the Spitzer Space Telescope ceases operation in approx. 2007. SOFIA will begin operations in 2007 and will have an operational lifetime of approx. 20 years. From aircraft altitudes, it will be possible to cover a range of wavelengths, particularly in the critical 5-9 micron band, where detection of astrobiologically interesting molecules have key spectral signatures, that are not accessible from the ground. This grism suite consists of six grisms: four monolithic Si grisms [see accompanying abstract by Mar et al.] and two KRS-5 grisms. These devices will allow long slit low-resolution and short slit, cross-dispersed high-resolution spectroscopic modes selectable by simply moving the camera filter wheels. This configuration will enable observing programs to gather images and spectra in a single SOFIA flight. The four silicon grisms, whose performance is highlighted in this paper, will operate in the following wavelength ranges: 5-8, 17-28, and 28-37 microns. In the 5-8 micron range, R=1200 is achievable for a 2 arcsecond slit using the grism as a cross-disperser. For the 17-28 and 28-37 micron ranges, the resolving powers are R approx. 130, 250 when used in low orders with a slit of 3 arcseconds. The silicon grisms demonstrate a new family of dispersive elements with good optical performance for spectroscopy from 1.2-8 micron and beyond 18 microns

  4. WaFIRS, a Waveguide Far-IR Spectrometer: Enabling Space-Borne Spectroscopy of High-z Galaxies in the Far-IR and Submm

    Bradford, C. M.; Bock, J. J.; Dragovan, M.; Earle, L.; Glenn, J.; Naylor, B.; Nguyen, H.; Zmuidzinas, J.

    2004-01-01

    The discovery of galaxies beyond z approximately equal to 1 which emit the bulk of their luminosity at long wavelengths has demonstrated the need for high sensitivity, broadband spectroscopy in the far-IR/submm/mm bands. Because many of these sources are not detectable in the optical, long wavelength spectroscopy is key to measuring their redshifts and ISM conditions. The continuum source list will increase in the next decade with new ground-based instruments (SCUBA2, Bolocam, MAMBO) and the surveys of HSO and SIRTF. Yet the planned spectroscopic capabilities lag behind, primarily due to the difficulty in scaling existing IR spectrograph designs to longer wavelengths. To overcome these limitations, we are developing WaFIRS, a novel concept for long-wavelength spectroscopy which utilizes a parallel-plate waveguide and a curved diffraction grating. WaFIRS provides the large (approximately 60%) instantaneous bandwidth and high throughput of a conventional grating system, but offers a dramatic reduction in volume and mass. WaFIRS requires no space overheads for extra optical elements beyond the diffraction grating itself, and is two-dimensional because the propagation is confined between two parallel plates. Thus several modules could be stacked to multiplex either spatially or in different frequency bands. The size and mass savings provide opportunities for spectroscopy from space-borne observatories which would be impractical with conventional spectrographs. With background-limited detectors and a cooled 3.5 telescope, the line sensitivity would be better than that of ALMA, with instantaneous broad-band coverage. We have built and tested a WaFIRS prototype for 1-1.6 mm, and are currently constructing Z-Spec, a 100 mK model to be used as a ground-based lambda/DELTAlambda approximately equal to 350 submillimeter galaxy redshift machine.

  5. IR spectroscopy of monohydrated tryptamine cation: Rearrangement of the intermolecular hydrogen bond induced by photoionization

    Sakota, Kenji; Kouno, Yuuki; Harada, Satoshi; Miyazaki, Mitsuhiko; Fujii, Masaaki; Sekiya, Hiroshi

    2012-12-01

    Rearrangement of intermolecular hydrogen bond in a monohydrated tryptamine cation, [TRA(H2O)1]+, has been investigated in the gas phase by IR spectroscopy and quantum chemical calculations. In the S0 state of TRA(H2O)1, a water molecule is hydrogen-bonded to the N atom of the amino group of a flexible ethylamine side chain [T. S. Zwier, J. Phys. Chem. A 105, 8827 (2001), 10.1021/jp011659+]. A remarkable change in the hydrogen-bonding motif of [TRA(H2O)]+ occurs upon photoionization. In the D0 state of [TRA(H2O)1]+, the water molecule is hydrogen-bonded to the NH group of the indole ring of TRA+, indicating that the water molecule transfers from the amino group to NH group. Quantum chemical calculations are performed to investigate the pathway of the water transfer. Two potential energy barriers emerge in [TRA(H2O)1]+ along the intrinsic reaction coordinate of the water transfer. The water transfer event observed in [TRA(H2O)1]+ is not an elementary but a complex process.

  6. Conformations of 1-heptene secondary ozonide as studied by low temperature FT-IR spectroscopy

    Bariseviciute, R.; Ceponkus, J.; Sablinskas, V.; Kimtys, L.

    2007-11-01

    Conformational diversity of the 1-heptene secondary ozonides (SOZ) in solid neat films as well as isolated in Ar or CO 2 matrices was studied by the means of FT-IR absorption spectroscopy. The ozonization reaction was performed at 77 K in the neat films of the reactants. The spectra of the ozonide were analyzed by combining the experimental data with the results of theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. It was found that the samples of 1-heptene secondary ozonide exist as a mixture of three dominating conformers. The most stable conformer is the one with O-O half-chair configuration of the five membered ring, the aliphatic radical attached to the ring in equatorial position and the aliphatic chain being in gauche (∠OCCC ≈ -60°) position. The other two stable conformers are equatorial with aliphatic chain in anti (∠OCCC ≈ 180°) and gauche (∠OCCC ≈ 60°) positions. It was found from Van't Hoff plots that Δ H of the equatorial anti conformer is equal to 0.24 ± 0.03 kJ/mol. The experimental value of Δ H is in reasonable accordance to the calculated one - 0.5 kJ/mol.

  7. XRD, TEM, IR, Raman and NMR Spectroscopy of In Situ Crystallization of Lithium Disilicate Glass

    Fuss, T.; Mogus-Milankovic, A.; Ray, C. S.; Lesher, C. E.; Youngman, R.; Day, D. E.

    2006-01-01

    The structure of a Li2O-2SiO2 (LS2) glass was investigated as a function of pressure and temperature up to 6 GPa and 750 C respectively, using XRD, TEM, IR, Raman and NMR spectroscopy. Glass densified at 6 GPa has an average Si-O-Si bond angle approx.7deg lower than that found in glass processed at 4.5 GPa. At 4.5 GPa, lithium disilicate crystallizes from the glass, while at 6 GPa a new high pressure form of lithium metasilicate crystallizes. The new phase, while having lithium metasilicate crystal symmetry, contains at least 4 different Si sites. NMR results for 6 GPa sample indicate the presence of Q4 species with (Q(sup 4))Si-O-Si(Q(sup 4)) bond angles of approx.157deg. This is the first reported occurrence of Q(sup 4) species with such large bond angles in alumina free alkali silicate glass. No five- or six- coordinated Si are found.

  8. Photophysical and photochemical properties of 4-thiouracil: time-resolved IR spectroscopy and DFT studies.

    Zou, Xiaoran; Dai, Xiaojuan; Liu, Kunhui; Zhao, Hongmei; Song, Di; Su, Hongmei

    2014-06-01

    Intensified research interests are posed with the thionucleobase 4-thiouracil (4-TU), due to its important biological function as site-specific photoprobe to detect RNA structures and nucleic acid-nucleic acid contacts. By means of time-resolved IR spectroscopy and density functional theory (DFT) studies, we have examined the unique photophysical and photochemical properties of 4-TU. It is shown that 4-TU absorbs UVA light and results in the triplet formation with a high quantum yield (0.9). Under N2-saturated anaerobic conditions, the reactive triplet undergoes mainly cross-linking, leading to the (5-4)/(6-4) pyrimidine-pyrimidone product. In the presence of O2 under aerobic conditions, the triplet 4-TU acts as an energy donor to produce singlet oxygen (1)O2 by triplet-triplet energy transfer. The highly reactive oxygen species (1)O2 then reacts readily with 4-TU, leading to the products of uracil (U) with a yield of 0.2 and uracil-6-sulfonate (U(SO3)) that is fluorescent at ~390 nm. The product formation pathways and product distribution are well rationalized by the joint B3LYP/6-311+G(d,p) calculations. From dynamics and mechanistic point of views, these results enable a further understanding for 4-TU acting as reactive precursors for photochemical reactions relevant to (1)O2, which has profound implications for photo cross-linking, DNA photodamage, as well as photodynamic therapy studies. PMID:24820207

  9. Characteristics of the complexing of chitosan with sodium dodecyl sulfate, according to IR spectroscopy data and quantum-chemical calculations

    Shilova, S. V.; Romanova, K. A.; Galyametdinov, Yu. G.; Tret'yakova, A. Ya.; Barabanov, V. P.

    2016-06-01

    The complexing of protonated chitosan with dodecyl sulfate ions in water solutions is studied using IR spectroscopy data and quantum-chemical calculations. It is established that the electrostatic interaction between the protonated amino groups of chitosan and dodecyl sulfate ions is apparent in the IR spectrum as a band at 833 cm-1. The need to consider the effect the solvent has on the formation of hydrogen-bound ion pairs [CTS+ ṡ C12H25O 3 - ] is shown via a quantum-chemical simulation of the equilibrium geometry and the energy characteristics of complexing and hydration.

  10. Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.

    Devlin, F J; Stephens, P J; Osterle, C; Wiberg, K B; Cheeseman, J R; Frisch, M J

    2002-11-15

    The chiral monosubstituted derivatives of spiropentane, spiropentylcarboxylic acid methyl ester, 1, and spiropentyl acetate, 2, have been synthesized in optically active form. Configurational and conformational analysis of 1 and 2 has been carried out using infrared (IR) and vibrational circular dichroism (VCD) spectroscopies. Analysis of the experimental IR and VCD spectra has been carried out using ab initio density functional theory (DFT). For both 1 and 2, DFT predicts two populated conformations. Comparison to experiment of the conformationally averaged IR and VCD spectra of 1 and 2, predicted using DFT, provides unequivocal evidence of the predicted conformations and yields the absolute configurations R(-)/S(+) for 1 and R(+)/S(-) for 2. These absolute configurations are consistent with the R(-)/S(+) absolute configuration of spiropentylcarboxylic acid, assigned previously via X-ray crystallography of its alpha-phenylethylammonium salt. PMID:12423137

  11. Tunable Microcavity-Stabilized Quantum Cascade Laser for Mid-IR High-Resolution Spectroscopy and Sensing.

    Borri, Simone; Siciliani de Cumis, Mario; Insero, Giacomo; Bartalini, Saverio; Cancio Pastor, Pablo; Mazzotti, Davide; Galli, Iacopo; Giusfredi, Giovanni; Santambrogio, Gabriele; Savchenkov, Anatoliy; Eliyahu, Danny; Ilchenko, Vladimir; Akikusa, Naota; Matsko, Andrey; Maleki, Lute; De Natale, Paolo

    2016-01-01

    The need for highly performing and stable methods for mid-IR molecular sensing and metrology pushes towards the development of more and more compact and robust systems. Among the innovative solutions aimed at answering the need for stable mid-IR references are crystalline microresonators, which have recently shown excellent capabilities for frequency stabilization and linewidth narrowing of quantum cascade lasers with compact setups. In this work, we report on the first system for mid-IR high-resolution spectroscopy based on a quantum cascade laser locked to a CaF₂ microresonator. Electronic locking narrows the laser linewidth by one order of magnitude and guarantees good stability over long timescales, allowing, at the same time, an easy way for finely tuning the laser frequency over the molecular absorption line. Improvements in terms of resolution and frequency stability of the source are demonstrated by direct sub-Doppler recording of a molecular line. PMID:26901199

  12. Tunable Microcavity-Stabilized Quantum Cascade Laser for Mid-IR High-Resolution Spectroscopy and Sensing

    Simone Borri

    2016-02-01

    Full Text Available The need for highly performing and stable methods for mid-IR molecular sensing and metrology pushes towards the development of more and more compact and robust systems. Among the innovative solutions aimed at answering the need for stable mid-IR references are crystalline microresonators, which have recently shown excellent capabilities for frequency stabilization and linewidth narrowing of quantum cascade lasers with compact setups. In this work, we report on the first system for mid-IR high-resolution spectroscopy based on a quantum cascade laser locked to a CaF2 microresonator. Electronic locking narrows the laser linewidth by one order of magnitude and guarantees good stability over long timescales, allowing, at the same time, an easy way for finely tuning the laser frequency over the molecular absorption line. Improvements in terms of resolution and frequency stability of the source are demonstrated by direct sub-Doppler recording of a molecular line.

  13. Tunable Microcavity-Stabilized Quantum Cascade Laser for Mid-IR High-Resolution Spectroscopy and Sensing

    Borri, Simone; Siciliani de Cumis, Mario; Insero, Giacomo; Bartalini, Saverio; Cancio Pastor, Pablo; Mazzotti, Davide; Galli, Iacopo; Giusfredi, Giovanni; Santambrogio, Gabriele; Savchenkov, Anatoliy; Eliyahu, Danny; Ilchenko, Vladimir; Akikusa, Naota; Matsko, Andrey; Maleki, Lute; De Natale, Paolo

    2016-01-01

    The need for highly performing and stable methods for mid-IR molecular sensing and metrology pushes towards the development of more and more compact and robust systems. Among the innovative solutions aimed at answering the need for stable mid-IR references are crystalline microresonators, which have recently shown excellent capabilities for frequency stabilization and linewidth narrowing of quantum cascade lasers with compact setups. In this work, we report on the first system for mid-IR high-resolution spectroscopy based on a quantum cascade laser locked to a CaF2 microresonator. Electronic locking narrows the laser linewidth by one order of magnitude and guarantees good stability over long timescales, allowing, at the same time, an easy way for finely tuning the laser frequency over the molecular absorption line. Improvements in terms of resolution and frequency stability of the source are demonstrated by direct sub-Doppler recording of a molecular line. PMID:26901199

  14. ATR-FT-IR spectroscopy in the region of 500-230 cm -1 for identification of inorganic red pigments

    Vahur, Signe; Knuutinen, Ulla; Leito, Ivo

    2009-08-01

    It is demonstrated that micro-ATR-FT-IR in the low wave number range (500-230 cm -1) can be well used for identification of pigments in paint samples thereby markedly extending the possibilities of pigment identification by ATR-IR spectroscopy into the realm of pigments having no absorptions in the mid-IR region. Reference spectra of pigments can be conveniently obtained by mixing them with linseed oil in approximately 1:1 mass ratio. Vermilion (or cinnabar), read lead, different red iron oxide pigments and cadmium red can be identified. In some cases the method can be used alone for pigment identification and in many cases it provides useful additional evidence for pigment identification using other instrumental techniques (electron microprobe analysis, XRF, optical microscopy).

  15. Aminophenol isomers unraveled by conformer-specific far-IR action spectroscopy.

    Yatsyna, Vasyl; Bakker, Daniël J; Feifel, Raimund; Rijs, Anouk M; Zhaunerchyk, Vitali

    2016-02-17

    Spectroscopic studies of molecular structure can strongly benefit from extending the conventional mid-IR range to the far-IR and THz regions, as low-frequency molecular vibrations provide unique fingerprints and high sensitivity to intra- and intermolecular interactions. In this work, the gas-phase conformer specific far-IR spectra of aminophenol isomers, recorded in the spectral range of 220-800 cm(-1) at the free-electron laser laboratory FELIX in Nijmegen (the Netherlands), are reported. Many distinct far-IR vibrational signatures which are specific for the molecular structure of the different aminophenol isomers are revealed and assigned. The observed far-IR transitions of the NH2 wagging (inversion) motion have been treated with a double-minimum harmonic well potential model that has enabled us to obtain the inversion barrier values. Moreover, we discuss the limitations and capability of conventional DFT frequency calculations to describe the far-IR vibrational modes. PMID:26854118

  16. Graphitic carbon nitride C6N9H3.HCl: Characterisation by UV and near-IR FT Raman spectroscopy

    The graphitic layered compound C6N9H3.HCl was prepared by reaction between melamine and cyanuric chloride under high pressure-high temperature conditions in a piston cylinder apparatus and characterised using SEM, powder X-ray diffraction, UV Raman and near-IR Fourier transform Raman spectroscopy with near-IR excitation. Theoretical calculations using density functional methods permitted evaluation of the mode of attachment of H atoms to nitrogen sites in the structure and a better understanding of the X-ray diffraction pattern. Broadening in the UV and near-IR FT Raman spectra indicate possible disordering of the void sites within the graphitic layers or it could be due to electron-phonon coupling effects. - Graphical abstract: The graphitic layered compound C6N9H3.HCl was prepared by reaction between melamine and cyanuric chloride under high pressure-high temperature conditions in a piston cylinder apparatus and characterised using SEM, powder X-ray diffraction, UV Raman and near-IR Fourier transform Raman spectroscopy using near-IR excitation. Theoretical calculations using density functional methods permitted evaluation of the mode of attachment of H atoms to nitrogen sites around the C12N12 voids within the layered structure and also led to better understanding of the X-ray diffraction pattern. Sharp peaks in the UV Raman spectra are due to C3N3 triazine ring units in the structure, that may be enhanced by resonance Raman effects. Broadening in the UV and near-IR FT Raman spectra indicate possible disordering within the graphitic layers or electron-phonon coupling effects.

  17. Formation of host–guest complexes on gold surface investigated by surface-enhanced IR absorption spectroscopy

    Inokuchi, Yoshiya; Mizuuchi, Takahiro; Ebata, Takayuki; Ikeda, Toshiaki; Haino, Takeharu; Kimura, Tetsunari; Guo, Hao; Furutani, Yuji

    2014-01-01

    We apply surface-enhanced infrared absorption (SEIRA) spectroscopy to host-guest complexes in liquid phase to examine the structural change in the complex formation. Two thiol derivatives of 18-crown-6 (18C6) are chemisorbed on a gold surface, and aqueous solutions of MCl salts (M = Li, Na, K, Rb, and Cs) are put to form M+・18C6 complexes. Infrared spectra of these complexes in the 900-2000 cm-1 region are obtained by SEIRA spectroscopy. The observed IR spectra show noticeable peaks due to th...

  18. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 2: Wind propagation and emission rates

    R. Harig

    2013-01-01

    Full Text Available A technique for measuring two-dimensional (2-D plumes of volcanic gases with thermal emission spectroscopy was described in Part 1 by Stremme et al. (2012a. In that paper the instrumental aspects as well as retrieval strategies for obtaining the slant column images of SO2 and SiF4, as well as animations of particular events observed at the Popocatépetl volcano, were presented. This work focuses on the procedures for determining the propagation speed of the gases and estimating an emission rate from the given image sequences. A 2-D column density distribution of a volcanic gas, available as time-consecutive frames, provides information of a projected wind field and the average velocity at which the volcanic plume is propagating. This information is valuable since the largest uncertainties when calculating emission rates of the gases using remote sensing techniques arise from propagation velocities which are often inadequately assumed. The presented reconstruction method solves the equation of continuity as an ill-posed problem using mainly a Tikhonov-like regularisation. It is observed from the available data sets that if the main direction of propagation is perpendicular to the line-of-sight, the algorithm works well for SO2, which has the strongest signals, and also for SiF4 in some favourable cases. Due to the similarity of the algorithm used here with the reconstruction methods used for profile retrievals based on optimal estimation theory, diagnostic tools like the averaging kernels can be calculated in an analogous manner and the information can be quantified as degrees of freedom. Thus, it is shown that the combination of wind field and column distribution of the gas plume can provide the emission rate of the volcano both during day and night.

  19. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 2: Wind propagation and emission fluxes

    R. Harig

    2012-07-01

    Full Text Available The technique for measuring two-dimensional (2-D plumes of volcanic gases with thermal emission spectroscopy was described in Part 1 by Stremme et al. (2012. In that paper the instrumental aspects as well as retrieval strategies for obtaining the slant column images of SO2 and SiF4, as well as animations of particular events observed at the Popocatépetl volcano, were presented. This work focuses on the procedures for determining the propagation speed of the gases and estimating an emission flux from the given image sequences. A 2-D column density distribution of a volcanic gas, available as time-consecutive frames, provides information of a wind-field and the average velocity at which the volcanic plume is propagating. The presented reconstruction method solves the equation of continuity as an ill-posed problem using mainly a Tikhonov-like regularization. It is observed from the available data sets that if the main direction of propagation is perpendicular to the line-of-sight, the algorithm works well for SO2 which has the strongest signals, and also for SiF4 in some favourable cases. Due to the similarity of the algorithm used here with the reconstruction methods used for profile retrievals based on optimal estimation theory, diagnostic tools like the averaging kernels can be calculated analogously and the information can be quantified as degrees of freedom. Thus, it is shown that the combination of wind-field and column distribution of the gas plume can provide the emission flux of the volcano both during day and night.

  20. Evaluation of Turmeric Powder Adulterated with Metanil Yellow Using FT-Raman and FT-IR Spectroscopy

    Sagar Dhakal; Kuanglin Chao; Walter Schmidt; Jianwei Qin; Moon Kim; Diane Chan

    2016-01-01

    Turmeric powder (Curcuma longa L.) is valued both for its medicinal properties and for its popular culinary use, such as being a component in curry powder. Due to its high demand in international trade, turmeric powder has been subject to economically driven, hazardous chemical adulteration. This study utilized Fourier Transform-Raman (FT-Raman) and Fourier Transform-Infra Red (FT-IR) spectroscopy as separate but complementary methods for detecting metanil yellow adulteration of turmeric powd...

  1. The application of the derivative IR-spectroscopy and HPLC-ESI-MS/MS in the analysis of archaeology resin

    Zareva, S.; Kuleff, I.

    2010-07-01

    The applicability of the reducing-difference procedure for the interpretation of the conventional IR-spectroscopy as successful scientific technique for the analysis of ancient and modern resins has been demonstrated. The new temperature tool for modeling of the ancient resin samples has also been shown. The experimental infrared data are supported by the hydride approach of HPLC-MS-MS with ES-ionisation.

  2. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.

    Wang, Tuo; Yang, Hui; Kubicki, James D; Hong, Mei

    2016-06-13

    The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to consist of varying proportions of two allomorphs, Iα and Iβ, which differ in hydrogen bonding, chain packing, and local conformation. In comparison, cellulose structure in plant primary cell walls is much less understood because plant cellulose has lower crystallinity and extensive interactions with matrix polysaccharides. Here we have combined two-dimensional magic-angle-spinning (MAS) solid-state nuclear magnetic resonance (solid-state NMR) spectroscopy at high magnetic fields with density functional theory (DFT) calculations to obtain detailed information about the structural polymorphism and spatial distributions of plant primary-wall cellulose. 2D (13)C-(13)C correlation spectra of uniformly (13)C-labeled cell walls of several model plants resolved seven sets of cellulose chemical shifts. Among these, five sets (denoted a-e) belong to cellulose in the interior of the microfibril while two sets (f and g) can be assigned to surface cellulose. Importantly, most of the interior cellulose (13)C chemical shifts differ significantly from the (13)C chemical shifts of the Iα and Iβ allomorphs, indicating that plant primary-wall cellulose has different conformations, packing, and hydrogen bonding from celluloses of other organisms. 2D (13)C-(13)C correlation experiments with long mixing times and with water polarization transfer revealed the spatial distributions and matrix-polysaccharide interactions of these cellulose structures. Celluloses f and g are well mixed chains on the microfibril surface, celluloses a and b are interior chains that are in molecular contact with the surface chains, while cellulose c resides in the core of the microfibril, outside spin diffusion contact with the surface. Interestingly, cellulose d, whose chemical shifts differ most significantly from those of

  3. IR double-resonance spectroscopy applied to the 4-aminophenol(H{sub 2}O){sub 1} cluster

    Gerhards, M.; Unterberg, C. [Duesseldorf Univ. (Germany). Inst. fuer Physikalische Chemie und Elektrochemie

    2001-03-01

    The IR double-resonance techniques IR/R2PI (infrared/resonant 2-photon ionization), IR/PIRI (infrared-photo-induced Rydberg ionization) and IR-photodissociation spectroscopy are valuable tools to investigate structure, vibrations, and dynamical processes of neutral and ionic hydrogen-bonded clusters containing aromatic molecules. In this paper we report on the application of the IR double-resonance techniques to determine the NH and OH stretching vibrations of 4-aminophenol and 4-aminophenol(H{sub 2}O){sub 1}, both in the neutral (S{sub 0}) and ionic (D{sub 0}) ground state. All vibrational frequencies obtained for 4-aminophenol and the cluster are compared with the values obtained from ab initio and DFT calculations. In the S{sub 0} state, a trans-linear arrangement of 4-aminophenol(H{sub 2}O){sub 1} is obtained containing an O-H. O hydrogen bond. In the D{sub 0} state an overlay of two spectra can be observed resulting from the trans-linear structure and a second structure which contains a N-H. O hydrogen bond. The observation of these two structures within the ion is an interesting example of a rearrangement reaction in the ionic state. (orig.)

  4. Hydrogenated graphene on Ir(111): A high-resolution electron energy loss spectroscopy study of the vibrational spectrum

    Kyhl, Line; Balog, Richard; Angot, Thierry; Hornekær, Liv; Bisson, Régis

    2016-03-01

    Hydrogen atom adsorption on high-quality graphene on Ir(111) [gr/Ir(111)] is investigated using high-resolution electron energy loss spectroscopy. The evolution of the vibrational spectrum, up to 400 meV, of gr/Ir(111) upon increasing hydrogen atom exposures is measured. The two dominant binding configurations of atomic hydrogen are identified as (1) graphanelike hydrogen clusters on the parts of the graphene more strongly interacting with the Ir(111) surface and (2) dimers bound more weakly to the freestanding parts of the graphene. The graphanelike surface structures lead to increased corrugation of the graphene sheet, yielding graphane-related phonon components. Additionally, a recent theoretical prediction of the existence of a bending character for a LO/TO graphane chair phonon mode is experimentally verified. No clear evidence was found for hydrogen bound on both sides of a high-quality graphene sheet and phonon features strongly suggest interactions between graphanelike hydrogen clusters and Ir atoms in the substrate.

  5. Electronic structure of charge-density-wave state in quasi-2D KMo6O17 purple bronze characterized by angle resolved photoemission spectroscopy

    Valbuena, M. A.; Avila, J.; Drouard, S.; Guyot, H.; Asensio, M. C.

    2006-01-01

    We report on an angle-resolved-photoemission spectroscopy (ARPES) investigation of layered quasi-two dimensional (2D) Molybdenum purple bronze KMo6O17 in order to study and characterizes the transition to a charge-density-wave (CDW) state. We have performed photoemission temperature dependent measurements cooling down from room temperature (RT) to 32 K, well below the Peierls transition for this material, with CDW transition temperature Tc =110 K. The spectra have been taken at a selected kF point of the Fermi surface (FS) that satisfies the nesting condition of the FS, looking for the characteristic pseudo-gap opening in this kind of materials. The pseudogap has been estimated and it result to be in agreement with our previous works. The shift to lower binding energy of crossing Fermi level ARPES feature have been also confirmed and studied as a function of temperature, showing a rough like BCS behaviour. Finally we have also focused on ARPES measurements along ΓM¯ high symmetry direction for both room and low temperature states finding some insight for ‘shadow’ or back folded bands indicating the new periodicity of real lattice after the CDW lattice distortion.

  6. Structure Determination and Excited State Proton Transfer Reaction of 1-NAPHTHOL-AMMONIA Clusters in the S_{1} State Studied by Uv-Ir Mid-Ir Spectroscopy

    Yoshikawa, Shunpei; Miyazaki, Mitsuhiko; Martin, Weiler; Ishikawa, Haruki; Fujii, Masaaki

    2013-06-01

    1-naphthol ammonia clusters have been studied long time as a benchmark system of the excited state proton transfer (ESPT) reactions. Understanding the ESPT reaction in this system has still not been fully established. To detect the cluster size dependence of the S_{1} state properties, many researcher extensively investigated such as emission spectra, lifetime, solvents (ammonia) evaporation pattern. Curiously, cluster structure that is fundamental to discuss the reaction has not been determined for the system. Thus we applied an IR spectroscopy to the S_{1} states of the system to determine the cluster structure and to discuss the minimum size inducing the ionic dissociation of the O-H bond in the S_{1} state. IR spectra were recorded not only the O-H and N-H stretching region (3 {μ}m) but also the skeletal vibrational region (5.5-10 {μ}m). Though O-H and N-H stretching vibrations do not provide useful structural information due to the broadness, the skeletal vibrations hold the sharpness even in the S_{1} states. Changes in the skeletal vibrations due to the ammonia solvation, e.g. C-O stretching and C-O-H bending, will be discussed based on a comparison with theoretical calculations. O. Cheshnovsky and S. Leutwylar, J. Chem. Phys. 1, 4127 (1988). S. K. Kim et al., Chem. Phys. lett. 228, 369 (1994). C. Dedonder-Lardeux et al., Phys. Chem, Chem, Phys. 3, 4316 (2001).

  7. Formation of host-guest complexes on gold surface investigated by surface-enhanced IR absorption spectroscopy

    Inokuchi, Yoshiya; Mizuuchi, Takahiro; Ebata, Takayuki; Ikeda, Toshiaki; Haino, Takeharu; Kimura, Tetsunari; Guo, Hao; Furutani, Yuji

    2014-01-01

    We apply surface-enhanced infrared absorption (SEIRA) spectroscopy to host-guest complexes in liquid phase to examine the structural change in the complex formation. Two thiol derivatives of 18-crown-6 (18C6) are chemisorbed on a gold surface, and aqueous solutions of MCl salts (M = Li, Na, K, Rb, and Cs) are put to form M+·18C6 complexes. Infrared spectra of these complexes in the 900-2000 cm-1 region are obtained by SEIRA spectroscopy. The observed IR spectra show noticeable peaks due to the complex formation, demonstrating that SEIRA spectroscopy will be a powerful method to investigate the structure of host-guest complexes in supramolecular chemistry.

  8. An IR and XPS spectroscopy assessment of the physico-chemical surface properties of alumina–YAG nanopowders

    Well-dispersed nano-crystalline transition alumina suspensions were mixed with yttrium chloride aqueous solutions, with the aim of producing by spray-drying Al2O3–Y3Al5O12 (YAG) composite powders of increasing YAG vol.%. Two samples were prepared, with different Y content, corresponding to 5 and 20 YAG vol.%, respectively. Both samples were then treated at either 600 or 1150 °C. The obtained powders were characterized by X-Ray Diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), Fourier Transform Infra Red (FT-IR) spectroscopy and compared to three reference samples: commercial nano-crystalline transition alumina, YAG and Y2O3. YAG powders were obtained by co-precipitation route whereas Y2O3 powders were yielded by spray-drying of a yttrium chloride aqueous solution. Modification of physico-chemical properties of the surface of alumina nanoparticles were assessed by combining XPS and FT-IR spectroscopies. On the basis of the results obtained, a possible model is proposed for the structure of the obtained composites, in which Y basically reacts with more acidic hydroxyls of alumina, by forming Y-rich surface grains, the extension of which depends on the thermal treatment. - Highlights: • Al2O3–Y3Al5O12 (YAG) composite nanopowders were prepared by spray drying. • Combined XPS and IR spectroscopy: effective tools to study surface modifications. • Y reacts with more acidic hydroxyls at alumina surface. • Y-rich surface grains form: their extension depends on the thermal treatment

  9. TOPICAL REVIEW: Nonlinear two-dimensional vibrational spectroscopy of peptides

    Woutersen, Sander; Hamm, Peter

    2002-10-01

    In this overview, we discuss theoretical and experimental aspects of nonlinear two-dimensional infrared (2D-IR) spectroscopy. With this technique both peptide conformation and conformational flexibility can be probed. The quantitative relation between the experimental 2D-IR spectrum and the peptide conformation is discussed, and examples of how the conformation of a peptide and the timescale of its fluctuations are derived from its (time-resolved) 2D spectrum are presented.

  10. Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2016-01-01

    Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D 1H/13C/1H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t1 and t3 periods, respectively. In addition to through-space and through-bond 13C/1H and 13C/13C chemical shift correlations, the 3D 1H/13C/1H experiment also provides a COSY-type 1H/1H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices (1H/1H chemical shift correlation spectrum) at different 13C chemical shift frequencies from the 3D 1H/13C/1H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D 1H/13C/1H experiment would be useful to study the structure and dynamics of a variety of chemical and biological

  11. Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy, E-mail: ramamoor@umich.edu [Biophysics and Department of Chemistry, The University of Michigan, Ann Arbor, Michigan 48109-1055 (United States)

    2016-01-21

    Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D {sup 1}H/{sup 13}C/{sup 1}H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t{sub 1} and t{sub 3} periods, respectively. In addition to through-space and through-bond {sup 13}C/{sup 1}H and {sup 13}C/{sup 13}C chemical shift correlations, the 3D {sup 1}H/{sup 13}C/{sup 1}H experiment also provides a COSY-type {sup 1}H/{sup 1}H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices ({sup 1}H/{sup 1}H chemical shift correlation spectrum) at different {sup 13}C chemical shift frequencies from the 3D {sup 1}H/{sup 13}C/{sup 1}H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the

  12. Pre-gating conformational changes in the ChETA variant of channelrhodopsin-2 monitored by nanosecond IR spectroscopy.

    Lórenz-Fonfría, Víctor A; Schultz, Bernd-Joachim; Resler, Tom; Schlesinger, Ramona; Bamann, Christian; Bamberg, Ernst; Heberle, Joachim

    2015-02-11

    Light-gated ion permeation by channelrhodopsin-2 (ChR2) relies on the photoisomerization of the retinal chromophore and the subsequent photocycle, leading to the formation (on-gating) and decay (off-gating) of the conductive state. Here, we have analyzed the photocycle of a fast-cycling ChR2 variant (E123T mutation, also known as ChETA), by time-resolved UV/vis, step-scan FT-IR, and tunable quantum cascade laser IR spectroscopies with nanosecond resolution. Pre-gating conformational changes rise with a half-life of 200 ns, silent to UV/vis but detected by IR spectroscopy. They involve changes in the peptide backbone and in the H-bond of the side chain of the critical residue D156. Thus, the P1(500) intermediate must be separated into early and late states. Light-adapted ChR2 contains a mixture of all-trans and 13-cis retinal in a 70:30 ratio which are both photoactive. Analysis of ethylenic and fingerprint vibrations of retinal provides evidence that the 13-cis photocycle recovers in 1 ms. This recovery is faster than channel off-gating and most of the proton transfer reactions, implying that the 13-cis photocycle is of minor functional relevance for ChR2. PMID:25584873

  13. Rate constant of exciton quenching of Ir(ppy)3 with hole measured by time-resolved luminescence spectroscopy

    Oyama, Shiho; Sakai, Heisuke; Murata, Hideyuki

    2016-03-01

    We observed the quenching of tris(2-phenylpyridinato)iridium(III) [Ir(ppy)3] excitons by polarons (holes or electrons) by time-resolved photoluminescence (PL) spectroscopy to clarify the dynamics of the triplet-polaron quenching of excitons. We employed a hole-only device (HOD) and an electron-only device (EOD), where the emitting layer consists of Ir(ppy)3 doped in 4,4‧-bis(carbazol-9-yl)biphenyl. Time-resolved PL spectroscopy of the EOD and HOD were measured under a constant current density. The results showed that the excitons of Ir(ppy)3 were significantly quenched only by holes. The PL decay curves of HOD were well fitted by the biexponential function, where lifetimes (τ1 and τ2) remain unchanged but the coefficient of each exponential term depends on hole current density. From the results, we proposed a model of exciton quenching where the exciton-hole quenching area expands with increasing hole current density. On the basis of the model, the triplet-polaron quenching rate constant Kq was determined.

  14. Spitzer/IRS spectroscopy of high mass precursors to planetary nebulae

    Garcia-Hernandez, D. A.; Perea-Calderon, J. V.; Bobrowsky, M.; Garcia-Lario, P.

    2007-01-01

    We present Spitzer/IRS observations of a small sample of heavily obscured IRAS sources displaying both the infrared and OH maser emission characteristic of OH/IR stars on the asymptotic giant branch (AGB), but also radio continuum emission typical of ionized planetary nebulae (PNe), the so-called OHPNe. Our observations show that their mid-infrared spectra are dominated by the simultaneous presence of strong and broad amorphous silicate absorption features together with crystalline silicate f...

  15. Development of a Tunable Ultra-Broadband Mid IR Pulsed Source for Nonlinear Spectroscopy

    Cheng, Mark; Reynolds, Anthony; Widgren, Heather; Khalil, Munira

    2012-02-01

    We generate ultra- broadband mid-IR pulses tunable from 2.5 -- 8 μm by focusing 800 nm/400 nm pulses into various gas media. The input 800 nm light is doubled to 400 nm in a type I BBO crystal. The two orthogonally polarized φ/2φ pulses encounter a birefringent calcite crystal for time delay compensation and are subsequently focused in various gas media (air, argon, neon and nitrogen) contained within a 1.2 m gas cell using a 1 m focal length silver mirror. The tunability of the broadband mid-IR pulses arises from different gases, pressure of gases and the amount of incident 800 nm/400 nm light focused into the gas cell at a given pressure. We measure IR energies as high as 0.5 μJ/pulse for an input 800 nm energy of 3 mJ/pulse in 900 Torr of Argon. The mid IR pulses exhibit ˜2% long term stability. The ultrabroadband IR pulses have a spectral bandwidth of ˜2000 cm-1 corresponding to a sub-cycle pulse centered at 4.5 μm. We will present our preliminary efforts on using the ultrabroadband IR pulses in nonlinear experiments. The broad spectral content of this novel source affords the possibility of probing multiple vibrations in a coherent manner.

  16. Non-destructive and in situ identification of rice paper, seals and pigments by FT-IR and XRD spectroscopy.

    Na, Na; Ouyang, Qi-Ming; Ma, Hui; Ouyang, Jin; Li, Yanping

    2004-11-15

    This paper studied the chemical characteristics of rice paper, pigments and seals on Chinese calligraphies and traditional Chinese paintings. The techniques used here were Fourier transform infrared (FT-IR) spectroscopy and X-ray diffraction (XRD). FT-IR allows good identification of the substances present in pigments and inkpads and differentiates each era of rice paper. This can be the base of estimating the age of rice paper. Different crystalline phases can be identified by XRD, which is further evidence to separate different kinds of pigments or inkpads. Both of these methods were non-destructive in situ analysis and can be used in the identification in calligraphies and traditional Chinese paintings. These results confirmed that the applied techniques are relatively quicker and more reliable than traditional approaches authenticated by years of experience. PMID:18969703

  17. MRI and 2D-CSI MR spectroscopy of the brain in the evaluation of patients with acute onset of neuropsychiatric systemic lupus erythematosus

    MRI and 2D-CSI spectroscopy were performed in eight patients with systemic lupus erythematosus who presented with acute onset of neuropsychiatric lupus (NP-SLE), and in seven normal controls to evaluate for differences in metabolic peaks and metabolic ratios between the two groups. Also, the interval change of the metabolic peaks and their ratios during treatment in the NP-SLE patient group was evaluated. Metabolic peaks for N-acetyl-aspartate (NAA), choline (Cho), creatine (Cr), and lactate/lipids (LL) and their ratios (NAA/Cr, NAA/Cho, Cho/Cr, LL/Cr) were determined at initial presentation and 3 and 6 months later. In the eight lupus patients compared to the seven normal controls, NAA/Cho ratios were lower at presentation (1.05 vs 1.25; p = 0.004) and decreased even further at the three month follow-up (0.92 vs 1.05; p = 0.008). In contrast, both Cho/Cr (1.42 vs 1.26; p = 0.026) and LL/Cr ratios (0.26 vs 0.19; p = 0.002) were higher in the lupus patients at presentation compared to the controls and did not significantly change at three and six months follow-up. The NAA/Cr ratios were lower in the lupus patients compared to the controls at presentation but the difference was not statistically significant. However, the mean NAA/Cr significantly decreased from the initial examination to the three month follow-up (1.42 vs 1.32; p = 0.049) but did not significantly change from the three to the six month follow-up examinations. The NAA/Cr, Cho/Cr, and NAA/Cho ratios varied significantly (p < 0.05, p < 0.05, p < 0.05, respectively) between the 17 different locations measured in the brain in all eight patients and seven controls. Both the NAA/Cr ratios and the Cho/Cr ratios were also significantly lower in the gray matter than in the white matter (p < 0.0001) in both patients and controls, whereas the LL/Cr and NAA/Cho ratios were not significantly different. In conclusion, 2D-CSI MR spectroscopy may be useful in the early detection of metabolic CNS changes in NP

  18. MRI and 2D-CSI MR spectroscopy of the brain in the evaluation of patients with acute onset of neuropsychiatric systemic lupus erythematosus

    Sundgren, P.C.; Jennings, J.; Gebarski, S.; Pang, Y.; Maly, P. [University of Michigan Health Systems, Department of Radiology, Ann Arbor, MI (United States); Attwood, J.T.; McCune, W.J. [University of Michigan Health Systems, Department of and Rheumatology, Ann Arbor, MI (United States); Nan, B. [University of Michigan Health Systems, School of Public Health, Ann Arbor, MI (United States)

    2005-08-01

    MRI and 2D-CSI spectroscopy were performed in eight patients with systemic lupus erythematosus who presented with acute onset of neuropsychiatric lupus (NP-SLE), and in seven normal controls to evaluate for differences in metabolic peaks and metabolic ratios between the two groups. Also, the interval change of the metabolic peaks and their ratios during treatment in the NP-SLE patient group was evaluated. Metabolic peaks for N-acetyl-aspartate (NAA), choline (Cho), creatine (Cr), and lactate/lipids (LL) and their ratios (NAA/Cr, NAA/Cho, Cho/Cr, LL/Cr) were determined at initial presentation and 3 and 6 months later. In the eight lupus patients compared to the seven normal controls, NAA/Cho ratios were lower at presentation (1.05 vs 1.25; p = 0.004) and decreased even further at the three month follow-up (0.92 vs 1.05; p = 0.008). In contrast, both Cho/Cr (1.42 vs 1.26; p = 0.026) and LL/Cr ratios (0.26 vs 0.19; p = 0.002) were higher in the lupus patients at presentation compared to the controls and did not significantly change at three and six months follow-up. The NAA/Cr ratios were lower in the lupus patients compared to the controls at presentation but the difference was not statistically significant. However, the mean NAA/Cr significantly decreased from the initial examination to the three month follow-up (1.42 vs 1.32; p = 0.049) but did not significantly change from the three to the six month follow-up examinations. The NAA/Cr, Cho/Cr, and NAA/Cho ratios varied significantly (p < 0.05, p < 0.05, p < 0.05, respectively) between the 17 different locations measured in the brain in all eight patients and seven controls. Both the NAA/Cr ratios and the Cho/Cr ratios were also significantly lower in the gray matter than in the white matter (p < 0.0001) in both patients and controls, whereas the LL/Cr and NAA/Cho ratios were not significantly different. In conclusion, 2D-CSI MR spectroscopy may be useful in the early detection of metabolic CNS changes in NP

  19. Dynamics-based selective 2D {sup 1}H/{sup 1}H chemical shift correlation spectroscopy under ultrafast MAS conditions

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy, E-mail: ramamoor@umich.edu [Biophysics and Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055 (United States)

    2015-05-28

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of {sup 1}H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of {sup 1}H/{sup 1}H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials.

  20. External-Cavity Quantum Cascade Laser Spectroscopy for Mid-IR Transmission Measurements of Proteins in Aqueous Solution.

    Alcaráz, Mirta R; Schwaighofer, Andreas; Kristament, Christian; Ramer, Georg; Brandstetter, Markus; Goicoechea, Héctor; Lendl, Bernhard

    2015-07-01

    In this work, we report mid-IR transmission measurements of the protein amide I band in aqueous solution at large optical paths. A tunable external-cavity quantum cascade laser (EC-QCL) operated in pulsed mode at room temperature allowed one to apply a path length of up to 38 μm, which is four times larger than that applicable with conventional FT-IR spectrometers. To minimize temperature-induced variations caused by background absorption of the ν2-vibration of water (HOH-bending) overlapping with the amide I region, a highly stable temperature control unit with relative temperature stability within 0.005 °C was developed. An advanced data processing protocol was established to overcome fluctuations in the fine structure of the emission curve that are inherent to the employed EC-QCL due to its mechanical instabilities. To allow for wavenumber accuracy, a spectral calibration method has been elaborated to reference the acquired IR spectra to the absolute positions of the water vapor absorption bands. Employing this setup, characteristic spectral features of five well-studied proteins exhibiting different secondary structures could be measured at concentrations as low as 2.5 mg mL(-1). This concentration range could previously only be accessed by IR measurements in D2O. Mathematical evaluation of the spectral overlap and comparison of second derivative spectra confirm excellent agreement of the QCL transmission measurements with protein spectra acquired by FT-IR spectroscopy. This proves the potential of the applied setup to monitor secondary structure changes of proteins in aqueous solution at extended optical path lengths, which allow experiments in flow through configuration. PMID:26059222

  1. Impact of Humidity on Quartz-Enhanced Photoacoustic Spectroscopy Based CO Detection Using a Near-IR Telecommunication Diode Laser

    Xukun Yin; Lei Dong; Huadan Zheng; Xiaoli Liu; Hongpeng Wu; Yanfang Yang; Weiguang Ma; Lei Zhang; Wangbao Yin; Liantuan Xiao; Suotang Jia

    2016-01-01

    A near-IR CO trace gas sensor based on quartz-enhanced photoacoustic spectroscopy (QEPAS) is evaluated using humidified nitrogen samples. Relaxation processes in the CO-N2-H2O system are investigated. A simple kinetic model is used to predict the sensor performance at different gas pressures. The results show that CO has a ~3 and ~5 times slower relaxation time constant than CH4 and HCN, respectively, under dry conditions. However, with the presence of water, its relaxation time constant can ...

  2. Allophane on Mars: Evidence from IR Spectroscopy and TES Spectral Models

    Ming, Douglas W.; Rampe, E. B.; Kraft, M. D.; Sharp. T. G.; Golden, D. C.; Christensen, P. C.

    2010-01-01

    Allophane is an alteration product of volcanic glass and a clay mineral precursor that is commonly found in basaltic soils on Earth. It is a poorly-crystalline or amorphous, hydrous aluminosilicate with Si/Al ratios ranging from approx.0.5-1 [Wada, 1989]. Analyses of thermal infrared (TIR) spectra of the Martian surface from TES show high-silica phases at mid-to-high latitudes that have been proposed to be primary volcanic glass [Bandfield et al., 2000; Bandfield, 2002; Rogers and Christensen, 2007] or poorly-crystalline secondary silicates such as allophane or aluminous amorphous silica [Kraft et al., 2003; Michalski et al., 2006; Rogers and Christensen, 2007; Kraft, 2009]. Phase modeling of chemical data from the APXS on the Mars Exploration Rover Spirit suggest the presence of allophane in chemically weathered rocks [Ming et al., 2006]. The presence of allophane on Mars has not been previously tested with IR spectroscopy because allophane spectra have not been available. We synthesized allophanes and allophanic gels with a range of Si/Al ratios to measure TIR emission and VNIR reflectance spectra and to test for the presence of allophane in Martian soils. VNIR reflectance spectra of the synthetic allophane samples have broad absorptions near 1.4 m from OH stretching overtones and 1.9 m from a combination of stretching and bending vibrations in H2O. Samples have a broad absorption centered near 2.25 microns, from AlAlOH combination bending and stretching vibrations, that shifts position with Si/Al ratio. Amorphous silica (opaline silica or primary volcanic glass) has been identified in CRISM spectra of southern highland terrains based on the presence of 1.4, 1.9, and broad 2.25 m absorptions [Mustard et al., 2008]; however, these absorptions are also consistent with the presence of allophane. TIR emission spectra of the synthetic allophanes show two spectrally distinct types: Si-rich and Al-rich. Si-rich allophanes have two broad absorptions centered near 1080

  3. Kinetics of the reaction F+NO+M->FNO+M studied by pulse radiolysis combined with time-resolved IR and UV spectroscopy

    Pagsberg, Palle Bjørn; Sillesen, A.; Jodkowski, J.T.; Ratajczak, E.

    The title reaction was initiated by pulse radiolysis of SF6/NO gas mixtures, and the formation of FNO was studied by time-resolved IR and UV spectroscopy. At SF6 pressures of 10-320 mbar at 298 K, the formation of FNO was studied by infrared diode laser spectroscopy at 1857.324 cm(-1). Comparative...

  4. Study of Kinetics of Iron Minerals in Coal by 57Fe Moessbauer and FT-IR Spectroscopy During Natural Burning

    The process of burning of sulphur rich coal from Jaipur mine in North-Eastern India was carried out at a temperature of (675 ± 5) oC for different time intervals. 57Fe Moessbauer spectroscopy was applied to study the reaction products of iron compounds in each step of thermal treatment. The transformation of Szomolnokite (FeSO4.H2O) and Pyrite (FeS2) in the as received coal sample finally transformed to γ-Fe2O3 and α-Fe2O3. Other clay minerals produce some low spin silicate ash. Fourier Transmission Infrared (FT-IR) spectroscopy gives the ratio of several structural parameters such as Har/Hal and Har/Car. DTA analysis of the coal sample gives the exothermic reaction at different temperatures. TGA and TG analysis of the coal sample in an inert atmosphere shows the weight loss of the coal sample in different temperature ranges.

  5. Organic Spectroscopy Laboratory: Utilizing IR and NMR in the Identification of an Unknown Substance

    Glagovich, Neil M.; Shine, Timothy D.

    2005-01-01

    A laboratory experiment that emphasizes the interpretation of both infrared (IR) and nuclear magnetic resonance (NMR) spectra in the elucidation of the structure of an unknown compound was developed. The method helps students determine [to the first power]H- and [to the thirteenth power]C-NMR spectra from the structures of compounds and to…

  6. Role of Bi promotion and solvent in platinum-catalyzed alcohol oxidation probed by in situ X-ray absorption and ATR-IR spectroscopy

    Mondelli, C.; Grunwaldt, Jan-Dierk; Ferri, D.; Baiker, A.

    2010-01-01

    catalysts under working conditions using in situ X-ray absorption spectroscopy (XAS) and attenuated total reflection infrared spectroscopy (ATR-IR), aiming at uncovering the roles of the metal promoter and the reaction medium. XAS confirms that Bi is oxidized more easily than Pt, maintaining the catalytic...... behaviour is not observed in the presence of Bi, whose geometric effect (site blocking) is interpreted as additionally limiting the adsorption of toluene and the premature deactivation of Pt. ATR-IR spectroscopy during CO adsorption on Pt and during reaction indicates that Bi is located rather on extended...

  7. Classification of edible oils and modeling of their physico-chemical properties by chemometric methods using mid-IR spectroscopy

    Luna, Aderval S.; da Silva, Arnaldo P.; Ferré, Joan; Boqué, Ricard

    This research work describes two studies for the classification and characterization of edible oils and its quality parameters through Fourier transform mid infrared spectroscopy (FT-mid-IR) together with chemometric methods. The discrimination of canola, sunflower, corn and soybean oils was investigated using SVM-DA, SIMCA and PLS-DA. Using FT-mid-IR, DPLS was able to classify 100% of the samples from the validation set, but SIMCA and SVM-DA were not. The quality parameters: refraction index and relative density of edible oils were obtained from reference methods. Prediction models for FT-mid-IR spectra were calculated for these quality parameters using partial least squares (PLS) and support vector machines (SVM). Several preprocessing alternatives (first derivative, multiplicative scatter correction, mean centering, and standard normal variate) were investigated. The best result for the refraction index was achieved with SVM as well as for the relative density except when the preprocessing combination of mean centering and first derivative was used. For both of quality parameters, the best results obtained for the figures of merit expressed by the root mean square error of cross validation (RMSECV) and prediction (RMSEP) were equal to 0.0001.

  8. Biochemical Monitoring of Spinal Cord Injury by FT-IR Spectroscopy--Effects of Therapeutic Alginate Implant in Rat Models.

    Sandra Tamosaityte

    Full Text Available Spinal cord injury (SCI induces complex biochemical changes, which result in inhibition of nervous tissue regeneration abilities. In this study, Fourier-transform infrared (FT-IR spectroscopy was applied to assess the outcomes of implants made of a novel type of non-functionalized soft calcium alginate hydrogel in a rat model of spinal cord hemisection (n = 28. Using FT-IR spectroscopic imaging, we evaluated the stability of the implants and the effects on morphology and biochemistry of the injured tissue one and six months after injury. A semi-quantitative evaluation of the distribution of lipids and collagen showed that alginate significantly reduced injury-induced demyelination of the contralateral white matter and fibrotic scarring in the chronic state after SCI. The spectral information enabled to detect and localize the alginate hydrogel at the lesion site and proved its long-term persistence in vivo. These findings demonstrate a positive impact of alginate hydrogel on recovery after SCI and prove FT-IR spectroscopic imaging as alternative method to evaluate and optimize future SCI repair strategies.

  9. Radiological impact of a municipal solid waste landfill on soil and groundwater using 2-D resistivity tomography and gamma ray spectroscopy

    The radiological impacts of a municipal solid waste landfill on soil and groundwater in Port Harcourt municipality was investigated by integrating 2-D resistivity imaging and gamma-ray spectroscopy. The objective of the study is to determine the lateral and vertical limits of leachate contamination, and to estimate the radioactivity concentrations in soil and groundwater. Results show that the soil and ground water have been contaminated by landfill emissions and radioactive materials throughout the landfill area. The distribution of the contamination is uneven and spotty, both horizontally and vertically, and has penetrated to depths exceeding 31m into the ground water aquifer. The primary contaminants found in the site were leachate, landfill gases, and 40K, 226Ra, and 228Ra radionuclides. The mean absorbed dose rates of 31.98nGy/hr, 10.51nGy/hr and 6.98nGy/hr, and mean dose rate equivalents of 0.28mSv/yr, 0.09mSv/yr and 0.06mSv/yr were obtained for the soil, leachate and water samples, respectively. The mean absorbed and equivalent dose rates in the soil and water samples are greater than their controls, suggesting that the landfill area is contaminated. These results are comparable to those reported for other waste sites in the area and lower than the maximum permitted limits for the general public of 1mSv/yr and 0.1mSv/yr for soil and water, respectively. These therefore, have no immediate radiological health burden on the inhabitants who depend on the soil and groundwater for their crops and potable water supply, except for the effects of disease causing micro-organism and non-methane volatile organic compounds (VOCs) from the leachate. However, with continuous consumption of crop products and intake of groundwater, increase in the activity concentration and dose rates of these radionuclides may occur over time, with adverse effects on humans.

  10. ATR FT-IR spectroscopy on Vmh2 hydrophobin self-assembled layers for Teflon membrane bio-functionalization

    Graphical abstract: - Highlights: • Hydrophobin self-assembled layers on Teflon in different preparation conditions were investigated. • ATR collection data geometry allowed samples examination without any particular preparation. • Amide content, lipid/amide and carbohydrate/amide ratios of the protein layer were estimated. • Secondary structure of protein was determined for the examined samples. • FT-IR demonstrated to be of extreme relevance in monitoring hydrophobin self-assembled layers preparation. - Abstract: Surface functionalization by layers of hydrophobins, amphiphilic proteins produced by fungi offers a promising and green strategy for fabrication of biomedical and bioanalytical devices. The layering process of the Vmh2 hydrophobin from Pleurotus ostreatus on Teflon membrane has been investigated by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy. In particular, protein layers obtained with hydrophobin purified with two different procedures and in various coating conditions have been examined. The layers have been characterized by quantifying the amide I and amide II band area together with the lipid/amide ratio and carbohydrate/amide ratio. This characterization can be very useful in evaluating the best purification strategy and coating conditions. Moreover the analysis of the secondary structure of the layered protein using the deconvolution procedure of amide I band indicate the prevalent contribution from β-sheet state. The results inferred by infrared spectroscopy have been also confirmed by scanning electron microscopy imaging

  11. ATR FT-IR spectroscopy on Vmh2 hydrophobin self-assembled layers for Teflon membrane bio-functionalization

    Portaccio, M., E-mail: marianna.portaccio@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy); Gravagnuolo, A.M., E-mail: alfredomaria.gravagnuolo@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Longobardi, S., E-mail: sara.longobardi@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Giardina, P., E-mail: paola.giardina@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Rea, I., E-mail: ilaria.rea@na.imm.cnr.it [Institute for Microelectronics and Microsystems, CNR, Via P. Castellino, 111-80131 Napoli (Italy); De Stefano, L., E-mail: luca.destefano@na.imm.cnr.it [Institute for Microelectronics and Microsystems, CNR, Via P. Castellino, 111-80131 Napoli (Italy); Cammarota, M., E-mail: marcella.cammarota@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy); Lepore, M., E-mail: maria.lepore@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy)

    2015-10-01

    Graphical abstract: - Highlights: • Hydrophobin self-assembled layers on Teflon in different preparation conditions were investigated. • ATR collection data geometry allowed samples examination without any particular preparation. • Amide content, lipid/amide and carbohydrate/amide ratios of the protein layer were estimated. • Secondary structure of protein was determined for the examined samples. • FT-IR demonstrated to be of extreme relevance in monitoring hydrophobin self-assembled layers preparation. - Abstract: Surface functionalization by layers of hydrophobins, amphiphilic proteins produced by fungi offers a promising and green strategy for fabrication of biomedical and bioanalytical devices. The layering process of the Vmh2 hydrophobin from Pleurotus ostreatus on Teflon membrane has been investigated by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy. In particular, protein layers obtained with hydrophobin purified with two different procedures and in various coating conditions have been examined. The layers have been characterized by quantifying the amide I and amide II band area together with the lipid/amide ratio and carbohydrate/amide ratio. This characterization can be very useful in evaluating the best purification strategy and coating conditions. Moreover the analysis of the secondary structure of the layered protein using the deconvolution procedure of amide I band indicate the prevalent contribution from β-sheet state. The results inferred by infrared spectroscopy have been also confirmed by scanning electron microscopy imaging.

  12. Accelerated Aging of BKC 44306-10 Rigid Polyurethane Foam: FT-IR Spectroscopy, Dimensional Analysis, and Micro Computed Tomography

    Gilbertson, Robert D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Patterson, Brian M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Smith, Zachary [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-02

    An accelerated aging study of BKC 44306-10 rigid polyurethane foam was carried out. Foam samples were aged in a nitrogen atmosphere at three different temperatures: 50 °C, 65 °C, and 80 °C. Foam samples were periodically removed from the aging canisters at 1, 3, 6, 9, 12, and 15 month intervals when FT-IR spectroscopy, dimensional analysis, and mechanical testing experiments were performed. Micro Computed Tomography imaging was also employed to study the morphology of the foams. Over the course of the aging study the foams the decreased in size by a magnitude of 0.001 inches per inch of foam. Micro CT showed the heterogeneous nature of the foam structure likely resulting from flow effects during the molding process. The effect of aging on the compression and tensile strength of the foam was minor and no cause for concern. FT-IR spectroscopy was used to follow the foam chemistry. However, it was difficult to draw definitive conclusions about the changes in chemical nature of the materials due to large variability throughout the samples.

  13. High sensitivity gas sensor based on IR spectroscopy technology and application

    Li, Hengyi

    2016-06-01

    Due to extremely effective advantages of the quantum cascade laser spectroscopy and technology for trace gas detection, this paper presents spectroscopy scanning, the characteristics of temperature tuning, system resolution, sensitivity, and system stability with the application of the presented gas sensor. Experimental results showed that the sensor resolution was ≤0.01cm-1 (equivalent to 0.06 nm), and the sensor sensitivity was at the level of 194 ppb with the application of H2CO measurement.

  14. Analysis of trace trichlorosilane in high purity silicon tetrachloride by near-IR spectroscopy

    Park, C.J.; Lee, S.G. [Korea Research Institute of Chemical Technology, Taejeon (Korea)

    2002-02-01

    The content of SiHCl{sub 3} as a trace impurity in SiCl{sub 4} was analyzed by Near IR spectrophotometer with optical fiber. The strong absorption bands of 5345{approx}5116 cm{sup -1} and 4848{approx}4349 cm{sup -1} were used for analysis of SiHCl{sub 3}, and the detection limit of impurity SiHCl{sub 3} was appeared to be 0.005% in the spectrum. The quantitative analysis by NEAR IR spectrophotometry showed the analytical possibility of trace impurity in SiCl{sub 4} without sample pre-treatment not only in the laboratory but also in the field. (author). 10 refs., 3 figs.

  15. High Resolution Near-IR Spectroscopy of Protostars With Large Telescopes

    Greene, Tom; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    It is now possible to measure absorption spectra of Class I protostars using D greater than or = 8m telescopes equipped with sensitive cryogenic IR spectrographs. Our latest high-resolution (R approx. 20,000) Keck data reveal that Class I protostars are indeed low-mass stars with dwarf-like features. However, they differ from T Tauri stars in that Class I protostars have much higher IR veilings (tau(sub k) greater than or = 1 - 3+) and they are rotating quickly, v sin i greater than 20 km/s. Interestingly, the vast majority of protostellar absorption spectra show stellar - not disk - absorption features. A preliminary H-R diagram suggests that protostellar photospheres may have different physical structures than T Tauri stars, perhaps due to their higher accretion rates.

  16. Structure of Magnetic Lanthanide Clusters from Far-IR Spectroscopy: Tb (n = 5-9)

    Bowlan, John; Jalink, Jeroen; Kirilyuk, Andrei; Meijer, Gerard; Fielicke, André

    2012-01-01

    Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra. The spectra have been measured via IR multiple photon dissociation of their complexes with Ar atoms in the 50-250 1/cm range with an infrared free electron laser. Density functional theory calculations using a 4f-in-core effective core potential (ECP) accurately reproduce the experimental far-IR spectra. The ECP corresponds to a 4f85d16s2 trivalent configuration of terbium. The assigned structures are similar to those observed in several other transition metal systems. From this, we conclude that the bonding in Tb clusters is through the interactions between the 5d and 6s electrons, and that the 4f electrons have only an indirect effect on the cluster structures.

  17. IR spectroscopy studies of polycarbonate irradiated by H+ and Li+ ions

    Infrared spectrometry studies of some irradiated polymers are presented. Our study is mainly about the polycarbonate (PC) irradiated by H+ and Li+ ions. In its IR spectrum, there is no new band, and the initial bands decrease showing that degradation is the dominant phenomenon. When we compare the behaviour of some irradiated polymers: PC, CR 39 and HIRI, the polycarbonate seems to be the most sensitive to irradiation. (orig.)

  18. Determination of the aromatic compounds in plant cuticular waxes using FT-IR spectroscopy

    Dubis, Eligiusz N.; Dubis, Alina T.; Popławski, J.

    2001-09-01

    The infrared study of the aromatic components of hops ( Humulus lupulus) cuticular wax was performed. HATR FT-IR technique for fresh leaves and their extract analysis was applied. Phenylmethyl myristate, 2-phenylethyl myristate and docosyl benzoate were synthesized and used as reference standards. An absorption band in the range of 709-966 cm -1 indicates the presence of aromatic esters in plant cuticular waxes.

  19. Compact large-aperture Fabry-Perot interferometer modules for gas spectroscopy at mid-IR

    Kantojärvi, Uula; Varpula, Aapo; Antila, Tapani; Holmlund, Christer; Mäkynen, Jussi; Näsilä, Antti; Mannila, Rami; Rissanen, Anna; Antila, Jarkko; Disch, Rolf J.; Waldmann, Torsten A.

    2014-03-01

    VTT has developed Fabry-Pérot Interferometers (FPI) for visible and infrared wavelengths since 90's. Here we present two new platforms for mid-infrared gas spectroscopy having a large optical aperture to provide high optical throughput but still enabling miniaturized instrument size. First platform is a tunable filter that replaces a traditional filter wheel, which operates between wavelengths of 4-5 um. Second platform is for correlation spectroscopy where the interferometer provides a comb-like transmission pattern mimicking absorption of diatomic molecules at the wavelength range of 4.7-4.8 um. The Bragg mirrors have 2-4 thin layers of polysilicon and silicon oxide.

  20. Vibrational spectroscopy at interfaces by IR-VIS sum-frequency generation using CLIO FEL

    IR-vis sum-frequency generation (SFG) has developed into a versatile technique for probing the vibrational structure of interfaces. To overcome the limited spectral range accessible by benchtop IR lasers, we have developed an SFG spectrometer that makes use of the broad band tuneable infrared beam provided by the CLIO-FEL. We will evaluate the gain in sensitivity of the FEL-SFG spectrometer in comparison to that of benchtop lasers, taking account of the surface damage by laser heating. Thereafter, we review the different research projects undertaken using this facility: (1) The interface selectivity of SFG makes it particularly suitable for probing buried liquid/solid interface. We took advantage of the spectrometer sensitivity to monitor the electrochemical deposition of hydrogen on platinum single crystals at under- and overpotential (2) Because of its sensitivity to the molecular symmetry, SFG allows probing the conformation of self assembled monolayers deposited on metals. We discuss SFG spectra of ω(4-nitroanilino)-dodecane adsorbed on polycrystalline gold and silver films; in the 1550 - 900 cm-1 spectral range. (3) We have undertaken a spectroscopic approach for the investigation of polymer films adhesion on glass. Polyurethane/glass interface is investigated in the 2200 - 1600 cin-1 spectral region. (4) The use of the CLIO FEL allows probing of the vibrational dynamics of the prominent IR active vibrations between 1500 and 500 cm-1 of fullerene epitaxial films. These modes are modified upon charge transfer from the substrate to the C60 molecules. Preliminary SFG spectra of C60/Ag interface are presented. (5) Site specific detection of CO adsorption and CO + O coadsorption on Pd(111) are studied

  1. Mid- and Far-IR Spectroscopy of the Nebular Phase of SN1987A

    Wooden, Diane; Witteborn, Fred C. (Technical Monitor)

    1997-01-01

    The mid- and far-infrared (IR) spectra of the nebular phase of SM 987A spans 250 days through more than 1000 days after the event. Analysis of the spectra, largely obtained from the Kuiper Airborne Observatory, leads to a rich picture of the structure of the supernebula. The evidence for dust grain formation. In the nebula after about 580 days will be reviewed. The dust continuum emission spectrum was gray and dust appears to have condensed in optically thick 'clumps' throughout a significant fraction of the nebula. Additional information is contained in the original extended abstract.

  2. Ultrafast IR Spectroscopy on Aqueous Reverse-Micellar Nano-Droplets

    Cringus, Dan; Milder, Maaike T.W.; Pshenichnikov, Maxim S.; Wiersma, Douwe A.; Lindner, Jörg; Vöhringer, Peter; Kobayashi, Takayoshi; Kobayashi, Tetsuro; Nelson, Keith A.; Okada, Tadashi; Silvestri, Sandro De

    2005-01-01

    The ultrafast dynamics of water nano-droplets (1-10 nm size) of the L2-phase of the ternary mixture H2O-AOT-CCl4 have been studied using frequency-resolved mid-infrared pump-probe spectroscopy in the spectral region of the OH-stretching vibration.

  3. Application of FT-IR Absorption Spectroscopy to Characterize Waste and Biofuels for Pyrolysis and Gasification.

    Kalisz, S.; Svoboda, Karel; Robak, Z.; Baxter, D.; Andersen, L. K.

    -: -, 2007, s. 1-12. [International Conference Fuel from Waste 2007 /6./. Krynica (PL), 24.10.2007-26.10.2007] Institutional research plan: CEZ:AV0Z40720504 Keywords : spectroscopy * waste bio-fuels * gasification Subject RIV: CI - Industrial Chemistry, Chemical Engineering

  4. Utilization of UV and IR Supercontinua in Gas-Phase Subpicosecond Kinetic Spectroscopy

    Glownia, J. H.; Misewich, J.; Sorokin, P. P.

    Through the work of photochemists extending over many decades, there now exists a wealth of information on the various reactions that photoexcited gas phase molecules undergo. Most of this information relates to the product molecules that are formed, either as the direct result of a primary photochemical act, such as photodissociation, or through subsequent secondary reactions, involving collisions with other molecules in the gas. Recently, there has been an extensive effort directed at determining the exact energy distributions of the primary products formed in photodissociation. With the use of nanosecond tunable-laser techniques, such as laser-induced fluorescence (LIF) and coherent anti-Stokes Raman spectroscopy (CARS), scientists have successfully determined the nascent electronic, vibrational, and rotational energy distributions of various diatomic fragments such as CN, OH, NO, and O2 that are directly formed in the photodissociation of many kinds of molecules. The ready availability of high-quality, tunable, nanosecond lasers has made determination of the above-mentioned collisionless energy distributions a relatively straightforward process. The determination of product translational energies has long effectively been handled by angularly resolved time-of-flight (TOF) spectroscopy, or by sub-Doppler resolution spectroscopy, including a recently improved version of the latter, velocity-aligned Doppler spectroscopy (Xu et al., 1986).

  5. Fourier Transform Infrared (FT-IR) Spectroscopy of Atmospheric Trace Gases HCl, NO and SO2

    Haridass, C.; Aw-Musse, A.; Dowdye, E.; Bandyopadhyay, C.; Misra, P.; Okabe, H.

    1998-01-01

    Fourier Transform Infrared (FT-IR) spectral data have been recorded in the spectral region 400-4000/cm of hydrogen chloride and sulfur dioxide with I/cm resolution and of nitric oxide with 0.25 cm-i resolution, under quasi-static conditions, when the sample gas was passed through tubings of aluminum, copper, stainless steel and teflon. The absorbance was measured for the rotational lines of the fundamental bands of (1)H(35)Cl and (1)H(37)Cl for pressures in the range 100-1000 Torr and for the (14)N(16)O molecule in the range 100-300 Torr. The absorbance was also measured for individual rotational lines corresponding to the three modes of vibrations (upsilon(sub 1) - symmetric stretch, upsilon(sub 2) - symmetric bend, upsilon(sub 3) - anti-symmetric stretch) of the SO2 molecule in the pressure range 25-150 Torr. A graph of absorbance versus pressure was plotted for the observed rotational transitions of the three atmospherically significant molecules, and it was found that the absorbance was linearly proportional to the pressure range chosen, thereby validating Beer's law. The absorption cross-sections were determined from the graphical slopes for each rotational transition recorded for the HCl, NO and SO2 species. Qualitative and quantitative spectral changes in the FT-IR data will be discussed to identify and characterize various tubing materials with respect to their absorption features.

  6. Activation and deactivation of a robust immobilized Cp*Ir-transfer hydrogenation catalyst: a multielement in situ X-ray absorption spectroscopy study.

    Sherborne, Grant J; Chapman, Michael R; Blacker, A John; Bourne, Richard A; Chamberlain, Thomas W; Crossley, Benjamin D; Lucas, Stephanie J; McGowan, Patrick C; Newton, Mark A; Screen, Thomas E O; Thompson, Paul; Willans, Charlotte E; Nguyen, Bao N

    2015-04-01

    A highly robust immobilized [Cp*IrCl2]2 precatalyst on Wang resin for transfer hydrogenation, which can be recycled up to 30 times, was studied using a novel combination of X-ray absorption spectroscopy (XAS) at Ir L3-edge, Cl K-edge, and K K-edge. These culminate in in situ XAS experiments that link structural changes of the Ir complex with its catalytic activity and its deactivation. Mercury poisoning and "hot filtration" experiments ruled out leached Ir as the active catalyst. Spectroscopic evidence indicates the exchange of one chloride ligand with an alkoxide to generate the active precatalyst. The exchange of the second chloride ligand, however, leads to a potassium alkoxide-iridate species as the deactivated form of this immobilized catalyst. These findings could be widely applicable to the many homogeneous transfer hydrogenation catalysts with Cp*IrCl substructure. PMID:25768298

  7. Chemical Sensors Based on IR Spectroscopy and Surface-Modified Waveguides

    Lopez, Gabriel P.; Niemczyk, Thomas

    1999-01-01

    Sol-gel processing techniques have been used to apply thin porous films to the surfaces of planar infrared (IR) waveguides to produce widely useful chemical sensors. The thin- film coating serves to diminish the concentration of water and increase the concentration of the analyte in the region probed by the evanescent IR wave. These porous films are composed of silica, and therefore, conventional silica surface modification techniques can be used to give the surface a specific functional character. The sol-gel film was surface-modified to make the film highly hydrophobic. These sensors were shown to be capable of detecting non-polar organic analytes, such as benzonitrile, in aqueous solution with detection limits in the ppb range. Further, these porous sol-gel structures allow the analytes to diffuse into and out of the films rapidly, thus reaching equilibrium in less than ten seconds. These sensors are unique because of the fact that their operation is based on the measurement of an IR absorption spectrum. Thus, these sensors are able to identify the analytes as well as measure concentration with high sensitivity. These developments have been documented in previous reports and publications. Recently, we have also targeted detection of the polar organic molecules acetone and isopropanol in aqueous solution. Polar organics are widely used in industrial and chemical processes, hence it is of interest to monitor their presence in effluents or decontamination process flows. Although large improvements in detection limits were expected with non-polar organic molecules in aqueous solutions using very hydrophobic porous sol-gel films on silicon attenuated total reflectance (Si ATR) waveguides, it was not as clear what the detection enhancements might be for polar organic molecules. This report describes the use of modified sol-gel-coated Si ATR sensors for trace detection and quantitation of small polar organic molecules in aqueous solutions. The detection of both acetone

  8. GEL-STATE NMR OF BALL-MILLED WHOLE CELL WALLS IN DMSO-d6 USING 2D SOLUTION-STATE NMR SPECTROSCOPY

    Plant cell walls were used for obtaining 2D solution-state NMR spectra without actual solubilization or structural modification. Ball-milled whole cell walls were swelled directly in the NMR tube with DMSO-d6 where they formed a gel. There are relatively few gel-state NMR studies. Most have involved...

  9. Studies of Eu2O3 - Bi2O3 - B2O3 glasses using Raman and IR spectroscopy

    The bismuth borate (3Bi2O3·B2O3) glasses were prepared with different concentrations of Eu3+. The structure of these systems were investigated by Raman and IR spectroscopy. The structural study reveals that the glasses contain BiO3, BiO6, BO3, BO4 and Eu-O structural units. For the samples with a higher content of Eu2O3, the spectra became very large indicating a more disordered structure. The hygroscopic character of the 3Bi2O3·B2O3 glass matrix and the progressive decrease of this behaviour with increasing the Eu2O3 content was observed. Therefore, we conclude that the europium oxide acts as a network modifier in these glasses. (authors)

  10. Impact of Humidity on Quartz-Enhanced Photoacoustic Spectroscopy Based CO Detection Using a Near-IR Telecommunication Diode Laser

    Xukun Yin

    2016-01-01

    Full Text Available A near-IR CO trace gas sensor based on quartz-enhanced photoacoustic spectroscopy (QEPAS is evaluated using humidified nitrogen samples. Relaxation processes in the CO-N2-H2O system are investigated. A simple kinetic model is used to predict the sensor performance at different gas pressures. The results show that CO has a ~3 and ~5 times slower relaxation time constant than CH4 and HCN, respectively, under dry conditions. However, with the presence of water, its relaxation time constant can be improved by three orders of magnitude. The experimentally determined normalized detection sensitivity for CO in humid gas is 1.556 × 10 − 8   W ⋅ cm − 1 / Hz 1 / 2 .

  11. Hot Carrier Dynamics in the X Valley in Si and Ge Measured by Pump-IR-Probe Absorption Spectroscopy

    Wang, W. B.; Cavicchia, M. A.; Alfano, R. R.

    1996-01-01

    Si is the semiconductor of choice for nanoelectronic roadmap into the next century for computer and other nanodevices. With growing interest in Si, Ge, and Si(sub m)Ge(sub n) strained superlattices, knowledge of the carrier relaxation processes in these materials and structures has become increasingly important. The limited time resolution for earlier studies of carrier dynamics in Ge and Si, performed using Nd:glass lasers, was not sufficient to observe the fast cooling processes. In this paper, we present a direct measurement of hot carrier dynamics in the satellite X valley in Si and Ge by time-resolved infrared(IR) absorption spectroscopy, and show the potential of our technique to identify whether the X valley is the lowest conduction valley in semiconductor materials and structures.

  12. Mid-IR spectroscopy of T Tauri stars in Chamealeon I: evidence for processed dust at the earliest stages

    Meeus, G; Bouwman, J; Natta, A

    2003-01-01

    We present mid-IR spectroscopy of three T Tauri stars in the young Chamealeon I dark cloud obtained with TIMMI2 on the ESO 3.6m telescope. In these three stars, the silicate emission band at 9.7 micron is prominent. We model it with a mixture of amorphous olivine grains of different size, crystalline silicates and silica. The fractional mass of these various components change widely from star to star. While the spectrum of CR Cha is dominated by small amorphous silicates, in VW Cha (and in a lesser degree in Glass I), there is clear evidence of a large amount of processed dust in the form of crystalline silicates and large amorphous grains. This is the first time that processed dust has been detetected in very young T Tauri stars (~ 1 Myr).

  13. Characterization of inorganic species in coal by laser-induced breakdown spectroscopy using UV and IR radiations

    In this work, the capability of laser-induced breakdown spectroscopy for process control in a thermal power plant is presented through quantitative compositional characterization of the coal used for combustion. Laser-induced emission signal of seven samples with a range of concentrations was calibrated for quantification purposes. The eighth sample was subsequently analyzed five times as unknown in order to determine the precision and accuracy of the measurements. Two modes of operation, dynamic and static and two laser wavelengths, 1064 nm and 355 nm were employed in this study for comparison. The results revealed that UV wavelength provided better results than IR radiation in terms of accuracy for the quantification of inorganic species in coal after the comparison with conventional atomic absorption spectrometry characterization

  14. Highly Stable, All-fiber, High Power ZBLAN Supercontinuum Source Reaching 4.75 µm used for Nanosecond mid-IR Spectroscopy

    Moselund, Peter M.; Petersen, Christian; Leick, Lasse; Dam, Jeppe Seidelin; Tidemand-Lichtenberg, Peter; Pedersen, Christian

    2013-01-01

    We demonstrate compact all-fiber mid-IR supercontinuum generation up to 4.75 μm with 1.2 W output power during hundreds of hours. This source is applied to upconversion spectroscopy using the energy corresponding to a single pulse.......We demonstrate compact all-fiber mid-IR supercontinuum generation up to 4.75 μm with 1.2 W output power during hundreds of hours. This source is applied to upconversion spectroscopy using the energy corresponding to a single pulse....

  15. Following [FeFe] Hydrogenase Active Site Intermediates by Time-Resolved Mid-IR Spectroscopy.

    Mirmohades, Mohammad; Adamska-Venkatesh, Agnieszka; Sommer, Constanze; Reijerse, Edward; Lomoth, Reiner; Lubitz, Wolfgang; Hammarström, Leif

    2016-08-18

    Time-resolved nanosecond mid-infrared spectroscopy is for the first time employed to study the [FeFe] hydrogenase from Chlamydomonas reinhardtii and to investigate relevant intermediates of the enzyme active site. An actinic 355 nm, 10 ns laser flash triggered photodissociation of a carbonyl group from the CO-inhibited state Hox-CO to form the state Hox, which is an intermediate of the catalytic proton reduction cycle. Time-resolved infrared spectroscopy allowed us to directly follow the subsequent rebinding of the carbonyl, re-forming Hox-CO, and determine the reaction half-life to be t1/2 ≈ 13 ± 5 ms at room temperature. This gives direct information on the dynamics of CO inhibition of the enzyme. PMID:27494400

  16. Study of the processes of carbonization and oxidation of porous silicon by Raman and IR spectroscopy

    Porous silicon layers were produced by electrochemical etching of single-crystal silicon wafers with the resistivity 10 Ω cm in the aqueous-alcohol solution of hydrofluoric acid. Raman spectroscopy and infrared absorption spectroscopy are used to study the processes of interaction of porous silicon with undiluted acetylene at low temperatures and the processes of oxidation of carbonized porous silicon by water vapors. It is established that, even at the temperature 550°C, the silicon-carbon bonds are formed at the pore surface and the graphite-like carbon condensate emerges. It is shown that the carbon condensate inhibits oxidation of porous silicon by water vapors and contributes to quenching of white photoluminescence in the oxidized carbonized porous silicon nanocomposite layer.

  17. Sensing the Structural Differences in Cellulose from Apple and Bacterial Cell Wall Materials by Raman and FT-IR Spectroscopy

    Artur Zdunek

    2011-05-01

    Full Text Available Raman and Fourier Transform Infrared (FT-IR spectroscopy was used for assessment of structural differences of celluloses of various origins. Investigated celluloses were: bacterial celluloses cultured in presence of pectin and/or xyloglucan, as well as commercial celluloses and cellulose extracted from apple parenchyma. FT-IR spectra were used to estimate of the Iβ content, whereas Raman spectra were used to evaluate the degree of crystallinity of the cellulose. The crystallinity index (XCRAMAN% varied from −25% for apple cellulose to 53% for microcrystalline commercial cellulose. Considering bacterial cellulose, addition of xyloglucan has an impact on the percentage content of cellulose Iβ. However, addition of only xyloglucan or only pectins to pure bacterial cellulose both resulted in a slight decrease of crystallinity. However, culturing bacterial cellulose in the presence of mixtures of xyloglucan and pectins results in an increase of crystallinity. The results confirmed that the higher degree of crystallinity, the broader the peak around 913 cm−1. Among all bacterial celluloses the bacterial cellulose cultured in presence of xyloglucan and pectin (BCPX has the most similar structure to those observed in natural primary cell walls.

  18. Hydration dynamics of aqueous glucose probed with polarization-resolved fs-IR spectroscopy

    Groot, C. C. M.; Bakker, H. J.

    2014-06-01

    The dynamics of water in aqueous solutions of glucose have been investigated using polarization-resolved femtosecond infrared spectroscopy of the hydroxyl stretch vibrations of water and glucose. Using reference measurements on solutions of glucose in dimethylsulfoxide and a spectral decomposition model, we are able to distinguish the reorientation dynamics of the glucose and water hydroxyl groups. We find that the water reorientation dynamics strongly slow down in the presence of glucose.

  19. Laser Induced Breakdown Spectroscopy of Germane Plasma Induced by IR CO2 Pulsed Laser

    Santos, M.; Diaz, L.; Camacho, J.J.; Poyato, J.M.; Pola, Josef; Křenek, Tomáš

    2010-01-01

    Roč. 88, č. 4 (2010), s. 811-821. ISSN 0947-8396 Grant ostatní: DGICYT(ES) MEC:CTQ2008-05393; DGICYT(ES) MEC:CTQ2007-60177 Institutional research plan: CEZ:AV0Z40720504 Keywords : laser breakdown spectroscopy * germane * gas-breadown Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.765, year: 2010

  20. High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity

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

    2015-01-01

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micron CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold (~4K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions enhanced with a Fermi-resonance treatment that utilises intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination ...

  1. Vibrational structure of C 84 and Sc 2@C 84 analyzed by IR spectroscopy

    Hulman, M.; Pichler, T.; Kuzmany, H.; Zerbetto, F.; Yamamoto, E.; Shinohara, H. N.

    1997-06-01

    The isomer III of Sc 2@C 84 was separated by multi-cycle HPLC purification. We present temperature dependent IR absorption measurements of Sc 2@C 84 which have been performed between 50 and 300 K and between 400 and 5000 cm -1, respectively. The vibrational structure of the endohedral compound is compared to the structure of unfilled C 84. We find a strong overall broadening of the vibrational modes in Sc 2@C 84. Also some of the vibrational absorption lines are strongly enhanced if compared to the spectrum for the empty cage. With decreasing temperature, a dramatic narrowing of the lines in the spectral range between 700 and 800 cm -1 is observed.

  2. Detection of no and S-Nitrosocompounds Using Mid-Ir Cavity Ring-Down Spectroscopy

    Stsiapura, Vitali; Shuali, Vincent K.; Ziegler, Angela; Lehmann, Kevin K.; Gaston, Benjamin M.

    2013-06-01

    Metabolic reactions of S-nitrosothiols have received much attention in biochemistry and medicine since S-nitrosocompounds can act not only as donors of nitric oxide (NO) in an organism but can themselves be involved in signal transduction. In the past few decades, the primary means of detecting S-nitrosocompounds in biological media has been through chemiluminescence detection of NO, a technique that limits the sensitivity to ppb levels and is not able to trace isotopologues of NO. Here we present a cw-CRD instrument for detection of NO isotopologues released from S-nitrosocompounds with a sensitivity of 27 pptv of NO in 100 torr He (after averaging of ˜400 ringdowns). A mid-IR ec-QCL laser (Daylight Solutions) is used to excite the ringdown cavity of finesse ˜10000 and probe the NO fundamental ro-vibrational band in the 5.2 - 5.3 μm range.

  3. Rapid Quantitative Determination of Squalene in Shark Liver Oils by Raman and IR Spectroscopy.

    Hall, David W; Marshall, Susan N; Gordon, Keith C; Killeen, Daniel P

    2016-01-01

    Squalene is sourced predominantly from shark liver oils and to a lesser extent from plants such as olives. It is used for the production of surfactants, dyes, sunscreen, and cosmetics. The economic value of shark liver oil is directly related to the squalene content, which in turn is highly variable and species-dependent. Presented here is a validated gas chromatography-mass spectrometry analysis method for the quantitation of squalene in shark liver oils, with an accuracy of 99.0 %, precision of 0.23 % (standard deviation), and linearity of >0.999. The method has been used to measure the squalene concentration of 16 commercial shark liver oils. These reference squalene concentrations were related to infrared (IR) and Raman spectra of the same oils using partial least squares regression. The resultant models were suitable for the rapid quantitation of squalene in shark liver oils, with cross-validation r (2) values of >0.98 and root mean square errors of validation of ≤4.3 % w/w. Independent test set validation of these models found mean absolute deviations of the 4.9 and 1.0 % w/w for the IR and Raman models, respectively. Both techniques were more accurate than results obtained by an industrial refractive index analysis method, which is used for rapid, cheap quantitation of squalene in shark liver oils. In particular, the Raman partial least squares regression was suited to quantitative squalene analysis. The intense and highly characteristic Raman bands of squalene made quantitative analysis possible irrespective of the lipid matrix. PMID:26620374

  4. Verification of Ganoderma (lingzhi) commercial products by Fourier Transform infrared spectroscopy and two-dimensional IR correlation spectroscopy

    Choong, Yew-Keong; Sun, Su-Qin; Zhou, Qun; Lan, Jin; Lee, Han-Lim; Chen, Xiang-Dong

    2014-07-01

    Ganoderma commercial products are typically based on two sources, raw material (powder form and/or spores) and extract (water and/or solvent). This study compared three types of Ganoderma commercial products using 1 Dimensional Fourier Transform infrared and second derivative spectroscopy. The analyzed spectra of Ganoderma raw material products were compared with spectra of cultivated Ganoderma raw material powder from different mushroom farms in Malaysia. The Ganoderma extract product was also compared with three types of cultivated Ganoderma extracts. Other medicinal Ganoderma contents in commercial extract product that included glucan and triterpenoid were analyzed by using FTIR and 2DIR. The results showed that water extract of cultivated Ganoderma possessed comparable spectra with that of Ganoderma product water extract. By comparing the content of Ganoderma commercial products using FTIR and 2DIR, product content profiles could be detected. In addition, the geographical origin of the Ganoderma products could be verified by comparing their spectra with Ganoderma products from known areas. This study demonstrated the possibility of developing verification tool to validate the purity of commercial medicinal herbal and mushroom products.

  5. Probing the structure of a rotaxane with two-dimensional infrared spectroscopy.

    Larsen, Olaf F A; Bodis, Pavol; Buma, Wybren Jan; Hannam, Jeffrey S; Leigh, David A; Woutersen, Sander

    2005-09-20

    Femtosecond 2D-IR spectroscopy has been used to study the structure of a [2]rotaxane composed of a benzylic amide macrocycle that is mechanically interlocked onto a succinamide-based thread. Both the macrocycle and the thread contain carbonyl groups, and by determining the coupling between the stretching modes of these groups from the cross-peaks in the 2D-IR spectrum, the structure of the macrocycle-thread system has been probed. Our results demonstrate that 2D-IR spectroscopy can be used to observe structural changes in molecular devices on a picosecond time scale. PMID:16150716

  6. Diamond coatings for improving molecular and nanoparticle sensitivity of reflectance-based IR spectroscopy

    Kromka, Alexander; Kozak, Halyna; Babchenko, Oleg; Ižák, Tibor; Rezek, Bohuslav

    Vienna: Vienna University of Technology, 2015 - (Lendl, B.; Koch, C.; Kraft, M.; Ofner, J.; Ramer, G.), s. 470-471 ISBN 978-3-200-04205-6. [International Conference on Advanced Vibrational Spectroscopy /8./ - ICAVS8. Vienna (AT), 12.07.2015-17.07.2015] R&D Projects: GA ČR(CZ) GBP108/12/G108 Institutional support: RVO:68378271 Keywords : diamond thin film * CVD * FTIR * GAR * ATR Subject RIV: BM - Solid Matter Physics ; Magnetism http://www.icavs.org/icavs8/images/program/Abstracts_Poster_web.pdf

  7. IR-spectroscopy as an analytical method for identification of horticultural peat

    The process of selecting different peat types for horticultural purposes involves many physical and chemical determinations. Infrared spectroscopy could be used together with the usual methods for the evaluation of peat quality. Due to the fact that different peats contain different amounts of infrared absorbing functional groups, each peat produces a characteristic spectrum. From the spectrum, one may determine the botanical composition, degree of humification, ash content, cation exchange capacity, nitrogen content and carbon content, of the natural peat. The spectrum also shows whether the peat has been fertilized and limed and in some cases the presence of mineral soil or wetting agent mixed in the peat may be detected

  8. XANES and IR spectroscopy study of the electronic structure and chemical composition of porous silicon on n- and p-type substrates

    Lenshin, A. S., E-mail: lenshinas@phys.vsu.ru; Kashkarov, V. M.; Seredin, P. V. [Voronezh State University (Russian Federation); Spivak, Yu. M.; Moshnikov, V. A. [LETI St. Petersburg State Electrotechnical University (Russian Federation)

    2011-09-15

    The differences in the electronic structure and composition of porous silicon samples obtained under identical conditions of electrochemical etching on the most commonly used n- and p-type substrates with different conductivities are demonstrated by X-ray absorption near-edge spectroscopy (XANES) and Fourier transform IR spectroscopy (FTIR) methods. It is shown that significantly higher oxidation and saturation with hydrogen is observed for the porous layer on n-type substrates.

  9. XANES and IR spectroscopy study of the electronic structure and chemical composition of porous silicon on n- and p-type substrates

    The differences in the electronic structure and composition of porous silicon samples obtained under identical conditions of electrochemical etching on the most commonly used n- and p-type substrates with different conductivities are demonstrated by X-ray absorption near-edge spectroscopy (XANES) and Fourier transform IR spectroscopy (FTIR) methods. It is shown that significantly higher oxidation and saturation with hydrogen is observed for the porous layer on n-type substrates.

  10. Investigation of trap levels in HgCdTe IR detectors through low frequency noise spectroscopy

    Low frequency noise spectroscopy is a valuable tool for studying narrow gap semiconductor materials and devices. In the paper, the method of traps investigation with low frequency noise spectroscopy was presented, together with quantitative analysis of the results obtained for high-operating-temperature, fast response, Hg1−xCdxTe mid-wavelength infrared detectors. The hole trap levels in these devices are Cd-content independent and take the value E T ≅ 140 meV or E T ≅ 40 meV. The level at E T ≅ 140 meV was found for almost all tested detectors. The level around E T = 40 meV was found in two samples. Apart from the hole traps, three electron traps were also found. Their energy levels follow the trend lines E T = 0.35E g(x) and E T = 0.75E g(x). All trap energies are consistent with the results reported in the literature for Hg1−xCdxTe devices. (paper)

  11. High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons: The Realm of Anharmonicity

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

    2016-01-01

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micrometers CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold ((is) approximately 4K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions enhanced with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main modes that fall within 0.5% of the experimental frequencies. The implications for the Aromatic Infrared Bands, specifically the 3-m band are discussed.

  12. Carbonization and demineralization of coals: A study by means of FT–IR spectroscopy

    V Gómez-Serrano; M C Fernández-González; M L Rojas-Cervantes; M F Alexandre-Franco; A Macías-García

    2003-12-01

    Coal basically consists of two parts-a crystalline, inorganic part, and an amorphous, organic part. Based on this, we intended to study the changes that occurred on the composition and on the chemical structure of coals after carbonization at 1000 or 900°C and demineralization treatments with hydrochloric and hydrofluoric acids. For this, four coals of different categories (or levels) were chosen: semianthracite (A–O) and high volatile bituminous coal (B–O), which are high level coals, and lignite (Li–O) and leonardite (Le–O), these being low level coals. The coals were first analysed in terms of their proximate and elemental compositions and then carbonized and demineralized. Also, the starting coals and the prepared samples were examined by infrared spectroscopy. In addition, a study of the optimization of the application of this technique for only A–O was carried out. For A–O and B–O, the spectra recorded intense absorption bands that are ascribable to vibration modes in mineral components as quartz and aluminosilicates, such as kaolinite. For Li–O and Le–O, the spectra displayed some other bands as well, also quite intense, which have been assigned to bond vibrations in functional groups and structures of their organic part. The carbonization of the coals resulted in significant changes in their inorganic part as the content of quartz increased and the content of aluminosilicates decreased. In addition, the thermal decomposition of mineral carbonates occurred. The carbonization greatly affects the organic part of the coals, especially in Li–O and Le–O, as most functional groups and structures are not thermally stable under heating conditions. With regard to demineralization, HF is a more effective agent than HCl, achieving products with higher organic content. The mass losses are higher in Li–O and Le–O than in A–O and B–O. So, the infrared spectroscopy allows the analysis of both inorganic and organic parts of the coals and of

  13. Action spectroscopy of gas-phase carboxylate anions by multiple photon IR electron detachment/attachment

    Steill, Jeffrey D

    2008-01-01

    We report on a form of gas-phase anion action spectroscopy based on infrared multiple photon electron detachment and subsequent capture of the free electrons by a neutral electron scavenger in a Fourier Transform Ion Cyclotron Resonance (FTICR) mass spectrometer. This method allows one to obtain background-free spectra of strongly bound anions, for which no dissociation channels are observed. The first gas-phase spectra of the acetate and propionate anions are presented using SF6 as electron scavenger and a free electron laser as source of intense and tunable infrared radiation. To validate the method, we compare infrared spectra obtained through multiple photon electron detachment/attachment and multiple photon dissociation for the benzoate anion. In addition, different electron acceptors are used, comparing both associative and dissociative electron capture. The relative energies of dissociation (by CO2 loss) and electron detachment are investigated for all three anions by DFT and CCSD(T) methods. DFT calcu...

  14. Qualitative application based on IR spectroscopy for bone sample quality control in radiocarbon dating

    Bone samples suffer from contamination and deterioration, depending on their conservation state and previous restoration and consolidation processes. The sample preparation laboratory of the CEDAD (Center for Dating and Diagnostics) of University of Lecce is developing a quality control protocol for bone samples based on Fourier transform infrared (FTIR) spectroscopy to identify the presence of collagen in bone samples and to assess its quality. FTIR measurements were carried out on collagen extracted from many ancient samples dated at CEDAD. Efforts to shift the FTIR quality control test from the filtration step to a check-in treatment are proceeding to optimize the time for preparation and to reduce the overall turnaround time. A standard fast demineralization treatment was set up and applied to a variety of ancient samples of different origin and age

  15. Qualitative application based on IR spectroscopy for bone sample quality control in radiocarbon dating

    Gianfrate, G.; D'Elia, M.; Quarta, G.; Giotta, L.; Valli, L.; Calcagnile, L.

    2007-06-01

    Bone samples suffer from contamination and deterioration, depending on their conservation state and previous restoration and consolidation processes. The sample preparation laboratory of the CEDAD (Center for Dating and Diagnostics) of the University of Lecce is developing a quality control protocol for bone samples based on Fourier transform infrared (FTIR) spectroscopy to identify the presence of collagen in bone samples and to assess its quality. FTIR measurements were carried out on collagen extracted from many ancient samples dated at CEDAD. Efforts to shift the FTIR quality control test from the filtration step to a check-in treatment are proceeding to optimize the time for preparation and to reduce the overall turnaround time. A standard fast demineralization treatment was set up and applied to a variety of ancient samples of different origin and age.

  16. Endohedral fullerenes: a concurrent characterization by means of synchrotron radiation X-ray and IR spectroscopy

    Xu, Wei; Marcelli, Augusto; Liu, Lei; Wang, Chunru; Wu, Ziyu

    2013-04-01

    Endohedral Metal Fullerenes exhibit a great variety of physical and chemical properties depending on the metal inserted into the cage. These systems are molecular conductors, magnets, ferroelectrics and also superconductors representing extremely promising materials for advanced technologies such as nano-medicine. Here we present temperature-dependent XANES and FTIR investigations of two La@C82 EMF isomers. The combinatorial investigation shows that guest ions move inside the cage perturbing the vibrational states of the carbon cage due to the charge transfer dynamics. Moreover, the principal component analysis points out a discrepancy between temperature-dependent FTIR and XANES based on the occurrence of a non-equilibrium process between charge transfer and cage dynamics. We propose to perform simultaneous time-resolved X-ray and infrared spectroscopy studies to resolve the complex interplay among charge, structure and electric properties of these systems.

  17. Evaluation of fourier transform infrared (FT-IR) spectroscopy and chemometrics as a rapid approach for subtyping E. coli O157:H7 isolates

    The importance of tracking outbreaks of foodborne illness and the emergence of new virulent subtypes of foodborne pathogens have created the need for rapid and reliable subtyping methods for Escherichia coli O157:H7. Fourier transform infrared (FT-IR) spectroscopy coupled with multivariate statistic...

  18. Discovering [superscript 13]C NMR, [superscript 1]H NMR, and IR Spectroscopy in the General Chemistry Laboratory through a Sequence of Guided-Inquiry Exercises

    Iler, H. Darrell; Justice, David; Brauer, Shari; Landis, Amanda

    2012-01-01

    This sequence of three guided-inquiry labs is designed for a second-semester general chemistry course and challenges students to discover basic theoretical principles associated with [superscript 13]C NMR, [superscript 1]H NMR, and IR spectroscopy. Students learn to identify and explain basic concepts of magnetic resonance and vibrational…

  19. Classification and structural analysis of live and dead salmonella cells using fourier transform infrared (FT-IR) spectroscopy and principle component analysis (PCA)

    Fourier Transform Infrared Spectroscopy (FT-IR) was used to detect Salmonella typhimurium and Salmonella enteritidis foodborne bacteria and distinguish between live and dead cells of both serotypes. Bacteria were loaded individually on the ZnSe Attenuated Total Reflection (ATR) crystal surface and s...

  20. A spectroelectrochemical cell for ultrafast two-dimensional infrared spectroscopy

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported

  1. The studies of FT-IR and CD spectroscopy on catechol oxidase I from tobacco

    Xiao, Hourong; Xie, Yongshu; Liu, Qingliang; Xu, Xiaolong; Shi, Chunhua

    2005-10-01

    A novel copper-containing enzyme named COI (catechol oxidase I) has been isolated and purified from tobacco by extracting acetone-emerged powder with phosphate buffer, centrifugation at low temperature, ammonium sulfate fractional precipitation, and column chromatography on DEAE-sephadex (A-50), sephadex (G-75), and DEAE-celluse (DE-52). PAGE, SDS-PAGE were used to detect the enzyme purity, and to determine its molecular weight. Then the secondary structures of COI at different pH, different temperatures and different concentrations of guanidine hydrochloride (GdnHCl) were studied by the FT-IR, Fourier self-deconvolution spectra, and circular dichroism (CD). At pH 2.0, the contents of both α-helix and anti-parallel β-sheet decrease, and that of random coil increases, while β-turn is unchanged compared with the neutral condition (pH 7.0). At pH 11.0, the results indicate that the contents of α-helix, anti-parallel β-sheet and β-turn decrease, while random coil structure increases. According to the CD measurements, the relative average fractions of α-helix, anti-parallel β-sheet, β-turn/parallel β-sheet, aromatic residues and disulfide bond, and random coil/γ-turn are 41.7%, 16.7%, 23.5%, 11.3%, and 6.8% at pH 7.0, respectively, while 7.2%, 7.7%, 15.2%, 10.7%, 59.2% at pH 2.0, and 20.6%, 9.5%, 15.2%, 10.5%, 44.2% at pH 11.0. Both α-helix and random coil decrease with temperature increasing, and anti-parallel β-sheet increases at the same time. After incubated in 6 mol/L guanidine hydrochloride for 30 min, the fraction of α-helix almost disappears (only 1.1% left), while random coil/γ-turn increases to 81.8%, which coincides well with the results obtained through enzymatic activity experiment.

  2. Hubble Space Telescope Near-IR Transmission Spectroscopy of the Super-Earth HD 97658b

    Knutson, Heather A; Kreidberg, Laura; Kempton, Eliza M -R; McCullough, P R; Fortney, Jonathan J; Bean, Jacob L; Gillon, Michael; Homeier, Derek; Howard, Andrew W

    2014-01-01

    Recent results from the Kepler mission indicate that super-Earths (planets with masses between 1-10 times that of the Earth) are the most common kind of planet around nearby Sun-like stars. These planets have no direct solar system analogue, and are currently one of the least well-understood classes of extrasolar planets. Many super-Earths have average densities that are consistent with a broad range of bulk compositions, including both water-dominated worlds and rocky planets covered by a thick hydrogen and helium atmosphere. Measurements of the transmission spectra of these planets offer the opportunity to resolve this degeneracy by directly constraining the scale heights and corresponding mean molecular weights of their atmospheres. We present Hubble Space Telescope near-infrared spectroscopy of two transits of the newly discovered transiting super-Earth HD 97658b. We use the Wide Field Camera 3's scanning mode to measure the wavelength-dependent transit depth in thirty individual bandpasses. Our averaged ...

  3. On the accuracy of CO line positions for high resolution IR stellar spectroscopy

    Sauval, A. J.; Farrenq, R.; Guelachvili, G.; Grevesse, N.; Farmer, C. B.; Norton, R. H.

    1992-01-01

    The paper demonstrates the high accuracy of line positions derived from improved sets of Dunham coefficients for the four more abundant isotopic species of carbon monoxide - (C-12)(O-16), (C-13)(O-16), (C-12)(O-18), and (C-12)(O-17) - which are present in the sun and in cool stellar atmospheres. These new spectroscopic constants make it possible to predict very accurate positions of CO lines at any J-values, especially at very high rotational excitation (up to J around 135). Earlier proposed identifications of CO lines at large J-values are checked, and some incorrect identifications in sunspot spectra are found. The present accurate line positions are also compared with predictions from other available sets of molecular constants. It is concluded that the present improved sets of molecular constants are the most appropriate to all problems of high-resolution stellar and solar spectroscopy at any J- and v-values, particularly for synthetic spectra of cool stars.

  4. Optical emission spectroscopy of oxygen plasma induced by IR CO2 pulsed laser

    Camacho, J. J.; Santos, M.; Díaz, L.; Poyato, J. M. L.

    2008-11-01

    Laser-induced breakdown (LIB) spectroscopy in oxygen at room temperature and pressures ranging from 4.6 to 75 kPa was studied using a high-power transverse excitation atmospheric CO2 laser (λ = 9.621 and 10.591 µm τFWHM = 64 ns; power densities ranging from 0.87 to 6.31 GW cm-2). The spectrum of the generated plasma is dominated by emission of strong O, O+ and weak O2+ atomic lines. Excitation temperatures of 31 500 ± 1600 K and 23 000 ± 3000 K were estimated by means of O2+ and O+ ionic lines, respectively. Electron number densities of the order of (3.5-16.5) × 1016 cm-3 were deduced from the Stark broadening of several ionic O+ lines. The characteristics of the spectral emission intensities from different species have been investigated as functions of the oxygen pressure and laser irradiance. Optical breakdown threshold intensities in O2 at 10.591 µm have been determined. The physical processes leading to LIB of oxygen have been analysed.

  5. Optical emission spectroscopy of oxygen plasma induced by IR CO2 pulsed laser

    Laser-induced breakdown (LIB) spectroscopy in oxygen at room temperature and pressures ranging from 4.6 to 75 kPa was studied using a high-power transverse excitation atmospheric CO2 laser (λ = 9.621 and 10.591 μm; τFWHM = 64 ns; power densities ranging from 0.87 to 6.31 GW cm-2). The spectrum of the generated plasma is dominated by emission of strong O, O+ and weak O2+ atomic lines. Excitation temperatures of 31 500 ± 1600 K and 23 000 ± 3000 K were estimated by means of O2+ and O+ ionic lines, respectively. Electron number densities of the order of (3.5-16.5) x 1016 cm-3 were deduced from the Stark broadening of several ionic O+ lines. The characteristics of the spectral emission intensities from different species have been investigated as functions of the oxygen pressure and laser irradiance. Optical breakdown threshold intensities in O2 at 10.591 μm have been determined. The physical processes leading to LIB of oxygen have been analysed.

  6. Hyperfine structure and lifetime measurements in the 4s2nd 2D3/2 Rydberg sequence of Ga I by time-resolved laser spectroscopy

    Liu, Chunqing; Tian, Yanshan; Yu, Qi; Bai, Wanshuang; Wang, Xinghao; Wang, Chong; Dai, Zhenwen

    2016-05-01

    The hyperfine structure (HFS) constants of the 4s2nd 2D3/2 (n=6-18) Rydberg sequence and the 4s26p 2P3/2 level for two isotopes of 69Ga and 71Ga atoms were measured by means of the time-resolved laser-induced fluorescence (TR-LIF) technique and the quantum beat method. The observed hyperfine quantum beat spectra were analyzed and the magnetic-dipole HFS constants A as well as the electric-quadrupole HFS constants B of these levels were obtained by Fourier transform and a program for multiple regression analysis. Also using TR-LIF method radiative lifetimes of the above sequence states were determined at room temperature. The measured lifetime values range from 69 to 2279 ns with uncertainties no more than 10%. To our knowledge, the HFS constants of this Rydberg sequence and the lifetimes of the 4s2nd 2D3/2 (n=10-18) levels are reported for the first time. Good agreement between our results and the previous is achieved.

  7. 2D kinematic characterization of a representative sample of local (U)LIRGs. A `kinemetry' analysis based on VIMOS/VLT with integral field spectroscopy.

    Bellocchi, E.; Arribas, S.; Colina, L.; Ascasibar, Y.; Díaz-Beltrán, A.; García Benito, R.; Galbany, L.

    2016-06-01

    The 2D kinematic characterization of a sample of 38 (Ultra) Luminous Infrared Galaxies [(U)LIRGs] systems (51 individual galaxies) at low redshift (=0.022) is carried out with the VIMOS/VLT. The sample encompass a wide variety of morphological types (from isolated disks for low-luminosity LIRGs to a majority of merger remnants for ULIRGs) and nuclear excitations (HII, Seyfert and LINER). Studying the characteristics of (U)LIRGs at low-z allow us a better understanding of the interrelated physical processes involved, and the implications for high-z objects. We present the 2D kinematic properties of the ionized gas phase (Hα) for the whole sample, for which relatively high linear resolution and signal-to-noise (S/N) ratio can be achieved (Bellocchi+2013). Then, we discussed the results obtained when applying the "kinemetry" method (Krajnovic+2006), along with the kinematic criteria used by Shapiro+2008 ("unweighted") and Bellocchi+2012 ("weighted") to distinguish between "rotation-dominated disks" and "major mergers", considering the asymmetries in both the velocity field (v) and velocity dispersion (σ) maps (Bellocchi+2016).

  8. An investigation of the effect of silicone oil on polymer intraocular lenses by means of PALS, FT-IR and Raman spectroscopies.

    Chamerski, Kordian; Lesniak, Magdalena; Sitarz, Maciej; Stopa, Marcin; Filipecki, Jacek

    2016-10-01

    The effect of the polydimethylsiloxane (PDMS) based silicone oil, that is widely used in vitreoretinal surgery, on internal structures of the polymer intraocular lenses was investigated. The effect of PDMS was studied on the polymethyl methacrylate (PMMA) rigid lenses and poly(2-hydroxyethyl methacrylate) (PHEMA) flexible lenses. The research was carried out by means of the positron lifetime spectroscopy (PALS) as well as the infrared spectroscopy (FT-IR) and the Raman spectroscopy (RS). The studies involving the use of PALS and FT-IR methods have revealed that the PHEMA based lenses absorbed, whereas the PMMA lenses did not absorb, silicone oil. The results obtained with the use of the RS method were inconclusive, probably due to the too low intensity of the characteristic PDMS bands. The evidence from this study was discussed in terms of physics and related to the clinical use of both silicone oil and intraocular lenses. PMID:27261889

  9. Hubble space telescope near-ir transmission spectroscopy of the super-Earth HD 97658B

    Knutson, Heather A. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Dragomir, Diana [Las Cumbres Observatory Global Telescope Network, Goleta, CA 93117 (United States); Kreidberg, Laura; Bean, Jacob L. [Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States); Kempton, Eliza M.-R. [Department of Physics, Grinnell College, Grinnell, IA 50112 (United States); McCullough, P. R. [Space Telescope Science Institute, Baltimore, MD 21218 (United States); Fortney, Jonathan J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Gillon, Michael [Institut d' Astrophysique et de Géophysique, Universiteé de Liége, Liége 1 (Belgium); Homeier, Derek [Centre de Recherche Astrophysique de Lyon, F-69364 Lyon (France); Howard, Andrew W., E-mail: hknutson@caltech.edu [Institute for Astronomy, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

    2014-10-20

    Recent results from the Kepler mission indicate that super-Earths (planets with masses between 1-10 times that of the Earth) are the most common kind of planet around nearby Sun-like stars. These planets have no direct solar system analogue, and are currently one of the least well-understood classes of extrasolar planets. Many super-Earths have average densities that are consistent with a broad range of bulk compositions, including both water-dominated worlds and rocky planets covered by a thick hydrogen and helium atmosphere. Measurements of the transmission spectra of these planets offer the opportunity to resolve this degeneracy by directly constraining the scale heights and corresponding mean molecular weights of their atmospheres. We present Hubble Space Telescope near-infrared spectroscopy of two transits of the newly discovered transiting super-Earth HD 97658b. We use the Wide Field Camera 3's (WFC3) scanning mode to measure the wavelength-dependent transit depth in 30 individual bandpasses. Our averaged differential transmission spectrum has a median 1σ uncertainty of 23 ppm in individual bins, making this the most precise observation of an exoplanetary transmission spectrum obtained with WFC3 to date. Our data are inconsistent with a cloud-free solar metallicity atmosphere at the 10σ level. They are consistent at the 0.4σ level with a flat line model, as well as effectively flat models corresponding to a metal-rich atmosphere or a solar metallicity atmosphere with a cloud or haze layer located at pressures of 10 mbar or higher.

  10. Hubble space telescope near-ir transmission spectroscopy of the super-Earth HD 97658B

    Recent results from the Kepler mission indicate that super-Earths (planets with masses between 1-10 times that of the Earth) are the most common kind of planet around nearby Sun-like stars. These planets have no direct solar system analogue, and are currently one of the least well-understood classes of extrasolar planets. Many super-Earths have average densities that are consistent with a broad range of bulk compositions, including both water-dominated worlds and rocky planets covered by a thick hydrogen and helium atmosphere. Measurements of the transmission spectra of these planets offer the opportunity to resolve this degeneracy by directly constraining the scale heights and corresponding mean molecular weights of their atmospheres. We present Hubble Space Telescope near-infrared spectroscopy of two transits of the newly discovered transiting super-Earth HD 97658b. We use the Wide Field Camera 3's (WFC3) scanning mode to measure the wavelength-dependent transit depth in 30 individual bandpasses. Our averaged differential transmission spectrum has a median 1σ uncertainty of 23 ppm in individual bins, making this the most precise observation of an exoplanetary transmission spectrum obtained with WFC3 to date. Our data are inconsistent with a cloud-free solar metallicity atmosphere at the 10σ level. They are consistent at the 0.4σ level with a flat line model, as well as effectively flat models corresponding to a metal-rich atmosphere or a solar metallicity atmosphere with a cloud or haze layer located at pressures of 10 mbar or higher.

  11. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 1: Slant-columns and their ratios

    Stremme, W.; Krueger, A.; Harig, R.; Grutter, M.

    2012-01-01

    The composition and emission rates of volcanic gas plumes provide insight of the geologic internal activity, atmospheric chemistry, aerosol formation and radiative processes around it. Observations are necessary for public security and the aviation industry. Ground-based thermal emission infrared spectroscopy, which uses the radiation of the volcanic gas itself, allows for continuously monitoring during day and night from a safe distance. We present measurements on Popocatép...

  12. Volcanic SO2 and SiF4 visualization and their ratio monitored using 2-D thermal emission spectroscopy

    Grutter, M.; Harig, R.; Krueger, A.; Stremme, W.

    2011-01-01

    The composition and emission rates of volcanic gas plumes provide insight of the geologic internal activity, atmospheric chemistry, aerosol formation and radiative processes around it. Observations are necessary for public security and the aviation industry. Ground-based thermal emission infrared spectroscopy, which uses the radiation of the volcanic gas itself, allows for continuously monitoring during day and night from a save distance. We present measurements on Popocatépetl volcano based ...

  13. Structural determination of prunusins A and B, new C-alkylated flavonoids from Prunus domestica, by 1D and 2D NMR spectroscopy.

    Mahmood, Azhar; Fatima, Itrat; Kosar, Shaheen; Ahmed, Rehana; Malik, Abdul

    2010-02-01

    Prunusins A (1) and B (2), the new C-alkylated flavonoids, have been isolated from the seed kernels of Prunus domestica. Their structures were assigned from (1)H and (13)C nuclear magnetic resonating spectra, DEPT and by correlation spectroscopy, HMQC and HMBC experiments. 3, 5, 7, 4'-Tetrahydroxyflavone (3) and 3, 5, 7-trihydroxy-8, 4'-dimethoxyflavone (4) have also been reported from this species. Both compounds (1) and (2) showed significant antifungal activity against pathogenic fungus Trichophyton simmi. PMID:19918802

  14. IGRINS Near-IR High-Resolution Spectroscopy of Multiple Jets around LkH$\\alpha$ 234

    Oh, Heeyoung; Yuk, In-Soo; Park, Byeong-Gon; Park, Chan; Chun, Moo-Young; Pak, Soojong; Kim, Kang-Min; Oh, Jae Sok; Jeong, Ueejeong; Yu, Young Sam; Lee, Jae-Joon; Kim, Hwihyun; Hwang, Narae; Kaplan, Kyle; Pavel, Michael; Mace, Gregory; Lee, Hye-In; Le, Huynh Anh Nguyen; Lee, Sungho; Jaffe, Daniel T

    2016-01-01

    We present the results of high-resolution near-IR spectroscopy toward the multiple outflows around the Herbig Be star Lk{\\Ha} 234 using the Immersion Grating Infrared Spectrograph (IGRINS). Previous studies indicate that the region around Lk{\\Ha} 234 is complex, with several embedded YSOs and the outflows associated with them. In simultaneous H$-$ and K$-$band spectra from HH 167, we detected 5 {\\FeII} and 14 H$_{2}$ emission lines. We revealed a new {\\FeII} jet driven by radio continuum source VLA 3B. Position-velocity diagrams of H$_{2}$ 1$-$0 S(1) $\\lambda$2.122 $\\micron$ line show multiple velocity peaks. The kinematics may be explained by a geometrical bow shock model. We detected a component of H$_{2}$ emission at the systemic velocity (V$_{LSR}$ $=$ $-$10.2 {\\kms}) along the whole slit in all slit positions, which may arise from the ambient photodissociation region. Low-velocity gas dominates the molecular hydrogen emission from knots A and B in HH 167, which is close to the systemic velocity, {\\FeII} ...

  15. Investigation of multilayered polyelectrolyte thin films by means of refractive index measurements, FT-IR spectroscopy and SEM

    Bodurov, I.; Vlaeva, I.; Exner, G.; Uzunova, Y.; Russev, S.; Pilicheva, B.; Viraneva, A.; Yovcheva, T.; Grancharova, Ts; Sotirov, S.; Marudova, M.

    2016-02-01

    Multilayered polyelectrolyte films are promising structures in the biomedical field. In order to meet the demands for biomedical applications, the structures have to be built from biocompatible and/or biodegradable, nontoxic starting materials, possessing some specific functional properties, depending on the particular application. In the present study, the multilayered polyelectrolyte films with potential use as buccal bioadhesive drug delivery systems were investigated. They were prepared via layer-by-layer deposition of successive nanolayers onto substrate. Three different biopolymers were used. The substrate, from poly(lactic acid), was solvent casted. After that, it was subjected to corona treatment, which ensures surface charge excess for the multilayer deposition. The nanolayers were prepared either from 0.01 g/L solutions of chitosan or 0.05 g/L xanthan. Acetate buffer (pH 4.5 and ionic strength 1 M) was used as a solvent. The substrate was dipped successively into one of the solutions, allowing formation of polyelectrolyte complexes of chitosan (polycation) and xanthan (polyanion). The substrates was treated in negative corona. The multilayered structures consisted of 8, 9, 14, 15 or 20 nanolayers. Number of techniques, such refractive index measurements, FT- IR spectroscopy and SEM morphology were employed in order to monitor the properties of the so prepared multilayered polyelectrolyte films.

  16. FT-IR spectroscopy and multivariate analysis as an auxiliary tool for diagnosis of mental disorders: Bipolar and schizophrenia cases

    Ogruc Ildiz, G.; Arslan, M.; Unsalan, O.; Araujo-Andrade, C.; Kurt, E.; Karatepe, H. T.; Yilmaz, A.; Yalcinkaya, O. B.; Herken, H.

    2016-01-01

    In this study, a methodology based on Fourier-transform infrared spectroscopy and principal component analysis and partial least square methods is proposed for the analysis of blood plasma samples in order to identify spectral changes correlated with some biomarkers associated with schizophrenia and bipolarity. Our main goal was to use the spectral information for the calibration of statistical models to discriminate and classify blood plasma samples belonging to bipolar and schizophrenic patients. IR spectra of 30 samples of blood plasma obtained from each, bipolar and schizophrenic patients and healthy control group were collected. The results obtained from principal component analysis (PCA) show a clear discrimination between the bipolar (BP), schizophrenic (SZ) and control group' (CG) blood samples that also give possibility to identify three main regions that show the major differences correlated with both mental disorders (biomarkers). Furthermore, a model for the classification of the blood samples was calibrated using partial least square discriminant analysis (PLS-DA), allowing the correct classification of BP, SZ and CG samples. The results obtained applying this methodology suggest that it can be used as a complimentary diagnostic tool for the detection and discrimination of these mental diseases.

  17. A Study on the Surface Structures of Viscose-based Activated Carbon Fiber by FT-IR Spectroscopy and XPS

    黄强; 黄永秋; 潘鼎

    2004-01-01

    Using viscose fiber (VF) as starting material and common steam as activating agent, formation of oxygen structures in activated carbon fiber is investigated. In the preparation of samples, VF was first heated at temperatures between 450℃ and 900℃ in N2 artmosphere. Then, in a successive activation stage, the product carbonized at 600℃ was activated in steam at 450 - 900℃ for 30 min, and at 600℃for 5- 30 min. The other carbonization products were activated at 600 and 900℃ for 30 min respectively. The products activated at 900℃ were then activated at 450℃ for 30 min again. The starting material, carbonized products and all activation products were examined by FT-IR spectroscopy and some products were examined by X-ray photoelectron spectroscope (XPS). And the yields of the carbonized and activated products were calculated. By analysing these spectra, the amount of oxygen-containing functional groups of the activated products attained under various activation time, various activation temperature and various previous carbonization temperature was determined.

  18. Three-component system of uranyl trichlor-acetate-water-tri-n-butylphosphate (IR-spectroscopy investigation)

    Baluev, A.V.; Lumpov, A.A.; Suglobova, I.G.

    1984-01-01

    Phase equilibria in the three-component system: uranyl trichlor-acetate-water-tri-n-butylphosphate at 25 deg C have been considered. The phase diagram is characterized by convergence of the regions of unsaturated aqueous- and organic solutions and formation of a closed binodal curve. Using IR spectroscopy, the processes of hydration-solvation during dissolving and extraction of the salt in the system considered are studied. It is shown, that though for solution of the UO/sub 2/(CCl/sub 3/COO)/sub 2/x1.99TBP) composition an alternative interpretation of TBP coordination relative to uranyl (one or two molecules) is possible, then, practically for the entire solubility range and for a considerable part of the distribution region of the three-component system being considered, the existence of hydrato-solvates takes place. An unusual character of the phase diagram for the system is explained by the hydrate-solvate mechanism of extraction and dissolution processes of uranyl trichloracetate by tributylphosphate.

  19. Three-component system of uranyl trichlor-acetate-water-tri-n-butylphosphate (IR-spectroscopy investigation)

    Phase equilibria in the three-component system: uranyl trichlor-acetate-water-tri-n-butylphosphate at 25 deg C have been considered. The phase diagram is characterized by convergence of the regions of unsaturated aqueous- and organic solutions and formation of a closed binodal curve. Using IR spectroscopy, the processes of hydration-solvation during dissolving and extraction of the salt in the system considered are studied. It is shown, that though for solution of the UO2(CCl3COO)2x1.99TBP) composition an alternative interpretation of TBP coordination relative to uranyl (one or two molecules) is possible, then, practically for the entire solubility range and for a considerable part of the distribution region of the three-component system being considered, the existence of hydrato-solvates takes place. An unusual character of the phase diagram for the system is explained by the hydrate-solvate mechanism of extraction and dissolution processes of uranyl trichloracetate by tributylphosphate

  20. Evaluation of Salmon Adhesion on PET-Metal Interface by ATR, FT-IR, and Raman Spectroscopy

    E. Zumelzu

    2015-01-01

    Full Text Available The material employed in this study is an ecoefficient, environmentally friendly, chromium (VI-free (noncarcinogenic metal polymer. The originality of the research lies in the study of the effect of new production procedures of salmon on metal packaging with multilayer polyethylene terephthalate (PET polymer coatings. Our hypothesis states that the adhesion of postmortem salmon muscles to the PET polymer coating produces surface and structural changes that affect the functionality and limit the useful life of metal containers, compromising therefore their recycling capacity as ecomaterials. This work is focused on studying the effects of the biochemical changes of postmortem salmon on the PET coating and how muscle degradation favors adhesion to the container. The experimental design considered a series of laboratory tests of containers simulating the conditions of canned salmon, chemical and physical tests of food-contact canning to evaluate the adhesion, and characterization of changes in the multilayer PET polymer by electron microscopy, ATR, FT-IR, and Raman spectroscopy analyses. The analyses determined the effect of heat treatment of containers on the loss of freshness of canned fish and the increased adhesion to the container wall, and the limited capability of the urea treatment to remove salmon muscle from the container for recycling purposes.

  1. Single photon infrared emission spectroscopy: a study of IR emission from UV laser excited PAHs between 3 and 15 micrometers

    Cook, D. J.; Schlemmer, S.; Balucani, N.; Wagner, D. R.; Harrison, J. A.; Steiner, B.; Saykally, R. J.

    1998-01-01

    Single-photon infrared emission spectroscopy (SPIRES) has been used to measure emission spectra from polycyclic aromatic hydrocarbons (PAHs). A supersonic free-jet expansion has been used to provide emission spectra of rotationally cold and vibrationally excited naphthalene and benzene. Under these conditions, the observed width of the 3.3-micrometers (C-H stretch) band resembles the bandwidths observed in experiments in which emission is observed from naphthalene with higher rotational energy. To obtain complete coverage of IR wavelengths relevant to the unidentified infrared bands (UIRs), UV laser-induced desorption was used to generate gas-phase highly excited PAHs. Lorentzian band shapes were convoluted with the monochromator-slit function in order to determine the widths of PAH emission bands under astrophysically relevant conditions. Bandwidths were also extracted from bands consisting of multiple normal modes blended together. These parameters are grouped according to the functional groups mostly involved in the vibration, and mean bandwidths are obtained. These bandwidths are larger than the widths of the corresponding UIR bands. However, when the comparison is limited to the largest PAHs studied, the bandwidths are slightly smaller than the corresponding UIR bands. These parameters can be used to model emission spectra from PAH cations and cations of larger PAHs, which are better candidate carriers of the UIRs.

  2. Oxidation of CO over RuO2(110): a reflection-absorption IR spectroscopy study

    Kinetic Monte Carlo (kMC) simulations of heterogeneously catalyzed reactions present a powerful potential for unraveling the reaction mechanism at molecular level. The spatial distribution of the reactants at the catalyst surface can be computed even for pressures which fall outside the scope of standard ultra-high vacuum (UHV) experimental methods. Reflection-Absorption IR Spectroscopy (RAIRS) has been used to study the oxidation of CO over the model catalyst RuO2(110), under experimental conditions entailing a variation by four orders of magnitude in the reactant pressure (from 10-7 to 10-3 mbar). A careful analysis of high pressure RAIRS spectra has led to a rather complete picture of the steady state at the catalyst surface under reaction conditions at 350 K. While an elementary kMC approach has been found satisfactory in accounting for the experimental results, more elaborated first principles (ab initio) kMC treatments have failed to do so. The sources of discrepancy between experiment and first principles theory will be critically discussed.

  3. IR and Vibrational Circular Dichroism Spectroscopy of Matrine- and Artemisinin-Type Herbal Products: Stereochemical Characterization and Solvent Effects.

    Zhang, Yuefei; Poopari, M Reza; Cai, Xiaoli; Savin, Aliaksandr; Dezhahang, Zahra; Cheramy, Joseph; Xu, Yunjie

    2016-04-22

    Five Chinese herbal medicines--matrine, oxymatrine, sophoridine, artemisinin, and dihydroartemisinin--were investigated using vibrational circular dichroism (VCD) experiments and density functional theory calculations to extract their stereochemical information. The three matrine-type alkaloids are available from the dry roots of Sophora flavescens and have long been used in various traditional Chinese herbal medicines to combat diseases such as cancer and cardiac arrhythmia. Artemisinin and the related dihydroartemisinin, discovered in 1979 by Professor Youyou Tu, a 2015 Nobel laureate in medicine, are effective drugs for the treatment of malaria. The VCD measurements were carried out in CDCl3 and DMSO-d6, two solvents with different dielectric constants and hydrogen-bonding characteristics. A "clusters-in-a-liquid" approach was used to model both explicit and implicit solvent effects. The studies show that effectively accounting for solvent effects is critical to using IR and VCD spectroscopy to provide unique spectroscopic features to differentiate the potential stereoisomers of these Chinese herbal medicines. PMID:27070079

  4. Water Hydrogen-Bonding Network Structure and Dynamics at Phospholipid Multibilayer Surface: Femtosecond Mid-IR Pump-Probe Spectroscopy.

    Kundu, Achintya; Błasiak, Bartosz; Lim, Joon-Hyung; Kwak, Kyungwon; Cho, Minhaeng

    2016-03-01

    The water hydrogen-bonding network at a lipid bilayer surface is crucial to understanding membrane structures and its functional activities. With a phospholipid multibilayer mimicking a biological membrane, we study the temperature dependence of water hydrogen-bonding structure, distribution, and dynamics at a lipid multibilayer surface using femtosecond mid-IR pump-probe spectroscopy. We observe two distinguished vibrational lifetime components. The fast component (0.6 ps) is associated with water interacting with a phosphate part, whereas the slow component (1.9 ps) is with bulk-like choline-associated water. With increasing temperature, the vibrational lifetime of phosphate-associated water remains constant though its relative fraction dramatically increases. The OD stretch vibrational lifetime of choline-bound water slows down in a sigmoidal fashion with respect to temperature, indicating a noticeable change of the water environment upon the phase transition. The water structure and dynamics are thus shown to be in quantitative correlation with the structural change of liquid multibilayer upon the gel-to-liquid crystal phase transition. PMID:26859047

  5. Quantification of water and silanol species on various silicas by coupling IR spectroscopy and in-situ thermogravimetry.

    Gallas, Jean-Paul; Goupil, Jean-Michel; Vimont, Alexandre; Lavalley, Jean-Claude; Gil, Barbara; Gilson, Jean-Pierre; Miserque, Olivier

    2009-05-19

    Five silica samples (four precipitated silicas provided by commercial suppliers and one with the MCM-41 structure) have been studied by infrared spectroscopy and by a homemade thermogravimetry-infrared spectrum (TG-IR) setup. The silanol amount, accessibility to water, and different alcohols, and the affinity to water of these various silicas were compared and quantified. TG-IR measurements allowed the precise determination of the integrated molar absorption coefficient of the (nu+delta)OH band, epsilon(nu+delta)OH=(0.16+/-0.01) cm micromol(-1). It is independent of the sample origin and the concentration of silanol groups on silicas. For the precipitated dried samples evacuated at room temperature, the silanol concentration COH varies between 3.6 and 7.0 mmol g(-1). It is 5.3 mmol g(-1) in the case of the MCM-41 sample. Exchange experiments with D2O, followed by back-exchanges with different alcohols (methanol, propan-2-ol, 2-methyl-propan-2-ol, and 3-ethyl-pentan-3-ol) have been followed by infrared spectroscopy. All of the silanols of the MCM-41 sample are accessible to water and alcohol molecules. By contrast, about 20% of the silanols in precipitated samples are not exchanged by D2O (internal silanols). Accessibility decreases with alcohol size; the main effect is relative to methanol. Taking into account the sample specific surface areas and the silanol accessibility to D2O, the surface silanol density of precipitated silicas is close to 8 OH per nm2, at maximum coverage. At variance, the silanol surface density of the MCM silica is much lower, 4 OH per nm2. The TG-IR setup has also been used to determine the amount of water adsorbed on silicas through the intensity of the deltaH2O band. It varies linearly with the concentration of adsorbed water, whatever the silica sample. The integrated molar absorption coefficient of two bands, epsilondeltaH2O=(1.53+/-0.03) cm micromol(-1) and epsilon(nu+delta)H2O=(0.22+/-0.01) cm micromol(-1), have been determined. The

  6. Time-Resolved IR-Absorption Spectroscopy of Hot-Electron Dynamics in Satellite and Upper Conduction Bands in GaP

    Cavicchia, M. A.; Alfano, R. R.

    1995-01-01

    The relaxation dynamics of hot electrons in the X6 and X7 satellite and upper conduction bands in GaP was directly measured by femtosecond UV-pump-IR-probe absorption spectroscopy. From a fit to the induced IR-absorption spectra the dominant scattering mechanism giving rise to the absorption at early delay times was determined to be intervalley scattering of electrons out of the X7 upper conduction-band valley. For long delay times the dominant scattering mechanism is electron-hole scattering. Electron transport dynamics of the upper conduction band of GaP has been time resolved.

  7. Study on Senna alata and its different extracts by Fourier transform infrared spectroscopy and two-dimensional correlation infrared spectroscopy

    Adiana, M. A.; Mazura, M. P.

    2011-04-01

    Senna alata L. commonly known as candle bush belongs to the family of Fabaceae and the plant has been reported to possess anti-inflammatory, analgesic, laxative and antiplatelet-aggregating activity. In order to develop a rapid and effective analysis method for studying integrally the main constituents in the medicinal materials and their extracts, discriminating the extracts from different extraction process, comparing the categories of chemical constituents in the different extracts and monitoring the qualities of medicinal materials, we applied Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy and two-dimensional infrared correlation spectroscopy (2D-IR) to study the main constituents of S. alata and its different extracts (extracted by hexane, dichloromethane, ethyl acetate and methanol in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. Use of the macroscopical fingerprint characters of FT-IR and 2D-IR spectrum can identify the main chemical constituents in medicinal materials and their extracts, but also compare the components differences among similar samples. In a conclusion, FT-IR spectroscopy combined with 2D correlation analysis provides a powerful method for the quality control of traditional medicines.

  8. Calculation of third-order signals via driven Schrödinger equations: General results and application to electronic 2D photon echo spectroscopy

    Highlights: ► Method for the calculation of optical signals via driven Schrodinger equations. ► The method accounts for arbitrary pulse durations and pulse-overlap effects. ► 2D spectra are calculated for systems with vibronic and electronic couplings - Abstract: We present the wavefunction (WF) version of the equation-of-motion phase-matching approach (EOM-PMA) for the calculation of four-wave-mixing (4WM) optical signals. For the material system, we consider a general electronic-vibrational Hamiltonian, comprising the electronic ground state, a manifold of singly-excited electronic states, and a manifold of doubly-excited electronic states. We show that the calculation of the third-order polarization for particular values of the pulse delay times and in a specific phase-matching direction requires 6 independent WF propagations within the rotating wave approximation. For material systems without optical transitions to doubly-excited electronic states, the number of WF propagations is reduced to 5. The WF EOM-PMA automatically accounts for pulse-overlap effects and allows the efficient numerical calculation of 4WM signals for vibronically coupled multimode material systems. The application of the method is illustrated for model systems with strong electron-vibrational and electronic inter-state couplings

  9. Graphitic carbon nitride C 6N 9H 3·HCl: Characterisation by UV and near-IR FT Raman spectroscopy

    McMillan, Paul F.; Lees, Victoria; Quirico, Eric; Montagnac, Gilles; Sella, Andrea; Reynard, Bruno; Simon, Patrick; Bailey, Edward; Deifallah, Malek; Corà, Furio

    2009-10-01

    The graphitic layered compound C 6N 9H 3·HCl was prepared by reaction between melamine and cyanuric chloride under high pressure-high temperature conditions in a piston cylinder apparatus and characterised using SEM, powder X-ray diffraction, UV Raman and near-IR Fourier transform Raman spectroscopy with near-IR excitation. Theoretical calculations using density functional methods permitted evaluation of the mode of attachment of H atoms to nitrogen sites in the structure and a better understanding of the X-ray diffraction pattern. Broadening in the UV and near-IR FT Raman spectra indicate possible disordering of the void sites within the graphitic layers or it could be due to electron-phonon coupling effects.

  10. Real-time feedback control using online attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy for continuous flow optimization and process knowledge.

    Skilton, Ryan A; Parrott, Andrew J; George, Michael W; Poliakoff, Martyn; Bourne, Richard A

    2013-10-01

    The use of automated continuous flow reactors is described, with real-time online Fourier transform infrared spectroscopy (FT-IR) analysis to enable rapid optimization of reaction yield using a self-optimizing feedback algorithm. This technique has been applied to the solvent-free methylation of 1-pentanol with dimethyl carbonate using a γ-alumina catalyst. Calibration of the FT-IR signal was performed using gas chromatography to enable quantification of yield over a wide variety of flow rates and temperatures. The use of FT-IR as a real-time analytical technique resulted in an order of magnitude reduction in the time and materials required compared to previous studies. This permitted a wide exploration of the parameter space to provide process understanding and validation of the optimization algorithms. PMID:24067568

  11. Tunable Microcavity-Stabilized Quantum Cascade Laser for Mid-IR High-Resolution Spectroscopy and Sensing

    Simone Borri; Mario Siciliani de Cumis; Giacomo Insero; Saverio Bartalini; Pablo Cancio Pastor; Davide Mazzotti; Iacopo Galli; Giovanni Giusfredi; Gabriele Santambrogio; Anatoliy Savchenkov; Danny Eliyahu; Vladimir Ilchenko; Naota Akikusa; Andrey Matsko; Lute Maleki

    2016-01-01

    The need for highly performing and stable methods for mid-IR molecular sensing and metrology pushes towards the development of more and more compact and robust systems. Among the innovative solutions aimed at answering the need for stable mid-IR references are crystalline microresonators, which have recently shown excellent capabilities for frequency stabilization and linewidth narrowing of quantum cascade lasers with compact setups. In this work, we report on the first system for mid-IR high...

  12. Combining FT-IR spectroscopy and multivariate analysis for qualitative and quantitative analysis of the cell wall composition changes during apples development.

    Szymanska-Chargot, M; Chylinska, M; Kruk, B; Zdunek, A

    2015-01-22

    The aim of this work was to quantitatively and qualitatively determine the composition of the cell wall material from apples during development by means of Fourier transform infrared (FT-IR) spectroscopy. The FT-IR region of 1500-800 cm(-1), containing characteristic bands for galacturonic acid, hemicellulose and cellulose, was examined using principal component analysis (PCA), k-means clustering and partial least squares (PLS). The samples were differentiated by development stage and cultivar using PCA and k-means clustering. PLS calibration models for galacturonic acid, hemicellulose and cellulose content from FT-IR spectra were developed and validated with the reference data. PLS models were tested using the root-mean-square errors of cross-validation for contents of galacturonic acid, hemicellulose and cellulose which was 8.30 mg/g, 4.08% and 1.74%, respectively. It was proven that FT-IR spectroscopy combined with chemometric methods has potential for fast and reliable determination of the main constituents of fruit cell walls. PMID:25439873

  13. Discrimination of edible oils and fats by combination of multivariate pattern recognition and FT-IR spectroscopy: A comparative study between different modeling methods

    Javidnia, Katayoun; Parish, Maryam; Karimi, Sadegh; Hemmateenejad, Bahram

    2013-03-01

    By using FT-IR spectroscopy, many researchers from different disciplines enrich the experimental complexity of their research for obtaining more precise information. Moreover chemometrics techniques have boosted the use of IR instruments. In the present study we aimed to emphasize on the power of FT-IR spectroscopy for discrimination between different oil samples (especially fat from vegetable oils). Also our data were used to compare the performance of different classification methods. FT-IR transmittance spectra of oil samples (Corn, Colona, Sunflower, Soya, Olive, and Butter) were measured in the wave-number interval of 450-4000 cm-1. Classification analysis was performed utilizing PLS-DA, interval PLS-DA, extended canonical variate analysis (ECVA) and interval ECVA methods. The effect of data preprocessing by extended multiplicative signal correction was investigated. Whilst all employed method could distinguish butter from vegetable oils, iECVA resulted in the best performances for calibration and external test set with 100% sensitivity and specificity.

  14. Light propagation in paint and prostate human tissues using visible to mid-IR spectroscopy and imaging techniques

    Ali, Jamal Hafiez

    The topic of the thesis is to understand the structural and molecular changes in scattering media for bio-medical applications such as animal, and human prostate tissues and non-biomedical applications such as corrosion and cracks beneath paint using steady and time-resolved light spectroscopy and imaging techniques in the visible to mid-IR spectral region. The thesis focuses also on understanding the randomization of coherence and polarization in thin scattering paint medium. Temporal polarization emission profiles of Fluorescein dye attached to different molecular weight ranging from 4 K to 500 K were measured. Images of an object containing varying molecular weight of Fluorescein dye embedded inside intralipid media were investigated. The non-invasive spectral polarization difference imaging and the fluorescence polarization difference imaging techniques using Cardio Green dye are introduced in the optical imaging studies to enhance the image quality. The measured transport length for prostate tissues using time-resolved pulse transmission is ℓtr = 0.86 mm. Four modeling samples of human rectum-membrane-prostate tissue were investigated using the near-infrared spectral polarization imaging technique to detect small foreign objects at different depths inside prostate tissues. The content of water in cancerous and normal human prostate tissues was shown to be different using near infrared spectroscopy and imaging techniques. The OH stretching vibrational overtone mode at 980 nm, 1195 nm, 1444 nm and other water overtone modes provide key spectroscopic fingerprints to detect non-invasively cancer in prostate tissue. The value of the transport length (ℓtr) for paint medium obtained from time-resolved pulse transmission, steady state, and degree of polarization measurements is 28mum, 34mu m, and 29mum, respectively. The correlation of time-resolved interference (coherence) and polarization in a scattering thin paint medium has been determined for the first time

  15. Friction behaviour of TiAlN films around cubic/hexagonal transition: A 2D grazing incidence X-ray diffraction and electron energy loss spectroscopy study

    The properties at different scales of Ti1−xAlxN films deposited by reactive magnetron sputtering from TiAl sintered (S) targets produced by powder metallurgy are compared with those of a set of films previously deposited in the same conditions from mosaic targets (M) made of pure Ti and Al metals. For compositions close to the hcp/fcc transition (around x = 0.6), the friction behaviour, growth directions and organization of crystallized domains are found to be sensitive to the type of target used. The resistance to crack creation is higher for Ti0.54Al0.46N (S) and Ti0.38Al0.62N (S) than for Ti0.50Al0.50N (M) and Ti0.32Al0.68N (M). From the measurement of mechanical properties, toughness, and wear volumes and from the observation of wear tracks, it is found that films prepared from sintered targets exhibit a better wear resistance. Grazing incidence X-ray diffraction and electron energy loss spectroscopy in Transmission Electronic Microscopy are used to investigate the long- and short-range orders within the films. The morphology of Ti0.54Al0.46N (S) film can be considered as an array of crystalline domains having reciprocal-space vectors 111 and 200 directed along the meridian but with random in-plane orientation. Ti0.38Al0.62N (S) Al-rich film presents a random orientation of the crystalline domains whereas Ti0.32Al0.68N (M) deposited from composite targets exhibits a well-oriented fibrillar structure. The N K-edge Electron Energy Loss Near Edge Spectra are discussed with previous results of Extended X-ray Absorption Fine Structure Spectroscopy, which has evidenced different values of Al–N and Ti–N bond lengths, either octahedral (cubic-like) or tetrahedral (hexagonal-like) within Ti0.50Al0.50N (M) and Ti0.32Al0.68N (M) films. For similar compositions, films deposited from sintered alloys contain more nitrogen atoms in octahedral cubic-like environment than coatings made from mosaic targets, which could explain their better resistance to cracking, higher

  16. Friction behaviour of TiAlN films around cubic/hexagonal transition: A 2D grazing incidence X-ray diffraction and electron energy loss spectroscopy study

    Pinot, Y. [Université de Haute Alsace, Laboratoire Physique et Mécanique Textiles (EA 4365), F-68093 Mulhouse (France); Pac, M.-J., E-mail: marie-jose.pac@uha.fr [Université de Haute Alsace, Laboratoire Physique et Mécanique Textiles (EA 4365), F-68093 Mulhouse (France); Henry, P. [Université de Haute Alsace, Laboratoire Physique et Mécanique Textiles (EA 4365), F-68093 Mulhouse (France); Rousselot, C. [Université de Franche-Comté, FEMTO-ST (UMR CNRS 6174), F-25211 Montbéliard (France); Odarchenko, Ya.I.; Ivanov, D.A. [Université de Haute Alsace, Institut de Science des Matériaux de Mulhouse (UMR 7361 CNRS), F-68093 Mulhouse (France); Ulhaq-Bouillet, C.; Ersen, O. [Université de Strasbourg, Institut de Physique et Chimie des Matériaux de Strasbourg (UMR CNRS 7504), F-67087 Strasbourg (France); Tuilier, M.-H. [Université de Haute Alsace, Laboratoire Physique et Mécanique Textiles (EA 4365), F-68093 Mulhouse (France)

    2015-02-27

    The properties at different scales of Ti{sub 1−x}Al{sub x}N films deposited by reactive magnetron sputtering from TiAl sintered (S) targets produced by powder metallurgy are compared with those of a set of films previously deposited in the same conditions from mosaic targets (M) made of pure Ti and Al metals. For compositions close to the hcp/fcc transition (around x = 0.6), the friction behaviour, growth directions and organization of crystallized domains are found to be sensitive to the type of target used. The resistance to crack creation is higher for Ti{sub 0.54}Al{sub 0.46}N (S) and Ti{sub 0.38}Al{sub 0.62}N (S) than for Ti{sub 0.50}Al{sub 0.50}N (M) and Ti{sub 0.32}Al{sub 0.68}N (M). From the measurement of mechanical properties, toughness, and wear volumes and from the observation of wear tracks, it is found that films prepared from sintered targets exhibit a better wear resistance. Grazing incidence X-ray diffraction and electron energy loss spectroscopy in Transmission Electronic Microscopy are used to investigate the long- and short-range orders within the films. The morphology of Ti{sub 0.54}Al{sub 0.46}N (S) film can be considered as an array of crystalline domains having reciprocal-space vectors 111 and 200 directed along the meridian but with random in-plane orientation. Ti{sub 0.38}Al{sub 0.62}N (S) Al-rich film presents a random orientation of the crystalline domains whereas Ti{sub 0.32}Al{sub 0.68}N (M) deposited from composite targets exhibits a well-oriented fibrillar structure. The N K-edge Electron Energy Loss Near Edge Spectra are discussed with previous results of Extended X-ray Absorption Fine Structure Spectroscopy, which has evidenced different values of Al–N and Ti–N bond lengths, either octahedral (cubic-like) or tetrahedral (hexagonal-like) within Ti{sub 0.50}Al{sub 0.50}N (M) and Ti{sub 0.32}Al{sub 0.68}N (M) films. For similar compositions, films deposited from sintered alloys contain more nitrogen atoms in octahedral cubic

  17. Dynamics of Propane in Silica Mesopores Formed upon Propylene Hydrogenation over Pt Nanoparticles by Time-Resolved FT-IR Spectroscopy

    Waslylenko, Walter; Frei, Heinz

    2008-01-01

    Propylene hydrogenation over Pt nanoparticles supported on mesoporous silica type SBA-15 was monitored by time-resolved FT-IR spectroscopy at 23 ms resolution using short propylene gas pulses that joined a continuous flow of hydrogen in N2 (1 atm total pressure). Experiments were conducted in the temperature range 323-413 K. Propane was formed within 100 milliseconds or faster. The CH stretching region revealed distinct bands for propane molecules emerging inside the nanoscale channels o...

  18. Utilization of X-ray diffractometry and IR spectroscopy for the analysis of airborne dusts in regard to crystalline silicon dioxide

    Occupational hygiene monitoring of workplaces exposed to non-toxic dusts requires phase analyses of these dusts. In the GDR for about 30 years X-ray diffraction has been used for this purpose. Before the application of IR spectroscopy for monitoring its efficiency was tested by comparative measurements of dust specimens relevant to practical work. In a series of dusts the analytical results were in coincidence. Deviations of some specimens require the expansion of the comparative investigations to all relevant industrial sectors

  19. The exploration of hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine by IR spectroscopy.

    Vojta, Danijela; Kovačević, Goran; Vazdar, Mario

    2014-11-01

    Hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine were analyzed by exploring of their interactions with trimethylphosphate, as hydrogen bond acceptor, or phenol, as hydrogen bond donor, in tetrachloroethene C2Cl4. The employment of IR spectroscopy enabled unravelling of their interaction pattern as well as the determination of their association constants (Kc) and standard reaction enthalpies (ΔrH(⦵)). The association of diethynylpyridines with trimethylphosphate in stoichiometry 1:1 is established through CH⋯O hydrogen bond, accompanied by the secondary interaction between CC moiety and CH3 group of trimethylphosphate. In the complexes with phenol, along with the expected OH⋯N interaction, CC⋯HO interaction is revealed. In contrast to 2,6-diethynylpyridine where the spatial arrangement of hydrogen bond accepting groups enables the simultaneous involvement of phenol OH group in both OH⋯N and OH⋯CC hydrogen bond, in the complex between phenol and 3,5-diethynylpyridine this is not possible. It is postulated that cooperativity effects, arisen from the certain type of resonance-assisted hydrogen bonds, contribute the stability gain of the latter. Associations of diethynylpyridines with trimethylphosphate are characterized as weak (Kc≈0.8-0.9mol(-1)dm(3); -ΔrH(⦵)≈5-8kJmol(-1)), while their complexes with phenol as medium strong (Kc≈5mol(-1)dm(3); -ΔrH(⦵)≈15-35kJmol(-1)). Experimental findings on the studied complexes are supported with the calculations conducted at B3LYP/6-311++G(d,p) level of theory in the gas phase. Two conformers of diethynylpyridine⋯trimethylphosphate dimers are formed via CH⋯O interaction, whereas dimers between phenol and diethynylpyridines are established through OH⋯N interaction. PMID:25467686

  20. Cerebral gliomas: prospective comparison of multivoxel 2D chemical-shift imaging proton MR spectroscopy, echoplanar perfusion and diffusion-weighted MRI

    Developments in MRI have made it possible to use diffusion-weighted MRI, perfusion MRI and proton MR spectroscopy (MRS) to study lesions in the brain. We evaluated whether these techniques provide useful, complementary information for grading gliomas, in comparison with conventional MRI. We studied 17 patients with histologically verified gliomas, adding multivoxel proton MRS, echoplanar diffusion and perfusion MRI the a routine MRI examination. The maximum relative cerebral blood volume (CBV), minimum apparent diffusion coefficient (ADC) and metabolic peak area ratios in proton MRS were calculated in solid parts of tumours on the same slice from each imaging data set. The mean minimum ADC of the 13 high-grade gliomas (0.92±0.27 x 10-3 mm2/s) was lower than that of the four low-grade gliomas (1.28±0.15 x 10-3 mm2/s) (P<0.05). Means of maximum choline (Cho)/N-acetylaspartate (NAA), Cho/creatine (Cr), Cho/Cr in normal brain (Cr-n) and minimum NAA/Cr ratios were 5.90±2.62, 4.73±2.22, 2.66±0.68 and 0.40±0.06, respectively, in the high-grade gliomas, and 1.65±1.37, 1.84±1.20, 1.61±1.29 and 1.65±1.61, respectively, in the low-grade gliomas. Significant differences were found on spectroscopy between the high- and low-grade gliomas (P<0.05). Mean maximum relative CBV in the high-grade gliomas (6.10±3.98) was higher than in the low-grade gliomas (1.74±0.57) (P<0.05). Echoplanar diffusion, perfusion MRI and multivoxel proton MRS can offer diagnostic information, not available with conventional MRI, in the assessment of glioma grade. (orig.)

  1. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Qx and Qy transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S2 of the Spx towards the Qx state of the B890, and (iii) the internal conversion from Qx to Qy within the B890

  2. Structural studies of an arabinan from the stems of Ephedra sinica by methylation analysis and 1D and 2D NMR spectroscopy.

    Xia, Yong-Gang; Liang, Jun; Yang, Bing-You; Wang, Qiu-Hong; Kuang, Hai-Xue

    2015-05-01

    Plant arabinan has important biological activity. In this study, a water-soluble arabinan (Mw∼6.15kDa) isolated from the stems of Ephedra sinica was found to consist of (1→5)-Araƒ, (1→3,5)-Araƒ, T-Araƒ, (1→3)-Araƒ and (1→2,5)-Araƒ residues at proportions of 10:2:3:2:1. A tentative structure was proposed by methylation analysis, nuclear magnetic resonance (NMR) spectroscopy ((1)H NMR, (13)C NMR, DEPT-135, (1)H-(1)H COSY, HSQC, HMBC and ROESY) and literature. The structure proposed includes a branched (1→5)-α-Araf backbone where branching occurs at the O-2 and O-3 positions of the residues with 7.7% and 15.4% of the 1,5-linked α-Araf substituted at the O-2 and O-3 positions. The presence of a branched structure was further observed by atomic force microscopy. This polymer was characterized as having a much longer linear (1→5)-α-Araf backbone as a repeating unit. In particular, the presence of α-Araf→3)-α-Araf-(1→3)-α-Araf-(1→ attached at the O-2 is a new finding. This study may facilitate a deeper understanding of structure-activity relationships of biological polysaccharides from the stems of E. sinica. PMID:25659720

  3. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium.

    Maiuri, Margherita; Réhault, Julien; Carey, Anne-Marie; Hacking, Kirsty; Garavelli, Marco; Lüer, Larry; Polli, Dario; Cogdell, Richard J; Cerullo, Giulio

    2015-06-01

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Qx and Qy transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S2 of the Spx towards the Qx state of the B890, and (iii) the internal conversion from Qx to Qy within the B890. PMID:26049453

  4. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

    Maiuri, Margherita [CNR-IFN, Dipartimento di Fisica, Politecnico di Milano, P.zza L. da Vinci 32, Milano 20133 (Italy); Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey 08544 (United States); Réhault, Julien; Polli, Dario; Cerullo, Giulio, E-mail: giulio.cerullo@polimi.it [CNR-IFN, Dipartimento di Fisica, Politecnico di Milano, P.zza L. da Vinci 32, Milano 20133 (Italy); Carey, Anne-Marie; Hacking, Kirsty; Cogdell, Richard J. [Glasgow Biomedical Research Centre, IBLS, University of Glasgow, 126 Place, Glasgow G12 8TA, Scotland (United Kingdom); Garavelli, Marco [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, Université de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France); Lüer, Larry [Madrid Institute for Advanced Studies, IMDEA Nanociencia, Madrid (Spain)

    2015-06-07

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Q{sub x} and Q{sub y} transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S{sub 2} of the Spx towards the Q{sub x} state of the B890, and (iii) the internal conversion from Q{sub x} to Q{sub y} within the B890.

  5. Surficial Siloxane-to-Silanol Interconversion during Room-Temperature Hydration/Dehydration of Amorphous Silica Films Observed by ATR-IR and TIR-Raman Spectroscopy.

    Warring, Suzanne L; Beattie, David A; McQuillan, A James

    2016-02-16

    Silica has been frequently studied using infrared and Raman spectroscopy due to its importance in many practical contexts where its surface chemistry plays a vital role. The majority of these studies have utilized chemical-vapor-deposited films in vacuo after high-temperature calcination. However, room-temperature hydration and dehydration of thin silica particle films has not been well characterized in spite of the importance of such films as substrates for polymer and surfactant adsorption. The present study has utilized ATR-IR spectroscopy and thin silica particle films exposed to varying humidity to clearly show reversible conversion between surface siloxanes and hydrogen-bonded silanols without the need for semiempirical peak deconvolution. The IR spectra from corresponding hydration experiments on deuterated silica films has confirmed the vibrational mode assignments. The variation of humidity over silica films formed from silica suspensions of differing pH gave IR spectra consistent with the change in the relative populations of siloxide to silanol surface groups. In addition, total internal reflection Raman spectroscopy has been used to provide further evidence of room-temperature dehydroxylation, with spectral evidence for the presence of three-membered siloxane rings when films are dehydrated under argon. The confirmation of room-temperature siloxane-to-silanol interconversion is expected to benefit understanding in many silica surface chemical contexts. PMID:26804934

  6. Combining Raman and FT-IR spectroscopy with quantitative isotopic labeling for differentiation of E. coli cells at community and single cell levels.

    Muhamadali, Howbeer; Chisanga, Malama; Subaihi, Abdu; Goodacre, Royston

    2015-04-21

    There is no doubt that the contribution of microbially mediated bioprocesses toward maintenance of life on earth is vital. However, understanding these microbes in situ is currently a bottleneck, as most methods require culturing these microorganisms to suitable biomass levels so that their phenotype can be measured. The development of new culture-independent strategies such as stable isotope probing (SIP) coupled with molecular biology has been a breakthrough toward linking gene to function, while circumventing in vitro culturing. In this study, for the first time we have combined Raman spectroscopy and Fourier transform infrared (FT-IR) spectroscopy, as metabolic fingerprinting approaches, with SIP to demonstrate the quantitative labeling and differentiation of Escherichia coli cells. E. coli cells were grown in minimal medium with fixed final concentrations of carbon and nitrogen supply, but with different ratios and combinations of (13)C/(12)C glucose and (15)N/(14)N ammonium chloride, as the sole carbon and nitrogen sources, respectively. The cells were collected at stationary phase and examined by Raman and FT-IR spectroscopies. The multivariate analysis investigation of FT-IR and Raman data illustrated unique clustering patterns resulting from specific spectral shifts upon the incorporation of different isotopes, which were directly correlated with the ratio of the isotopically labeled content of the medium. Multivariate analysis results of single-cell Raman spectra followed the same trend, exhibiting a separation between E. coli cells labeled with different isotopes and multiple isotope levels of C and N. PMID:25831066

  7. An X-ray photoelectron spectroscopy study of the products of the interaction of gaseous IrF6 with fine UO2F2

    Prusakov Vladimir N.

    2007-01-01

    Full Text Available Nuclear fuel reprocessing by fluorination, a dry method of regeneration of spent nuclear fuel, uses UO2F2 for the separation of plutonium from gaseous mixtures. Since plutonium requires special treatment, IrF6 was used as a thermodynamic model of PuF6. The model reaction of the interaction of gaseous IrF6 with fine UO2F2 in the sorption column revealed a change of color of the sorption column contents from pale-yellow to gray and black, indicating the formation of products of such an interaction. The X-ray photoelectron spectroscopy study showed that the interaction of gaseous IrF6 with fine UO2F2 at 125 °C results in the formation of stable iridium compounds where the iridium oxidation state is close to Ir3+. The dependence of the elemental compositions of the layers in the sorption column on the penetration depth of IrF6 was established.

  8. Fourier transform infrared (FT-IR) spectroscopy and imaging of the nucleus to characterize DNA contributions in different phases of the cell cycle

    Tiwari, Saumya; Zong, Xinying; Holton, Sarah E.; Prasanth, K. V.; Bhargava, Rohit

    2015-03-01

    Determination of neoplasia is largely dependent on the state of cell growth. Infrared (IR) spectroscopy has the potential to measure differences between normal and cancerous cells. When analyzing biopsy sections using IR spectroscopy, careful analyses become important since biochemical variations may be misinterpreted due to variations in cell cycle. Processes like DNA replication, transcription and translation to produce proteins are important in determining if the cells are actively dividing but no studies on this aspect using IR spectroscopy have been conducted on isolated cell nuclei. Nuclei hold critical information about the phase of cell and its capacity to divide, but IR spectra of nuclei are often confounded by cytoplasmic signals during data acquisition from intact cells and tissues. Therefore, we sought to separate nuclear signals from cytoplasmic signals and identify spectral differences that characterize different phases of the cell cycle. Both cells and isolated nuclei were analyzed to assess the effect of the cytoplasmic background and to identify spectral changes in nuclei in different phases of cell cycle. We observed that signals of DNA could be obtained when imaging nuclei isolated from cells in different phases of cell cycle, which is in contrast to the oft-cited case in cells wherein nuclear contributions are obscured. The differences across cell cycle phases were more pronounced in nucleic acid regions of the spectra, showing that the use of nuclear spectrum can provide additional information on cellular state. These results can aid in developing computational models that extract nuclear spectra from whole cells and tissues for more accurate assessment of biochemical variations.

  9. Faecal near-IR spectroscopy to determine the nutritional value of diets consumed by beef cattle in east Mediterranean rangelands.

    Landau, S Y; Dvash, L; Roudman, M; Muklada, H; Barkai, D; Yehuda, Y; Ungar, E D

    2016-02-01

    Rapid assessment of the nutritional quality of diets ingested by grazing animals is pivotal for successful cow-calf management in east Mediterranean rangelands, which receive unpredictable rainfall and are subject to hot-spells. Clipped vegetation samples are seldom representative of diets consumed, as cows locate and graze selectively. In contrast, faeces are easily sampled and their near-IR spectra contain information about nutrients and their utilization. However, a pre-requisite for successful faecal near-infrared reflectance spectroscopy (FNIRS) is that the calibration database encompass the spectral variability of samples to be analyzed. Using confined beef cows in Northern and Southern Israel, we calibrated prediction equations based on individual pairs of known dietary attributes and the NIR spectra of associated faeces (n=125). Diets were composed of fresh-cut green fodder of monocots (wheat and barley), dicots (safflower and garden pea) and natural pasture collected at various phenological states over 2 consecutive years, and, optionally, supplements of barley grain and dried poultry litter. A total of 48 additional pairs of faeces and diets sourced from cows fed six complete mixed rations covering a wide range of energy and CP concentrations. Precision (linearity of calibration, R2cal, and of cross-validation, R2cv) and accuracy (standard error of cross-validation, SEcv) were criteria for calibration quality. The calibrations for dietary ash, CP, NDF and in vitro dry matter digestibility yielded R2cal values >0.87, R2cv of 0.81 to 0.89 and SEcv values of 16, 13, 39 and 31 g/kg dry matter, respectively. Equations for nutrient intake were of low quality, with the exception of CP. Evaluation of FNIRS predictions was carried out with grazing animals supplemented or not with poultry litter, and implementation of the method in one herd over 2 years is presented. The potential usefulness of equations was also established by calculating the Mahalanobis (H

  10. The Use and Evaluation of Scaffolding, Student Centered-Learning, Behaviorism, and Constructivism to Teach Nuclear Magnetic Resonance and IR Spectroscopy in a Two-Semester Organic Chemistry Course

    Livengood, Kimberly; Lewallen, Denver W.; Leatherman, Jennifer; Maxwell, Janet L.

    2012-01-01

    Since 2002, infrared spectroscopy (IR) and nuclear magnetic resonance (NMR) spectrometry have been introduced at the beginning of the first-semester organic chemistry lab course at this university. Starting in 2008, each individual student was given 20 unique homework problems that consisted of multiple-choice [superscript 1]H NMR and IR problems…

  11. A Q-switched Ho:YAG laser assisted nanosecond time-resolved T-jump transient mid-IR absorbance spectroscopy with high sensitivity.

    Li, Deyong; Li, Yunliang; Li, Hao; Wu, Xianyou; Yu, Qingxu; Weng, Yuxiang

    2015-05-01

    Knowledge of dynamical structure of protein is an important clue to understand its biological function in vivo. Temperature-jump (T-jump) time-resolved transient mid-IR absorbance spectroscopy is a powerful tool in elucidating the protein dynamical structures and the folding/unfolding kinetics of proteins in solution. A home-built setup of T-jump time-resolved transient mid-IR absorbance spectroscopy with high sensitivity is developed, which is composed of a Q-switched Cr, Tm, Ho:YAG laser with an output wavelength at 2.09 μm as the T-jump heating source, and a continuous working CO laser tunable from 1580 to 1980 cm(-1) as the IR probe. The results demonstrate that this system has a sensitivity of 1 × 10(-4) ΔOD for a single wavelength detection, and 2 × 10(-4) ΔOD for spectral detection in amide I' region, as well as a temporal resolution of 20 ns. Moreover, the data quality coming from the CO laser is comparable to the one using the commercial quantum cascade laser. PMID:26026512

  12. A Q-switched Ho:YAG laser assisted nanosecond time-resolved T-jump transient mid-IR absorbance spectroscopy with high sensitivity

    Li, Deyong; Li, Yunliang; Li, Hao; Weng, Yuxiang, E-mail: yxweng@iphy.ac.cn [Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Wu, Xianyou [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China); Yu, Qingxu [School of Physics and Optoelectronic Technology, Dalian University of Technology, No. 2, Linggong Road, Dalian 116023 (China)

    2015-05-15

    Knowledge of dynamical structure of protein is an important clue to understand its biological function in vivo. Temperature-jump (T-jump) time-resolved transient mid-IR absorbance spectroscopy is a powerful tool in elucidating the protein dynamical structures and the folding/unfolding kinetics of proteins in solution. A home-built setup of T-jump time-resolved transient mid-IR absorbance spectroscopy with high sensitivity is developed, which is composed of a Q-switched Cr, Tm, Ho:YAG laser with an output wavelength at 2.09 μm as the T-jump heating source, and a continuous working CO laser tunable from 1580 to 1980 cm{sup −1} as the IR probe. The results demonstrate that this system has a sensitivity of 1 × 10{sup −4} ΔOD for a single wavelength detection, and 2 × 10{sup −4} ΔOD for spectral detection in amide I′ region, as well as a temporal resolution of 20 ns. Moreover, the data quality coming from the CO laser is comparable to the one using the commercial quantum cascade laser.

  13. IR-spectroscopy of environmental relevant ice-aerosols: Analysis of phase transitions; IR-Spektrometrie umweltrelevanter Eisaerosole: Untersuchung von Phasenuebergaengen

    Kessler, T. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Kuestenforschung

    2002-07-01

    Fourier transform infrared spectroscopy was used to investigate the transition area of water from the monomer to nanoparticles. To achieve the ambient temperature range from 130 K to 300 K in a collisional cooling cell a cooled gas plant was established. With the given parameters a transition temperature of 167 K was found. This temperature appeared to be a bifurcation point: small fluctuations of the temperature - due to the fuzzy control of the cell heating - caused distinct changes of the spectra. Slight increments of the temperature extend the transition period monomer/nanoparticle and let significant deviations to the typical particle spectrum occur (appearance and width of the band, respectively). The H{sub 2}O (D{sub 2}O)/He sample gas mixtures were generated by a reliable dew-point technique and were injected into the collisional cooling cell at the corresponding temperature. (orig.)

  14. Spectroscopy and electronic structure of Sr2YRuO6 and Sr2YRu0.75Ir0.25O6

    Guedes, E. B.; Abbate, M.; Abud, F.; Jardim, R. F.; Vicentin, F. C.; Mossanek, R. J. O.

    2016-07-01

    We study the electronic structure of the Sr2YRuO6 and Sr2YRu0.75Ir0.25O6 compounds using x-ray (resonant) photoemission and absorption spectroscopies. The experimental results are interpreted with first-principles calculations, which give a good agreement with all the spectra. These results show that, although the spin-orbit coupling does not induce orbital anisotropies in these systems, it is responsible for the reduction of magnetic moments within the the Ir5 +O6 octahedra, weakening the magnetic ordering in the substituted system. Finally, our findings support the idea that the canting of Ru5 + magnetic moments actually plays an important role in the stabilization of the intriguing magnetic ordering in the Sr2YRuO6 compound.

  15. Intense Terahertz Sources for 2D Spectroscopy

    Pedersen, Pernille Klarskov

    and 2-color air plasmas are investigated, capable of generating high pulse energies i.e. up to several µJ when pumped by fs pulses with energies on the order of ~mJ. Beam profiles are measured with a commercial THz camera, and it is found that the crystalbased sources have Gaussian beams, while the...... has been observed having a Gaussian beam profile. In addition to the intense THz pulses focused in free-space in order to achieve the highest possible field strength, it is shown that resonant microslit arrays can be used to enhance the THz field, and with the possibility of mounting crystalline...... sucrose induced by the intense THz pulses....

  16. Detection of Soluble and Fixed NH4+ in Clay Minerals by DTA and IR Reflectance Spectroscopy : A Potential Tool for Planetary Surface Exploration

    Janice, Bishop; Banin, A.; Mancinelli, R. L.; Klovstad, M. R.; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    Nitrogen is an essential element for life. It is the only element among the six major biogenic elements, C, O, S, O, P, H, whose presence in the Martian soil has not been positively and directly established. We describe here a study assessing the ability to detect NH4 in soils by two methods: differential thermal analysis (DTA) and infrared (IR) reflectance spectroscopy. Four standard clay minerals (kaolinite, montmorillonite, illite and attapulgite) and an altered tephra sample from Mauna Kea were treated with NH4 in this study. Samples of the NH4-treated and leached clays were analyzed by DTA and infrared (IR) reflectance spectroscopy to quantify the delectability of soluble and sorbed/fixed NH4. An exotherm at 270-280 C was clearly detected in the DTA curves of NH4-treated (non-leached) samples. This feature is assigned to the thermal decomposition reaction of NH4. Spectral bands observed at 1.56, 2.05, 2.12, 3.06, 3.3, 3.5, 5.7 and 7.0 microns in the reflectance spectra of NH4-treated and leached samples are assigned to the sorbed/fixed ammonium in the clays. The montmorillonite has shown the most intense absorbance due to fixed ammonium among the leached samples in this study, as a result of its high cation sorption capacity. It is concluded that the presence of sorbed or fixed NH4 in clays may be detected by infrared (IR) reflectance or emission spectroscopy. Distinction between soluble and sorbed NH4 may be achieved through the presence or absence of several spectral features assigned to the sorbed NH4 moietyi and, specifically, by use of the 4.2 micrometer feature assigned to solution NH4. Thermal analyses furnish supporting evidence of ammonia in our study through detection of N released at temperatures of 270-330 C. Based on these results it is estimated that IR spectra measured from a rover should be able to detect ammonia if present above 20 mg NH4/g sample in the surface layers. Orbital IR spectra and thermal analyses measured on a rover may be able to

  17. 2D solar modeling

    Ventura, P; Li, L; Sofia, S; Basu, S; Demarque, P

    2009-01-01

    Understanding the reasons of the cyclic variation of the total solar irradiance is one of the most challenging targets of modern astrophysics. These studies prove to be essential also for a more climatologic issue, associated to the global warming. Any attempt to determine the solar components of this phenomenon must include the effects of the magnetic field, whose strength and shape in the solar interior are far from being completely known. Modelling the presence and the effects of a magnetic field requires a 2D approach, since the assumption of radial symmetry is too limiting for this topic. We present the structure of a 2D evolution code that was purposely designed for this scope; rotation, magnetic field and turbulence can be taken into account. Some preliminary results are presented and commented.

  18. Studies on the rubber phase stability in gamma irradiated polystyrene-SBR blends by using FT-IR and Raman spectroscopy

    Improvement in the impact properties of polystyrene-SBR blends produced by different concentrations and types of styrene-butadiene rubber (SBR) was studied. The samples were gamma irradiated at different doses to achieve good adhesion, and consequently good stability, between the rubbery phase and the polystyrene matrix, producing an improvement in the impact properties. The results show that the best Izod impact was obtained for a blend with 10% SBR and with a dose of 100 kGy. Several samples with 0%, 3%, 5% and 10% of SBR were prepared and characterized by FT-IR and FT-Raman spectroscopies

  19. IR spectroscopy and electrochemical properties of lithium-doped spinel phase Li1+xMn2-xO4 prepared by a simplified procedure

    A simple method for synthesizing Li1+xMn2-xO4 directly from lithium and manganese acetates is suggested. The reaction mechanism was studies by the method of IR spectroscopy. According to the data obtained Mn-O bonds in Li-doped spinel are stronger, while its structure is more stable than that of pure spinel. The material prepared consists of well-crystallized small particles with a narrow size distribution function. At x = 0.06 it features a high initial reversible capacity of 127.6 mA h/g; after 100 cycles the capacity amounted to 107 mA h/g

  20. Spitzer mid-IR spectroscopy of powerful 2Jy and 3CRR radio galaxies. II. AGN power indicators and unification

    It remains uncertain which continuum and emission line diagnostics best indicate the bolometric powers of active galactic nuclei (AGNs), especially given the attenuation caused by the circumnuclear material and the possible contamination by components related to star formation. Here we use mid-IR spectra along with multiwavelength data to investigate the merit of various diagnostics of AGN radiative power, including the mid-IR [Ne III] λ25.89 μm and [O IV] λ25.89 μm fine-structure lines, the optical [O III] λ5007 forbidden line, and mid-IR 24 μm, 5 GHz radio, and X-ray continuum emission, for complete samples of 46 2Jy radio galaxies (0.05 < z < 0.7) and 17 3CRR FRII radio galaxies (z < 0.1). We find that the mid-IR [O IV] line is the most reliable indicator of AGN power for powerful radio-loud AGNs. By assuming that the [O IV] is emitted isotropically, and comparing the [O III] and 24 μm luminosities of the broad- and narrow-line AGNs in our samples at fixed [O IV] luminosity, we show that the [O III] and 24 μm emission are both mildly attenuated in the narrow-line compared to the broad-line objects by a factor of ≈2. However, despite this attenuation, the [O III] and 24 μm luminosities are better AGN power indicators for our sample than either the 5 GHz radio or the X-ray continuum luminosities. We also detect the mid-IR 9.7 μm silicate feature in the spectra of many objects but not ubiquitously: at least 40% of the sample shows no clear evidence for these features. We conclude that, for the majority of powerful radio galaxies, the mid-IR lines are powered by AGN photoionization.

  1. Vertical 2D Heterostructures

    Lotsch, Bettina V.

    2015-07-01

    Graphene's legacy has become an integral part of today's condensed matter science and has equipped a whole generation of scientists with an armory of concepts and techniques that open up new perspectives for the postgraphene area. In particular, the judicious combination of 2D building blocks into vertical heterostructures has recently been identified as a promising route to rationally engineer complex multilayer systems and artificial solids with intriguing properties. The present review highlights recent developments in the rapidly emerging field of 2D nanoarchitectonics from a materials chemistry perspective, with a focus on the types of heterostructures available, their assembly strategies, and their emerging properties. This overview is intended to bridge the gap between two major—yet largely disjunct—developments in 2D heterostructures, which are firmly rooted in solid-state chemistry or physics. Although the underlying types of heterostructures differ with respect to their dimensions, layer alignment, and interfacial quality, there is common ground, and future synergies between the various assembly strategies are to be expected.

  2. Development and application of UV-visible and mid-IR differential absorption spectroscopy techniques for pollutant trace gas monitoring

    Jiménez Pizarro, Rodrigo; Calpini, Bertrand

    2005-01-01

    Spatial representativeness is an important quality criterion in trace gas monitoring, especially if measurements are intended for regulatory and model validation purposes. Open-path absorption spectroscopy techniques meet the representativeness requirement by providing concentrations averaged over atmospheric paths ranging from some hundred meters to some kilometers. This research concerns the characterization and application of a UV-visible differential optical absorption spectroscopy (DOAS)...

  3. Development and application of UV-visible and mid-IR differential absorption spectroscopy techniques for pollutant trace gas monitoring

    Jiménez Pizarro, Rodrigo

    2004-01-01

    Spatial representativeness is an important quality criterion in trace gas monitoring, especially if measurements are intended for regulatory and model validation purposes. Open-path absorption spectroscopy techniques meet the representativeness requirement by providing concentrations averaged over atmospheric paths ranging from some hundred meters to some kilometers. This research concerns the characterization and application of a UV-visible differential optical absorption spectroscopy (DOAS)...

  4. Two-dimensional infrared correlation spectroscopy study of the aggregation of cytochrome c in the presence of dimyristoylphosphatidylglycerol.

    Paquet, M J; Laviolette, M; Pézolet, M; Auger, M.

    2001-01-01

    Two-dimensional infrared correlation spectroscopy (2D-IR) was used in this study to investigate the aggregation of cytochrome c in the presence of dimyristoylphosphatidylglycerol. The influence of temperature on the aggregation has been evaluated by monitoring the intensity of a band at 1616 cm(-1), which is characteristic of aggregated proteins, and the 2D-IR analysis has been used to determine the various secondary structure components of cytochrome c involved before and during its aggregat...

  5. Carbonate measurements in PM10 near the marble quarries of Carrara (Italy) by infrared spectroscopy (FT-IR) and source apportionment by positive matrix factorization (PMF)

    Cuccia, E.; Piazzalunga, A.; Bernardoni, V.; Brambilla, L.; Fermo, P.; Massabò, D.; Molteni, U.; Prati, P.; Valli, G.; Vecchi, R.

    2011-11-01

    The concentration of carbonates in atmospheric Particulate Matter (PM) is usually quite low. The surroundings of marble quarries are peculiar sites where the impact of carbonates in PM levels can be significant. We present here the results of a PM10 sampling campaign performed in Carrara (Italy). The town lies between the famous marble quarries and the harbour: about 1000 trucks per day transport marble blocks and debris from the quarries to the harbour passing through the town centre. PM10 was collected on daily basis on PTFE filters analyzed by Energy-Dispersive X-Ray Fluorescence (ED-XRF) and Ion-Chromatography (IC). Carbonate concentration was measured by a non-destructive Infrared Spectroscopy analysis (FT-IR). Time series of elemental (Na-Pb by ED-XRF), ionic (SO 42-, NH 4+ by ion-chromatography) and carbonate (by FT-IR) concentration values were merged in a unique data set and a PMF analysis singled out the major PM10 sources in the area. Marble transportation turned out to be the major pollution source in the town accounting to PM10 for about 36%; this corresponded to a CaCO 3 average level of about 8 μg m -3 during working days. The FT-IR analysis was a crucial part of the work and an ad-hoc analytical procedure was specifically set up, calibrated, and tested as described in the text.

  6. Identification of Quercus agrifolia (coast live oak resistant to the invasive pathogen Phytophthora ramorum in native stands using Fourier-transform infrared (FT-IR spectroscopy

    Anna Olivia Conrad

    2014-10-01

    Full Text Available Over the last two decades coast live oak (CLO dominance in many California coastal ecosystems has been threatened by the alien invasive pathogen Phytophthora ramorum, the causal agent of sudden oak death. In spite of high infection and mortality rates in some areas, the presence of apparently resistant trees has been observed, including trees that become infected but recover over time. However, identifying resistant trees based on recovery alone can take many years. The objective of this study was to determine if Fourier-transform infrared (FT-IR spectroscopy, a chemical fingerprinting technique, can be used to identify CLO resistant to P. ramorum prior to infection. Soft independent modeling of class analogy identified spectral regions that differed between resistant and susceptible trees. Regions most useful for discrimination were associated with carbonyl group vibrations. Additionally, concentrations of two putative phenolic biomarkers of resistance were predicted using partial least squares regression; > 99% of the variation was explained by this analysis. This study demonstrates that chemical fingerprinting can be used to identify resistance in a natural population of forest trees prior to infection with a pathogen. FT-IR spectroscopy may be a useful approach for managing forests impacted by sudden oak death, as well as in other situations where emerging or existing forest pests and diseases are of concern.

  7. Application of FT-IR Absorption Spectroscopy to Characterize Waste and Bio-Fuels for Pyrolysis and Gasification

    Kalisz, S.; Svoboda, Karel; Robak, Z.; Baxter, D.; Andersen, L. K.

    2008-01-01

    Roč. 8, - (2008), s. 51-52. ISSN 1733-4381 Institutional research plan: CEZ:AV0Z40720504 Keywords : ft-Iir spectroscopy * bio-fuels * gasification Subject RIV: CI - Industrial Chemistry, Chemical Engineering

  8. Spectroscopy of A˜190 Ir-Pt-Au Nuclei Near Stability from Complete and Incomplete Fusion Reaction

    Fang, Y. D.; Zhang, Y. H.; Zhou, X. H.; Liu, M. L.; Wang, J. G.; Guo, Y. X.; Lei, X. G.; Hua, W.; Ma, F.; Wang, S. C.; Gao, B. S.; Li, S. C.; Wu, X. G.; He, C. Y.; Zheng, Y.; Wang, Z. M.; Shi, Y.; Xu, F. R.

    2013-11-01

    High-spin states of 194, 195Au, 195Pt and 193Ir have been studied using an in-beam γ-ray spectroscopic technique following the reaction of 7Li on an 192Os target at 44 MeV. The emitted γ rays were observed using an array of 14 Compton-suppressed HPGe detectors. Several bands in these nuclei have been identified and extended up to high-spin states. The α and t emission channels leading to 193Ir and 195Pt, respectively, are strongly enhanced which may be explained by incomplete fusion reaction; the t and α fragments from the break-up of weakly bound 7Li nucleus fusion with 192Os target.

  9. Spectroscopy and mid-IR lasing of Cr2+ ions in ZnSe/ZnS crystals under visible excitation

    Peppers, J.; Konak, T.; Martyshkin, D. V.; Fedorov, V. V.; Mirov, S. B.

    2014-02-01

    Recent efforts have demonstrated efficient Cr2+ :II-VI chalcogenide (e.g. ZnSe, ZnS) broadly tunable (1.9-3.3μm) lasers under direct intra-shell Cr2+ optical excitation. We report on the spectroscopic study of Cr2++:ZnSe/ZnS under visible excitation into the charge transfer band of Cr2+ ions. Polycrystalline samples prepared by thermal diffusion method were studied. Middle-infrared (mid-IR) photo-luminescence (PL) of Cr2+ ions was compared under continuous wave (CW) direct 1532nm (5T2→5E) excitation and under 532nm excitation into charge transfer band. The quantum yield of Cr:ZnSe mid-IR luminescence under CW green excitation was estimated as close to 100% at room temperature. To estimate Cr excitation rate via charge transfer band under short pulse excitation, mid-IR PL kinetic measurements were performed with the use of 532nm picosecond and nanosecond pumping. Mid-IR PL kinetics of Cr:ZnSe under pulsed green excitation exhibit a relatively slow growth reaching a peak at ~5-10μs for nanosecond and picosecond excitations, respectively, while PL kinetics in Cr:ZnS reveal shorter measured rise time (BBO based optical parametric oscillator tunable over 450-700nm. Cr:ZnSe lasing at 2.5μm induced by 2+→1+→2+ ionization transitions of chromium under visible excitation was achieved.

  10. Distant analysis of the isotopic composition of H{sub 2}, D{sub 2}, T{sub 2} and H{sub 2}O, D{sub 2}O, T{sub 2}O mixtures by spontaneous Raman spectroscopy; Analyse a distance de la composition isotopique de melanges (H{sub 2}, D{sub 2}, T{sub 2}) et (H{sub 2}O, D{sub 2}O, T{sub 2}O) par spectroscopie Raman spontanee

    Chaufour, Y

    1996-01-10

    This work concerns the quantitative analysis of hydrogen isotopes in of H2/D2/T2 and H20/D20/T20 mixtures. The radioactivity of tritium and its nuclear environment explain the need for distant analysis. Spontaneous Raman spectroscopy has been chosen as analytical tool because it can differentiate all the isotopic molecules we are interested in. The possibility to record spectra distantly with optical fibers makes it a good solution for the two cases we are presenting. For tritiated water analysis we have used a multi-fiber probe which penetrates the glovebox and allows to record the water spectrum through the closed glass flask which contains it. In two minutes we can detect 0.56 molar % of H20 and D20, and 0.056 molar % of 120 (1800 i/l). For gaseous hydrogen mixtures we have developed a multipass cell connected to the Raman installation with one hundred meter optical fibers. Each of the six molecular species resulting of isotopic exchanges are detected in two minutes until partial pressures of 2O mbar. (author) 80 refs.

  11. Study on clathrate formation of schaeffer's complexes with 4-methylpyridine (4-MePy) by IR-spectroscopy method

    IR-spectra of Schaeffer's complex compounds [M(4-MePy)n(NCS)2] (M-Co(2), Ni(2), Zn(2), Cd(2); n=2 or 4) and their clathrates with 4-MePy have been obtained. These data indicate of the presence both ''free'' and bonded 4-MePy in the structure of clathrates. To put in another way, the enclosing of 4-MePy in the cavities of the host framework takes place without appreciable chemical interaction between the guest and the host, and reforming of crystalline modification doesn't bring to changing of the spectrum in examined area

  12. 500 nm Continuous Wave Tunable SingleFrequency MidIR Light Source for C–H Spectroscopy

    Høgstedt, Lasse; Jensen, Ole Bjarlin; Dam, Jeppe Seidelin; Pedersen, Christian; Tidemand-Lichtenberg, Peter

    2012-01-01

    A computer controlled tunable mid-IR light source, based on single resonant difference frequency generation (DFG), is experimentally investigated. The DFG process is pumped by an external cavity tapered diode laser, tunable over a spectral range of 30 nm. Grating feedback to the single mode channel...... of the tapered diode narrows the spectrum and allows for tuning of the emitted spectrum in the range from 780 to 810 nm. The DFG process takes place intra-cavity in a high finesse diode pumped 1064 nm solid state Nd:YVO4 laser cavity, using periodically poled LiNbO3 as the nonlinear material. Based...

  13. 8-13 micron spectroscopy and IR photometry of Comet P/Brorsen-Metcalf (1989o) near perihelion

    Lynch, David K.; Hanner, Martha S.; Russell, Ray W.

    1992-01-01

    Thermal IR spectrophotometry of Comet P/Brorsen-Metcalf near perihelion was obtained during August 28-September 6, 1989, by the NASA IRTF; these data are presently compared with results for Comet P/Halley. The spectra, which lacked silicate emission, are consistent with 400-430 K grey body emission. The grains are on these bases inferred to have been larger than typical for either new comets or P/Halley. Attention is given to the composition, mass, temperature, and character of the cometary dust in view of Comet P/Halley study results.

  14. Proteolytically-induced changes of secondary structural protein conformation of bovine serum albumin monitored by Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy

    Güler, Günnur; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

    2016-05-01

    Enzymatically-induced degradation of bovine serum albumin (BSA) by serine proteases (trypsin and α-chymotrypsin) in various concentrations was monitored by means of Fourier transform infrared (FT-IR) and ultraviolet circular dichroism (UV-CD) spectroscopy. In this study, the applicability of both spectroscopies to monitor the proteolysis process in real time has been proven, by tracking the spectral changes together with secondary structure analysis of BSA as proteolysis proceeds. On the basis of the FTIR spectra and the changes in the amide I band region, we suggest the progression of proteolysis process via conversion of α-helices (1654 cm- 1) into unordered structures and an increase in the concentration of free carboxylates (absorption of 1593 and 1402 cm- 1). For the first time, the correlation between the degree of hydrolysis and the concentration of carboxylic groups measured by FTIR spectroscopy was revealed as well. The far UV-CD spectra together with their secondary structure analysis suggest that the α-helical content decreases concomitant with an increase in the unordered structure. Both spectroscopic techniques also demonstrate that there are similar but less spectral changes of BSA for the trypsin attack than for α-chymotrypsin although the substrate/enzyme ratio is taken the same.

  15. Activated sludge model No. 2d, ASM2d

    Henze, M.

    1999-01-01

    The Activated Sludge Model No. 2d (ASM2d) presents a model for biological phosphorus removal with simultaneous nitrification-denitrification in activated sludge systems. ASM2d is based on ASM2 and is expanded to include the denitrifying activity of the phosphorus accumulating organisms (PAOs...

  16. Development of simple algorithm for direct and rapid determination of cotton maturity from FT-IR spectroscopy

    Liu, Yongliang; Thibodeaux, Devron; Gamble, Gary R.

    2011-06-01

    Fourier transform infrared (FT-IR) spectra of seed and lint cottons were collected to explore the potential for the discrimination of immature cottons from mature ones and also for the determination of actual cotton maturity. Spectral features of immature and mature cottons revealed large differences in the 1200-900 cm-1 region, and such spectral distinctions formed the basis on which to develop simple three-band ratio algorithm for classification analysis. Next, an additional formula was created to assess the degree of cotton fiber maturity by converting the three-band ratios into an appropriate FT-IR maturity (MIR) index. Furthermore, the MIR index was compared with parameters derived from traditional image analysis (IA) and advanced fiber information system (AFIS) measurements. Results indicated strong correlations (R2 > 0.89) between MIR and MAFIS and between MIR and MIA among either International Cotton Calibration (ICC) standards or selected cotton maturity references. On the other hand, low correlations between the pairs were observed among regular cotton fibers, which likely resulted from the heterogeneous distribution of structural, physical, and chemical characteristics in cotton fibers and subsequent different sampling specimens for individual and independent measurement.

  17. Hydrophobic Solvation : A 2D IR Spectroscopic Inquest

    Bakulin, Artem A.; Liang, Chungwen; Jansen, Thomas La Cour; Wiersma, Douwe A.; Bakker, Huib J.; Pshenichnikov, Maxim S.

    2009-01-01

    For decades, the enigma of the hydrophobic force has captured the imagination of scientists. in particular, Frank and Evans' idea that the hydrophobic effect was mainly due to some kind of "iceberg" formation around a hydrophobic solute stimulated many experiments and molecular dynamics simulation s

  18. Peer Mentoring in the General Chemistry and Organic Chemistry Laboratories. The Pinacol Rearrangement: An Exercise in NMR and IR Spectroscopy for General Chemistry and Organic Chemistry Laboratories

    Arrington, Caleb A.; Hill, Jameica B.; Radfar, Ramin; Whisnant, David M.; Bass, Charles G.

    2008-02-01

    This article describes a discovery experiment for general chemistry and organic chemistry labs. Although the pinacol rearrangement has been employed in undergraduate organic laboratories before, in this application organic chemistry students act as mentors to students of general chemistry. Students work together using distillation—a new technique for the general chemistry students and a basic one for the organic students—to isolate an unknown compound. Then, using spectroscopy (IR and NMR), the students collaborate to determine the structure of the product of the reaction. This application of a standard experiment allows general chemistry students to gain exposure to modern spectroscopic instrumentation and to enhance their problem-solving skills. Organic chemistry students improve their understandings of laboratory techniques and spectroscopic interpretation by acting as the resident experts for the team.

  19. Identification of multiple conformers of the ionic liquid [emim][tf2n] in the gas phase using IR/UV action spectroscopy.

    Booth, Ryan S; Annesley, Christopher J; Young, Justin W; Vogelhuber, Kristen M; Boatz, Jerry A; Stearns, Jaime A

    2016-06-22

    In this study we investigate the effect of deuteration and molecular beam temperature on the hydrogen bond in the ionic liquid [emim][tf2n]. Using IR/UV double resonance spectroscopy, we probe the microscopic structure of the [emim][tf2n] ion pair and its mono-deuterated, [emim-d1][tf2n], analog. Comparisons of the infrared absorption frequencies between these two species show that there are multiple conformers of the ion pair present in the gas phase and trapped through the molecular beam cooling process. Furthermore, each conformer has a characteristic red shift in the frequency of its C2-H group that reveals the variation in strength of a hydrogen bond between the cation and anion. PMID:27298098

  20. Selective Alcohol Oxidation by a Copper TEMPO Catalyst: Mechanistic Insights by Simultaneously Coupled Operando EPR/UV-Vis/ATR-IR Spectroscopy.

    Rabeah, Jabor; Bentrup, Ursula; Stößer, Reinhard; Brückner, Angelika

    2015-09-28

    The first coupled operando EPR/UV-Vis/ATR-IR spectroscopy setup for mechanistic studies of gas-liquid phase reactions is presented and exemplarily applied to the well-known copper/TEMPO-catalyzed (TEMPO=(2,2,6,6-tetramethylpiperidin-1-yl)oxyl) oxidation of benzyl alcohol. In contrast to previous proposals, no direct redox reaction between TEMPO and Cu(I) /Cu(II) has been detected. Instead, the role of TEMPO is postulated to be the stabilization of a (bpy)(NMI)Cu(II) -O2 (⋅-) -TEMPO (bpy=2,2'-bipyridine, NMI=N-methylimidazole) intermediate formed by electron transfer from Cu(I) to molecular O2 . PMID:26174141

  1. Rapid discrimination of cultivated Codonopsis lanceolata in different ages by FT-IR and 2DCOS-IR

    Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

    2014-07-01

    Deodeok (Codonopsis lanceolata) root, a traditional Chinese herbal medicine, has been used to treat lung ailments, rheumatism, menstrual disturbance and bruises with a long history in China and some other Asian countries. In this study, four types of Deodeok with different growth years were discriminated and identified by a Tri-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (conventional FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy(2DCOS-IR) under thermal perturbation. Although only small differences were found in the FT-IR spectra of the samples, the positions and intensities of peaks around 1736, 1634, 1246, 1055, 1033, 818, 779 cm-1 could be considered as the key factors for discriminating them. The differences among them were amplified by their SD-IR spectra. The 2DCOS-IR spectra provided obvious dynamic chemical structure information of Deodeok samples, which present different particular auto peak clusters in the range of 875-1130 cm-1 and 1170-1630 cm-1, respectively. It was demonstrated that the content of triterpene were decreasing when C. lanceolata were growing older, but the relative content of saccharides initially increased and decreased significantly afterwards. It indicated a general trend that the content of polysaccharides accumulated with increasing years. Specifically, the content of polysaccharides accumulated in the root of 2-year-old plant was the lowest, 4-years-old was the highest, and then the content decreased gradually. Furthermore, according to the differences of locations and intensities of auto-peaks in 2D-IR spectra, the integral changes of components were revealed. This study offers a promising method inherent with cost-effective and time-saving to characterize and discriminate the complicated system like Deodeok.

  2. Flexible attosecond beamline for high harmonic spectroscopy and XUV/near-IR pump probe experiments requiring long acquisition times

    Weber, S. J., E-mail: sebastien.weber@cea.fr; Manschwetus, B.; Billon, M.; Bougeard, M.; Breger, P.; Géléoc, M.; Gruson, V.; Lin, N.; Ruchon, T.; Salières, P.; Carré, B. [Commissariat l’Energie Atomique, Laser, Interactions and Dynamics Laboratory (LIDyL), DSM/IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Böttcher, M.; Huetz, A.; Picard, Y. J. [ISMO, UMR 8214, Université Paris-Sud, Batiment 350, Orsay (France)

    2015-03-15

    We describe the versatile features of the attosecond beamline recently installed at CEA-Saclay on the PLFA kHz laser. It combines a fine and very complete set of diagnostics enabling high harmonic spectroscopy (HHS) through the advanced characterization of the amplitude, phase, and polarization of the harmonic emission. It also allows a variety of photo-ionization experiments using magnetic bottle and COLTRIMS (COLd Target Recoil Ion Momentum Microscopy) electron spectrometers that may be used simultaneously, thanks to a two-foci configuration. Using both passive and active stabilization, special care was paid to the long term stability of the system to allow, using both experimental approaches, time resolved studies with attosecond precision, typically over several hours of acquisition times. As an illustration, applications to multi-orbital HHS and electron-ion coincidence time resolved spectroscopy are presented.

  3. IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

    Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFG spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm−1 and a positive band centered at 1670 cm−1. We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface

  4. Molecular orientation behavior of chiral nematic liquid crystals based on the presence of blue phases using polarized microscopic FT-IR spectroscopy

    Matsumura, Masanori; Katayama, Norihisa

    2016-07-01

    Study on molecular orientation behavior of highly twisted chiral nematic liquid crystals (N∗LCs) expressing blue phases (BPs) is important for developing new devices. This study examines the change of molecular orientation of N∗LCs due to the presence of BPs. Polarized microscopic FT-IR spectroscopy was used to study the in- and out-of-plane molecular orientations of N∗LCs that undergo a phase transition involving BPs. The band intensity ratio of CN to CH2 stretching modes (CN/CH2) in the IR spectra was used to determine the orientation of N∗LC molecules. The measured spectra indicated that the helical axis of N∗LC molecules was perpendicular to the substrate before heating and inclined on the substrate after cooling the sample which has phase transition from BP I to chiral nematic (N∗). The N∗LC molecule in the cell of rubbed orientation film exhibited the in-plane anisotropy after a heating-cooling ramp only in samples that passed through BP I. These results indicate that the changes of molecular orientation of N∗LC by phase transition are affected by BP I.

  5. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  6. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System.

    Ferguson, Frank T; Johnson, Natasha M; Nuth, Joseph A

    2015-10-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the High-Resolution Transmission Molecular Absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments. PMID:26449809

  7. Study on vibrational relaxation dynamics of phenol–water complex by picosecond time-resolved IR-UV pump–probe spectroscopy in a supersonic molecular beam

    Graphical abstract: Picosecond IR-UV pump–probe study revealed a detailed energy dissipation route and its time scale from the energy put into the OH(OD) stretching vibration for the phenol–water hydrogen-bonded complex. - Abstract: A comparative study of vibrational energy relaxation (VER) between the monohydrated complexes of phenol-d0 and phenol-d1 is investigated in a supersonic molecular beam. The direct time-resolved measurement of energy redistribution from the phenolic OH/OD stretching mode of the phenol-d0-H2O/phenol-d1-D2O is performed by picosecond IR-UV pump–probe spectroscopy. Two complexes follow the same relaxation process that begins with the intramolecular vibrational energy redistribution (IVR) and the intermolecular vibrational energy redistribution (IVR), which is followed by the vibrational predissociation (VP). The difference in the relaxation lifetimes between them is discussed by anharmonic force field and RRKM calculations. Anharmonic analysis implies that intra- (IVR) and intermolecular (IVR) relaxations occur in parallel in the complexes. The RRKM-predicted dissociation (VP) lifetimes show qualitative agreement with the observed results, suggesting that VP takes place after the statistical energy distribution in the complexes

  8. Benzyl alcohol-ammonia (1:1) cluster structure investigated by combined IR-UV double resonance spectroscopy in jet and ab initio calculation

    Nikhil Guchhait

    2001-06-01

    Laser-induced fluorescence excitation and IR-UV double resonance spectroscopy have been used to determine the hydrogen-bonded structure of benzyl alcohol-ammonia (1:1) cluster in a jet-cooled molecular beam. In addition, ab initio quantum chemical calculations have been performed at HF/6-31G and HF/6-31G(d, p) levels for different ground state equilibrium structures of the cluster to correlate the calculated OH and NH frequencies and their intensities with experimental results. The broad red-shifted OH-stretching mode in the IR-UV double resonance spectrum suggests strong hydrogen bonding between the hydroxyl hydrogen and the lone pair of the ammonia nitrogen. The position and intensity distribution of the calculated NH and OH modes for the minimum-energy gauche form at HF/6-31 level have better correlation with the experimental results compared to other calculated ground state equilibrium conformers. These results lead to the conclusion that the minimum energy gauche form of the cluster is populated in the jet-cooled condition.

  9. Magnetic properties of UTSn compounds (T=Co, Rh, Ir, Ru) studied by 119Sn Moessbauer spectroscopy

    Detailed 119Sn Moessbauer studies were performed on the ferromagnetic uranium intermetallic compounds UTSn (T=Co, Rh, Ir, Ru) both above and below their Curie temperatures. The analysis of the experimental results allowed to determine the direction of magnetization which coincides with the crystallographic c axis for all these compounds as well as to define the orientations of the principal axes of the electric field gradient tensor with respect to the crystallographic axes. For UCoSn, URhSn, and UIrSn, the Vyy component is parallel to the c axis while in the case of URuSn, the Vzz component is parallel to this axis. The Moessbauer spectra taken at higher temperatures demonstrate a considerable distribution of magnitudes of the transferred magnetic hyperfine fields as well as a coexistence of magnetic and nonmagnetic contributions close to the Curie temperatures. copyright 1997 The American Physical Society

  10. Study of surface of yttrium, erbium and holmium by diffuse reflection IR-spectroscopy. 2. Aprotic centers

    Aprotic centers, formed during dehydroxylation of the surface of Y2O3, Er2O3 and Ho2O3 were studied by IR spectra of CO and H2 adsorbed molecules. It is ascertained that two types of acid-base couples (M-O), able at low temperatures to adsorb CO in molecular form and pronouncing electron acceptor or electron-donor properties as regards it, are present on the oxides trained in vacuum at 873-1073 K. Electron donor couples M-O polarize greatly H2 molecules adsorbed at 77 K and manifest high reactivity at the temperatures ≥ 195 K in the formation of diverse surface compounds from CO. Besides, two types of aprotic centers, presenting highly basic coordination -unsaturated ions O2- are present on the surface of the oxides

  11. Characterization of flavonoid 3-Methoxyquercetin performed by FT-IR and FT-Raman spectroscopies and DFT calculations

    de Toledo, T. A.; da Silva, L. E.; Botelho, T. C.; Ramos, R. J.; de Souza, P. T., Jr.; Teixeira, A. M. R.; Freire, P. T. C.; Bento, R. R. F.

    2012-12-01

    In the present study, the natural product 3-Methoxyquercetin, a flavonoid with potential antiviral activity, was characterized through infrared and Raman spectroscopies combined with Density Functional Theory calculation. The flavonoid was extracted from Strychnos pseudoquina St. Hil (Loganiaceae) by chromatographic techniques. The optimized molecular structure and calculated vibrational spectra were performed by B3LYP/6-31G (d,p) basis set. The optimized structure was compared with X-ray diffraction data of other flavonoids compounds, and the theoretical data are in good agreement with experimental ones. Fourier transform-Raman and -infrared spectra, as well as the assignment of the normal modes are also presented.

  12. Kinetics of the reaction F+NO+M->FNO+M studied by pulse radiolysis combined with time-resolved IR and UV spectroscopy

    Pagsberg, Palle Bjørn; Sillesen, A.; Jodkowski, J.T.;

    1996-01-01

    The title reaction was initiated by pulse radiolysis of SF6/NO gas mixtures, and the formation of FNO was studied by time-resolved IR and UV spectroscopy. At SF6 pressures of 10-320 mbar at 298 K, the formation of FNO was studied by infrared diode laser spectroscopy at 1857.324 cm(-1). Comparative...... studies were carried out at pressures of 250-1000 mbar SF6 and temperatures of 298 and 341 K, where the formation of FNO was studied by monitoring the transient absorption of FNO at 310.5 nm. The observed pressure dependence is represented in terms of a fall-off curve with the following values of the...... limiting high- and low-pressure rate coefficients, k(rec,infinity) = (2.5 +/- 0.8) x 10(10) M(-1) s(-1) and k(rec,0)/[SF6] = (1.5 +/- 0.3) x 10(11) x (T/300)(-1.0) M(-2) s(-1) in the temperature range 200-400 K, and with the broadening factor, F-cent = 0.878 at 298 K....

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

    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.

  14. Thermodynamics of hydrogen bonding of weak bases in alcohol solutions: Calorimetry of solution, IR-spectroscopy and vapor pressure analysis

    Zaitseva, Ksenia V.; Varfolomeev, Mikhail A.; Solomonov, Boris N.

    2012-06-01

    The properties of solutes and their reactivity in aliphatic alcohols significantly depend on the formation of hydrogen bonds. In this work, calorimetric, FTIR-spectroscopic and gas chromatographic vapor pressure studies of hydrogen bonds of weak bases in solution of aliphatic alcohols were carried out. Enthalpies of solutions at infinite dilution of ketones, nitriles and acetates in methanol and octan-1-ol were measured. Obtained from the calorimetric data, the enthalpies of specific interaction of weak bases in aliphatic alcohols unexpectedly found to be positive. IR spectra of solutions of ketones in aliphatic alcohols at infinite dilution were measured at different temperatures. Enthalpies of specific interaction in studied systems obtained from the spectroscopic data confirmed the endothermic process and are in good agreement with calorimetric results. Gibbs energies and entropies of specific interaction of weak bases in aliphatic alcohols were determined. Obtained results show, that the hydrogen bonding process of weak bases in aliphatic alcohols differs substantially from the formation of complexes 1:1 ROH⋯B (B - weak proton acceptor) in aprotic media. The complicated process of hydrogen bonding of weak bases in aliphatic alcohols apparently is controlled by the entropy factor, because these values are above zero.

  15. Seasonal Variability of Saturn's Tropospheric Temperatures, Winds and Para-H$_2$ from Cassini Far-IR Spectroscopy

    Fletcher, Leigh N; Achterberg, Richard K; Orton, Glenn S; Flasar, F Michael

    2015-01-01

    Far-IR 16-1000 $\\mu$m spectra of Saturn's hydrogen-helium continuum measured by Cassini's Composite Infrared Spectrometer (CIRS) are inverted to construct a near-continuous record of upper tropospheric (70-700 mbar) temperatures and para-H$_2$ fraction as a function of latitude, pressure and time for a third of a Saturnian year (2004-2014, from northern winter to northern spring). The thermal field reveals evidence of reversing summertime asymmetries superimposed onto the belt/zone structure. The temperature structure that is almost symmetric about the equator by 2014, with seasonal lag times that increase with depth and are qualitatively consistent with radiative climate models. Localised heating of the tropospheric hazes (100-250 mbar) create a distinct perturbation to the temperature profile that shifts in magnitude and location, declining in the autumn hemisphere and growing in the spring. Changes in the para-H$_2$ ($f_p$) distribution are subtle, with a 0.02-0.03 rise over the spring hemisphere (200-500 ...

  16. Ultra-Sensitive Transition-Edge Sensors (TESs) for Far-IR/Submm Space-Borne Spectroscopy

    Kenyon, M.; Day, P. K.; Bradford, C. M.; Bock, J .J.; Leduc, H. G.

    2011-01-01

    We have built surface micromachined thin-film metallized Si(x)N(y) optical absorbers for transition-edge sensors (TESs) suitable for the Background - Limited far-IR/Submm Spectrograph (BLISS). BLISS is a broadband (38 micrometers - 433 micrometers), grating spectrometer consisting of five wavebands each with a modest resolution of R (is) approx. 1000. Because BLISS requires the effective noise equivalent power (NEP) of the TES to be below 10 (exp 19) W/Hz(exp 1/2), our TESs consist of four long (1000 micrometers), narrow (0.4 micrometers ), and thin (0.25 micrometers ) Si(x) N(y) support beams that reduce the thermal conductance G between the substrate and the optical absorber. To reduce the heat capacity of the absorber and make the response time tau fast enough for BLISS, our absorbers are patterned into a mesh geometry with a fill factor of less than 10%. We use a bilayer of Ti/Au to make the effective impedance of the absorber match the impedance of the incoming radiation for each band. Measurements of the response time of the metallized absorbers to heat pulses show that their heat capacity exceeds the predictions of the Debye model. Our results are suggestive that the surface of the low pressure chemical vapor deposition (LPCVD) Si(x)N(y) used in the absorbers' construction is the source of microstates that dominate the heat capacity.

  17. Structural studies of some phospho-borate glasses using ultrasonic pulse-echo technique, DSC and IR spectroscopy

    Glasses in the system (95-x) [0.25 Na2O-0.75 B2O3]-x P2O5-5 Fe2O3 (0≤x≤15 mol%), have been prepared by the melt quenching technique. Elastic properties and FT-IR spectroscopic studies have been employed to study the role of P2O5 on the structure of the glass system. Elastic properties Poisson's ratio, micro-hardness and Debye temperature have been investigated using sound wave velocity measurements at 4 MHz (both longitudinal and shear) at room temperature. The results showed that the density and the molar volume increase as both sound velocities and the determined glass transition temperatures decrease with increasing the contents of P2O5. Infrared spectra of the glasses reveal that the borate network consists of diborate units and is affected by the increase in the concentration of P2O5 content as a second network former. These results are interpreted in terms of the replacement of the diborate units with B-O-B bridges by phosphate units with non-bridging oxygens (NBOs). Therefore, the elastic moduli are observed to decrease with the increase in P2O5 content.

  18. Living Matter Observations with a Novel Hyperspectral Supercontinuum Confocal Microscope for VIS to Near-IR Reflectance Spectroscopy

    Francesca R. Bertani

    2013-10-01

    Full Text Available A broad range hyper-spectroscopic microscope fed by a supercontinuum laser source and equipped with an almost achromatic optical layout is illustrated with detailed explanations of the design, implementation and data. The real novelty of this instrument, a confocal spectroscopic microscope capable of recording high resolution reflectance data in the VIS-IR spectral range from about 500 nm to 2.5 μm wavelengths, is the possibility of acquiring spectral data at every physical point as defined by lateral coordinates, X and Y, as well as at a depth coordinate, Z, as obtained by the confocal optical sectioning advantage. With this apparatus we collect each single scanning point as a whole spectrum by combining two linear spectral detector arrays, one CCD for the visible range, and one InGaAs infrared array, simultaneously available at the sensor output channel of the home made instrument. This microscope has been developed for biomedical analysis of human skin and other similar applications. Results are shown illustrating the technical performances of the instrument and the capability in extracting information about the composition and the structure of different parts or compartments in biological samples as well as in solid statematter. A complete spectroscopic fingerprinting of samples at microscopic level is shown possible by using statistical analysis on raw data or analytical reflectance models based on Abelés matrix transfer methods.

  19. Differentiation and quality estimation of Cordyceps with infrared spectroscopy

    Yang, Ping; Song, Ping; Sun, Su-Qin; Zhou, Qun; Feng, Shu; Tao, Jia-Xun

    2009-11-01

    Heretofore, a scientific and systemic method for differentiation and quality estimation of a well-known Chinese traditional medicine, 'Cordyceps', has not been established in modern market. In this paper, Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to propose a method for analysis of Cordyceps. It has presented that IR spectra of real Cordyceps of different origins and counterfeits have their own macroscopic fingerprints, with discriminated shapes, positions and intensities. Their secondary derivative spectra can amplify the differences and confirm the potentially characteristic IR absorption bands 1400-1700 cm -1 to be investigated in 2D-IR. Many characteristic fingerprints are discovered in 2D-IR spectra in the range of 1400-1700 cm -1 and hetero 2D spectra of 670-780 cm -1 × 1400-1700 cm -1. The different fingerprints display different chemical constitutes. Through the three steps, different Cordyceps and their counterfeits can be discriminated effectively and their qualities distinctly display. Successful analysis of eight Cordyceps capsule products has proved the practicability of the method, which can also be applied to the quality estimation of other Chinese traditional medicines.

  20. Exoplanet Science with the European Extremely Large Telescope. The Case for Visible and Near-IR Spectroscopy at High Resolution

    Udry, S; Bouchy, F; Cameron, A Collier; Henning, T; Mayor, M; Pepe, F; Piskunov, N; Pollacco, D; Queloz, D; Quirrenbach, A; Rauer, H; Rebolo, R; Santos, N C; Snellen, I; Zerbi, F

    2014-01-01

    Exoplanet science is booming. In 20 years our knowledge has expanded considerably, from the first discovery of a Hot Jupiter, to the detection of a large population of Neptunes and super-Earths, to the first steps toward the characterization of exoplanet atmospheres. Between today and 2025, the field will evolve at an even faster pace with the advent of several space-based transit search missions, ground-based spectrographs, high-contrast imaging facilities, and the James Webb Space Telescope. Especially the ESA M-class PLATO mission will be a game changer in the field. From 2024 onwards, PLATO will find transiting terrestrial planets orbiting within the habitable zones of nearby, bright stars. These objects will require the power of Extremely Large Telescopes (ELTs) to be characterized further. The technique of ground-based high-resolution spectroscopy is establishing itself as a crucial pathway to measure chemical composition, atmospheric structure and atmospheric circulation in transiting exoplanets. A hig...

  1. Interaction between DNA and chromosomal proteins HMGB1 and H1 studied by IR/VCD spectroscopy

    Polyanichko, Alexander; Chikhirzhina, Elena

    2013-07-01

    Binary complexes of calf thymus DNA with calf thymus non-histone chromosomal protein HMGB1 and linker histone H1 were studied using FTIR/VCD spectroscopy. The spectroscopic data showed that the interaction of the protein HMGB1 and histone H1 with DNA resulted in formation of two different types of the macromolecular complexes. Histone H1 retained its native structure even at high concentrations and induced DNA condensation upon binding at the protein to DNA ratio r (w/w) in the complex r ⩾ 0.3. HMGB1 demonstrated the ability to form soluble complexes at considerably higher protein to DNA ratios. The obtained data suggest that the HMGB1 also participated in the protein-protein interactions via its C-terminal domain.

  2. Component analysis and growth process of nasopharyngeal calculus as revealed by Fourier transform infrared (FT-IR) spectroscopy.

    Ogawa, T; Shibata, A; Maeda, Y; Uno, Y; Okano, M; Nishizaki, K; Ohsaki, K

    2003-06-01

    A quite rare case of nasopharyngeal calculus in a woman in her twenties associated with the nasal discharge of pseudomonas infection was reported. As the substance was irregularly large in size, we extracted it partially by piecemeal resection using forceps and also by cracking technique using the holmium yttrium-aluminum-garnet (YAG) laser, under saline irrigation and stereotactic microscopic navigator (SMN) system under endoscopic observation. The substance was firmly fixed to the pharyngeal tonsil bed. The final extract was a small piece of singly folded bandage, which is probably the focal background for calculus formation. In a cross section of calculus specimen removed during surgery, Fourier transform infrared (FT-IR) analysis revealed that a) signal ratio of methylene group (organic substance) to amide I (protein) was 21.6% at the nasal cavity side, gradually decreased toward nasal mucous membrane showing approximate 50%, b) signal ratio of amide I to P04(3-) (inorganic substance) ranged between 17.7% and 26.7% at the different sites and inside the calculus, the protein content was approximate 1/5 of the inorganic substance, and c) signal ratio of the methylene group to amide I at the nasal cavity site showed that their contents were almost equal. The quantity of the organic substance was estimated at approximate 1/2 quantity of the protein at both the central part and the part contacted with the mucous membrane. From these results, it seems that throughout the course of calculus growth, both inorganic substance and protein remain almost constant inside the calculus, while organic substance is released from the internal part of the calculus being probably formed at an early stage. PMID:12899453

  3. Analysis of crystallized lactose in milk powder by Fourier-transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

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

    2010-06-01

    Infrared (IR) spectroscopy is used in combination with two-dimensional (2D) correlation IR spectroscopy to conduct rapid non-destructive quantitative research in milk powder without additional separation steps. The experiments conducted in both FT-IR and 2D FT-IR spectra suggest that characteristic spectroscopic features of milk powder containing different carbohydrate can be detected, and then determine the type of carbohydrate. To predict the approximate content of lactose while the carbohydrate is lactose, different amount of crystallized lactose has been added to the reference milk powder. The correlation coefficient could be used to determine the content of crystallized lactose in milk powder. The method provides a rapid and convenient means for assessing the quality of milk powder.

  4. Seasonal variability of Saturn's tropospheric temperatures, winds and para-H2 from Cassini far-IR spectroscopy

    Fletcher, Leigh N.; Irwin, P. G. J.; Achterberg, R. K.; Orton, G. S.; Flasar, F. M.

    2016-01-01

    Far-IR 16-1000 μ m spectra of Saturn's hydrogen-helium continuum measured by Cassini's Composite Infrared Spectrometer (CIRS) are inverted to construct a near-continuous record of upper tropospheric (70-700 mbar) temperatures and para-H2 fraction as a function of latitude, pressure and time for a third of a saturnian year (2004-2014, from northern winter to northern spring). The thermal field reveals evidence of reversing summertime asymmetries superimposed onto the belt/zone structure. The temperature structure is almost symmetric about the equator by 2014, with seasonal lag times that increase with depth and are qualitatively consistent with radiative climate models. Localised heating of the tropospheric hazes (100-250 mbar) create a distinct perturbation to the temperature profile that shifts in magnitude and location, declining in the autumn hemisphere and growing in the spring. Changes in the para-H2 (fp) distribution are subtle, with a 0.02-0.03 rise over the spring hemisphere (200-500 mbar) perturbed by (i) low-fp air advected by both the springtime storm of 2010 and equatorial upwelling; and (ii) subsidence of high-fp air at northern high latitudes, responsible for a developing north-south asymmetry in fp . Conversely, the shifting asymmetry in the para-H2 disequilibrium primarily reflects the changing temperature structure (and hence the equilibrium distribution of fp), rather than actual changes in fp induced by chemical conversion or transport. CIRS results interpolated to the same point in the seasonal cycle as re-analysed Voyager-1 observations (early northern spring) show qualitative consistency from year to year (i.e., the same tropospheric asymmetries in temperature and fp), with the exception of the tropical tropopause near the equatorial zones and belts, where downward propagation of a cool temperature anomaly associated with Saturn's stratospheric oscillation could potentially perturb tropopause temperatures, para-H2 and winds. Quantitative

  5. Seasonal variability of Saturn's tropospheric temperatures, winds and para-H2 from Cassini far-IR spectroscopy

    Fletcher, Leigh N.; Irwin, P. G. J.; Achterberg, R. K.; Orton, G. S.; Flasar, F. M.

    2016-01-01

    Far-IR 16-1000 μ m spectra of Saturn's hydrogen-helium continuum measured by Cassini's Composite Infrared Spectrometer (CIRS) are inverted to construct a near-continuous record of upper tropospheric (70-700 mbar) temperatures and para-H2 fraction as a function of latitude, pressure and time for a third of a saturnian year (2004-2014, from northern winter to northern spring). The thermal field reveals evidence of reversing summertime asymmetries superimposed onto the belt/zone structure. The temperature structure is almost symmetric about the equator by 2014, with seasonal lag times that increase with depth and are qualitatively consistent with radiative climate models. Localised heating of the tropospheric hazes (100-250 mbar) create a distinct perturbation to the temperature profile that shifts in magnitude and location, declining in the autumn hemisphere and growing in the spring. Changes in the para-H2 (fp) distribution are subtle, with a 0.02-0.03 rise over the spring hemisphere (200-500 mbar) perturbed by (i) low-fp air advected by both the springtime storm of 2010 and equatorial upwelling; and (ii) subsidence of high-fp air at northern high latitudes, responsible for a developing north-south asymmetry in fp . Conversely, the shifting asymmetry in the para-H2 disequilibrium primarily reflects the changing temperature structure (and hence the equilibrium distribution of fp), rather than actual changes in fp induced by chemical conversion or transport. CIRS results interpolated to the same point in the seasonal cycle as re-analysed Voyager-1 observations (early northern spring) show qualitative consistency from year to year (i.e., the same tropospheric asymmetries in temperature and fp), with the exception of the tropical tropopause near the equatorial zones and belts, where downward propagation of a cool temperature anomaly associated with Saturn's stratospheric oscillation could potentially perturb tropopause temperatures, para-H2 and winds. Quantitative

  6. Spectroscopy

    Hellman, Hal

    1968-01-01

    This booklet discusses spectroscopy, the study of absorption of radiation by matter, including X-ray, gamma-ray, microwave, mass spectroscopy, as well as others. Spectroscopy has produced more fundamental information to the study of the detailed structure of matter than any other tools.

  7. Physical profiling and IR spectroscopy: simple and effective methods to discriminate between genuine and counterfeit samples of Viagra® and Cialis®.

    Custers, Deborah; Vandemoortele, Suzanne; Bothy, Jean-Luc; De Beer, Jacques O; Courselle, Patricia; Apers, Sandra; Deconinck, Eric

    2016-03-01

    Counterfeit medicines are a global threat to public health. High amounts enter the European market, enforcing the need for simple techniques to help customs detect these pharmaceuticals. This study focused on physical profiling and IR spectroscopy to obtain a prime discrimination between genuine and illegal Viagra® and Cialis® medicines. Five post-tableting characteristics were explored: colour, mass, long length, short length, and thickness. Hypothesis testing showed that most illegal samples (between 60 and 100%) significantly differ from the genuine medicines, in particular for mass and long length. Classification and Regression Trees (CART) analysis resulted in a good discrimination between genuine and illegal medicines (98.93% correct classification rate for Viagra®, 99.42% for Cialis®). Moreover, CART confirmed the observation that mass and long length are the key physical characteristics which determine the observed discrimination. IR analysis was performed on tablets without blister and on tablets in intact blister. These data were analyzed using Soft Independent Modelling of Class Analogy (SIMCA) and Partial Least Squares - Discriminant Analysis (PLS-DA). Supervised techniques needed to be applied since Principal Component Analysis (PCA) was not able to generate the desired discrimination. Our study shows that a perfect discrimination between genuine and illegal medicines can be made by both SIMCA and PLS-DA without removing the tablets from the blister. This approach has the advantage of keeping the blister intact. Our study demonstrates that these user friendly techniques are reliable methods to aid customs to obtain a prime distinction between genuine and illegal samples on the spot. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26033891

  8. The physical nature of the 8 o'clock arc based on near-IR IFU spectroscopy with SINFONI

    Shirazi, M; Nesvadba, N; Allam, S; Brinchmann, J; Tucker, D

    2013-01-01

    We present an analysis of near-infrared integral field unit spectroscopy for the gravitationally lensed Lyman break galaxy, the 8 o'clock arc, taken with SINFONI on the Very Large Telescope. We explore the shape of the spatially-resolved H\\beta\\ profile and demonstrate that we can decompose it into three main components that partially overlap (spatially) but are distinguishable when we include the dynamical information. To study the de-lensed morphology of the galaxy we make use of existing B & H imaging from the Hubble Space Telescope and construct a rigorous lens model using a Bayesian grid based lens modeling technique. We apply this lens model to the SINFONI data cube to construct the de-lensed H\\beta\\ line map and the velocity and velocity dispersion maps of the galaxy. We explore the dynamical state of the galaxy and find that the 8 o'clock arc has a complex velocity field that is not simply explained by a single rotating disk. The H\\beta\\ profile of the galaxy shows a blue-shifted wing suggesting g...

  9. The study of hydrogen bonding and π⋯π interactions in phenol⋯ethynylbenzene complex by IR spectroscopy.

    Vojta, Danijela; Vazdar, Mario

    2014-11-11

    Weak hydrogen bonds between phenol and ethynylbenzene in tetrachloroethene were explored by using FTIR spectroscopy. Association constants (Kc) were determined by high dilution method at two temperatures, 20°C and 26°C, and they are, respectively, 0.54±0.09 mol(-1) dm3 and 0.36±0.08 mol(-1) dm3. The position of ethynylbenzene stretching band, when in hydrogen bonding complex with phenol (CC⋯), is proposed to be governed by the interplay of OH⋯π (CC moiety or phenyl ring of ethynylbenzene) and π⋯π (phenyl ring of phenol⋯CC moiety or phenyl ring of ethynylbenzene) interactions. This conclusion is supported by the findings on the complex between ethanol and ethynylbenzene; in the latter, CC⋯ stretching band is shifted to the higher wavenumbers, as expected when ethynylbenzene interacts with hydrogen bond donor. Geometries and energies of the presumed complexes, as well as their vibrational spectra, are predicted by using ab initio calculations. The spectroscopic and thermodynamic data obtained here offer the missing pieces in the present picture of migration of H-atom of phenol OH group between competing hydrogen bond accepting centers on ethynylbenzene. PMID:24845872

  10. Optical and near-IR spectroscopy of candidate red galaxies in two z~2.5 proto-clusters

    Doherty, Michelle; De Breuck, Carlos; Ly, Chun; Kodama, Tadayuki; Kurk, Jaron; Seymour, Nick; Vernet, Joel; Stern, Daniel; Venemans, Bram; Kajisawa, Masaru; Tanaka, Ichi

    2009-01-01

    We present a spectroscopic campaign to follow-up red colour-selected candidate massive galaxies in two high redshift proto-clusters surrounding radio galaxies. We observed a total of 57 galaxies in the field of MRC0943-242 (z=2.93) and 33 in the field of PKS1138-262 (z=2.16) with a mix of optical and near-infrared multi-object spectroscopy. We confirm two red galaxies in the field of PKS1138-262 at the redshift of the radio galaxy. Based on an analysis of their spectral energy distributions, and their derived star formation rates from the H-alpha and 24um flux, one object belongs to the class of dust-obscured star-forming red galaxies, while the other is evolved with little ongoing star formation. This result represents the first red and mainly passively evolving galaxy to be confirmed as companion galaxies in a z>2 proto-cluster. Both red galaxies in PKS1138-262 are massive, of the order of 4-6x10^11 M_Sol. They lie along a Colour-Magnitude relation which implies that they formed the bulk of their stellar po...

  11. Spectroscopy

    Walker, S

    1976-01-01

    The three volumes of Spectroscopy constitute the one comprehensive text available on the principles, practice and applications of spectroscopy. By giving full accounts of those spectroscopic techniques only recently introduced into student courses - such as Mössbauer spectroscopy and photoelectron spectroscopy - in addition to those techniques long recognised as being essential in chemistry teaching - sucha as e.s.r. and infrared spectroscopy - the book caters for the complete requirements of undergraduate students and at the same time provides a sound introduction to special topics for graduate students.

  12. Two-dimensional vibrational-electronic spectroscopy

    Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira, E-mail: mkhalil@uw.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

    2015-10-21

    Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a

  13. Two-dimensional vibrational-electronic spectroscopy

    Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3− dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]− dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems

  14. Spectroscopy of luminous infrared galaxies at 2 microns: 1. The ultraluminous galaxies (L(sub IR) approximately greater than 10 (exp 12) solar luminosity)

    Goldader, Jeffrey D.; Joseph, R. D.; Doyon, Rene; Sanders, D. B.

    1995-01-01

    We present high-quality spectra covering the K window at a resolving power of 340 for a sample of 13 ultraluminous (L(sub IR) approximately greater than 10(exp 12) solar luminosity) infrared-selected galaxies, and line fluxes for a comparison sample of 24 lower luminosity galaxies. The 2 micrometers spectra of 10 of the ultraluminous galaxies are characterized by emission and absorption features commonly associated with stars and star formation; two others have the red power-law spectra and Br gamma line widths of Seyfert 1 galaxies; the final galaxy has strong emission from hot dust. We have found no broad-line active nuclei not already known from optical observations, despite the fact that the extinction at 2 micrometers is 1/10 that at optical wavelengths; any putative Seyfert 1 nuclei must be deeply buried. Powerful continua and emission lines from H2 and Br gamma are detected in all the ultraluminous galaxies. Comparing the H2 1-0 S(1), Br gamma, and 2 micrometers and far-infrared luminosities to those of the lower luminosity galaxies yields several major results. First, the dereddened Br gamma emission, relative to the far-infrared luminosity is significantly depressed in the ultraluminous sample, when compared to the lower luminosity galaxies. Five of the ultraluminous galaxies have L(sub Br gamma)L(sub IR) ratios lower than for any of the comparison objects. Second, the H2 1-0 S(1) luminosity is also responsible, directly or indirectly, for producing the excited H2, and that the H2 apparently comes from optically thin regions in both classes of objects. Third, eight of the 13 ultraluminous systems have lower 2 micrometers/far-infrared luminosity ratios than any of the lower luminosity galaxies, and five of these are the galaxies also deficient in Br gamma. These three findings may be understood if the the H2, Br gamma, and 2 mircometers continua in the ultraluminous galaxies arise from spatially distinct regions, with the continuum and Br gamma largely

  15. Doppler-free spectroscopy measurement of isotope shifts and hyperfine components of near-IR xenon and krypton transitions

    Xenon and krypton are used as propellant gas in electric thrusters, in which ejection of corresponding ions produces the desired thrust. As such gases contain several isotopes, a non-intrusive determination of the velocity distribution function of atoms and ions by absorption or LIF requires a precise knowledge of the line structures. We use Doppler-free Lamb-dip spectroscopy to determine isotope shifts and hyperfine structures of odd isotopes of spectral lines of Xe and Kr atoms and Xe+ ion in the 805-835 nm range. Xenon and krypton are currently used as propellant gas in electric thrusters. The latter are considered as a promising concept for space applications owing to propellant mass savings and a high efficiency level. A Hall Effect Thruster (HET) can be seen as a hollow annular ceramic channel confining a magnetized low pressure DC discharge generated between an external hollow cathode and an anode. Electrons emitted from the cathode are trapped around Larmor orbits and experience an azimuthal drift. The resulting low electron mobility induces a strong electric field that is concentrated in a restricted area. The propellant gas, which is fed through the anode, is efficiently ionized by trapped electrons. Created ions are instantly accelerated along the thruster axis by the local electric field. A profound understanding of physical phenomena governing the plasma dynamics inside a HET necessitates to accurately measure the gas temperature, the ion velocity and the magnetic field magnitude during thrusters' operation. In order not to modify thruster plasma properties, these three quantities may be determined by means of laser-aided diagnostics allowing Doppler broadening, Doppler shift and Zeeman splitting measurement of Xe and Kr lines. However, due to the existence of Xe and Kr isotopes, some with non-zero nuclear spin, such measurements require a precise knowledge of the hyperfine structure of considered optical transitions. The hyperfine structure of a

  16. Lectures on 2D gravity and 2D string theory

    This report the following topics: loops and states in conformal field theory; brief review of the Liouville theory; 2D Euclidean quantum gravity I: path integral approach; 2D Euclidean quantum gravity II: canonical approach; states in 2D string theory; matrix model technology I: method of orthogonal polynomials; matrix model technology II: loops on the lattice; matrix model technology III: free fermions from the lattice; loops and states in matrix model quantum gravity; loops and states in the C=1 matrix model; 6V model fermi sea dynamics and collective field theory; and string scattering in two spacetime dimensions

  17. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    Ferreira, Ary R. [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil); Küçükbenli, Emine [École Polytechnique Fédérale de Lausanne (EPFL), STI IMX THEOS, CH-1015 Lausanne (Switzerland); Gironcoli, Stefano de [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Condensed Matter Theory Sector, Via Bonomea 265, I-34136 Trieste (Italy); CNR-IOM DEMOCRITOS Simulation Center, Via Bonomea 265, I-34136 Trieste (Italy); Souza, Wladmir F.; Chiaro, Sandra Shirley X. [PETROBRAS-CENPES, Ilha do Fundão, Rio de Janeiro, RJ 21941-915 (Brazil); Konstantinova, Elena [IFSudeste MG, Department of Natural Sciences, Juiz de Fora, MG 36080-001 (Brazil); Leitão, Alexandre A., E-mail: alexandre.leitao@ufjf.edu.br [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil)

    2013-09-23

    Highlights: • Some γ-Alumina surface models already reported in the literature were revisited. • From statistical thermodynamics experimental volcano-type curve was simulated. • From GIPAW calculations H-1 MAS NMR spectra also could be simulated. - Abstract: The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the Al{sub III} centers at OH coverages of 9.0 and 6.0 OH/nm{sup 2}. We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of Al{sub III} centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the {sup 1}H MAS NMR spectra under high vacuum conditions (10{sup -5} Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834

  18. Regeneration of LOHC dehydrogenation catalysts: In-situ IR spectroscopy on single crystals, model catalysts, and real catalysts from UHV to near ambient pressure

    Amende, Max; Kaftan, Andre; Bachmann, Philipp; Brehmer, Richard; Preuster, Patrick; Koch, Marcus; Wasserscheid, Peter; Libuda, Jörg

    2016-01-01

    The Liquid Organic Hydrogen Carrier (LOHC) concept offers an efficient route to store hydrogen using organic compounds that are reversibly hydrogenated and dehydrogenated. One important challenge towards application of the LOHC technology at a larger scale is to minimize degradation of Pt-based dehydrogenation catalysts during long-term operation. Herein, we investigate the regeneration of Pt/alumina catalysts poisoned by LOHC degradation. We combine ultrahigh vacuum (UHV) studies on Pt(111), investigations on well-defined Pt/Al2O3 model catalysts, and near-ambient pressure (NAP) measurements on real core-shell Pt/Al2O3 catalyst pellets. The catalysts were purposely poisoned by reaction with the LOHC perhydro-dibenzyltoluene (H18-MSH) and with dicyclohexylmethane (DCHM) as a simpler model compound. We focus on oxidative regeneration under conditions that may be applied in real dehydrogenation reactors. The degree of poisoning and regeneration under oxidative reaction conditions was quantified using CO as a probe molecule and measured by infrared reflection-absorption spectroscopy (IRAS) and diffuse reflectance Fourier transform IR spectroscopy (DRIFTS) for planar model systems and real catalysts, respectively. We find that regeneration strongly depends on the composition of the catalyst surface. While the clean surface of a poisoned Pt(111) single crystal is fully restored upon thermal treatment in oxygen up to 700 K, contaminated Pt/Al2O3 model catalyst and core-shell pellet were only partially restored under the applied reaction conditions. Whereas partial regeneration on facet-like sites on supported catalysts is more facile than on Pt(111), carbonaceous deposits adsorbed at low-coordinated defect sites impede full regeneration of the Pt/Al2O3 catalysts.

  19. Ionic strength and composition govern the elasticity of biological membranes. A study of model DMPC bilayers by force- and transmission IR spectroscopy.

    Šegota, Suzana; Vojta, Danijela; Pletikapić, Galja; Baranović, Goran

    2015-02-01

    Infrared (IR) spectroscopy was used to quantify the ion mixture effect of seawater (SW), particularly the contribution of Mg(2+) and Ca(2+) as dominant divalent cations, on the thermotropic phase behaviour of 1,2-dimyristoyl-sn-glycero-3-posphocholine (DMPC) bilayers. The changed character of the main transition at 24 °C from sharp to gradual in films and the 1 °C shift of the main transition temperature in dispersions reflect the interactions of lipid headgroups with the ions in SW. Force spectroscopy was used to quantify the nanomechanical hardness of a DMPC supported lipid bilayer (SLB). Considering the electrostatic and ion binding equilibrium contributions while systematically probing the SLB in various salt solutions, we showed that ionic strength had a decisive influence on its nanomechanics. The mechanical hardness of DMPC SLBs in the liquid crystalline phase linearly increases with the increasing fraction of all ion-bound lipids in a series of monovalent salt solutions. It also linearly increases in the gel phase but almost three times faster (the corresponding slopes are 4.9 nN/100 mM and 13.32 nN/100 mM, respectively). We also showed that in the presence of divalent ions (Ca(2+) and Mg(2+)) the bilayer mechanical hardness was unproportionally increased, and that was accompanied with the decrease of Na(+) ion and increase of Cl(-) ion bound lipids. The underlying process is a cooperative and competitive ion binding in both the gel and the liquid crystalline phase. Bilayer hardness thus turned out to be very sensitive to ionic strength as well as to ionic composition of the surrounding medium. In particular, the indicated correlation helped us to emphasize the colligative properties of SW as a naturally occurring complex ion mixture. PMID:25447291

  20. In situ ATR-IR spectroscopy study of adsorbed protein: Visible light denaturation of bovine serum albumin on TiO2

    Highlights: ► We study the behavior of BSA protein adsorbed on TiO2 using in situ IR spectroscopy. ► We examine the secondary structure changes during light exposure. ► Visible light illumination creates random coil in the secondary structure of BSA. ► The denaturation of BSA adsorbed on TiO2 under visible light irradiation is irreversible. - Abstract: In this work in situ Fourier transform infrared-attenuated total reflection (FTIR-ATR) spectroscopy in a flow-through cell was used to study the effect of visible light irradiation on bovine serum albumin (BSA) adsorbed on porous TiO2 films. The experiments were performed in water at concentrations of 10−6 mol/l at room temperature. The curve fitting method of the second derivative spectra allowed us to explore details of the secondary structure of pure BSA in water and conformation changes upon adsorption as well as during and after illumination by visible light. The results clearly show that visible light influences the conformation of adsorbed BSA. The appearance of a shift of the amide I band, in the original spectra, from 1653 cm−1 to 1648 cm−1, is interpreted by the creation of random coil in the secondary structure of adsorbed BSA. The second derivative analysis of infrared spectra permits direct quantitative analysis of the secondary structural components of BSA, which show that the percentage of α-helix decreases during visible light illumination whereas the percentage of random coil increases.

  1. Vibrational behavior of Gelucire 50/13 by Raman and IR spectroscopies: A focus on the 1800-1000 cm-1 spectral range according to temperature and degree of hydration

    El Hadri, M.; Achahbar, A.; El Khamkhami, J.; Khelifa, B.; Tran Le Tuyet, C.; Faivre, V.; Abbas, O.; El Marssi, M.; Bougrioua, F.; Bresson, S.

    2015-03-01

    The present paper reports on physical and thermal properties of polyoxyethylene glycol glycerides (Gelucire 50/13) used as sustained release matrix forming agent in pharmaceutical applications. Gelucire 50/13 was essentially studied by Raman and IR spectroscopies according to the temperature and the degree of hydration. The hydration behavior of this amphiphilic excipient has been investigated with increasing water contents to study the behavior during dissolution. In the spectral range 1800-1000 cm-1, Raman and IR spectroscopies of Gelucire 50/13 were performed to characterize the contribution of its each components at room temperature, with emphasis placed on the evolution of the CH2 wagging and twisting, ν(Csbnd C) and ν(Csbnd O) vibrational modes regions (1400-1000 cm-1), along with analysis of the IR and Raman-active δ(CH2) deformation region (1500-1400 cm-1). In comparison with temperature and degree of hydration, in the spectral range 1800-1000 cm-1, the vibrational changes were directly correlated with conformational changes of the Gelucire structure. Overall, IR and Raman spectroscopy clearly demonstrated that the different functional groups studied could be characterized independently, allowing for the understanding of their role in Gelucire structure.

  2. Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

    Taniguchi, Y [Applied Chemistry Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan); Okuno, A [Research Department 3, Central Research, Bridgestone Co. Kodaira, Tokyo 187-8531 (Japan); Kato, M, E-mail: taniguti@sk.ritsumei.ac.j [Pharmaceutical Sciences Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan)

    2010-03-01

    Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the {alpha}-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular {beta}-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation ({Delta}V'' = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates ({Delta}V=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular {beta}-sheet is unfavorable under high pressure.

  3. Enhancing the sensitivity of mid-IR quantum cascade laser-based cavity-enhanced absorption spectroscopy using RF current perturbation.

    Manfred, Katherine M; Kirkbride, James M R; Ciaffoni, Luca; Peverall, Robert; Ritchie, Grant A D

    2014-12-15

    The sensitivity of mid-IR quantum cascade laser (QCL) off-axis cavity-enhanced absorption spectroscopy (CEAS), often limited by cavity mode structure and diffraction losses, was enhanced by applying a broadband RF noise to the laser current. A pump-probe measurement demonstrated that the addition of bandwidth-limited white noise effectively increased the laser linewidth, thereby reducing mode structure associated with CEAS. The broadband noise source offers a more sensitive, more robust alternative to applying single-frequency noise to the laser. Analysis of CEAS measurements of a CO(2) absorption feature at 1890  cm(-1) averaged over 100 ms yielded a minimum detectable absorption of 5.5×10(-3)  Hz(-1/2) in the presence of broadband RF perturbation, nearly a tenfold improvement over the unperturbed regime. The short acquisition time makes this technique suitable for breath applications requiring breath-by-breath gas concentration information. PMID:25503003

  4. The study of secondary effects in vibrational and hydrogen bonding properties of 2- and 3-ethynylpyridine and ethynylbenzene by IR spectroscopy.

    Vojta, Danijela; Matanović, Ivana; Kovačević, Goran; Baranović, Goran

    2014-11-11

    Weak hydrogen bonds formed by 2- and 3-ethynylpyridine and ethynylbenzene with trimethylphosphate and phenol were characterized by IR spectroscopy and DFT calculations (B3LYP/6-311++G(d, p)). The structure and stability of ethynylpyridines and ethynylbenzene in the gas phase and in the complexes with trimethylphosphate and phenol are discussed in terms of geometry and electronic charge redistribution. Anharmonic effects are taken into account when calculating vibrational wavenumbers of these systems what lead to partial improvement of agreement with experiment. The changes in the electronic charge distribution are behind the frequency shifts of the CC stretching in opposite direction depending on the role the ethyne molecule has in a hydrogen bonded complex (Δν̃=+9 cm(-1) in trimethylphosphate complexes, Δν̃=-3 cm(-1) in phenol complexes). The association constants were determined by keeping the concentrations of proton donors approximately constant and low enough to avoid self-association and the proton acceptors were present in excess. The values obtained for the association constants and enthalpy changes in C2Cl4 (for trimethylphosphate complexes K≈0.5-1.0 mol(-1)dm(3) and -ΔrH≈6-8 kJ mol(-1), for phenol complexes K≈20-40 mol(-1) dm3-ΔrH≈17-22 kJ mol(-1)) are in good agreement with literature data. PMID:24866088

  5. ESIPT and photodissociation of 3-hydroxychromone in solution: photoinduced processes studied by static and time-resolved UV/Vis, fluorescence, and IR spectroscopy.

    Chevalier, Katharina; Grün, Anneken; Stamm, Anke; Schmitt, Yvonne; Gerhards, Markus; Diller, Rolf

    2013-11-01

    The spectral properties of fluorescence sensors such as 3-hydroxychromone (3-HC) and its derivatives are sensitive to interaction with the surrounding medium as well as to substitution. 3-HC is a prototype system for other derivatives because it is the basic unit of all flavonoides undergoing ESIPT and is not perturbed by a substituent. In this study, the elementary processes and intermediate states in the photocycle of 3-HC as well as its anion were identified and characterized by the use of static and femtosecond time-resolved spectroscopy in different solvents (methylcyclohexane, acetonitrile, ethanol, and water at different pH). Electronic absorption and fluorescence spectra and lifetimes of the intermediate states were obtained for the normal, tautomer and anionic excited state, while mid-IR vibrational spectra yielded structural information on ground and excited states of 3-HC. A high sensitivity on hydrogen-bonding perturbations was observed, leading to photoinduced anion formation in water, while in organic solvents, different processes are suggested, including slow picosecond ESIPT and contribution of the trans-structure excited state or a different stable solvation state with different direction of OH. The formation of the latter could be favored by the lack of a substituent increasing contact points for specific solute-solvent interactions at the hydroxyl group compared to substituted derivatives. The effect of substituents has to be considered for the design of future fluorescence sensors based on 3-HC. PMID:24083478

  6. Radiation induced topotactic [2 + 2] dimerisation of acrylate derivatives among the layers of a CaFe layered double hydroxide followed by IR spectroscopy

    Srankó, D. F.; Canton, S.; Enghdahl, A.; Muráth, Sz.; Kukovecz, Á.; Kónya, Z.; Sipiczki, M.; Sipos, P.; Pálinkó, I.

    2013-07-01

    Various acrylates [E-phenylpropenoate, E-3(4‧-nitrophenyl)propenoate, E-3(2‧,5‧-difluorphenyl)propenoate, E-3(2‧-thienyl)propenoate, E-3(4‧-imidazolyl)propenoate or E-2,3-dimethylpropenoate] were successfully intercalated into Ca(II)Fe(III) layered double hydroxide (CaFe-LDH) verified by a range of instrumental methods. The possible arrangements for the organic anions were suggested on the basis of basal spacing data, layer thickness and the dimensions of the quantum chemically optimised structures of the acrylate ions. Using the acrylate-CaFe-LDHs as reactant-filled nanoreactors, photoinitiated topotactic [2 + 2] cyclisation reactions followed by IR spectroscopy could be performed with many representatives [E-phenylpropenoate-, E-3(4‧-nitrophenyl)propenoate-, E-3(2‧,5‧-difluorphenyl)propenoate- or E-3(2‧-thienyl)propenoate-CaFe-LDHs] resulting in cyclobutane derivatives within the layers of the host material indicating that there were domains where the intercalated anions were in close proximity to each other and in proper arrangement for the reaction to occur.

  7. NH3 adsorption and decomposition on Ir(110): A combined temperature programmed desorption and high resolution fast x-ray photoelectron spectroscopy study

    The adsorption and decomposition of NH3 on Ir(110) has been studied in the temperature range from 80 K to 700 K. By using high-energy resolution x-ray photoelectron spectroscopy it is possible to distinguish chemically different surface species. At low temperature a NH3 multilayer, which desorbs at ∼110 K, was observed. The second layer of NH3 molecules desorbs around 140 K, in a separate desorption peak. Chemisorbed NH3 desorbs in steps from the surface and several desorption peaks are observed between 200 and 400 K. A part of the NH3ad decomposes into NHad between 225 and 300 K. NHad decomposes into Nad between 400 K and 500 K and the hydrogen released in this process immediately desorbs. N2 desorption takes place between 500 and 700 K via Nad combination. The steady state decomposition reaction of NH3 starts at 500 K. The maximum reaction rate is observed between 540 K and 610 K. A model is presented to explain the occurrence of a maximum in the reaction rate. Hydrogenation of Nad below 400 K results in NHad. No NH2ad or NH3ad/NH3 were observed. The hydrogenation of NHad only takes place above 400 K. On the basis of the experimental findings an energy scheme is presented to account for the observations

  8. A study of stability of tungstophosphoric acid, H3PW12O40, using synchrotron XPS, XANES, Hexane cracking, XRD and IR spectroscopy

    Tungstophosphoric Acid (HPW) has been investigated using different spectroscopic and chemical techniques. Bulk sensitive techniques such as x-ray diffract ion (XRD) and infrared (IR) spectroscopy indicate that the acid is stable at temperatures as high as 300 degrees C or higher. However, our work suggests that HPW starts loosing stability at temperature as low as 200 degrees C. For instance, P 2p peak was not detected in the XPS spectrum of HPW preheated at 100 degrees C, but was clearly observed after preheating the acid at 200 degrees C and 400 degrees C. This suggests the destruction of the molecules of the surface leading to the enrichment of surface with phosphorus. These results may explain why HPW deactivates very fast, e.g., 8 min at 200 degrees C, in hexane cracking experiments. This could limit the use of HPW in surface reactions that even require moderate temperatures. Detailed infrared spectroscopic investigation of the HPW as a function of temperature showed a gradual in crease in absorbance of the W-O-W corner shared vibration relative to the absorbance of the other bands. This indicates that the symmetry, and hence the stability, of the molecule was decreased upon heating

  9. 2D-hahmoanimaation toteuttamistekniikat

    Smolander, Aku

    2009-01-01

    Opinnäytetyössä tutkitaan erilaisia 2D-hahmoanimaation toteuttamistekniikoita. Aluksi luodaan yleiskatsaus animoinnin historiaan ja tekniikoihin piirtämisestä mallintamiseen. Alkukatsauksen jälkeen tutkitaan 2D-hahmon suunnittelua ja liikkeitä koskevia sääntöjä. Hahmoanimaation liikkeissä huomionarvoisia asioita ovat muun muassa ajastus, liioittelu, ennakointi ja painovoima. Seuraavaksi perehdytään itse 2D-hahmoanimaation toteuttamistekniikoihin. Tavoitteena on selvittää, tutkia ja vertailla ...

  10. Spectroscopy

    Berg, Rolf W.

    This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules.......This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules....

  11. FT-IR, FT-Raman, UV-Visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol

    Chain, Fernando E.; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A.

    2015-03-01

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G∗ basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated 1H NMR and 13C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations.

  12. Absolute calibration of the intramolecular site preference of 15N fractionation in tropospheric N2O by FT-IR spectroscopy.

    Griffith, David W T; Parkes, Stephen D; Haverd, Vanessa; Paton-Walsh, Clare; Wilson, Stephen R

    2009-03-15

    Nitrous oxide (N(2)O) plays important roles in atmospheric chemistry both as a greenhouse gas and in stratospheric ozone depletion. Isotopic measurements of N(2)O have provided an invaluable insight into understanding its atmospheric sources and sinks. The preference for (15)N fractionation between the central and terminal positions (the "site preference") is particularly valuable because it depends principally on the processes involved in N(2)O production or consumption, rather than the (15)N content of the substrate from which it is formed. Despite the value of measurements of the site preference, there is no internationally recognized standard reference material of accurately known and accepted site preference, and there has been some lack of agreement in published studies aimed at providing such a standard. Previous work has been based on isotope ratio mass spectrometry (IRMS); in this work we provide an absolute calibration for the intramolecular site preference of (15)N fractionation of working standard gases used in our laboratory by a completely independent technique--high-resolution Fourier transform infrared (FT-IR) spectroscopy. By reference to this absolute calibration, we determine the site preference for 25 samples of tropospheric N(2)O collected under clean air conditions to be 19.8 per thousand +/- 2.1 per thousand. This result is in agreement with that based on the earlier absolute calibration of Toyoda and Yoshida (Toyoda , S. , and Yoshida , N. Anal. Chem. 1999 , 71, 4711-4718 ) who found an average tropospheric site preference of 18.7 per thousand +/- 2.2 per thousand. We now recommend an interlaboratory exchange of working standard N(2)O gases as the next step to providing an international reference standard. PMID:19231842

  13. Functional characterization of a first avian cytochrome P450 of the CYP2D subfamily (CYP2D49.

    Hua Cai

    Full Text Available The CYP2D family members are instrumental in the metabolism of 20-25% of commonly prescribed drugs. Although many CYP2D isoforms have been well characterized in other animal models, research concerning the chicken CYP2Ds is limited. In this study, a cDNA encoding a novel CYP2D enzyme (CYP2D49 was cloned from the chicken liver for the first time. The CYP2D49 cDNA contained an open reading frame of 502 amino acids that shared 52%-57% identities with other CYP2Ds. The gene structure and neighboring genes of CYP2D49 are conserved and similar to those of human CYP2D6. Additionally, similar to human CYP2D6, CYP2D49 is un-inducible in the liver and expressed predominantly in the liver, kidney and small intestine, with detectable levels in several other tissues. Metabolic assays of the CYP2D49 protein heterologously expressed in E. coli and Hela cells indicated that CYP2D49 metabolized the human CYP2D6 substrate, bufuralol, but not debrisoquine. Moreover, quinidine, a potent inhibitor of human CYP2D6, only inhibited the bufuralol 1'-hydroxylation activity of CYP2D49 to a negligible degree. All these results indicated that CYP2D49 had functional characteristics similar to those of human CYP2D6 but measurably differed in the debrisoquine 4'-hydroxylation and quinidine inhibitory profile. Further structure-function investigations that employed site-directed mutagenesis and circular dichroism spectroscopy identified the importance of Val-126, Glu-222, Asp-306, Phe-486 and Phe-488 in keeping the enzymatic activity of CYP2D49 toward bufuralol as well as the importance of Asp-306, Phe-486 and Phe-488 in maintaining the conformation of CYP2D49 protein. The current study is only the first step in characterizing the metabolic mechanism of CYP2D49; further studies are still required.

  14. Optoelectronics with 2D semiconductors

    Mueller, Thomas

    2015-03-01

    Two-dimensional (2D) atomic crystals, such as graphene and layered transition-metal dichalcogenides, are currently receiving a lot of attention for applications in electronics and optoelectronics. In this talk, I will review our research activities on electrically driven light emission, photovoltaic energy conversion and photodetection in 2D semiconductors. In particular, WSe2 monolayer p-n junctions formed by electrostatic doping using a pair of split gate electrodes, type-II heterojunctions based on MoS2/WSe2 and MoS2/phosphorene van der Waals stacks, 2D multi-junction solar cells, and 3D/2D semiconductor interfaces will be presented. Upon optical illumination, conversion of light into electrical energy occurs in these devices. If an electrical current is driven, efficient electroluminescence is obtained. I will present measurements of the electrical characteristics, the optical properties, and the gate voltage dependence of the device response. In the second part of my talk, I will discuss photoconductivity studies of MoS2 field-effect transistors. We identify photovoltaic and photoconductive effects, which both show strong photoconductive gain. A model will be presented that reproduces our experimental findings, such as the dependence on optical power and gate voltage. We envision that the efficient photon conversion and light emission, combined with the advantages of 2D semiconductors, such as flexibility, high mechanical stability and low costs of production, could lead to new optoelectronic technologies.

  15. Excitation of 2D plasmons in Cs/W(110)

    Benemanskaya, G V; Frank-Kamenetskaya, G E

    2001-01-01

    One studied the evolution of surface photoemission spectra for Cs/W(110) system at metastable Cs coatings exceeding monolayer. One showed possibility to observe 2D plasmons by means of threshold photoemission spectroscopy. One detected three photoemission peaks characterized by complicated behavior depending on Cd adsorption dose. The nature of peaks may be related to plasmon photoinduced excitation in quasi-2D Cs clusters, surface Cs plasmon and interface Cs-W plasmon

  16. Accretion Disks Phase Transitions 2-D or not 2-D?

    Abramowicz, M A; Igumenshchev, I V; Abramowicz, Marek Artur; Bjornsson, Gunnlaugur; Igumenshchev, Igor V.

    2000-01-01

    We argue that the proper way to treat thin-thick accretion-disk transitions should take into account the 2-D nature of the problem. We illustrate the physical inconsistency of the 1-D vertically integrated approach by discussing a particular example of the convective transport of energy.

  17. SES2D user's manual

    SES2D is an interactive graphics code designed to generate plots of equation of state data from the Los Alamos National Laboratory Group T-4 computer libraries. This manual discusses the capabilities of the code. It describes the prompts and commands and illustrates their use with a sample run

  18. 2D-Oide effect

    Blanco, O R; Bambade, P

    2015-01-01

    The Oide effect considers the synchrotron radiation in the final focusing quadrupole and it sets a lower limit on the vertical beam size at the Interaction Point, particularly relevant for high energy linear colliders. The theory of the Oide effect was derived considering only the radiation in the focusing plane of the magnet. This article addresses the theoretical calculation of the radiation effect on the beam size consider- ing both focusing and defocusing planes of the quadrupole, refered to as 2D-Oide. The CLIC 3 TeV final quadrupole (QD0) and beam parameters are used to compare the theoretical results from the Oide effect and the 2D-Oide effect with particle tracking in PLACET. The 2D-oide demonstrates to be important as it increases by 17% the contribution to the beam size. Further insight into the aberrations induced by the synchrotron radiation opens the possibility to partially correct the 2D-Oide effect with octupole magn

  19. Speciation of organic matter in sandy soil size fractions as revealed by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy

    Jiménez-Morillo, Nicasio T.; González-Vila, Francisco J.; Jordán, Antonio; Zavala, Lorena M.; de la Rosa, José M.; González-Pérez, José A.

    2015-04-01

    This research deals with the assessment of organic matter structural differences in soil physical fractions before and after lipid extractions. Soil samples were collected in sandy soils, Arenosols (WRB 2006) from the Doñana National Park (SW Spain) under different vegetation cover: cork oak (Quercus suber, QS), eagle fern (Pteridium aquilinum, PA), pine (Pinus pinea, PP) and rockrose (Halimium halimifolium, HH). Two size fractions; coarse (C: 1-2 mm) and fine (F: 0.05-0.25 mm) were studied from each soil. . In addition, the two fractions from each soil were exhaustively Soxhlet extracted with a Dichlorometane-Methanol (3:1) mixture to obtain the lipid-free fractions (LF) from each size fraction (LFC and LFF). The composition of the organic matter at a molecular level in the different soil fractions was approached by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy. These techniques are complementary and have been found suitable for the structural characterization of complex organic matrices (Moldoveanu, 1998; Piccolo and Stevenson, 1982); whereas Py-GC/MS provides detailed structural information of individual compounds present and a finger-printing of soil organic matter, FT-IR is informative about major functional groups present. The advantages of these techniques are well known: no need for pretreatment are fast to perform, highly reproducible and only small amount of samples are needed. Soil size fractions show contrasting differences in organic matter content (C 4-7 % and F > 40 %) and conspicuous differences were found in the pyrolysis products released by the fractions studied. The main families of pyrolysis compounds have well defined macromolecular precursors, such as lignin, polypeptides, polysaccharides and lipids (González-Vila et al., 2001). The C fractions yield higher relative abundance of lignin and polysaccharide derived pyrolysis compounds. Regarding the differences in the soil organic matter as affected by the different vegetation covers

  20. The metastable HCl · 6H2O phase – IR spectroscopy, phase transitions and kinetic/thermodynamic properties in the range 170–205 K

    S. Chiesa

    2013-07-01

    Full Text Available In this laboratory study, 1 to 2 μm thick polycrystalline ice films have been grown under stirred flow reactor (SFR conditions and subsequently doped with metered amounts of HCl under static conditions. A multidiagnostic approach including FTIR absorption spectroscopy in transmission, residual gas mass spectrometry (MS and total pressure measurement was employed. Depending on the growth protocol controlling both temperature and partial pressure of HCl (PHCl, either amorphous HCl/H2O or crystalline HCl hexahydrate (HCl · 6H2O have been obtained. After controlled doping with HCl and evaporation of excess H2O from the ice film, transmission FTIR of pure HCl · 6H2O films and use of calibrated residual gas MS enabled the measurement of differential (peak IR cross sections at several mid-IR frequencies (σ = (6.5 ± 1.9 × 10-19 cm2 molec-1 at 1635 cm-1 as an example. Two types of kinetic experiments on pure HCl · 6H2O have been performed under SFR conditions: (a evaporation of HCl · 6H2O under H2O-poor conditions over a narrow T range, and (b observation of the phase transition from crystalline HCl · 6H2O to amorphous HCl/H2O under H2O-rich conditions at increasing T. The temperature dependence of the zero-order evaporation flux of HCl in pure HCl · 6H2O monitored at 3426 cm-1 led to log(Jev molec cm-2s-1= (36.34 ± 3.20 - (80 810 ± 5800/2.303RT with R=8.312 JK−1 mol-1. HCl · 6H2O has a significant intrinsic kinetic barrier to HCl evaporation of 15.1 kJ mol-1 in excess of the HCl sublimation enthalpy of 65.8 kJ mol-1 at 200 K but is kinetically unstable (metastable at typical UT/LS conditions of HCl partial pressure (P(HCl and temperature. Water-rich HCl · 6H2O undergoes a facile phase transition from crystalline to the amorphous/ supercooled/disordered state easily observable at T≥ 195 K under both static and SFR conditions. This corresponds to low P(HCl in the neighborhood of 10-7 Torr that also prevails at the Upper Troposphere

  1. Multi-pollutants sensors based on near-IR telecom lasers and mid-IR difference frequency generation: development and applications; Instruments de mesure multi-polluants par spectroscopie infrarouge bases sur des lasers fibres et par generation de difference de frequences: developpement et applications

    Cousin, J

    2006-12-15

    At present the detection of VOC and other anthropic trace pollutants is an important challenge in the measurement of air quality. Infrared spectroscopy, allowing spectral regions rich in molecular absorption to be probed, is a suitable technique for in-situ monitoring of the air pollution. Thus the aim of this work was to develop instruments capable of detecting multiple pollutants for in-situ monitoring by IR spectroscopy. A first project benefited from the availability of the telecommunications lasers emitting in near-IR. This instrument was based on an external cavity diode laser (1500 - 1640 nm) in conjunction with a multipass cell (100 m). The detection sensitivity was optimised by employing a balanced detection and a sweep integration procedure. The instrument developed is deployable for in-situ measurements with a sensitivity of < 10{sup -8} cm{sup -1} Hz{sup -1/2} and allowed the quantification of chemical species such as CO{sub 2}, CO, C{sub 2}H{sub 2}, CH{sub 4} and the determination of the isotopic ratio {sup 13}CO{sub 2}/{sup 12}CO{sub 2} in combustion environment The second project consisted in mixing two near-IR fiber lasers in a non-linear crystal (PPLN) in order to produce a laser radiation by difference frequency generation in the middle-IR (3.15 - 3.43 {mu}m), where the absorption bands of the molecules are the most intense. The first studies with this source were carried out on detection of ethylene (C{sub 2}H{sub 4}) and benzene (C{sub 6}H{sub 6}). Developments, characterizations and applications of these instruments in the near and middle IR are detailed and the advantages of the 2 spectral ranges is highlighted. (author)

  2. Volcanic SO2 and SiF4 visualization using 2-D thermal emission spectroscopy – Part 1: Slant-columns and their ratios

    Grutter, M.; Harig, R.; Krueger, A.; Stremme, W.

    2012-01-01

    The composition and emission rates of volcanic gas plumes provide insight of the geologic internal activity, atmospheric chemistry, aerosol formation and radiative processes around it. Observations are necessary for public security and the aviation industry. Ground-based thermal emission infrared spectroscopy, which uses the radiation of the volcanic gas itself, allows for continuously monitoring during day and night from a safe distance. We present measurements on Popocatépetl volcano based ...

  3. Crystal structure and characterization of a novel luminescent 2D metal-organic framework, poly[aquaitaconatocalcium(II)] possessing an open framework structure with hydrophobic channels

    Nair, Remya M.; Sudarsanakumar, M. R.; Suma, S.; Prathapachandra Kurup, M. R.

    2016-02-01

    A novel 2D metal-organic framework poly[aquaitaconatocalcium(II)] with an open framework structure has been successfully grown by single gel diffusion technique. Sodium metasilicate was used for gel preparation. The structure was determined by single crystal X-ray diffraction. The compound crystallizes in monoclinic space group P21/c with hydrophobic 1D channels. The obtained crystals were further characterized by elemental analysis, FT-IR and UV-Visible spectroscopy, powder X-ray diffraction and thermogravimetry. The luminescent property of the complex was also discussed.

  4. Metrology for graphene and 2D materials

    Pollard, Andrew J.

    2016-09-01

    The application of graphene, a one atom-thick honeycomb lattice of carbon atoms with superlative properties, such as electrical conductivity, thermal conductivity and strength, has already shown that it can be used to benefit metrology itself as a new quantum standard for resistance. However, there are many application areas where graphene and other 2D materials, such as molybdenum disulphide (MoS2) and hexagonal boron nitride (h-BN), may be disruptive, areas such as flexible electronics, nanocomposites, sensing and energy storage. Applying metrology to the area of graphene is now critical to enable the new, emerging global graphene commercial world and bridge the gap between academia and industry. Measurement capabilities and expertise in a wide range of scientific areas are required to address this challenge. The combined and complementary approach of varied characterisation methods for structural, chemical, electrical and other properties, will allow the real-world issues of commercialising graphene and other 2D materials to be addressed. Here, examples of metrology challenges that have been overcome through a multi-technique or new approach are discussed. Firstly, the structural characterisation of defects in both graphene and MoS2 via Raman spectroscopy is described, and how nanoscale mapping of vacancy defects in graphene is also possible using tip-enhanced Raman spectroscopy (TERS). Furthermore, the chemical characterisation and removal of polymer residue on chemical vapour deposition (CVD) grown graphene via secondary ion mass spectrometry (SIMS) is detailed, as well as the chemical characterisation of iron films used to grow large domain single-layer h-BN through CVD growth, revealing how contamination of the substrate itself plays a role in the resulting h-BN layer. In addition, the role of international standardisation in this area is described, outlining the current work ongoing in both the International Organization of Standardization (ISO) and the

  5. Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Mapping Coupled with Multivariate Curve Resolution (MCR) for Studying the Miscibility of Chlorobutyl Rubber/Polyamide-12 Blends.

    Tang, Yongjiao; Jing, Nan; Zhang, Pudun

    2015-11-01

    A series of chlorobutyl rubber/polyamide-12 (CIIR/PA-12) blends compatibilized by different amounts of maleic anhydride (MAH) grafted polypropylene (PP-g-MAH) were investigated by attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) mapping. Multivariate curve resolution (MCR) was used to process the FT-IR images. Both the spectra of pure components in the blends and their concentration distributions in a micro-region were acquired. Our results demonstrated that the blend with 15 parts per hundred rubber PP-g-MAH showed the best miscibility. An amide interphase and an imide interphase were inferred by analyzing the spectra of MCR component 3 of the blends with and without PP-g-MAH, respectively. Correspondingly, two different compatibilizing mechanisms were proposed for these blends. PMID:26647055

  6. Electronic and chemical structure of an organic light emitter embedded in an inorganic wide-bandgap semiconductor: Photoelectron spectroscopy of layered and composite structures of Ir(BPA) and ZnSe

    Dimamay, Mariel [Institute of Materials Science, Darmstadt University of Technology, Alarich-Weiss-Strasse 2, D-64287 Darmstadt (Germany); Laboratoire de Chimie des Polymères Organiques, CNRS, Université de Bordeaux, UMR 5629-16 Avenue Pey-Berland, 33607 Pessac (France); Mayer, Thomas; Jaegermann, Wolfram [Institute of Materials Science, Darmstadt University of Technology, Alarich-Weiss-Strasse 2, D-64287 Darmstadt (Germany); Hadziioannou, Georges [Laboratoire de Chimie des Polymères Organiques, CNRS, Université de Bordeaux, UMR 5629-16 Avenue Pey-Berland, 33607 Pessac (France)

    2015-05-07

    Luminescent organic phases embedded in conductive inorganic matrices are proposed for hybrid organic-inorganic light-emitting diodes. In this configuration, the organic dye acts as the radiative recombination site for charge carriers injected into the inorganic matrix. Our investigation is aimed at finding a material combination where the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the organic dye are situated in between the valence and conduction bands of the inorganic matrix in order to promote electron and hole transfer from the matrix to the dye. Bilayer and composite thin films of zinc selenide (ZnSe) and a red iridium complex (Ir(BPA)) organic light emitter were prepared in situ via UHV thermal evaporation technique. The electronic and atomic structures were studied applying X-ray and ultraviolet photoelectron spectroscopies. The measured energy band alignments for the ZnSe/Ir(BPA) bilayer and ZnSe+Ir(BPA) composite reveal that the HOMO and LUMO of the organic dye are positioned in the ZnSe bandgap. For the initial steps of ZnSe deposition on a dye film to form Ir(BPA)/ZnSe bilayers, zinc atoms intercalate into the dye film leaving behind an excess of selenium at the interface that partly reacts with dye molecules. Photoelectron spectroscopy of the composites shows the same species suggesting a similar mechanism. This mechanism leads to composite films with increased content of amorphous phases in the inorganic matrix, thereby affecting its conductivity, as well as to the presence of nonradiative recombination sites provided by the intercalated Zn atoms.

  7. 2D-animaatiotuotannon optimointi

    Saturo, Reetta

    2015-01-01

    Tämän opinnäytetyön tavoitteena on tutkia 2D-animaatiotuotannon optimoinnin mahdollisuuksia tiukan tuotantoaikataulun vaatimuksissa. Tutkielmassa tarkastellaan kahta asiakasprojektia, jotka on toteutettu pienellä tuotantotiimillä. Työkaluna animaatioissa on käytetty pääosin Adoben After Effects -ohjelmistoa. Tutkielman alussa esitellään animaatiotuotannot, joiden tuloksena syntyi kaksi lyhyttä mainoselokuvaa. Sen jälkeen käydään läpi animaatioelokuvan tuotantoprosessia vaiheittain ja tark...

  8. Head First 2D Geometry

    Fallow), Stray

    2009-01-01

    Having trouble with geometry? Do Pi, The Pythagorean Theorem, and angle calculations just make your head spin? Relax. With Head First 2D Geometry, you'll master everything from triangles, quads and polygons to the time-saving secrets of similar and congruent angles -- and it'll be quick, painless, and fun. Through entertaining stories and practical examples from the world around you, this book takes you beyond boring problems. You'll actually use what you learn to make real-life decisions, like using angles and parallel lines to crack a mysterious CSI case. Put geometry to work for you, and

  9. Using ATR-FT/IR molecular spectroscopy to detect effects of blend DDGS inclusion level on the molecular structure spectral and metabolic characteristics of the proteins in hulless barley

    Zhang, Xuewei; Yu, Peiqiang

    2012-09-01

    The objectives of this study were to investigate the effects of inclusion of a bioethanol co-product of blend DDGS (wheat:corn = 70%:30%) on protein molecular structure spectral and metabolic characteristics in hulless barley-based feed using ATR-FT/IR molecular spectroscopy. Hulless barley grain with the blend DDGS were mixed in the five ratios. The results showed that when blend DDGS was included at an increased ratio, predicted truly absorbed protein supply was highly and linearly increased (P products for dairy and beef cattle.

  10. An X-ray photoelectron spectroscopy study of the products of the interaction of gaseous IrF6 with fine UO2F2

    Prusakov Vladimir N.; Teterin Yury A.; Trotsenko Nikolai M.; Maslakov Konstantin I.; Teterin Anton Yu.; Ivanov Kirill E.; Bochagin Filipp S.; Utrobin Dmitry V.

    2007-01-01

    Nuclear fuel reprocessing by fluorination, a dry method of regeneration of spent nuclear fuel, uses UO2F2 for the separation of plutonium from gaseous mixtures. Since plutonium requires special treatment, IrF6 was used as a thermodynamic model of PuF6. The model reaction of the interaction of gaseous IrF6 with fine UO2F2 in the sorption column revealed a change of color of the sorption column contents from pale-yellow to gray and black, indicating the formation of products of such an interact...

  11. SPITZER MID-IR SPECTROSCOPY OF POWERFUL 2 JY AND 3CRR RADIO GALAXIES. I. EVIDENCE AGAINST A STRONG STARBURST-AGN CONNECTION IN RADIO-LOUD AGN

    We present deep Spitzer/Infrared Spectrograph (IRS) spectra for complete samples of 46 2 Jy radio galaxies (0.05 75%) than their more extended counterparts (≈15%-25%). We discuss this result in the context of a possible bias toward the selection of compact radio sources triggered in gas-rich environments.

  12. IR mass-resolved spectroscopy of complexes without chromophore: Cyclohexanol·(H{sub 2}O){sub n}, n = 1–3 and cyclohexanol dimer

    León, Iker; Montero, Raúl; Longarte, Asier; Fernández, José A., E-mail: josea.fernandez@ehu.es [Department of Physical Chemistry, Faculty of Science and Technology, University of the Basque Country-UPV/EHU, Barrio Sarriena s/n, Leioa 48940 (Spain)

    2013-11-07

    Mass-resolved IR spectra of cyclohexanol-water clusters and cyclohexanol dimer in supersonic expansions are presented for the first time. A combination of ns and fs IR lasers made possible recording such spectra without inclusion of a chromophore or a messenger atom. Furthermore, employment of the recently developed IR{sup 3} technique [I. León, R. Montero, F. Castaño, A. Longarte, and J. A. Fernández, J. Phys. Chem. A 116, 6798 (2012)] allowed us to discriminate between the contribution of different species to the IR spectrum. Comparison of the experimental spectra with the predictions at the M06-2X/6-311++G(d,p) calculation level confirmed the assignment of the spectrum of cyclohexanol·(H{sub 2}O){sub 1} to a structure in which water is accepting a proton from cyclohexanol's OH group, and those of cyclohexanol·(H{sub 2}O){sub 2,3} to structures with cyclic hydrogen bond networks. A comparative analysis of the results obtained with those reported on other aromatic alcohols is also offered.

  13. 2D SIMPLIFIED SERVO VALVE

    2003-01-01

    A novel pilot stage valve called simplified 2D valve, which utilizes both rotary and linear motions of a single spool, is presented.The rotary motion of the spool incorporating hydraulic resistance bridge, formed by a damper groove and a crescent overlap opening, is utilized as pilot to actuate linear motion of the spool.A criterion for stability is derived from the linear analysis of the valve.Special experiments are designed to acquire the mechanical stiffness, the pilot leakage and the step response.It is shown that the sectional size of the spiral groove affects the dynamic response and the stiffness contradictorily and is also very sensitive to the pilot leakage.Therefore, it is necessary to establish a balance between the static and dynamic characteristics in deciding the structural parameters.Nevertheless, it is possible to sustain the dynamic response at a fairly high level, while keeping the leakage of the pilot stage at an acceptable level.

  14. Personalized 2D color maps

    Waldin, Nicholas

    2016-06-24

    2D color maps are often used to visually encode complex data characteristics such as heat or height. The comprehension of color maps in visualization is affected by the display (e.g., a monitor) and the perceptual abilities of the viewer. In this paper we present a novel method to measure a user\\'s ability to distinguish colors of a two-dimensional color map on a given monitor. We show how to adapt the color map to the user and display to optimally compensate for the measured deficiencies. Furthermore, we improve user acceptance of the calibration procedure by transforming the calibration into a game. The user has to sort colors along a line in a 3D color space in a competitive fashion. The errors the user makes in sorting these lines are used to adapt the color map to his perceptual capabilities.

  15. UV-vis, IR and 1H NMR spectroscopic studies and characterization of ionic-pair crystal violet-oxytetracycline

    Orellana, Sandra; Soto, César; Toral, M. Inés

    2010-01-01

    The present study shows the formation and characterization of the ionic-pair between the antibiotic oxytetracycline and the dye crystal violet in ammonia solution pH 9.0 ± 0.2 extracted into chloroform. The characterization was demonstrated using UV-vis spectrophotometry, 1H NMR, measurement of relaxation times T1 and IR spectroscopy, using a comparison between the signals of individual pure compounds with the signals with the mixture CV-OTC in different alkaline media. The formation of ionic-pair was also corroborated by new signals and chemical shifts. (2D) NMR spectroscopy experiments show that the interaction is electrostatic.

  16. Use of total internal reflection Raman (TIR) and attenuated total reflection infrared (ATR-IR) spectroscopy to analyze component separation in thin offset ink films after setting on coated paper surfaces.

    Kivioja, Antti; Hartus, Timo; Vuorinen, Tapani; Gane, Patrick; Jääskeläinen, Anna-Stiina

    2013-06-01

    The interactive behavior of ink constituents with porous substrates during and after the offset print process has an important effect on the quality of printed products. To help elucidate the distribution of ink components between the retained ink layer and the substrate, a variety of spectroscopic and microscopic analysis techniques have been developed. This paper describes for the first time the use of total internal reflection (TIR) Raman spectroscopy to analyze the penetration behavior of separated offset ink components (linseed oil, solid color pigment) in coated papers providing chemically intrinsic information rapidly, nondestructively, and with minimal sample preparation. In addition, the already widely applied technique of attenuated total reflection infrared spectroscopy (ATR-IR) was evaluated in parallel and compared. The results of the ATR-IR Raman clearly revealed an improvement in uppermost depth resolution compared with values previously published from other nondestructive techniques, and the method is shown to be capable of providing new knowledge of the setting of thin (0.25-2 μm) offset ink films, allowing the spreading and the penetration behavior on physically different paper coating surfaces to be studied. PMID:23735252

  17. Effect of pH on the Nitrite Hydrogenation Mechanism over Pd/Al2O3 and Pt/Al2O3: Details Obtained with ATR-IR Spectroscopy

    Ebbesen, Sune Dalgaard; Mojet, Barbara L.; Lefferts, Leon

    2011-01-01

    on catalytic surfaces in water. In this paper, the influence of pH was studied on adsorption and subsequent hydrogenation of nitrite in water between pH 5 and 9 over Pd/Al2O3 and Pt/Al2O3, using ATR-IR spectroscopy. On both catalysts, pH clearly influenced the surface coverage and reaction rates of......It is well-known that activity and selectivity to N2 during nitrite hydrogenation over noble metal catalysts in water depend on the pH of the solution, but mechanistic understanding is lacking. Attenuated total reflection infrared (ATR-IR) spectroscopy is an ideal tool to perform detailed studies...... intermediates. For Pt/Al2O3, lowering the pH induced the increasing surface coverage of key reaction intermediates like NOsteps1620cm−1 and “HNO”(ads)1540cm−1, as well as increased hydrogenation rates, explaining the higher TOF at lower pH as reported in the literature. For Pd/Al2O3, the effect of pH on...

  18. CH2D+, the Search for the Holy Grail

    Roueff, Evelyne; Gerin, Maryvonne; Lis, Dariusz C.; Wootten, Alwyn; Marcelino, Nuria; Cernicharo, Jose; Tercero, Belen

    2013-10-01

    CH2D+, the singly deuterated counterpart of CH3+, offers an alternative way to mediate formation of deuterated species at temperatures of several tens of Kelvin, as compared to the release of deuterated species from grains. We report a longstanding observational search for this molecular ion, whose rotational spectroscopy is not yet completely secure. We summarize the main spectroscopic properties of this molecule and discuss the chemical network leading to the formation of CH2D+, with explicit account of the ortho/para forms of H2, H3+, and CH3+. Astrochemical models support the presence of this molecular ion in moderately warm environments at a marginal level.

  19. CH2D+, the Search for the Holy Grail

    Roueff, E; Lis, D C; Wootten, A; Marcelino, N; cernicharo, J; Tercero, B

    2013-01-01

    CH2D+, the singly deuterated counterpart of CH3+, offers an alternative way to mediate formation of deuterated species at temperatures of several tens of K, as compared to the release of deuterated species from grains. We report a longstanding observational search for this molecular ion, whose rotational spectroscopy is not yet completely secure. We summarize the main spectroscopic properties of this molecule and discuss the chemical network leading to the formation of CH2D+, with explicit account of the ortho/para forms of H2, H3+ and CH3+. Astrochemical models support the presence of this molecular ion in moderately warm environments at a marginal level.

  20. Mechanisms of the photo-catalytic water cleavage. Watching catalysts at their work by means of in-situ IR spectroscopy; Mechanismen der photokatalytischen Wasserspaltung. Mit in-situ IR-Spektroskopie dem Katalysator bei der Arbeit zusehen

    Ludwig, Ralf [Rostock Univ. (Germany). Abt. Physikalische Chemie

    2012-11-15

    The scarcity of fossil resources and the global warming require the development of sustainable energy technologies. In this respect, the hydrogen production by means of a photo-catalytic water cleavage has a great potential. Solar energy is converted into the transportable and exploitable energy source hydrogen. The author of the contribution under consideration reports, that the in-situ infrared spectroscopy considerably contributes to the understanding of the formation, state and degradation of a catalyst. The development of an effective and environmentally friendly system of catalyst is facilitated.

  1. IRS and ESR characterizations of nanocomposite thin films derived from alkanethiolates and gold nanoparticles[Infrared Reflectance Spectroscopy, Electron Spin Resonance

    Zheng, W.X.; Leibowitz, F.L.; Maye, M.M.; Gilbert, D.C.; Doetschman, D.C.; Zhong, C.J.

    2000-07-01

    A key to the ultimate technological applications of core-shell nanoparticle materials is the understanding of the structure-property correlation. This work focuses on the characterizations of te structural properties for composite thin films derived from gold nanoparticles and thiolates using infrared reflectance spectroscopic (IRS) and electron spin resonance (ESR) techniques. IRS provides information on molecular packing and ordering of the shell components in the films, which relates to the molecular interactions and interfacial reactivities. ESR probes the conduction electron spin resonance properties of the nanosized cores, which can be correlated with the network or environmental electronic effects on the crystal cores. Results are discussed in terms of their correlation with the nanoparticle core sizes and the organic shell functionality.

  2. Temperature-induced phase separation and hydration in aqueous polymer solutions studied by NMR and IR spectroscopy: comparison of poly(N-vinylcaprolactam) and acrylamide-based polymers

    Spěváček, Jiří; Dybal, Jiří

    2014-01-01

    Roč. 336, č. 1 (2014), s. 39-46. ISSN 1022-1360. [International IUPAC Conference on Polymer-Solvent Complexes and Intercalates /9./ - POLYSOLVAT-9. Kiev, 11.09.2012-14.09.2012] R&D Projects: GA ČR GA202/09/1281 Institutional support: RVO:61389013 Keywords : aqueous polymer solutions * FT-IR * NMR Subject RIV: CD - Macromolecular Chemistry

  3. The influence of dioxane on the hydration of bovine pancreatic α-chymotrypsin according to isothermal calorimetry and IR spectroscopy data

    Sirotkin, V. A.; Korolev, D. V.

    2006-11-01

    The influence of dioxane on the thermochemical characteristics of the hydration of bovine pancreatic α-chymotrypsin enzyme over the whole range of water thermodynamic activities was studied by comparing the isothermal calorimetry data on the thermochemistry of interaction between the enzyme and water in the presence and absence of dioxane and using the IR spectral data on the adsorption of water and organic solvent vapors on the protein.

  4. Cross-strand coupling and site-specific unfolding thermodynamics oa a Trpzip beta-hairpin peptide using 13C isotopic labeling and IR spectroscopy

    Huang, R.; Wu, L.; McElheny, D.; Bouř, Petr; Roy, A.; Keiderling, T. A.

    2009-01-01

    Roč. 113, č. 16 (2009), s. 5661-5674. ISSN 1520-6106 Grant ostatní: NSF(US) CHE03-16014; NSF(US) CHE07-18543; NSF(US) BIR00-79604 Institutional research plan: CEZ:AV0Z40550506 Keywords : circular dichroism * IR * trpzip * peptides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.471, year: 2009

  5. Learn Unity for 2D game development

    Thorn, Alan

    2013-01-01

    The only Unity book specifically covering 2D game development Written by Alan Thorn, experience game developer and author of seven books on game programming Hands-on examples of all major aspects of 2D game development using Unity

  6. Competing coexisting phases in 2D water

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-05-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules.

  7. Phase Engineering of 2D Tin Sulfides.

    Mutlu, Zafer; Wu, Ryan J; Wickramaratne, Darshana; Shahrezaei, Sina; Liu, Chueh; Temiz, Selcuk; Patalano, Andrew; Ozkan, Mihrimah; Lake, Roger K; Mkhoyan, K A; Ozkan, Cengiz S

    2016-06-01

    Tin sulfides can exist in a variety of phases and polytypes due to the different oxidation states of Sn. A subset of these phases and polytypes take the form of layered 2D structures that give rise to a wide host of electronic and optical properties. Hence, achieving control over the phase, polytype, and thickness of tin sulfides is necessary to utilize this wide range of properties exhibited by the compound. This study reports on phase-selective growth of both hexagonal tin (IV) sulfide SnS2 and orthorhombic tin (II) sulfide SnS crystals with diameters of over tens of microns on SiO2 substrates through atmospheric pressure vapor-phase method in a conventional horizontal quartz tube furnace with SnO2 and S powders as the source materials. Detailed characterization of each phase of tin sulfide crystals is performed using various microscopy and spectroscopy methods, and the results are corroborated by ab initio density functional theory calculations. PMID:27099950

  8. Competing coexisting phases in 2D water.

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-01-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules. PMID:27185018

  9. Complexing in the 1,10-phenanthroline-LiClO4 (NaClO4)-acetone system from the IR spectroscopy data

    Quantum-chemical calculations were made for optimized geometries, frequencies and normal vibration intensities of molecule 1,10-phenanthroline and sodium cations of 1:1 and 1:2 stoichiometry. The calculated data permitted reference of spectral components. Concentration changes in IR spectra of the system 1,10-phenanthroline-LiClO4 (NaClO4)-acetone-d6 were interpreted. Existence of 1:1 and 1:2 stoichiometry complexes in the systems was confirmed spectroscopically

  10. Study of different-ligand complexes of zinc(2), cadmium(2) and mercury(2) diethyldithiocarbamates with nitrogen-containing heterocycles by means of IR- and NMR-spectroscopy

    New mixed-ligand complexes with ML2A composition, where L=(C2H5)2NCS2-, M=Zn2+, Cd2+ (A=Phen, Bipy) and also HgL2Phen have been prepared. 1H, 14N, 113Cd NMR-spectra of their solutions in CHCl3 (CDCl3) and IR-spectra of solid samples in the region of metal-ligand vibrations have been examined. It has been shown that there are bidentate coordinations of L, Phen, Bipy both in solid complexes and in solutions; complexes are slightly dissociated in solutions

  11. Time-resolved UV-IR pump-stimulated emission pump spectroscopy to probe collisional relaxation of $8p\\,^2P_{3/2}$ Cs I

    Salahuddin, Mohammed; McFarland, Jacob; Bayram, S Burcin

    2015-01-01

    We describe and use a time-resolved pump-stimulated emission pump spectroscopic technique to measure collisional relaxation in a high-lying energy level of atomic cesium. Aligned $8p\\,^2P_{3/2}$ cesium atoms were produced by a pump laser. A second laser, the stimulated emission pump, promoted the population exclusively to the $5d\\,^2D_{5/2}$ level. The intensity of the $5d\\,^2D_{5/2}\\rightarrow6s\\,^2S_{1/2}$ cascade fluorescence at 852.12 nm was monitored. The linear polarization dependence of the $6s\\,^2S_{1/2}\\rightarrow8p\\,^2P_{3/2}\\rightarrow5d\\,^2S_{5/2}$ transition was measured in the presence of argon gas at various pressures. From the measurement, we obtained the disalignment cross section value for the $8p\\,^2P_{3/2}$ level due to collisions with ground-level argon atoms.

  12. Currency verification by a 2D infrared barcode

    Nowadays all the National Central Banks are continuously studying innovative anti-counterfeiting systems for banknotes. In this note, an innovative solution is proposed, which combines the potentiality of a hylemetric approach (methodology conceptually similar to biometry), based on notes' intrinsic characteristics, with a well-known and consolidated 2D barcode identification system. In particular, in this note we propose to extract from the banknotes a univocal binary control sequence (template) and insert an encrypted version of it in a barcode printed on the same banknote. For a more acceptable look and feel of a banknote, the superposed barcode can be stamped using IR ink that is visible to near-IR image sensors. This makes the banknote verification simpler. (technical design note)

  13. Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy

    Wu, R.; Vaupel, S.; Nachtigall, Petr; Brutschy, B.

    2004-01-01

    Roč. 108, č. 16 (2004), s. 3338-3343. ISSN 1089-5639 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : infrared depletion spectroscopy * clusters * gas-phase Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.639, year: 2004

  14. THz–IR spectroscopy of single H.sub.2./sub.O molecules confined in nanocage of beryl crystal lattice

    Gorshunov, B. P.; Zhukova, E.S.; Torgashev, V. I.; Motovilova, E.A.; Lebedev, V.V.; Prokhorov, A. S.; Shakurov, G.S.; Kremer, R. K.; Uskov, V.V.; Pestrjakov, E.V.; Thomas, V.G.; Fursenko, D.A.; Kadlec, Christelle; Kadlec, Filip; Dressel, M.

    2014-01-01

    Roč. 87, 10-11 (2014), s. 966-972. ISSN 0141-1594 R&D Projects: GA ČR(CZ) GA14-25639S Institutional support: RVO:68378271 Keywords : terahertz spectroscopy * nano-confined water molecule Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.954, year: 2014

  15. Ammonia-modified Co(II) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes.

    Góra-Marek, Kinga; Stępniewski, Adam; Radoń, Mariusz; Broclawik, Ewa

    2014-11-21

    IR spectroscopic studies and quantum chemical modeling (aided by the analysis of charge transfer processes between co-adsorbed ammonia and the Co(II)-NO adduct) evidence that donor ammonia molecules, ligated to extraframework Co(2+) centers in zeolites, vitally affect the strength of the N-O bond. Calculations indicate that versatility of ammine nitrosyl complexes, differing in the number of NH3 ligands as well as in the geometry and electronic structure of the Co-N-O unit (showing variable activation of NO) may co-exist in zeolite frameworks. However, only combined analysis of experimental and calculation results points to the adducts with three or five NH3 coligands as decisive. The novel finding concerning the interpretation of discussed IR spectra is the assignment of the most down-shifted bands at 1600-1615 cm(-1) to the N-O stretch in the singlet [Co(NH3)3(NO)](2+) adduct, in place of tentative ascription to pentaammine adducts. Theory indicates also that the Co(ii) center (with manifold of close-lying electronic and spin states) acts as a tunable electron donor where the spin state may open or close specific channels transferring electron density from the donor ligands (treated as the part of environment) to the NO molecule. PMID:25245279

  16. Crystal structure and temperature-dependent fluorescent property of a 2D cadmium (II) complex based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid

    Zhang, Liang-Liang; Guo, Yu; Wei, Yan-Hui; Guo, Jie; Wang, Xing-Po; Sun, Dao-Feng

    2013-04-01

    A new cadmium (II) organic coordination polymers [Cd(dbtec)0.5(H2O)3]·H2O (1), has been constructed based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid (H4dbtec), and characterized by elemental analysis (EA), infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and single crystal X-ray diffraction. In 1, μ2-η1:η1 and μ4-η2:η2 dbtec ligands link four hepta-coordinated CdII ions to form a 2D 44 topological layer structure, which is further connected into an interesting 3D network by hydrogen bond and Br⋯O halogen bond. Moreover, the thermal stabilities, solid ultraviolet spectroscopy and temperature-dependent fluorescent properties of 1 were investigated.

  17. Spectroscopic and structural studies of quinoline derivatives—II. Forrier transform i.r. spectroscopy. 1. Rotational isomerism in 3-ethoxycarbonyl-4(1H)-quinolone and some of its substituted derivatives,

    Mirek, Julian; Urbanek, Zbigniew H.

    Rotational isomerism associated with internal rotation about the ring carbon(3)-ester carbonyl carbon single bond in a series of 3-ethoxycarbonyl-4(1H)-quinolones have been investigated spectroscopically in the solid state using Fourier transform i.r. and laser Raman spectroscopy. Particular attention is given to the 1700, 1300 and 1100 cm -1 spectral regions related primarily to the vibrations of the CO 2C 2H 5 group. Within these regions rotational isomerism appeared in the compounds examined. The conformational changes are discussed and evidence is reported for occurrence of the unsubstituted compound 1 itself in the solid state at ambient temperature as an equilibrium mixture of both the s-trans ( 1a) and s-cis ( 1b) rotamers (this is in contrast to previous findings), and of its Bz-substituted derivatives.

  18. Risk assessment of an old landfill regarding the potential of gaseous emissions--a case study based on bioindication, FT-IR spectroscopy and thermal analysis.

    Tintner, Johannes; Smidt, Ena; Böhm, Katharina; Matiasch, Lydia

    2012-12-01

    Risk assessment of two sections (I and II) of an old landfill (ALH) in Styria (Austria) in terms of reactivity of waste organic matter and the related potential of gaseous emissions was performed using conventional parameters and innovative tools to verify their effectiveness in practice. The ecological survey of the established vegetation at the landfill surface (plant sociological relevés) indicated no relevant emissions over a longer period of time. Statistical evaluation of conventional parameters reveals that dissolved organic carbon (DOC), respiration activity (RA(4)), loss of ignition (LOI) and total inorganic carbon (TIC) mostly influence the variability of the gas generation sum (GS(21)). According to Fourier Transform Infrared (FT-IR) spectral data and the results of the classification model the reactivity potential of the investigated sections is very low which is in accordance with the results of plant sociological relevés and biological tests. The interpretation of specific regions in the FT-IR spectra was changed and adapted to material characteristics. Contrary to mechanically-biologically treated (MBT) materials, where strong aliphatic methylene bands indicate reactivity, they are rather assigned to the C-H vibrations of plastics in old landfill materials. This assumption was confirmed by thermal analysis and the characteristic heat flow profile of plastics containing landfill samples. Therefore organic carbon contents are relatively high compared to other stable landfills as shown by a prediction model for TOC contents based on heat flow profiles and partial least squares regression (PLS-R). The stability of the landfill samples, expressed by the relation of CO(2) release and enthalpies, was compared to unreactive landfills, archeological samples, earthlike materials and hardly degradable organic matter. Due to the material composition and the aging process the landfill samples are located between hardly degradable, but easily combustible

  19. Application of mid-infrared spectroscopy in analyzing different segmented production of Angelica by AB-8 macroporous resin

    Guo, Yizhen; Wang, Jingjuan; Lu, Lina; Sun, Suqin; Liu, Yang; Xiao, Yao; Qin, Youwen; Xiao, Lijuan; Wen, Haoran; Qu, Lei

    2016-01-01

    As complicated mixture systems, chemical components of Angelica are very difficult to identify and discriminate, so as not to control its quality effectively. In recent years, Mid-infrared spectroscopy has been innovatively employed to identify and assess the quality of Traditional Chinese medicine (TCM) products. 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 (2D-IR), are applied to study and identify Angelica raw material, the decoction and different segmented production of AB-8 macroporous resin. FT-IR spectrum indicates that Angelica raw material is rich in sucrose and the correlation coefficient is 0.8465. The decoction of Angelica contains varieties of polysaccharides components and the content is gradually decreased with increasing concentration of ethanol. In addition, the decoction of Angelica contains a certain amount of protein components and 50% ethanol eluate has more protein than other eluates. Their second derivative spectra amplify the differences and reveal the potentially characteristic IR absorption bands, then we conclude that the decoction of Angelica contains a certain amount of ferulic acid and ligustilide. And 30% ethanol eluate, 50% ethanol eluate and 70% ethanol eluate are similar to ligustilide. Further, 2D-IR spectra enhance the spectral resolution and obtain much new information for discriminating the similar complicated samples. It is demonstrated that the above three-step infrared spectroscopy could be applicable for effective, visual and accurate analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines.

  20. Surface modelling for 2D imagery

    Lieng, Henrik

    2014-01-01

    Vector graphics provides powerful tools for drawing scalable 2D imagery. With the rise of mobile computers, of different types of displays and image resolutions, vector graphics is receiving an increasing amount of attention. However, vector graphics is not the leading framework for creating and manipulating 2D imagery. The reason for this reluctance of employing vector graphical frameworks is that it is difficult to handle complex behaviour of colour across the 2D domain. ...

  1. Perspectives for spintronics in 2D materials

    Han, Wei

    2016-03-01

    The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  2. Perspectives for spintronics in 2D materials

    Wei Han

    2016-03-01

    Full Text Available The past decade has been especially creative for spintronics since the (rediscovery of various two dimensional (2D materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  3. Two-dimensional electronic spectroscopy with birefringent wedges

    Réhault, Julien; Maiuri, Margherita; Oriana, Aurelio; Cerullo, Giulio [IFN-CNR, Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2014-12-15

    We present a simple experimental setup for performing two-dimensional (2D) electronic spectroscopy in the partially collinear pump-probe geometry. The setup uses a sequence of birefringent wedges to create and delay a pair of phase-locked, collinear pump pulses, with extremely high phase stability and reproducibility. Continuous delay scanning is possible without any active stabilization or position tracking, and allows to record rapidly and easily 2D spectra. The setup works over a broad spectral range from the ultraviolet to the near-IR, it is compatible with few-optical-cycle pulses and can be easily reconfigured to two-colour operation. A simple method for scattering suppression is also introduced. As a proof of principle, we present degenerate and two-color 2D spectra of the light-harvesting complex 1 of purple bacteria.

  4. 2D Barcode for DNA Encoding

    Elena Purcaru

    2011-09-01

    Full Text Available The paper presents a solution for endcoding/decoding DNA information in 2D barcodes. First part focuses on the existing techniques and symbologies in 2D barcodes field. The 2D barcode PDF417 is presented as starting point. The adaptations and optimizations on PDF417 and on DataMatrix lead to the solution – DNA2DBC – DeoxyriboNucleic Acid Two Dimensional Barcode. The second part shows the DNA2DBC encoding/decoding process step by step. In conclusions are enumerated the most important features of 2D barcode implementation for DNA.

  5. 2D Barcode for DNA Encoding

    Purcaru, Elena

    2012-01-01

    The paper presents a solution for endcoding/decoding DNA information in 2D barcodes. First part focuses on the existing techniques and symbologies in 2D barcodes field. The 2D barcode PDF417 is presented as starting point. The adaptations and optimizations on PDF417 and on DataMatrix lead to the solution - DNA2DBC - DeoxyriboNucleic Acid Two Dimensional Barcode. The second part shows the DNA2DBC encoding/decoding process step by step. In conclusions are enumerated the most important features of 2D barcode implementation for DNA.

  6. Bedform characterization through 2D spectral analysis

    Lefebvre, Alice; Ernstsen, Verner Brandbyge; Winter, Christian

    energetic peak of the 2D spectrum was found and its energy, frequency and direction were calculated. A power-law was fitted to the average of slices taken through the 2D spectrum; its slope and y-intercept were calculated. Using these results the test area was morphologically classified into 4 distinct...... characteristics using twodimensional (2D) spectral analysis is presented and tested on seabed elevation data from the Knudedyb tidal inlet in the Danish Wadden Sea, where large compound bedforms are found. The bathymetric data were divided into 20x20 m areas on which a 2D spectral analysis was applied. The most...

  7. UNITS IN $F_2D_{2p}$

    Kaur, Kuldeep; Khan, Manju

    2012-01-01

    Let $p$ be an odd prime, $D_{2p}$ be the dihedral group of order 2p, and $F_{2}$ be the finite field with two elements. If * denotes the canonical involution of the group algebra $F_2D_{2p}$, then bicyclic units are unitary units. In this note, we investigate the structure of the group $\\mathcal{B}(F_2D_{2p})$, generated by the bicyclic units of the group algebra $F_2D_{2p}$. Further, we obtain the structure of the unit group $\\mathcal{U}(F_2D_{2p})$ and the unitary subgroup $\\mathcal{U}_*(F_...

  8. Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

    The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala)5-Lys-H+ in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly 13C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and 13C18O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm−1 for both frequencies and couplings, having larger errors only for the frequencies of terminal amides

  9. Vibrational ladder-climbing in surface-enhanced, ultrafast infrared spectroscopy.

    Kraack, Jan Philip; Hamm, Peter

    2016-06-28

    In a recent work (J. Phys. Chem. C 2016, 120, 3350-3359), we have introduced the concept of surface-enhanced, two-dimensional attenuated total reflectance (2D ATR IR) spectroscopy with modest enhancement factors (450), which allows for multi-quantum IR excitation of adsorbed molecules, a process known as "vibrational ladder-climbing", even for weakly absorbing (ε ultrafast dynamics of highly excited vibrational states or surface-sensitive coherent control experiments of ground-state reactions at solid-liquid interfaces. PMID:27265518

  10. Effect of organic carbon chemistry on sorption of atrazine and metsulfuron-methyl as determined by (13)C-NMR and IR spectroscopy.

    Dutta, Anirban; Mandal, Abhishek; Manna, Suman; Singh, S B; Berns, Anne E; Singh, Neera

    2015-10-01

    Soil organic matter (SOM) content is the major soil component affecting pesticide sorption. However, recent studies have highlighted the fact that it is not the total carbon content of the organic matter, but its chemical structure which have a profound effect on the pesticide's sorption. In the present study, sorption of atrazine and metsulfuron-methyl herbicides was studied in four SOM fractions viz. commercial humic acid, commercial lignin, as well as humic acid and humin extracted from a compost. Sorption data was fitted to the Freundlich adsorption equation. In general, the Freundlich slope (1/n) values for both the herbicides were herbicides, showed minimum desorption. Sorption of atrazine was best positively correlated with the alkyl carbon (adjusted R (2) = 0.748) and carbonyl carbon (adjusted R (2) = 0.498) but, their effect was statistically nonsignificant (P = 0.05). Metsulfuron-methyl sorption showed best positive correlation with carbonyl carbon (adjusted R (2) = 0.960; P = 0.05) content. Sorption of both the herbicides showed negative correlation with O/N-alkyl carbon. Correlation of herbicide's sorption with alkyl and carbonyl carbon content of SOM fractions suggested their contribution towards herbicide sorption. But, sorption of metsulfuron-methyl, relatively more polar than atrazine, was mainly governed by the polar groups in SOM. IR spectra showed that H-bonds and charge-transfer bonds between SOM fraction and herbicides probably operated as mechanisms of adsorption. PMID:26353968

  11. Spitzer IRS Spectroscopy of the 10 Myr-old EF Cha Debris Disk: Evidence for Phyllosilicate-Rich Dust in the Terrestrial Zone

    Currie, Thayne; Sicilia-Aguilar, Aurora; Rieke, George H; Su, Kate

    2011-01-01

    We describe Spitzer IRS spectroscopic observations of the 10 Myr-old star, EF Cha. Compositional modeling of the spectra from 5 {\\mu}m to 35 {\\mu}m confirms that it is surrounded by a luminous debris disk with LD/L\\star ~ 10-3, containing dust with temperatures between 225 K and 430 K characteristic of the terrestrial zone. The EF Cha spectrum shows evidence for many solid-state features, unlike most cold, low-luminosity debris disks but like some other 10-20 Myr-old luminous, warm debris disks (e.g. HD 113766A). The EF Cha debris disk is unusually rich in a species or combination of species whose emissivities resemble that of finely powdered, laboratory-measured phyllosilicate species (talc, saponite, and smectite), which are likely produced by aqueous alteration of primordial anhydrous rocky materials. The dust and, by inference, the parent bodies of the debris also contain abundant amorphous silicates and metal sulfides, and possibly water ice. The dust's total olivine to pyroxene ratio of ~ 2 also provide...

  12. A NEARBY GAMMA-RAY BURST HOST PROTOTYPE FOR z ∼ 7 LYMAN-BREAK GALAXIES: SPITZER-IRS AND X-SHOOTER SPECTROSCOPY OF THE HOST GALAXY OF GRB 031203

    Gamma-ray burst (GRB) host galaxies have been studied extensively in optical photometry and spectroscopy. Here we present the first mid-infrared spectrum of a GRB host, HG 031203. It is one of the nearest GRB hosts at z = 0.1055, allowing both low- and high-resolution spectroscopy with the Spitzer Infrared Spectrograph (IRS). Medium-resolution UV to K-band spectroscopy with the X-shooter spectrograph on the Very Large Telescope is also presented, along with Spitzer IRAC and MIPS photometry, as well as radio and submillimeter observations. These data allow us to construct a UV to radio spectral energy distribution with almost complete spectroscopic coverage from 0.3 to 35 μm of a GRB host galaxy for the first time, potentially valuable as a template for future model comparisons. The IRS spectra show strong, high-ionization fine structure line emission indicative of a hard radiation field in the galaxy—in particular the [S IV]/[S III] and [Ne III]/[Ne II] ratios—suggestive of strong ongoing star formation and a very young stellar population. The absence of any polycyclic aromatic hydrocarbon emission supports these conclusions, as does the probable hot peak dust temperature, making HG 031203 similar to the prototypical blue compact dwarf galaxy (BCD), II Zw 40. The selection of HG 031203 via the presence of a GRB suggests that it might be a useful analog of very young star-forming galaxies in the early universe, and hints that local BCDs may be used as more reliable analogs of star formation in the early universe than typical local starbursts. We look at the current debate on the ages of the dominant stellar populations in z ∼ 7 and z ∼ 8 galaxies in this context. The nebular line emission is so strong in HG 031203 that at z ∼ 7, it can reproduce the spectral energy distributions of z-band dropout galaxies with elevated IRAC 3.6 and 4.5 μm fluxes without the need to invoke a 4000 Å break. Indeed, photometry of HG 031203 shows elevation of the broadband V

  13. Two-Dimensional Heterodyne-Detected VSFG Spectroscopy of Water Molecules at Charged Interfaces

    Yamaguchi S.

    2013-03-01

    Full Text Available Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D-HD-VSFG spectroscopy of water at interfaces has been realized for the first time. In the present study, 2D-HD-VSFG spectra were measured at a charged monolayer / isotopically diluted water interface. In contrast to the 2D-IR spectrum of bulk isotopically diluted water, the 2D-HD- VSFG of the charged interface shows a narrower bleach band in the higher frequency region immediately after the photoexcitation. The results clearly show that the dynamics of the water at the charged interface is different from that in the bulk, reflecting the different environment where water molecules are located.

  14. Annotated Bibliography of EDGE2D Use

    This annotated bibliography is intended to help EDGE2D users, and particularly new users, find existing published literature that has used EDGE2D. Our idea is that a person can find existing studies which may relate to his intended use, as well as gain ideas about other possible applications by scanning the attached tables

  15. 2D NMR studies of biomolecules

    The work described in this thesis comprises two related subjects. The first part describes methods to derive high-resolution structures of proteins in solution using two-dimensional (2-D) NMR. The second part describes 2-D NMR studies on the interaction between proteins and DNA. (author). 261 refs.; 52 figs.; 23 tabs

  16. Applications of 2D helical vortex dynamics

    Okulov, Valery; Sørensen, Jens Nørkær

    In the paper, we show how the assumption of helical symmetry in the context of 2D helical vortices can be exploited to analyse and to model various cases of rotating flows. From theory, examples of three basic applications of 2D dynamics of helical vortices embedded in flows with helical symmetry...

  17. Annotated Bibliography of EDGE2D Use

    J.D. Strachan and G. Corrigan

    2005-06-24

    This annotated bibliography is intended to help EDGE2D users, and particularly new users, find existing published literature that has used EDGE2D. Our idea is that a person can find existing studies which may relate to his intended use, as well as gain ideas about other possible applications by scanning the attached tables.

  18. NEW ACCURATE MEASUREMENT OF {sup 36}ArH{sup +} AND {sup 38}ArH{sup +} RO-VIBRATIONAL TRANSITIONS BY HIGH RESOLUTION IR ABSORPTION SPECTROSCOPY

    Cueto, M.; Herrero, V. J.; Tanarro, I.; Doménech, J. L. [Molecular Physics Department, Instituto de Estructura de la Materia (IEM-CSIC), Serrano 123, E-28006 Madrid (Spain); Cernicharo, J. [Department of Astrophysics, CAB. INTA-CSIC. Crta Torrejón-Ajalvir Km 4, E-28850 Torrejón de Ardoz, Madrid (Spain); Barlow, M. J.; Swinyard, B. M., E-mail: jl.domenech@csic.es [Department of Physics and Astronomy, University College London. Gower Street, London WC1E 6BT (United Kingdom)

    2014-03-01

    The protonated argon ion, {sup 36}ArH{sup +}, was recently identified in the Crab Nebula from Herschel spectra. Given the atmospheric opacity at the frequency of its J = 1-0 and J = 2-1 rotational transitions (617.5 and 1234.6 GHz, respectively), and the current lack of appropriate space observatories after the recent end of the Herschel mission, future studies on this molecule will rely on mid-infrared observations. We report on accurate wavenumber measurements of {sup 36}ArH{sup +} and {sup 38}ArH{sup +} rotation-vibration transitions in the v = 1-0 band in the range 4.1-3.7 μm (2450-2715 cm{sup –1}). The wavenumbers of the R(0) transitions of the v = 1-0 band are 2612.50135 ± 0.00033 and 2610.70177 ± 0.00042 cm{sup –1} (±3σ) for {sup 36}ArH{sup +} and {sup 38}ArH{sup +}, respectively. The calculated opacity for a gas thermalized at a temperature of 100 K and with a linewidth of 1 km s{sup –1} of the R(0) line is 1.6 × 10{sup –15} × N({sup 36}ArH{sup +}). For column densities of {sup 36}ArH{sup +} larger than 1 × 10{sup 13} cm{sup –2}, significant absorption by the R(0) line can be expected against bright mid-IR sources.

  19. Matrix isolation studies with Fourier transform ir

    The combination of Fourier transform infrared (FT-IR) spectroscopy with the matrix-isolation techniques has advantages compared with the use of more conventional grating spectroscopy. Furthermore, the recent commercial availability of Fourier transform spectrometers has made FT-IR a practical alternative. Some advantages of the FT-IR spectrometer over the grating spectrometer are the result of the computerized data system that is a necessary part of the FT-IR spectrometer; other advantages are a consequence of the difference in optical arrangements and these represent the inherent advantages of the FT-IR method. In most applications with the matrix-isolation technique, the use of FT-IR spectroscopy results in either an improved signal-to-noise ratio or a shorter time for data collection compared with grating infrared spectroscopy. Fourier transform infrared spectroscopy has been used in the laboratory to study several molecular species in low-temperature matrices. Some species have been produced by high-temperature vaporization from Knudsen cells and others by sputtering. By sputtering, Ar and Kr matrices have been prepared which contain U atoms, UO, UO2, UO3, PuO, PuO2, UN, or UN2, depending upon the composition of the gas used to sputter as well as the identity of the metallic cathode. Infrared spectra of matrices containing these compounds are presented and discussed

  20. Two 2-D 36 tessellated metal-organic frameworks constructed from trimetallic clusters and dicarboxylate ditopic links

    Two metal-organic framework compounds, [Zn3(1,4-BDC)3(Py)2].2(1,4-dioxane) (MOF-CJ6) and [Cd3(bpdc)3(H2O)2] (MOF-CJ7), have been solvothermally synthesized and characterized by single crystal X-ray diffraction, X-ray powder diffraction, ICP, IR and photoluminescence spectroscopy analyses, respectively. MOF-CJ6 crystallizes in monoclinic, space group P2(1)/n (no. 14) with a = 14.6886(14) A, b = 9.6194(6) A, c = 15.9161(16) A and β = 105.687(6)o. Its framework can be described as a 2-D 36 tessellated net based on the assembly of trimeric Zn3(CO2)6 clusters and 1,4-benzenedicarboxylates ditopic links. The 2-D nets can be further linked into a novel 3-D supramolecular hexagonal lattice (hex) network through π-π packing interaction. MOF-CJ7 crystallizes in trigonal, space group R-3 (no. 148) with a = 14.1129(8) A, b = 14.1129(8) A, c = 20.1168(13) A and γ = 120o. MOF-CJ7 exhibits analogous framework topology with that of MOF-CJ6, consisting of trimeric Cd3(CO2)6 clusters and 4,4'-biphenyldicarboxylate links

  1. Upconversion imager measures single mid-IR photons

    Dam, Jeppe Seidelin; Tidemand-Lichtenberg, Peter; Pedersen, Christian

    2013-01-01

    the performance of today's state of the art IR detectors for the visible/near-IR region shows a striking contrast, as the latter can have dark currents in the range of 0.001 electrons per second. Demonstrated performance of waveguide upconversion techniques still show considerable dark noise, even when working...... in the near-IR. Conventional detection schemes for IR radiation include microbolometers, which rely on minute temperature changes induced in a 2D nanophotonic sensor device when IR radiation is adsorbed. Microbolometers exist both as cryogenically cooled and uncooled devices. The wavelength upconversion...... is performed with only extremely small added dark noise, even when operating at room temperature....

  2. Detect changes in lipid-related structure of brown- and yellow-seeded Brassica Carinata seed during rumen fermentation in relation to basic chemical profile using ATR-FT/IR molecular spectroscopy with chemometrics

    Xin, Hangshu; Yu, Peiqiang

    2014-12-01

    In this experiment, brown- and yellow-seeded Brassica carinata were selected to use as a model to investigate whether there were any changes in lipid-related structure make-up (including CH3 and CH2 asymmetric and symmetric stretching bands ca. 3010-2765 cm-1, unsaturated lipid band ca. 3043-2987 cm-1 and carbonyl Cdbnd O ester band ca. 1789-1701 cm-1) of oilseed tissue during rumen in situ incubation using attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FT/IR). Correlations of lipid spectral characteristics with basic chemical profile and multivariate analyses for clarifying structural differences within lipid regions between two carinata seeds were also measured. The results showed that most spectral parameters in both carinata seeds were reduced as incubation time increased. However, the extent of changes in peak intensity of carbonyl Cdbnd O ester group of brown-seeded carinata was not in fully accordance with that of yellow-seeded carinata. Additionally, these lipid structure features were highly correlated with the concentrations of OM (positively), CP (positively), NDF (negatively) and EE (positively) in carinata seeds after 0, 12, 24 and 48 h of incubation. Based on the results from multivariate analyses, neither AHCA nor PCA could produce any distinctions in rumen residues between brown- and yellow-seeded carinata in spectra at lipid regions. It was concluded that besides for original feed samples, spectroscopic technique of ATR-FT/IR could also be used for rumen degradation residues in detecting changes in lipid-related molecular structure make-up. Further studies are needed to explore more details in lipid metabolism during ruminal fermentation with the combined consideration on both metabolic basis and molecular structural basis.

  3. Time-Resolved Quantitative Measurement of OH HO2 and CH2O in Fuel Oxidation Reactions by High Resolution IR Absorption Spectroscopy.

    Huang, Haifeng; Rotavera, Brandon; Taatjes, Craig A.

    2014-08-01

    Combined with a Herriott-type multi-pass slow flow reactor, high-resolution differential direct absorption spectroscopy has been used to probe, in situ and quantitatively, hydroxyl (OH), hydroperoxy (HO 2 ) and formaldehyde (CH 2 O) molecules in fuel oxidation reactions in the reactor, with a time resolution of about 1 micro-second. While OH and CH 2 O are probed in the mid-infrared (MIR) region near 2870nm and 3574nm respectively, HO 2 can be probed in both regions: near-infrared (NIR) at 1509nm and MIR at 2870nm. Typical sensitivities are on the order of 10 10 - 10 11 molecule cm -3 for OH at 2870nm, 10 11 molecule cm -3 for HO 2 at 1509nm, and 10 11 molecule cm -3 for CH 2 O at 3574nm. Measurements of multiple important intermediates (OH and HO 2 ) and product (CH 2 O) facilitate to understand and further validate chemical mechanisms of fuel oxidation chemistry.

  4. In situ ATR-IR spectroscopy study of adsorbed protein: Visible light denaturation of bovine serum albumin on TiO2

    Bouhekka, A.; Bürgi, T.

    2012-11-01

    In this work in situ Fourier transform infrared-attenuated total reflection (FTIR-ATR) spectroscopy in a flow-through cell was used to study the effect of visible light irradiation on bovine serum albumin (BSA) adsorbed on porous TiO2 films. The experiments were performed in water at concentrations of 10-6 mol/l at room temperature. The curve fitting method of the second derivative spectra allowed us to explore details of the secondary structure of pure BSA in water and conformation changes upon adsorption as well as during and after illumination by visible light. The results clearly show that visible light influences the conformation of adsorbed BSA. The appearance of a shift of the amide I band, in the original spectra, from 1653 cm-1 to 1648 cm-1, is interpreted by the creation of random coil in the secondary structure of adsorbed BSA. The second derivative analysis of infrared spectra permits direct quantitative analysis of the secondary structural components of BSA, which show that the percentage of α-helix decreases during visible light illumination whereas the percentage of random coil increases.

  5. 2D supergravity in p+1 dimensions

    Gustafsson, H.; Lindstrom, U.

    1998-01-01

    We describe new $N$-extended 2D supergravities on a $(p+1)$-dimensional (bosonic) space. The fundamental objects are moving frame densities that equip each $(p+1)$-dimensional point with a 2D ``tangent space''. The theory is presented in a $[p+1, 2]$ superspace. For the special case of $p=1$ we recover the 2D supergravities in an unusual form. The formalism has been developed with applications to the string-parton picture of $D$-branes at strong coupling in mind.

  6. 2D Barcode for DNA Encoding

    Elena Purcaru; Cristian Toma

    2012-01-01

    The paper presents a solution for endcoding/decoding DNA information in 2D barcodes. First part focuses on the existing techniques and symbologies in 2D barcodes field. The 2D barcode PDF417 is presented as starting point. The adaptations and optimizations on PDF417 and on DataMatrix lead to the solution – DNA2DBC – DeoxyriboNucleic Acid Two Dimensional Barcode. The second part shows the DNA2DBC encoding/decoding process step by step. In conclusions are enumerated the most important features ...

  7. Correlated Electron Phenomena in 2D Materials

    Lambert, Joseph G.

    In this thesis, I present experimental results on coherent electron phenomena in layered two-dimensional materials: single layer graphene and van der Waals coupled 2D TiSe2. Graphene is a two-dimensional single-atom thick sheet of carbon atoms first derived from bulk graphite by the mechanical exfoliation technique in 2004. Low-energy charge carriers in graphene behave like massless Dirac fermions, and their density can be easily tuned between electron-rich and hole-rich quasiparticles with electrostatic gating techniques. The sharp interfaces between regions of different carrier densities form barriers with selective transmission, making them behave as partially reflecting mirrors. When two of these interfaces are set at a separation distance within the phase coherence length of the carriers, they form an electronic version of a Fabry-Perot cavity. I present measurements and analysis of multiple Fabry-Perot modes in graphene with parallel electrodes spaced a few hundred nanometers apart. Transition metal dichalcogenide (TMD) TiSe2 is part of the family of materials that coined the term "materials beyond graphene". It contains van der Waals coupled trilayer stacks of Se-Ti-Se. Many TMD materials exhibit a host of interesting correlated electronic phases. In particular, TiSe2 exhibits chiral charge density waves (CDW) below TCDW ˜ 200 K. Upon doping with copper, the CDW state gets suppressed with Cu concentration, and CuxTiSe2 becomes superconducting with critical temperature of T c = 4.15 K. There is still much debate over the mechanisms governing the coexistence of the two correlated electronic phases---CDW and superconductivity. I will present some of the first conductance spectroscopy measurements of proximity coupled superconductor-CDW systems. Measurements reveal a proximity-induced critical current at the Nb-TiSe2 interfaces, suggesting pair correlations in the pure TiSe2. The results indicate that superconducting order is present concurrently with CDW in

  8. Room temperature mid-IR single photon spectral imaging

    Dam, Jeppe Seidelin; Tidemand-Lichtenberg, Peter; Pedersen, Christian

    2012-01-01

    modern Quantum cascade lasers have evolved as ideal coherent mid-IR excitation sources, simple, low noise, room temperature detectors and imaging systems still lag behind. We address this need presenting a novel, field-deployable, upconversion system for sensitive, 2-D, mid-IR spectral imaging. Measured...... 20 % for polarized incoherent light at 3 \\mum. The proposed method is relevant for existing and new mid-IR applications like gas analysis and medical diagnostics....

  9. Matrix models of 2d gravity

    These are introductory lectures for a general audience that give an overview of the subject of matrix models and their application to random surfaces, 2d gravity, and string theory. They are intentionally 1.5 years out of date

  10. Slow positron beam experiment using 2D-ACAR

    We developed a γ-incident position detector using the position sensitive photomultiplier R3941. The equipment is set up five meters apart from the sample and used for the experiment by the continuous spectrum positron. If the sample with width 2 mm were measured, the resolving power became about 1.2 m rad and the average coincidence counter coefficiency about 50 cps by radiation source 1GBq 22Na. A positronium emission spectroscopy is explained as the experimental example of a combination of low-energy position beam and 2D-ACAR. (S.Y.)

  11. 2D Saturable Absorbers for Fibre Lasers

    Robert I. Woodward

    2015-11-01

    Full Text Available Two-dimensional (2D nanomaterials are an emergent and promising platform for future photonic and optoelectronic applications. Here, we review recent progress demonstrating the application of 2D nanomaterials as versatile, wideband saturable absorbers for Q-switching and mode-locking fibre lasers. We focus specifically on the family of few-layer transition metal dichalcogenides, including MoS2, MoSe2 and WS2.

  12. Beltrami States in 2D Electron Magnetohydrodynamics

    Shivamoggi, B. K.

    2015-01-01

    In this paper, the Hamiltonian formulations along with the Poisson brackets for two-dimensional (2D) electron magnetohydrodynamics (EMHD) flows are developed. These formulations are used to deduce the Beltrami states for 2D EMHD flows. In the massless electron limit, the EMHD Beltrami states reduce to the force-free states, though there is no force-free Beltrami state in the general EMHD case.

  13. Matrix models and 2-D gravity

    In these lectures, I shall focus on the matrix formulation of 2-d gravity. In the first one, I shall discuss the main results of the continuum formulation of 2-d gravity, starting from the first renormalization group calculations which led to the concept of the conformal anomaly, going through the Polyakov bosonic string and the Liouville action, up to the recent results on the scaling properties of conformal field theories coupled to 2-d gravity. In the second lecture, I shall discuss the discrete formulation of 2-d gravity in term of random lattices, and the mapping onto random matrix models. The occurrence of critical points in the planar limit and the scaling limit at those critical points will be described, as well as the identification of these scaling limits with continuum 2-d gravity coupled to some matter field theory. In the third lecture, the double scaling limit in the one matrix model, and its connection with continuum non perturbative 2-d gravity, will be presented. The connection with the KdV hierarchy and the general form of the string equation will be discuted. In the fourth lecture, I shall discuss the non-perturbative effects present in the non perturbative solutions, in the case of pure gravity. The Schwinger-Dyson equations for pure gravity in the double scaling limit are described and their compatibility with the solutions of the string equation for pure gravity is shown to be somewhat problematic

  14. 2d index and surface operators

    In this paper we compute the superconformal index of 2d (2,2) supersymmetric gauge theories. The 2d superconformal index, a.k.a. flavored elliptic genus, is computed by a unitary matrix integral much like the matrix integral that computes the 4d superconformal index. We compute the 2d index explicitly for a number of examples. In the case of abelian gauge theories we see that the index is invariant under flop transition and under CY-LG correspondence. The index also provides a powerful check of the Seiberg-type duality for non-abelian gauge theories discovered by Hori and Tong. In the later half of the paper, we study half-BPS surface operators in N=2 superconformal gauge theories. They are engineered by coupling the 2d (2,2) supersymmetric gauge theory living on the support of the surface operator to the 4d N=2 theory, so that different realizations of the same surface operator with a given Levi type are related by a 2d analogue of the Seiberg duality. The index of this coupled system is computed by using the tools developed in the first half of the paper. The superconformal index in the presence of surface defect is expected to be invariant under generalized S-duality. We demonstrate that it is indeed the case. In doing so the Seiberg-type duality of the 2d theory plays an important role

  15. Xe irradiation of graphene on Ir(111): From trapping to blistering

    Herbig, Charlotte; Ã hlgren, E. Harriet; Schröder, Ulrike A.; Martínez-Galera, Antonio J.; Arman, Mohammad A.; Kotakoski, Jani; Knudsen, Jan; Krasheninnikov, Arkady V.; Michely, Thomas

    2015-08-01

    Using x-ray photoelectron spectroscopy, thermal desorption spectroscopy, and scanning tunneling microscopy, we show that upon keV Xe+ irradiation of graphene on Ir(111), Xe atoms are trapped under the graphene. Upon annealing, aggregation of Xe leads to graphene bulges and blisters. The efficient trapping is an unexpected and remarkable phenomenon given the absence of chemical binding of Xe to Ir and to graphene, the weak interaction of a perfect graphene layer with Ir(111), as well as the substantial damage to graphene due to irradiation. By combining molecular dynamics simulations and density functional theory calculations with our experiments, we uncover the mechanism of trapping. We describe ways to avoid blister formation during graphene growth, and also demonstrate how ion implantation can be used to intentionally create blisters without introducing damage to the graphene layer. Our approach may provide a pathway to synthesize new materials at a substrate—2D material interface or to enable confined reactions at high pressures and temperatures.

  16. 2-D DOA Estimation Based on 2D-MUSIC%基于2D-MUSIC算法的DOA估计

    康亚芳; 王静; 张清泉; 行小帅

    2014-01-01

    This paper discussed the performance of classical two-dimensional DOA estimation with 2D-MUSIC, based on the mathematical model of planar array and 2D-MUSIC DOA estimation, Taking uniform planar array for example, comput-er simulation experiment was carried for the effect of three kinds of different parameters on 2-D DOA estimation, and the simulation results were analyzed. And also verification test about the corresponding algorithm performance under the differ-ent parameters was discussed.%利用经典的2D-MUSIC算法对二维阵列的DOA估计进行了研究,在平面阵列数学模型以及2D-MUSIC算法的DOA估计模型基础上,以均匀平面阵列为例,对3种不同参数的DOA估计进行了计算机仿真,分析了仿真结果。得出了在不同参数变化趋势下DOA估计的相应变化情况。

  17. Investigation of the Poisoning Mechanism of Lead on the CeO2-WO3 Catalyst for the NH3-SCR Reaction via in Situ IR and Raman Spectroscopy Measurement.

    Peng, Yue; Si, Wenzhe; Li, Xiang; Chen, Jianjun; Li, Junhua; Crittenden, John; Hao, Jiming

    2016-09-01

    The in situ IR and Raman spectroscopy measurements were conducted to investigate lead poisoning on the CeO2-WO3 catalysts. The deactivation mechanisms were studied with respect to the changes of surface acidity, redox property, nitrate/nitrite adsorption behaviors, and key active sites (note that the results of structure-activity relationship of CeO2-WO3 were based on our previous research). (1) Lewis acid sites originated from CeO2 and crystalline WO3, whereas Brønsted acid sites originated from Ce2(WO4)3. The poisoned catalysts exhibited a lower surface acidity than the fresh catalysts: the number of acid sites decreased, and their thermal stability weakened. (2) The reducibility of catalysts and the amount of active oxygen exhibited a smaller influence after poisoning because lead preferred to bond with surface WOx species rather than CeO2. (3) The quantity of active nitrate species decreased due to the lead coverage on the catalyst and the partial bridged-nitrate species induced by lead exhibited a low degree of activity at 200 °C. (4) Crystalline WO3 and Ce2(WO4)3 originated from the transformation of polytungstate sites. These sites were the key active sites during the SCR process. The formation temperatures of polytungstate on the poisoned catalysts were higher than those on the fresh catalysts. PMID:27480109

  18. Infrared spectra of U.S. automobile original finishes (1998-2000). IX. identification of bismuth oxychloride and silver/white mica pearlescent pigments using extended range FT-IR spectroscopy, XRF spectrometry, and SEM/EDS analysis.

    Suzuki, Edward M

    2014-09-01

    Bismuth oxychloride (BiOCl) was the first viable synthetic pearl pigment developed 50 years ago. It was only used for a limited time period in automotive paint (model years 1998-2000), serving to produce luster for a single Chrysler black metallic color. Identification of this pigment in an unknown automotive paint can thus facilitate determination of the vehicle of origin. Bismuth oxychloride imparts effects similar to those produced by silver/white mica pearlescent pigments, and such a pigment was used together with bismuth oxychloride in at least one original equipment manufacturer (OEM) basecoat. Silver/white micas are now used primarily in white pearl tricoat systems. This article describes the identification of bismuth oxychloride and silver/white mica pearlescent pigments in automotive finishes using FT-IR spectroscopy, X-ray fluorescence (XRF) spectrometry, and SEM/EDS analysis. Data for some cadmium pigments, which were used in automotive paint several decades ago, are also presented as they produce infrared absorptions similar to that of bismuth oxychloride. PMID:24646090

  19. Construction of a 2D Co(II) Coordination Polymer with (4,4)-Connected Topology: Synthesis, Crystal Structure, and Surface Photo-electric Property

    Li, Jiaming [Qinzhou Univ., Qinzhou (China)

    2014-04-15

    A 2D grid-like (4, 4)-connected topology coordination polymer, [Co(BTA){sub 2}(H{sub 2}O){sub 2}]{sub n}, where HBTA = 2-(1H-benzotriazol-1-yl)acetic acid, has been synthesized by hydrothermal method and characterized by single crystal X-ray diffraction, IR spectroscopy, elemental analysis and surface photovoltage spectroscopy (SPS). X-ray diffraction analyses indicated that displays octahedral metal centers with secondary building units (SBUs) [Co(BTA){sub 2}(H{sub 2}O){sub 2}] bridged by the BTA. ligands. In the crystal, the 2D supramolecular architecture is further supported by O-H···O, O-H···N, C-H···O hydrogen bonds and π··π stacking interactions. The SPS of polymer 1 indicates that there are positive response bands in the range of 300.600 nm showing photo-electric conversion properties. There are good relationships between SPS and UV-Vis spectra.

  20. Construction of a 2D Co(II) Coordination Polymer with (4,4)-Connected Topology: Synthesis, Crystal Structure, and Surface Photo-electric Property

    A 2D grid-like (4, 4)-connected topology coordination polymer, [Co(BTA)2(H2O)2]n, where HBTA = 2-(1H-benzotriazol-1-yl)acetic acid, has been synthesized by hydrothermal method and characterized by single crystal X-ray diffraction, IR spectroscopy, elemental analysis and surface photovoltage spectroscopy (SPS). X-ray diffraction analyses indicated that displays octahedral metal centers with secondary building units (SBUs) [Co(BTA)2(H2O)2] bridged by the BTA. ligands. In the crystal, the 2D supramolecular architecture is further supported by O-H···O, O-H···N, C-H···O hydrogen bonds and π··π stacking interactions. The SPS of polymer 1 indicates that there are positive response bands in the range of 300.600 nm showing photo-electric conversion properties. There are good relationships between SPS and UV-Vis spectra